# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2282637'
loop_
_audit_author_name
_audit_author_address
'Terry E.Hass'
;Department of Chemistry, Tufts University
United States of America
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H37 Cl2 N P2 Ru S'
_chemical_formula_weight         833.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   20.3288(10)
_cell_length_b                   20.6729(10)
_cell_length_c                   8.8263(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3709.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9555
_cell_measurement_theta_min      2.5092
_cell_measurement_theta_max      25.4608

_exptl_crystal_description       block
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698880
_exptl_absorpt_correction_T_max  0.7411
_exptl_absorpt_process_details   
;
SADABS-2016/2  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo fine focus sealed tube'
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Photon II area detector'
_diffrn_measurement_method       'generic ω and φ'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            147851
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6820
_reflns_number_gt                6296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0067P)²+10.1039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00072(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2839 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6820
_refine_ls_number_parameters     452
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_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
Ru01 Ru 0.27834(2) 0.34699(2) 0.89769(5) 0.01234(11) Uani 1 1 d . . . . .
S005 S 0.10154(8) 0.49857(8) 0.9861(2) 0.0318(4) Uani 1 1 d . . . . .
P002 P 0.20393(7) 0.29680(7) 0.73732(17) 0.0141(3) Uani 1 1 d . . . . .
P003 P 0.33904(7) 0.40253(7) 0.71825(16) 0.0131(3) Uani 1 1 d . . . . .
N007 N 0.2095(2) 0.4194(2) 0.9242(5) 0.0193(12) Uani 1 1 d . . . . .
C00A C 0.2138(3) 0.1592(3) 0.4009(12) 0.0221(11) Uani 1 1 d . . . . .
H00A H 0.186575 0.143865 0.321109 0.027 Uiso 1 1 calc R U . . .
C00B C 0.1527(3) 0.3452(3) 0.6089(6) 0.0151(12) Uani 1 1 d . . . . .
C00C C 0.1913(3) 0.2086(3) 0.4950(7) 0.0225(13) Uani 1 1 d . . . . .
H00C H 0.148444 0.225939 0.481219 0.027 Uiso 1 1 calc R U . . .
C00D C 0.3359(3) 0.4689(3) 0.4349(6) 0.0197(13) Uani 1 1 d . . . . .
H00D H 0.376380 0.448040 0.412270 0.024 Uiso 1 1 calc R U . . .
C00E C 0.3740(3) 0.5014(3) 0.9207(7) 0.0185(13) Uani 1 1 d . . . . .
H00E H 0.335428 0.489464 0.974806 0.022 Uiso 1 1 calc R U . . .
C00F C 0.2321(3) 0.2327(3) 0.6103(7) 0.0182(12) Uani 1 1 d . . . . .
C00G C 0.1447(3) 0.2542(3) 0.8599(6) 0.0171(13) Uani 1 1 d . . . . .
C00H C 0.0963(3) 0.1553(3) 0.9606(7) 0.0243(13) Uani 1 1 d . . . . .
H00H H 0.092825 0.109429 0.959084 0.029 Uiso 1 1 calc R U . . .
C00I C 0.1648(3) 0.4525(3) 0.9511(7) 0.0172(12) Uani 1 1 d . . . . .
C00J C 0.3584(3) 0.2817(3) 0.9781(7) 0.0208(13) Uani 1 1 d . . . . .
H00J H 0.390243 0.263317 0.912128 0.025 Uiso 1 1 calc R U . . .
C00K C 0.2967(3) 0.2548(3) 1.0187(7) 0.0197(12) Uani 1 1 d . . . . .
H00K H 0.280445 0.214206 0.984813 0.024 Uiso 1 1 calc R U . . .
C00L C 0.3939(3) 0.4648(3) 0.7956(6) 0.0157(12) Uani 1 1 d . . . . .
C00M C 0.1095(3) 0.2890(3) 0.9704(7) 0.0204(12) Uani 1 1 d . . . . .
H00M H 0.114689 0.334571 0.976469 0.024 Uiso 1 1 calc R U . . .
C00N C 0.2941(3) 0.2056(3) 0.6292(7) 0.0182(12) Uani 1 1 d . . . . .
H00N H 0.322349 0.221778 0.706156 0.022 Uiso 1 1 calc R U . . .
C00O C 0.3156(3) 0.1550(3) 0.5367(7) 0.0212(13) Uani 1 1 d . . . . .
H00O H 0.357726 0.136340 0.552532 0.025 Uiso 1 1 calc R U . . .
C00P C 0.4517(3) 0.4833(3) 0.7188(7) 0.0211(13) Uani 1 1 d . . . . .
H00P H 0.466278 0.458963 0.633826 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.3034(3) 0.4548(3) 0.5702(6) 0.0167(12) Uani 1 1 d . . . . .
C00R C 0.3632(3) 0.3433(3) 1.0577(6) 0.0196(12) Uani 1 1 d . . . . .
H00R H 0.399498 0.372150 1.054198 0.023 Uiso 1 1 calc R U . . .
C00S C 0.4103(3) 0.5554(3) 0.9671(7) 0.0218(13) Uani 1 1 d . . . . .
H00S H 0.395986 0.580090 1.051646 0.026 Uiso 1 1 calc R U . . .
C00T C 0.4535(3) 0.3272(3) 0.6900(7) 0.0172(12) Uani 1 1 d . . . . .
H00T H 0.465726 0.344630 0.785551 0.021 Uiso 1 1 calc R U . . .
C00U C 0.3100(3) 0.5126(3) 0.3344(7) 0.0247(14) Uani 1 1 d . . . . .
H00U H 0.332553 0.521156 0.242158 0.030 Uiso 1 1 calc R U . . .
C00V C 0.1772(3) 0.3589(3) 0.4633(7) 0.0204(12) Uani 1 1 d . . . . .
H00V H 0.218958 0.342399 0.434288 0.025 Uiso 1 1 calc R U . . .
C00W C 0.4668(3) 0.5729(3) 0.8903(9) 0.0218(11) Uani 1 1 d . . . . .
H00W H 0.491415 0.609572 0.922246 0.026 Uiso 1 1 calc R U . . .
C00X C 0.3959(3) 0.3491(3) 0.6176(6) 0.0123(11) Uani 1 1 d . . . . .
C00Y C 0.0676(3) 0.2580(3) 1.0704(7) 0.0236(13) Uani 1 1 d . . . . .
H00Y H 0.043418 0.282508 1.142455 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.0805(3) 0.4206(3) 0.4030(9) 0.0221(11) Uani 1 1 d . . . . .
H00Z H 0.055718 0.445897 0.333688 0.027 Uiso 1 1 calc R U . . .
C01A C 0.0920(3) 0.3707(3) 0.6481(7) 0.0191(12) Uani 1 1 d . . . . .
H01A H 0.074446 0.362436 0.746014 0.023 Uiso 1 1 calc R U . . .
C01B C 0.1415(3) 0.3959(3) 0.3612(7) 0.0248(14) Uani 1 1 d . . . . .
H01B H 0.158717 0.404295 0.263114 0.030 Uiso 1 1 calc R U . . .
C01C C 0.4756(3) 0.2546(3) 0.4810(7) 0.0206(13) Uani 1 1 d . . . . .
H01C H 0.502460 0.222410 0.435384 0.025 Uiso 1 1 calc R U . . .
C01D C 0.3046(3) 0.3527(3) 1.1409(6) 0.0207(13) Uani 1 1 d . . . . .
H01D H 0.294591 0.389300 1.201862 0.025 Uiso 1 1 calc R U . . .
C010 C 0.2513(3) 0.5448(3) 0.3652(7) 0.0280(16) Uani 1 1 d . . . . .
H010 H 0.233294 0.574553 0.294525 0.034 Uiso 1 1 calc R U . . .
C011 C 0.4924(3) 0.2806(3) 0.6224(7) 0.0206(13) Uani 1 1 d . . . . .
H011 H 0.531038 0.265955 0.672423 0.025 Uiso 1 1 calc R U . . .
C012 C 0.2626(3) 0.2976(3) 1.1179(7) 0.0210(13) Uani 1 1 d . . . . .
H012 H 0.220248 0.290985 1.160655 0.025 Uiso 1 1 calc R U . . .
C013 C 0.0608(3) 0.1912(3) 1.0654(7) 0.0265(14) Uani 1 1 d . . . . .
H013 H 0.031811 0.170060 1.133842 0.032 Uiso 1 1 calc R U . . .
C014 C 0.4191(3) 0.2764(2) 0.4083(8) 0.0194(11) Uani 1 1 d . . . . .
H014 H 0.407859 0.260130 0.311025 0.023 Uiso 1 1 calc R U . . .
C015 C 0.0565(3) 0.4081(3) 0.5463(7) 0.0218(13) Uani 1 1 d . . . . .
H015 H 0.015020 0.425256 0.575580 0.026 Uiso 1 1 calc R U . . .
C016 C 0.2199(3) 0.5322(3) 0.5015(8) 0.0297(15) Uani 1 1 d . . . . .
H016 H 0.180323 0.554587 0.525076 0.036 Uiso 1 1 calc R U . . .
C017 C 0.2449(3) 0.4878(3) 0.6038(7) 0.0245(14) Uani 1 1 d . . . . .
H017 H 0.222501 0.479773 0.696419 0.029 Uiso 1 1 calc R U . . .
C018 C 0.4876(3) 0.5369(3) 0.7665(7) 0.0214(13) Uani 1 1 d . . . . .
H018 H 0.526596 0.548874 0.714021 0.026 Uiso 1 1 calc R U . . .
C019 C 0.3792(3) 0.3219(3) 0.4778(6) 0.0171(12) Uani 1 1 d . . . . .
H019 H 0.339582 0.334957 0.429489 0.020 Uiso 1 1 calc R U . . .
N008 C 0.2755(3) 0.1322(3) 0.4225(8) 0.0231(15) Uani 1 1 d . . . . .
H H 0.290218 0.098101 0.358827 0.028 Uiso 1 1 calc R U . . .
N009 C 0.1370(3) 0.1871(3) 0.8576(6) 0.0200(13) Uani 1 1 d . . . . .
HA H 0.160177 0.162519 0.783942 0.024 Uiso 1 1 calc R U . . .
Cl04 Cl 0.42084(9) 0.13669(8) 0.18417(19) 0.0319(4) Uani 1 1 d . . . . .
Cl06 Cl 0.43199(10) 0.11948(11) -0.1426(2) 0.0452(5) Uani 1 1 d . . . . .
C01E C 0.4564(3) 0.0913(3) 0.0373(8) 0.0337(17) Uani 1 1 d . . . . .
H01E H 0.443427 0.045387 0.048329 0.040 Uiso 1 1 calc R U . . .
H01F H 0.504956 0.093721 0.045498 0.040 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
Ru01 N007 2.064(5) . ?
Ru01 C01D 2.215(6) . ?
Ru01 C00K 2.216(6) . ?
Ru01 C012 2.219(6) . ?
Ru01 C00J 2.230(6) . ?
Ru01 C00R 2.230(6) . ?
Ru01 P003 2.3127(15) . ?
Ru01 P002 2.3169(15) . ?
S005 C00I 1.629(6) . ?
P002 C00F 1.827(6) . ?
P002 C00B 1.836(6) . ?
P002 C00G 1.843(6) . ?
P003 C00X 1.830(6) . ?
P003 C00L 1.836(6) . ?
P003 C00Q 1.844(6) . ?
N007 C00I 1.162(7) . ?
C00A N008 1.387(8) . ?
C00A C00C 1.394(9) . ?
C00A H00A 0.9500 . ?
C00B C01A 1.386(8) . ?
C00B C00V 1.407(8) . ?
C00C C00F 1.404(8) . ?
C00C H00C 0.9500 . ?
C00D C00U 1.372(8) . ?
C00D C00Q 1.396(8) . ?
C00D H00D 0.9500 . ?
C00E C00L 1.398(8) . ?
C00E C00S 1.399(8) . ?
C00E H00E 0.9500 . ?
C00F C00N 1.390(8) . ?
C00G N009 1.395(8) . ?
C00G C00M 1.407(8) . ?
C00H C013 1.388(9) . ?
C00H N009 1.396(8) . ?
C00H H00H 0.9500 . ?
C00J C00K 1.419(8) . ?
C00J C00R 1.456(8) . ?
C00J H00J 0.9500 . ?
C00K C012 1.424(9) . ?
C00K H00K 0.9500 . ?
C00L C00P 1.410(8) . ?
C00M C00Y 1.384(8) . ?
C00M H00M 0.9500 . ?
C00N C00O 1.397(8) . ?
C00N H00N 0.9500 . ?
C00O N008 1.379(9) . ?
C00O H00O 0.9500 . ?
C00P C018 1.392(8) . ?
C00P H00P 0.9500 . ?
C00Q C017 1.404(8) . ?
C00R C01D 1.413(9) . ?
C00R H00R 0.9500 . ?
C00S C00W 1.383(9) . ?
C00S H00S 0.9500 . ?
C00T C011 1.383(8) . ?
C00T C00X 1.408(8) . ?
C00T H00T 0.9500 . ?
C00U C010 1.393(9) . ?
C00U H00U 0.9500 . ?
C00V C01B 1.386(8) . ?
C00V H00V 0.9500 . ?
C00W C018 1.389(9) . ?
C00W H00W 0.9500 . ?
C00X C019 1.398(8) . ?
C00Y C013 1.389(9) . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.381(10) . ?
C00Z C01B 1.391(8) . ?
C00Z H00Z 0.9500 . ?
C01A C015 1.388(8) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C C014 1.391(8) . ?
C01C C011 1.401(8) . ?
C01C H01C 0.9500 . ?
C01D C012 1.438(9) . ?
C01D H01D 0.9500 . ?
C010 C016 1.387(9) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C019 1.386(8) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C017 1.385(9) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
N008 H 0.9500 . ?
N009 HA 0.9500 . ?
Cl04 C01E 1.756(7) . ?
Cl06 C01E 1.763(7) . ?
C01E H01E 0.9900 . ?
C01E H01F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Ru01 C01D 90.8(2) . . ?
N007 Ru01 C00K 133.1(2) . . ?
C01D Ru01 C00K 62.5(2) . . ?
N007 Ru01 C012 97.9(2) . . ?
C01D Ru01 C012 37.8(2) . . ?
C00K Ru01 C012 37.5(2) . . ?
N007 Ru01 C00J 153.9(2) . . ?
C01D Ru01 C00J 63.1(2) . . ?
C00K Ru01 C00J 37.2(2) . . ?
C012 Ru01 C00J 63.1(2) . . ?
N007 Ru01 C00R 118.5(2) . . ?
C01D Ru01 C00R 37.1(2) . . ?
C00K Ru01 C00R 62.3(2) . . ?
C012 Ru01 C00R 62.7(2) . . ?
C00J Ru01 C00R 38.1(2) . . ?
N007 Ru01 P003 94.55(13) . . ?
C01D Ru01 P003 120.58(17) . . ?
C00K Ru01 P003 131.86(16) . . ?
C012 Ru01 P003 154.86(16) . . ?
C00J Ru01 P003 97.40(16) . . ?
C00R Ru01 P003 92.19(16) . . ?
N007 Ru01 P002 87.22(14) . . ?
C01D Ru01 P002 140.63(17) . . ?
C00K Ru01 P002 91.10(16) . . ?
C012 Ru01 P002 103.59(17) . . ?
C00J Ru01 P002 113.58(17) . . ?
C00R Ru01 P002 151.19(16) . . ?
P003 Ru01 P002 98.76(5) . . ?
C00F P002 C00B 101.2(3) . . ?
C00F P002 C00G 102.6(3) . . ?
C00B P002 C00G 104.6(3) . . ?
C00F P002 Ru01 119.7(2) . . ?
C00B P002 Ru01 120.25(19) . . ?
C00G P002 Ru01 106.39(18) . . ?
C00X P003 C00L 102.7(3) . . ?
C00X P003 C00Q 104.9(3) . . ?
C00L P003 C00Q 95.2(3) . . ?
C00X P003 Ru01 111.73(18) . . ?
C00L P003 Ru01 114.68(19) . . ?
C00Q P003 Ru01 124.50(19) . . ?
C00I N007 Ru01 168.8(4) . . ?
N008 C00A C00C 120.6(7) . . ?
N008 C00A H00A 119.7 . . ?
C00C C00A H00A 119.7 . . ?
C01A C00B C00V 117.8(5) . . ?
C01A C00B P002 123.9(5) . . ?
C00V C00B P002 118.2(4) . . ?
C00A C00C C00F 119.9(6) . . ?
C00A C00C H00C 120.0 . . ?
C00F C00C H00C 120.0 . . ?
C00U C00D C00Q 120.6(6) . . ?
C00U C00D H00D 119.7 . . ?
C00Q C00D H00D 119.7 . . ?
C00L C00E C00S 120.6(5) . . ?
C00L C00E H00E 119.7 . . ?
C00S C00E H00E 119.7 . . ?
C00N C00F C00C 118.7(6) . . ?
C00N C00F P002 120.2(5) . . ?
C00C C00F P002 121.2(5) . . ?
N009 C00G C00M 117.5(5) . . ?
N009 C00G P002 122.7(4) . . ?
C00M C00G P002 119.6(4) . . ?
C013 C00H N009 119.3(6) . . ?
C013 C00H H00H 120.3 . . ?
N009 C00H H00H 120.3 . . ?
N007 C00I S005 179.1(6) . . ?
C00K C00J C00R 106.2(5) . . ?
C00K C00J Ru01 70.9(3) . . ?
C00R C00J Ru01 71.0(3) . . ?
C00K C00J H00J 126.9 . . ?
C00R C00J H00J 126.9 . . ?
Ru01 C00J H00J 123.0 . . ?
C00J C00K C012 110.0(5) . . ?
C00J C00K Ru01 71.9(3) . . ?
C012 C00K Ru01 71.4(3) . . ?
C00J C00K H00K 125.0 . . ?
C012 C00K H00K 125.0 . . ?
Ru01 C00K H00K 123.3 . . ?
C00E C00L C00P 118.4(5) . . ?
C00E C00L P003 119.8(4) . . ?
C00P C00L P003 121.1(5) . . ?
C00Y C00M C00G 121.2(5) . . ?
C00Y C00M H00M 119.4 . . ?
C00G C00M H00M 119.4 . . ?
C00F C00N C00O 121.0(6) . . ?
C00F C00N H00N 119.5 . . ?
C00O C00N H00N 119.5 . . ?
N008 C00O C00N 119.9(6) . . ?
N008 C00O H00O 120.0 . . ?
C00N C00O H00O 120.0 . . ?
C018 C00P C00L 120.5(6) . . ?
C018 C00P H00P 119.8 . . ?
C00L C00P H00P 119.8 . . ?
C00D C00Q C017 118.7(5) . . ?
C00D C00Q P003 122.9(4) . . ?
C017 C00Q P003 117.9(4) . . ?
C01D C00R C00J 108.4(5) . . ?
C01D C00R Ru01 70.9(3) . . ?
C00J C00R Ru01 70.9(3) . . ?
C01D C00R H00R 125.8 . . ?
C00J C00R H00R 125.8 . . ?
Ru01 C00R H00R 124.0 . . ?
C00W C00S C00E 120.3(6) . . ?
C00W C00S H00S 119.8 . . ?
C00E C00S H00S 119.8 . . ?
C011 C00T C00X 120.2(5) . . ?
C011 C00T H00T 119.9 . . ?
C00X C00T H00T 119.9 . . ?
C00D C00U C010 121.1(6) . . ?
C00D C00U H00U 119.4 . . ?
C010 C00U H00U 119.4 . . ?
C01B C00V C00B 121.3(6) . . ?
C01B C00V H00V 119.3 . . ?
C00B C00V H00V 119.3 . . ?
C00S C00W C018 119.9(5) . . ?
C00S C00W H00W 120.1 . . ?
C018 C00W H00W 120.1 . . ?
C019 C00X C00T 118.3(5) . . ?
C019 C00X P003 121.1(4) . . ?
C00T C00X P003 120.0(4) . . ?
C00M C00Y C013 120.1(6) . . ?
C00M C00Y H00Y 120.0 . . ?
C013 C00Y H00Y 120.0 . . ?
C015 C00Z C01B 119.3(6) . . ?
C015 C00Z H00Z 120.3 . . ?
C01B C00Z H00Z 120.3 . . ?
C00B C01A C015 120.9(6) . . ?
C00B C01A H01A 119.6 . . ?
C015 C01A H01A 119.6 . . ?
C00V C01B C00Z 119.8(6) . . ?
C00V C01B H01B 120.1 . . ?
C00Z C01B H01B 120.1 . . ?
C014 C01C C011 119.2(5) . . ?
C014 C01C H01C 120.4 . . ?
C011 C01C H01C 120.4 . . ?
C00R C01D C012 108.5(5) . . ?
C00R C01D Ru01 72.0(3) . . ?
C012 C01D Ru01 71.2(3) . . ?
C00R C01D H01D 125.8 . . ?
C012 C01D H01D 125.8 . . ?
Ru01 C01D H01D 122.7 . . ?
C016 C010 C00U 118.4(6) . . ?
C016 C010 H010 120.8 . . ?
C00U C010 H010 120.8 . . ?
C00T C011 C01C 120.8(6) . . ?
C00T C011 H011 119.6 . . ?
C01C C011 H011 119.6 . . ?
C00K C012 C01D 106.9(5) . . ?
C00K C012 Ru01 71.2(3) . . ?
C01D C012 Ru01 71.0(3) . . ?
C00K C012 H012 126.5 . . ?
C01D C012 H012 126.5 . . ?
Ru01 C012 H012 123.0 . . ?
C00H C013 C00Y 120.1(6) . . ?
C00H C013 H013 120.0 . . ?
C00Y C013 H013 120.0 . . ?
C019 C014 C01C 120.0(6) . . ?
C019 C014 H014 120.0 . . ?
C01C C014 H014 120.0 . . ?
C00Z C015 C01A 120.9(6) . . ?
C00Z C015 H015 119.6 . . ?
C01A C015 H015 119.6 . . ?
C017 C016 C010 121.3(6) . . ?
C017 C016 H016 119.3 . . ?
C010 C016 H016 119.3 . . ?
C016 C017 C00Q 119.7(6) . . ?
C016 C017 H017 120.1 . . ?
C00Q C017 H017 120.1 . . ?
C00W C018 C00P 120.3(6) . . ?
C00W C018 H018 119.8 . . ?
C00P C018 H018 119.8 . . ?
C014 C019 C00X 121.4(6) . . ?
C014 C019 H019 119.3 . . ?
C00X C019 H019 119.3 . . ?
C00O N008 C00A 119.8(6) . . ?
C00O N008 H 120.1 . . ?
C00A N008 H 120.1 . . ?
C00G N009 C00H 121.7(6) . . ?
C00G N009 HA 119.1 . . ?
C00H N009 HA 119.1 . . ?
Cl04 C01E Cl06 111.8(4) . . ?
Cl04 C01E H01E 109.2 . . ?
Cl06 C01E H01E 109.2 . . ?
Cl04 C01E H01F 109.2 . . ?
Cl06 C01E H01F 109.2 . . ?
H01E C01E H01F 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00F P002 C00B C01A 137.4(5) . . . . ?
C00G P002 C00B C01A 31.1(6) . . . . ?
Ru01 P002 C00B C01A -88.2(5) . . . . ?
C00F P002 C00B C00V -44.4(5) . . . . ?
C00G P002 C00B C00V -150.8(4) . . . . ?
Ru01 P002 C00B C00V 89.9(5) . . . . ?
N008 C00A C00C C00F 1.8(10) . . . . ?
C00A C00C C00F C00N -1.0(9) . . . . ?
C00A C00C C00F P002 -179.3(5) . . . . ?
C00B P002 C00F C00N 147.0(5) . . . . ?
C00G P002 C00F C00N -105.1(5) . . . . ?
Ru01 P002 C00F C00N 12.3(5) . . . . ?
C00B P002 C00F C00C -34.8(5) . . . . ?
C00G P002 C00F C00C 73.1(5) . . . . ?
Ru01 P002 C00F C00C -169.5(4) . . . . ?
C00F P002 C00G N009 8.8(5) . . . . ?
C00B P002 C00G N009 114.1(5) . . . . ?
Ru01 P002 C00G N009 -117.6(5) . . . . ?
C00F P002 C00G C00M -177.0(5) . . . . ?
C00B P002 C00G C00M -71.7(5) . . . . ?
Ru01 P002 C00G C00M 56.5(5) . . . . ?
C00R C00J C00K C012 1.0(6) . . . . ?
Ru01 C00J C00K C012 -61.5(4) . . . . ?
C00R C00J C00K Ru01 62.6(4) . . . . ?
C00S C00E C00L C00P 0.7(8) . . . . ?
C00S C00E C00L P003 -170.2(5) . . . . ?
C00X P003 C00L C00E -157.8(5) . . . . ?
C00Q P003 C00L C00E 95.6(5) . . . . ?
Ru01 P003 C00L C00E -36.4(5) . . . . ?
C00X P003 C00L C00P 31.5(5) . . . . ?
C00Q P003 C00L C00P -75.1(5) . . . . ?
Ru01 P003 C00L C00P 153.0(4) . . . . ?
N009 C00G C00M C00Y -1.7(9) . . . . ?
P002 C00G C00M C00Y -176.1(5) . . . . ?
C00C C00F C00N C00O -0.6(9) . . . . ?
P002 C00F C00N C00O 177.7(4) . . . . ?
C00F C00N C00O N008 1.4(9) . . . . ?
C00E C00L C00P C018 -0.4(9) . . . . ?
P003 C00L C00P C018 170.5(5) . . . . ?
C00U C00D C00Q C017 -2.2(9) . . . . ?
C00U C00D C00Q P003 -174.0(5) . . . . ?
C00X P003 C00Q C00D -26.1(5) . . . . ?
C00L P003 C00Q C00D 78.5(5) . . . . ?
Ru01 P003 C00Q C00D -156.6(4) . . . . ?
C00X P003 C00Q C017 162.0(5) . . . . ?
C00L P003 C00Q C017 -93.4(5) . . . . ?
Ru01 P003 C00Q C017 31.5(6) . . . . ?
C00K C00J C00R C01D -1.2(6) . . . . ?
Ru01 C00J C00R C01D 61.3(4) . . . . ?
C00K C00J C00R Ru01 -62.5(4) . . . . ?
C00L C00E C00S C00W -0.6(9) . . . . ?
C00Q C00D C00U C010 1.0(9) . . . . ?
C01A C00B C00V C01B -0.8(9) . . . . ?
P002 C00B C00V C01B -179.1(5) . . . . ?
C00E C00S C00W C018 0.1(9) . . . . ?
C011 C00T C00X C019 0.7(8) . . . . ?
C011 C00T C00X P003 171.8(4) . . . . ?
C00L P003 C00X C019 -140.5(4) . . . . ?
C00Q P003 C00X C019 -41.5(5) . . . . ?
Ru01 P003 C00X C019 96.0(4) . . . . ?
C00L P003 C00X C00T 48.6(5) . . . . ?
C00Q P003 C00X C00T 147.7(4) . . . . ?
Ru01 P003 C00X C00T -74.8(5) . . . . ?
C00G C00M C00Y C013 1.6(9) . . . . ?
C00V C00B C01A C015 0.4(8) . . . . ?
P002 C00B C01A C015 178.6(4) . . . . ?
C00B C00V C01B C00Z 0.5(9) . . . . ?
C015 C00Z C01B C00V 0.2(9) . . . . ?
C00J C00R C01D C012 0.9(6) . . . . ?
Ru01 C00R C01D C012 62.3(4) . . . . ?
C00J C00R C01D Ru01 -61.3(4) . . . . ?
C00D C00U C010 C016 0.9(10) . . . . ?
C00X C00T C011 C01C 0.4(9) . . . . ?
C014 C01C C011 C00T 0.2(9) . . . . ?
C00J C00K C012 C01D -0.5(7) . . . . ?
Ru01 C00K C012 C01D -62.4(4) . . . . ?
C00J C00K C012 Ru01 61.9(4) . . . . ?
C00R C01D C012 C00K -0.3(7) . . . . ?
Ru01 C01D C012 C00K 62.5(4) . . . . ?
C00R C01D C012 Ru01 -62.8(4) . . . . ?
N009 C00H C013 C00Y -2.0(10) . . . . ?
C00M C00Y C013 C00H 0.3(10) . . . . ?
C011 C01C C014 C019 -1.9(8) . . . . ?
C01B C00Z C015 C01A -0.6(9) . . . . ?
C00B C01A C015 C00Z 0.3(9) . . . . ?
C00U C010 C016 C017 -1.5(10) . . . . ?
C010 C016 C017 C00Q 0.2(10) . . . . ?
C00D C00Q C017 C016 1.6(9) . . . . ?
P003 C00Q C017 C016 173.8(5) . . . . ?
C00S C00W C018 C00P 0.2(9) . . . . ?
C00L C00P C018 C00W -0.1(9) . . . . ?
C01C C014 C019 C00X 3.1(8) . . . . ?
C00T C00X C019 C014 -2.4(8) . . . . ?
P003 C00X C019 C014 -173.4(4) . . . . ?
C00N C00O N008 C00A -0.7(9) . . . . ?
C00C C00A N008 C00O -1.0(10) . . . . ?
C00M C00G N009 C00H -0.1(9) . . . . ?
P002 C00G N009 C00H 174.1(5) . . . . ?
C013 C00H N009 C00G 2.0(9) . . . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2282639'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 N P2 Ru Se'
_chemical_formula_sum            'C42 H35 N P2 Ru Se'
_chemical_formula_weight         795.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   18.2161(14)
_cell_length_b                   10.9631(8)
_cell_length_c                   18.8210(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.698(2)
_cell_angle_gamma                90
_cell_volume                     3414.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    3623
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.43
_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.651
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52316
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.230
_diffrn_reflns_theta_max         30.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10479
_reflns_number_gt                6628
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+1.2500P] 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         10479
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.72873(2) 0.56316(2) 0.68687(2) 0.00945(7) Uani 1 1 d . . . . .
Se1 Se 0.82434(2) 0.45637(3) 0.64004(2) 0.01508(9) Uani 1 1 d . . . . .
P1 P 0.83173(5) 0.54456(7) 0.81373(5) 0.01030(18) Uani 1 1 d . . . . .
P2 P 0.65332(5) 0.38410(8) 0.67098(5) 0.01105(18) Uani 1 1 d . . . . .
N1 N 0.78474(19) 0.5828(3) 0.48724(19) 0.0228(7) Uani 1 1 d . . . . .
C1 C 0.7987(2) 0.5338(3) 0.5453(2) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.7140(2) 0.7569(3) 0.7101(2) 0.0152(8) Uani 1 1 d . . . . .
H2 H 0.743155 0.794821 0.759302 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6389(2) 0.6975(3) 0.6868(2) 0.0147(8) Uani 1 1 d . . . . .
H3 H 0.609119 0.687690 0.717600 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6157(2) 0.6551(3) 0.6090(2) 0.0161(8) Uani 1 1 d . . . . .
H4 H 0.567302 0.612556 0.578226 0.019 Uiso 1 1 calc R U . . .
C5 C 0.6771(2) 0.6873(3) 0.5857(2) 0.0170(8) Uani 1 1 d . . . . .
H5 H 0.677614 0.669794 0.536513 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7389(2) 0.7510(3) 0.6491(2) 0.0172(8) Uani 1 1 d . . . . .
H6 H 0.787505 0.783173 0.649666 0.021 Uiso 1 1 calc R U . . .
C7 C 0.8897(2) 0.6869(3) 0.8453(2) 0.0126(7) Uani 1 1 d . . . . .
C8 C 0.9225(2) 0.7359(3) 0.7967(2) 0.0175(8) Uani 1 1 d . . . . .
H8 H 0.909847 0.699847 0.747001 0.021 Uiso 1 1 calc R U . . .
C9 C 0.9732(2) 0.8361(3) 0.8195(2) 0.0195(8) Uani 1 1 d . . . . .
H9 H 0.995262 0.868159 0.785767 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9916(2) 0.8895(3) 0.8912(2) 0.0173(8) Uani 1 1 d . . . . .
H10 H 1.026912 0.957716 0.907259 0.021 Uiso 1 1 calc R U . . .
C11 C 0.9587(2) 0.8435(3) 0.9396(2) 0.0206(8) Uani 1 1 d . . . . .
H11 H 0.970892 0.881023 0.988724 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9077(2) 0.7426(3) 0.9171(2) 0.0159(8) Uani 1 1 d . . . . .
H12 H 0.885207 0.711682 0.950804 0.019 Uiso 1 1 calc R U . . .
C13 C 0.9163(2) 0.4371(3) 0.83625(19) 0.0122(7) Uani 1 1 d . . . . .
C14 C 0.9967(2) 0.4693(3) 0.8809(2) 0.0176(8) Uani 1 1 d . . . . .
H14 H 1.009682 0.550530 0.899524 0.021 Uiso 1 1 calc R U . . .
C15 C 1.0576(2) 0.3840(3) 0.8981(2) 0.0199(8) Uani 1 1 d . . . . .
H15 H 1.112237 0.407273 0.927832 0.024 Uiso 1 1 calc R U . . .
C16 C 1.0393(2) 0.2642(3) 0.8722(2) 0.0186(8) Uani 1 1 d . . . . .
H16 H 1.081184 0.205317 0.885155 0.022 Uiso 1 1 calc R U . . .
C17 C 0.9603(2) 0.2313(3) 0.8278(2) 0.0196(8) Uani 1 1 d . . . . .
H17 H 0.947540 0.150104 0.809047 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8993(2) 0.3172(3) 0.8106(2) 0.0176(8) Uani 1 1 d . . . . .
H18 H 0.844829 0.293665 0.780594 0.021 Uiso 1 1 calc R U . . .
C19 C 0.7995(2) 0.5147(3) 0.8924(2) 0.0140(7) Uani 1 1 d . . . . .
C20 C 0.7452(2) 0.5957(3) 0.9020(2) 0.0179(8) Uani 1 1 d . . . . .
H20 H 0.728586 0.666451 0.870092 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7152(2) 0.5745(4) 0.9572(2) 0.0232(9) Uani 1 1 d . . . . .
H21 H 0.678370 0.630470 0.963243 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7390(2) 0.4709(4) 1.0040(2) 0.0257(10) Uani 1 1 d . . . . .
H22 H 0.718142 0.455499 1.041697 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7930(3) 0.3908(3) 0.9955(2) 0.0250(9) Uani 1 1 d . . . . .
H23 H 0.809105 0.319807 1.027252 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8242(2) 0.4129(3) 0.9408(2) 0.0203(8) Uani 1 1 d . . . . .
H24 H 0.862523 0.358178 0.936449 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6126(2) 0.3195(3) 0.5715(2) 0.0127(7) Uani 1 1 d . . . . .
C26 C 0.6201(2) 0.3836(3) 0.5113(2) 0.0150(7) Uani 1 1 d . . . . .
H26 H 0.643676 0.462619 0.521071 0.018 Uiso 1 1 calc R U . . .
C27 C 0.5933(2) 0.3337(3) 0.4367(2) 0.0183(8) Uani 1 1 d . . . . .
H27 H 0.599268 0.378426 0.396185 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5585(2) 0.2201(3) 0.4214(2) 0.0178(8) Uani 1 1 d . . . . .
H28 H 0.540246 0.186183 0.370398 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5501(2) 0.1554(3) 0.4805(2) 0.0197(8) Uani 1 1 d . . . . .
H29 H 0.525776 0.076926 0.469943 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5766(2) 0.2036(3) 0.5547(2) 0.0165(8) Uani 1 1 d . . . . .
H30 H 0.570573 0.157947 0.594867 0.020 Uiso 1 1 calc R U . . .
C31 C 0.5622(2) 0.4064(3) 0.6891(2) 0.0132(7) Uani 1 1 d . . . . .
C32 C 0.4854(2) 0.3609(3) 0.6410(2) 0.0187(8) Uani 1 1 d . . . . .
H32 H 0.477944 0.315532 0.595490 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4206(2) 0.3818(3) 0.6594(2) 0.0245(9) Uani 1 1 d . . . . .
H33 H 0.369001 0.349980 0.626484 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4296(2) 0.4480(3) 0.7248(2) 0.0229(9) Uani 1 1 d . . . . .
H34 H 0.384889 0.460631 0.737517 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5047(2) 0.4959(3) 0.7718(2) 0.0204(8) Uani 1 1 d . . . . .
H35 H 0.511301 0.543866 0.816126 0.024 Uiso 1 1 calc R U . . .
C36 C 0.5700(2) 0.4738(3) 0.7543(2) 0.0159(8) Uani 1 1 d . . . . .
H36 H 0.621428 0.505585 0.787628 0.019 Uiso 1 1 calc R U . . .
C37 C 0.6969(2) 0.2460(3) 0.7283(2) 0.0134(7) Uani 1 1 d . . . . .
C38 C 0.7001(2) 0.2305(3) 0.8024(2) 0.0144(7) Uani 1 1 d . . . . .
H38 H 0.672720 0.286384 0.821400 0.017 Uiso 1 1 calc R U . . .
C39 C 0.7428(2) 0.1342(3) 0.8493(2) 0.0188(8) Uani 1 1 d . . . . .
H39 H 0.745491 0.126030 0.900603 0.023 Uiso 1 1 calc R U . . .
C40 C 0.7814(2) 0.0501(3) 0.8222(2) 0.0214(8) Uani 1 1 d . . . . .
H40 H 0.809946 -0.016249 0.854262 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7780(2) 0.0634(3) 0.7478(2) 0.0201(8) Uani 1 1 d . . . . .
H41 H 0.804057 0.005554 0.728465 0.024 Uiso 1 1 calc R U . . .
C42 C 0.7368(2) 0.1609(3) 0.7014(2) 0.0177(8) Uani 1 1 d . . . . .
H42 H 0.735579 0.170181 0.650687 0.021 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 C3 2.202(3) . ?
Ru1 C5 2.205(3) . ?
Ru1 C2 2.207(3) . ?
Ru1 C4 2.210(3) . ?
Ru1 C6 2.211(3) . ?
Ru1 P2 2.3423(9) . ?
Ru1 P1 2.3493(9) . ?
Ru1 Se1 2.5424(5) . ?
Se1 C1 1.850(4) . ?
P1 C19 1.836(4) . ?
P1 C7 1.838(3) . ?
P1 C13 1.843(3) . ?
P2 C37 1.836(3) . ?
P2 C25 1.843(4) . ?
P2 C31 1.845(4) . ?
N1 C1 1.147(5) . ?
C2 C6 1.400(5) . ?
C2 C3 1.410(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.433(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.392(5) . ?
C7 C8 1.393(5) . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.390(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.388(5) . ?
C25 C30 1.405(4) . ?
C26 C27 1.391(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 C42 1.402(5) . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru1 C5 62.50(13) . . ?
C3 Ru1 C2 37.30(13) . . ?
C5 Ru1 C2 62.21(13) . . ?
C3 Ru1 C4 37.63(13) . . ?
C5 Ru1 C4 37.16(13) . . ?
C2 Ru1 C4 62.34(13) . . ?
C3 Ru1 C6 62.53(14) . . ?
C5 Ru1 C6 37.88(13) . . ?
C2 Ru1 C6 36.94(13) . . ?
C4 Ru1 C6 62.74(13) . . ?
C3 Ru1 P2 99.46(10) . . ?
C5 Ru1 P2 113.02(10) . . ?
C2 Ru1 P2 135.92(10) . . ?
C4 Ru1 P2 87.89(9) . . ?
C6 Ru1 P2 149.62(10) . . ?
C3 Ru1 P1 109.65(10) . . ?
C5 Ru1 P1 143.34(10) . . ?
C2 Ru1 P1 89.65(10) . . ?
C4 Ru1 P1 147.24(10) . . ?
C6 Ru1 P1 105.60(10) . . ?
P2 Ru1 P1 103.52(3) . . ?
C3 Ru1 Se1 157.65(10) . . ?
C5 Ru1 Se1 95.26(10) . . ?
C2 Ru1 Se1 132.01(10) . . ?
C4 Ru1 Se1 124.32(10) . . ?
C6 Ru1 Se1 98.99(10) . . ?
P2 Ru1 Se1 91.15(3) . . ?
P1 Ru1 Se1 86.58(3) . . ?
C1 Se1 Ru1 100.90(11) . . ?
C19 P1 C7 102.98(16) . . ?
C19 P1 C13 102.64(16) . . ?
C7 P1 C13 98.99(15) . . ?
C19 P1 Ru1 116.53(12) . . ?
C7 P1 Ru1 111.20(11) . . ?
C13 P1 Ru1 121.69(11) . . ?
C37 P2 C25 99.91(16) . . ?
C37 P2 C31 101.67(15) . . ?
C25 P2 C31 103.14(16) . . ?
C37 P2 Ru1 121.96(11) . . ?
C25 P2 Ru1 114.66(12) . . ?
C31 P2 Ru1 112.97(11) . . ?
N1 C1 Se1 178.3(3) . . ?
C6 C2 C3 109.2(3) . . ?
C6 C2 Ru1 71.7(2) . . ?
C3 C2 Ru1 71.17(19) . . ?
C6 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
Ru1 C2 H2 123.4 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Ru1 71.5(2) . . ?
C4 C3 Ru1 71.48(19) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Ru1 C3 H3 122.5 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Ru1 71.2(2) . . ?
C3 C4 Ru1 70.90(19) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Ru1 C4 H4 123.4 . . ?
C4 C5 C6 108.2(3) . . ?
C4 C5 Ru1 71.6(2) . . ?
C6 C5 Ru1 71.3(2) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
Ru1 C5 H5 122.9 . . ?
C2 C6 C5 107.1(3) . . ?
C2 C6 Ru1 71.4(2) . . ?
C5 C6 Ru1 70.84(19) . . ?
C2 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
Ru1 C6 H6 123.0 . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 P1 123.9(3) . . ?
C8 C7 P1 117.5(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 118.3(3) . . ?
C18 C13 P1 118.8(3) . . ?
C14 C13 P1 122.9(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P1 123.2(3) . . ?
C20 C19 P1 118.3(3) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 P2 120.0(2) . . ?
C30 C25 P2 121.9(3) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 117.8(3) . . ?
C36 C31 P2 117.8(3) . . ?
C32 C31 P2 124.5(3) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C38 C37 C42 118.3(3) . . ?
C38 C37 P2 121.4(3) . . ?
C42 C37 P2 119.9(3) . . ?
C37 C38 C39 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C2 C3 C4 -0.8(4) . . . . ?
Ru1 C2 C3 C4 -62.8(2) . . . . ?
C6 C2 C3 Ru1 61.9(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
Ru1 C3 C4 C5 -62.1(2) . . . . ?
C2 C3 C4 Ru1 62.8(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
Ru1 C4 C5 C6 -62.2(2) . . . . ?
C3 C4 C5 Ru1 61.8(2) . . . . ?
C3 C2 C6 C5 0.6(4) . . . . ?
Ru1 C2 C6 C5 62.2(2) . . . . ?
C3 C2 C6 Ru1 -61.6(2) . . . . ?
C4 C5 C6 C2 -0.1(4) . . . . ?
Ru1 C5 C6 C2 -62.6(2) . . . . ?
C4 C5 C6 Ru1 62.4(2) . . . . ?
C19 P1 C7 C12 5.8(3) . . . . ?
C13 P1 C7 C12 -99.5(3) . . . . ?
Ru1 P1 C7 C12 131.4(3) . . . . ?
C19 P1 C7 C8 -179.3(3) . . . . ?
C13 P1 C7 C8 75.4(3) . . . . ?
Ru1 P1 C7 C8 -53.8(3) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
P1 C7 C8 C9 -173.8(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C8 C7 C12 C11 -1.2(5) . . . . ?
P1 C7 C12 C11 173.6(3) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C19 P1 C13 C18 83.7(3) . . . . ?
C7 P1 C13 C18 -170.7(3) . . . . ?
Ru1 P1 C13 C18 -48.8(3) . . . . ?
C19 P1 C13 C14 -93.5(3) . . . . ?
C7 P1 C13 C14 12.1(3) . . . . ?
Ru1 P1 C13 C14 134.0(3) . . . . ?
C18 C13 C14 C15 0.7(6) . . . . ?
P1 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C13 1.0(6) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
P1 C13 C18 C17 -178.0(3) . . . . ?
C7 P1 C19 C24 -116.3(3) . . . . ?
C13 P1 C19 C24 -13.9(3) . . . . ?
Ru1 P1 C19 C24 121.7(3) . . . . ?
C7 P1 C19 C20 66.3(3) . . . . ?
C13 P1 C19 C20 168.7(3) . . . . ?
Ru1 P1 C19 C20 -55.7(3) . . . . ?
C24 C19 C20 C21 -1.2(5) . . . . ?
P1 C19 C20 C21 176.3(3) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C19 -1.7(6) . . . . ?
C20 C19 C24 C23 2.2(5) . . . . ?
P1 C19 C24 C23 -175.2(3) . . . . ?
C37 P2 C25 C26 -139.2(3) . . . . ?
C31 P2 C25 C26 116.2(3) . . . . ?
Ru1 P2 C25 C26 -7.0(3) . . . . ?
C37 P2 C25 C30 38.1(3) . . . . ?
C31 P2 C25 C30 -66.5(3) . . . . ?
Ru1 P2 C25 C30 170.3(3) . . . . ?
C30 C25 C26 C27 -0.6(5) . . . . ?
P2 C25 C26 C27 176.7(3) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C29 C30 C25 0.1(6) . . . . ?
C26 C25 C30 C29 0.3(5) . . . . ?
P2 C25 C30 C29 -177.0(3) . . . . ?
C37 P2 C31 C36 87.7(3) . . . . ?
C25 P2 C31 C36 -169.1(3) . . . . ?
Ru1 P2 C31 C36 -44.7(3) . . . . ?
C37 P2 C31 C32 -93.0(3) . . . . ?
C25 P2 C31 C32 10.3(3) . . . . ?
Ru1 P2 C31 C32 134.6(3) . . . . ?
C36 C31 C32 C33 -1.0(5) . . . . ?
P2 C31 C32 C33 179.7(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 C36 -2.0(5) . . . . ?
C34 C35 C36 C31 1.4(5) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
P2 C31 C36 C35 179.4(3) . . . . ?
C25 P2 C37 C38 -148.6(3) . . . . ?
C31 P2 C37 C38 -42.8(3) . . . . ?
Ru1 P2 C37 C38 84.0(3) . . . . ?
C25 P2 C37 C42 39.4(3) . . . . ?
C31 P2 C37 C42 145.2(3) . . . . ?
Ru1 P2 C37 C42 -88.1(3) . . . . ?
C42 C37 C38 C39 1.0(5) . . . . ?
P2 C37 C38 C39 -171.1(3) . . . . ?
C37 C38 C39 C40 -1.6(5) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C41 C42 C37 -1.1(5) . . . . ?
C38 C37 C42 C41 0.3(5) . . . . ?
P2 C37 C42 C41 172.6(3) . . . . ?

_refine_diff_density_max         0.768
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.149

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

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2282640'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek' 'Louisiana State University'
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_Kirss3              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         38 Report
RESPONSE: The crystal exhibited full-molecule disorder. Anisotropic refinement
was not possible for atoms lighter than P, and phenyl rings were idealized with
AFIX 66. Many other restraints and constraints were necessary.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 N P2 Ru Se'
_chemical_formula_sum            'C37 H33 N P2 Ru Se'
_chemical_formula_weight         733.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   13.1668(9)
_cell_length_b                   21.2752(12)
_cell_length_c                   11.1139(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3113.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(5)
_cell_measurement_reflns_used    3491
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.32
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.803
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33888
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7747
_reflns_number_gt                5305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+39.5790P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7747
_refine_ls_number_parameters     237
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.1060
_refine_ls_wR_factor_ref         0.2270
_refine_ls_wR_factor_gt          0.2107
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.169
_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
Ru1 Ru 0.71476(11) 0.50013(10) 0.8717(5) 0.0213(3) Uani 0.671(2) 1 d D . P A 1
Se1 Se 0.6244(2) 0.55939(12) 0.7044(4) 0.0365(7) Uani 0.671(2) 1 d D . P A 1
P1 P 0.6360(6) 0.4086(4) 0.8213(7) 0.0177(13) Uani 0.671(2) 1 d D . P A 1
P2 P 0.8546(5) 0.4872(3) 0.7513(8) 0.0213(9) Uani 0.671(2) 1 d D . P A 1
N1 N 0.6326(19) 0.6909(5) 0.800(2) 0.059(6) Uiso 0.671(2) 1 d D . P A 1
C1 C 0.4945(7) 0.4092(7) 0.8096(18) 0.023(6) Uiso 0.671(2) 1 d DG . P A 1
C2 C 0.4438(9) 0.4623(6) 0.8511(15) 0.018(4) Uiso 0.671(2) 1 d G . P A 1
H2 H 0.481340 0.498173 0.875776 0.021 Uiso 0.671(2) 1 calc R U P A 1
C3 C 0.3384(9) 0.4628(6) 0.8563(16) 0.024(5) Uiso 0.671(2) 1 d G . P A 1
H3 H 0.303786 0.499131 0.884649 0.029 Uiso 0.671(2) 1 calc R U P A 1
C4 C 0.2835(7) 0.4103(8) 0.8202(18) 0.030(9) Uiso 0.671(2) 1 d G . P A 1
H4 H 0.211431 0.410702 0.823795 0.036 Uiso 0.671(2) 1 calc R U P A 1
C5 C 0.3341(11) 0.3572(6) 0.7788(17) 0.022(5) Uiso 0.671(2) 1 d G . P A 1
H5 H 0.296630 0.321315 0.754065 0.026 Uiso 0.671(2) 1 calc R U P A 1
C6 C 0.4396(11) 0.3566(6) 0.7735(18) 0.020(6) Uiso 0.671(2) 1 d G . P A 1
H6 H 0.474185 0.320357 0.745190 0.024 Uiso 0.671(2) 1 calc R U P A 1
C7 C 0.6589(12) 0.3683(7) 0.6745(10) 0.017(4) Uiso 0.671(2) 1 d DG . P A 1
C8 C 0.6165(12) 0.3973(6) 0.5743(14) 0.023(5) Uiso 0.671(2) 1 d G . P A 1
H8 H 0.579050 0.435234 0.583380 0.028 Uiso 0.671(2) 1 calc R U P A 1
C9 C 0.6288(14) 0.3709(8) 0.4609(11) 0.043(7) Uiso 0.671(2) 1 d G . P A 1
H9 H 0.599840 0.390733 0.392419 0.052 Uiso 0.671(2) 1 calc R U P A 1
C10 C 0.6836(14) 0.3155(8) 0.4476(11) 0.024(5) Uiso 0.671(2) 1 d G . P A 1
H10 H 0.691992 0.297412 0.370122 0.029 Uiso 0.671(2) 1 calc R U P A 1
C11 C 0.7259(14) 0.2865(7) 0.5478(14) 0.038(7) Uiso 0.671(2) 1 d G . P A 1
H11 H 0.763355 0.248591 0.538786 0.045 Uiso 0.671(2) 1 calc R U P A 1
C12 C 0.7136(13) 0.3129(7) 0.6613(12) 0.030(6) Uiso 0.671(2) 1 d G . P A 1
H12 H 0.742566 0.293091 0.729748 0.036 Uiso 0.671(2) 1 calc R U P A 1
C13 C 0.6575(11) 0.3473(6) 0.9354(12) 0.018(4) Uiso 0.671(2) 1 d DG . P A 1
C14 C 0.5821(9) 0.3326(7) 1.0183(14) 0.022(5) Uiso 0.671(2) 1 d G . P A 1
H14 H 0.517184 0.351888 1.012412 0.027 Uiso 0.671(2) 1 calc R U P A 1
C15 C 0.6017(10) 0.2898(7) 1.1099(13) 0.029(6) Uiso 0.671(2) 1 d G . P A 1
H15 H 0.550145 0.279787 1.166538 0.035 Uiso 0.671(2) 1 calc R U P A 1
C16 C 0.6967(11) 0.2617(6) 1.1185(12) 0.023(5) Uiso 0.671(2) 1 d G . P A 1
H16 H 0.710044 0.232391 1.181103 0.028 Uiso 0.671(2) 1 calc R U P A 1
C17 C 0.7721(9) 0.2763(7) 1.0356(14) 0.026(5) Uiso 0.671(2) 1 d G . P A 1
H17 H 0.836983 0.257094 1.041541 0.031 Uiso 0.671(2) 1 calc R U P A 1
C18 C 0.7525(10) 0.3192(7) 0.9441(12) 0.018(5) Uiso 0.671(2) 1 d G . P A 1
H18 H 0.804023 0.329195 0.887414 0.022 Uiso 0.671(2) 1 calc R U P A 1
C19 C 0.9352(14) 0.4181(7) 0.7770(16) 0.024(7) Uiso 0.671(2) 1 d DG . P A 1
C20 C 0.9669(13) 0.4059(7) 0.8939(13) 0.022(5) Uiso 0.671(2) 1 d G . P A 1
H20 H 0.948817 0.433786 0.957206 0.026 Uiso 0.671(2) 1 calc R U P A 1
C21 C 1.0251(13) 0.3529(8) 0.9184(12) 0.034(6) Uiso 0.671(2) 1 d G . P A 1
H21 H 1.046746 0.344549 0.998298 0.040 Uiso 0.671(2) 1 calc R U P A 1
C22 C 1.0515(12) 0.3121(6) 0.8258(17) 0.022(5) Uiso 0.671(2) 1 d G . P A 1
H22 H 1.091268 0.275901 0.842483 0.027 Uiso 0.671(2) 1 calc R U P A 1
C23 C 1.0198(13) 0.3244(7) 0.7088(14) 0.040(6) Uiso 0.671(2) 1 d G . P A 1
H23 H 1.037862 0.296490 0.645573 0.048 Uiso 0.671(2) 1 calc R U P A 1
C24 C 0.9616(13) 0.3774(8) 0.6844(11) 0.025(5) Uiso 0.671(2) 1 d G . P A 1
H24 H 0.939934 0.385726 0.604478 0.030 Uiso 0.671(2) 1 calc R U P A 1
C25 C 0.9473(10) 0.5525(5) 0.7752(15) 0.018(3) Uiso 0.671(2) 1 d DG . P A 1
C26 C 1.0506(11) 0.5432(5) 0.7937(17) 0.023(7) Uiso 0.671(2) 1 d G . P A 1
H26 H 1.077013 0.501698 0.799128 0.028 Uiso 0.671(2) 1 calc R U P A 1
C27 C 1.1153(8) 0.5945(7) 0.8043(19) 0.021(3) Uiso 0.671(2) 1 d G . P A 1
H27 H 1.185900 0.588122 0.816973 0.025 Uiso 0.671(2) 1 calc R U P A 1
C28 C 1.0767(9) 0.6552(5) 0.7964(19) 0.028(6) Uiso 0.671(2) 1 d G . P A 1
H28 H 1.120864 0.690243 0.803680 0.034 Uiso 0.671(2) 1 calc R U P A 1
C29 C 0.9733(10) 0.6645(4) 0.7779(17) 0.028(5) Uiso 0.671(2) 1 d G . P A 1
H29 H 0.946939 0.705942 0.772543 0.034 Uiso 0.671(2) 1 calc R U P A 1
C30 C 0.9087(8) 0.6131(6) 0.7673(14) 0.023(5) Uiso 0.671(2) 1 d G . P A 1
H30 H 0.838049 0.619519 0.754698 0.028 Uiso 0.671(2) 1 calc R U P A 1
C31 C 0.839(2) 0.4925(16) 0.588(2) 0.050(8) Uiso 0.671(2) 1 d D . P A 1
H31A H 0.795821 0.528794 0.568490 0.074 Uiso 0.671(2) 1 calc R U P A 1
H31B H 0.905184 0.497468 0.549749 0.074 Uiso 0.671(2) 1 calc R U P A 1
H31C H 0.806195 0.454043 0.558156 0.074 Uiso 0.671(2) 1 calc R U P A 1
C32 C 0.6281(17) 0.6398(3) 0.7680(13) 0.026(5) Uiso 0.671(2) 1 d D . P A 1
C33 C 0.7467(14) 0.4752(10) 1.0598(15) 0.024(5) Uiso 0.671(2) 1 d D . P A 1
H33 H 0.768683 0.434187 1.081019 0.028 Uiso 0.671(2) 1 calc R U P A 1
C34 C 0.6443(15) 0.4961(10) 1.0527(14) 0.027(5) Uiso 0.671(2) 1 d D . P A 1
H34 H 0.585207 0.472117 1.069987 0.033 Uiso 0.671(2) 1 calc R U P A 1
C35 C 0.6479(16) 0.5596(9) 1.0149(18) 0.037(7) Uiso 0.671(2) 1 d D . P A 1
H35 H 0.589788 0.585381 1.003107 0.044 Uiso 0.671(2) 1 calc R U P A 1
C36 C 0.7485(14) 0.5796(8) 0.9969(18) 0.021(5) Uiso 0.671(2) 1 d D . P A 1
H36 H 0.770672 0.619605 0.969336 0.025 Uiso 0.671(2) 1 calc R U P A 1
C37 C 0.8103(13) 0.5268(8) 1.0293(15) 0.015(4) Uiso 0.671(2) 1 d D . P A 1
H37 H 0.882490 0.526395 1.030156 0.018 Uiso 0.671(2) 1 calc R U P A 1
Ru1A Ru 0.7138(3) 0.50056(18) 0.7266(6) 0.0213(3) Uani 0.329(2) 1 d D . P A 2
Se1A Se 0.6232(5) 0.5544(2) 0.8996(6) 0.0391(17) Uani 0.329(2) 1 d D . P A 2
P1A P 0.6352(13) 0.4066(8) 0.7727(13) 0.0177(13) Uani 0.329(2) 1 d D . P A 2
P2A P 0.8559(9) 0.4858(5) 0.8412(13) 0.0213(9) Uani 0.329(2) 1 d D . P A 2
N1A N 0.654(4) 0.6912(6) 0.847(4) 0.059(6) Uiso 0.329(2) 1 d D . P A 2
C1A C 0.4940(15) 0.4098(16) 0.770(4) 0.012(9) Uiso 0.329(2) 1 d DG . P A 2
C2A C 0.437(2) 0.4627(13) 0.742(3) 0.052(18) Uiso 0.329(2) 1 d G . P A 2
H2A H 0.469473 0.499756 0.713647 0.063 Uiso 0.329(2) 1 calc R U P A 2
C3A C 0.332(2) 0.4614(14) 0.754(3) 0.025(11) Uiso 0.329(2) 1 d G . P A 2
H3A H 0.292730 0.497616 0.735292 0.030 Uiso 0.329(2) 1 calc R U P A 2
C4A C 0.2840(15) 0.4072(17) 0.795(4) 0.037(19) Uiso 0.329(2) 1 d G . P A 2
H4A H 0.212261 0.406358 0.804020 0.044 Uiso 0.329(2) 1 calc R U P A 2
C5A C 0.341(2) 0.3543(14) 0.823(4) 0.029(13) Uiso 0.329(2) 1 d G . P A 2
H5A H 0.308535 0.317240 0.851103 0.035 Uiso 0.329(2) 1 calc R U P A 2
C6A C 0.446(2) 0.3556(14) 0.810(4) 0.044(18) Uiso 0.329(2) 1 d G . P A 2
H6A H 0.485279 0.319379 0.829459 0.052 Uiso 0.329(2) 1 calc R U P A 2
C7A C 0.656(2) 0.3484(14) 0.649(2) 0.021(10) Uiso 0.329(2) 1 d DG . P A 2
C8A C 0.5747(19) 0.3323(17) 0.576(3) 0.046(16) Uiso 0.329(2) 1 d G . P A 2
H8A H 0.509501 0.349868 0.590138 0.056 Uiso 0.329(2) 1 calc R U P A 2
C9A C 0.589(2) 0.2904(18) 0.481(3) 0.044(15) Uiso 0.329(2) 1 d G . P A 2
H9A H 0.532869 0.279358 0.430938 0.053 Uiso 0.329(2) 1 calc R U P A 2
C10A C 0.684(3) 0.2646(15) 0.460(3) 0.037(13) Uiso 0.329(2) 1 d G . P A 2
H10A H 0.693384 0.236012 0.395130 0.045 Uiso 0.329(2) 1 calc R U P A 2
C11A C 0.765(2) 0.2808(15) 0.533(3) 0.032(12) Uiso 0.329(2) 1 d G . P A 2
H11A H 0.830533 0.263177 0.518521 0.038 Uiso 0.329(2) 1 calc R U P A 2
C12A C 0.751(2) 0.3227(14) 0.628(2) 0.016(9) Uiso 0.329(2) 1 d G . P A 2
H12A H 0.807167 0.333687 0.677722 0.019 Uiso 0.329(2) 1 calc R U P A 2
C13A C 0.657(3) 0.3650(15) 0.916(2) 0.018(4) Uiso 0.329(2) 1 d DG . P A 2
C14A C 0.610(3) 0.3907(14) 1.017(3) 0.053(17) Uiso 0.329(2) 1 d G . P A 2
H14A H 0.566100 0.425716 1.008537 0.064 Uiso 0.329(2) 1 calc R U P A 2
C15A C 0.629(3) 0.3652(16) 1.130(2) 0.030(12) Uiso 0.329(2) 1 d G . P A 2
H15A H 0.596781 0.382712 1.198883 0.036 Uiso 0.329(2) 1 calc R U P A 2
C16A C 0.693(3) 0.3139(17) 1.142(2) 0.034(13) Uiso 0.329(2) 1 d G . P A 2
H16A H 0.705740 0.296477 1.219286 0.041 Uiso 0.329(2) 1 calc R U P A 2
C17A C 0.740(3) 0.2883(15) 1.041(3) 0.043(16) Uiso 0.329(2) 1 d G . P A 2
H17A H 0.784018 0.253246 1.049343 0.052 Uiso 0.329(2) 1 calc R U P A 2
C18A C 0.722(3) 0.3138(16) 0.928(2) 0.022(11) Uiso 0.329(2) 1 d G . P A 2
H18A H 0.753339 0.296249 0.858995 0.027 Uiso 0.329(2) 1 calc R U P A 2
C19A C 0.938(3) 0.4172(13) 0.808(4) 0.015(11) Uiso 0.329(2) 1 d DG . P A 2
C20A C 0.975(3) 0.3774(17) 0.896(2) 0.047(16) Uiso 0.329(2) 1 d G . P A 2
H20A H 0.960862 0.385639 0.978747 0.057 Uiso 0.329(2) 1 calc R U P A 2
C21A C 1.034(3) 0.3256(15) 0.865(3) 0.033(11) Uiso 0.329(2) 1 d G . P A 2
H21A H 1.059146 0.298360 0.925297 0.039 Uiso 0.329(2) 1 calc R U P A 2
C22A C 1.054(2) 0.3135(12) 0.744(4) 0.032(12) Uiso 0.329(2) 1 d G . P A 2
H22A H 1.094305 0.278099 0.722589 0.039 Uiso 0.329(2) 1 calc R U P A 2
C23A C 1.017(3) 0.3533(17) 0.656(2) 0.025(10) Uiso 0.329(2) 1 d G . P A 2
H23A H 1.031179 0.345116 0.573330 0.030 Uiso 0.329(2) 1 calc R U P A 2
C24A C 0.959(3) 0.4052(16) 0.687(3) 0.051(17) Uiso 0.329(2) 1 d G . P A 2
H24A H 0.932895 0.432396 0.626778 0.062 Uiso 0.329(2) 1 calc R U P A 2
C25A C 0.944(2) 0.5536(10) 0.836(3) 0.018(3) Uiso 0.329(2) 1 d DG . P A 2
C26A C 0.9078(16) 0.6114(13) 0.875(3) 0.036(11) Uiso 0.329(2) 1 d G . P A 2
H26A H 0.841224 0.614568 0.907098 0.044 Uiso 0.329(2) 1 calc R U P A 2
C27A C 0.969(2) 0.6646(9) 0.866(3) 0.022(8) Uiso 0.329(2) 1 d G . P A 2
H27A H 0.943831 0.704074 0.893114 0.026 Uiso 0.329(2) 1 calc R U P A 2
C28A C 1.066(2) 0.6599(11) 0.819(3) 0.024(13) Uiso 0.329(2) 1 d G . P A 2
H28A H 1.107775 0.696262 0.813226 0.029 Uiso 0.329(2) 1 calc R U P A 2
C29A C 1.1026(18) 0.6021(14) 0.780(3) 0.021(3) Uiso 0.329(2) 1 d G . P A 2
H29A H 1.169114 0.598944 0.747323 0.025 Uiso 0.329(2) 1 calc R U P A 2
C30A C 1.042(2) 0.5489(11) 0.788(3) 0.027(15) Uiso 0.329(2) 1 d G . P A 2
H30A H 1.066508 0.509437 0.761306 0.032 Uiso 0.329(2) 1 calc R U P A 2
C31A C 0.846(5) 0.478(3) 1.004(3) 0.043(15) Uiso 0.329(2) 1 d D . P A 2
H31D H 0.804135 0.512537 1.036212 0.065 Uiso 0.329(2) 1 calc R U P A 2
H31E H 0.815674 0.437889 1.024924 0.065 Uiso 0.329(2) 1 calc R U P A 2
H31F H 0.914443 0.481013 1.040004 0.065 Uiso 0.329(2) 1 calc R U P A 2
C32A C 0.642(3) 0.6386(5) 0.864(3) 0.023(9) Uiso 0.329(2) 1 d D . P A 2
C33A C 0.749(3) 0.4825(19) 0.535(2) 0.031(12) Uiso 0.329(2) 1 d D . P A 2
H33A H 0.768991 0.442123 0.507291 0.037 Uiso 0.329(2) 1 calc R U P A 2
C34A C 0.813(3) 0.532(2) 0.577(3) 0.06(2) Uiso 0.329(2) 1 d D . P A 2
H34A H 0.885155 0.530381 0.581075 0.078 Uiso 0.329(2) 1 calc R U P A 2
C35A C 0.751(3) 0.5834(15) 0.612(3) 0.037(14) Uiso 0.329(2) 1 d D . P A 2
H35A H 0.775012 0.622520 0.642056 0.044 Uiso 0.329(2) 1 calc R U P A 2
C36A C 0.647(3) 0.5672(14) 0.597(3) 0.021(10) Uiso 0.329(2) 1 d D . P A 2
H36A H 0.588931 0.591687 0.617009 0.025 Uiso 0.329(2) 1 calc R U P A 2
C37A C 0.648(3) 0.5063(18) 0.543(2) 0.029(11) Uiso 0.329(2) 1 d D . P A 2
H37A H 0.589207 0.484450 0.516412 0.035 Uiso 0.329(2) 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 C33 2.197(15) . ?
Ru1 C35 2.216(16) . ?
Ru1 C34 2.217(15) . ?
Ru1 C37 2.230(15) . ?
Ru1 C36 2.235(15) . ?
Ru1 P1 2.276(8) . ?
Ru1 P2 2.292(7) . ?
Ru1 Se1 2.542(4) . ?
Se1 C32 1.8506(13) . ?
P1 C13 1.841(10) . ?
P1 C7 1.867(10) . ?
P1 C1 1.869(10) . ?
P2 C31 1.83(2) . ?
P2 C19 1.834(10) . ?
P2 C25 1.869(10) . ?
N1 C32 1.1476(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.421(18) . ?
C33 C37 1.422(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.433(17) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
Ru1A C36A 2.210(19) . ?
Ru1A C33A 2.21(2) . ?
Ru1A C34A 2.22(2) . ?
Ru1A C37A 2.22(2) . ?
Ru1A C35A 2.23(2) . ?
Ru1A P2A 2.284(13) . ?
Ru1A P1A 2.308(19) . ?
Ru1A Se1A 2.536(7) . ?
Se1A C32A 1.8502(14) . ?
P1A C13A 1.843(17) . ?
P1A C1A 1.861(17) . ?
P1A C7A 1.872(17) . ?
P2A C31A 1.83(3) . ?
P2A C19A 1.850(16) . ?
P2A C25A 1.855(16) . ?
N1A C32A 1.1472(13) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C33A C37A 1.42(2) . ?
C33A C34A 1.43(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.43(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.42(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.43(2) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Ru1 C35 62.0(8) . . ?
C33 Ru1 C34 37.6(5) . . ?
C35 Ru1 C34 37.3(5) . . ?
C33 Ru1 C37 37.5(5) . . ?
C35 Ru1 C37 61.0(8) . . ?
C34 Ru1 C37 62.2(7) . . ?
C33 Ru1 C36 63.4(7) . . ?
C35 Ru1 C36 36.8(5) . . ?
C34 Ru1 C36 63.1(7) . . ?
C37 Ru1 C36 37.4(5) . . ?
C33 Ru1 P1 96.6(6) . . ?
C35 Ru1 P1 119.0(6) . . ?
C34 Ru1 P1 90.0(6) . . ?
C37 Ru1 P1 131.9(5) . . ?
C36 Ru1 P1 153.0(6) . . ?
C33 Ru1 P2 111.9(5) . . ?
C35 Ru1 P2 143.8(6) . . ?
C34 Ru1 P2 149.4(5) . . ?
C37 Ru1 P2 92.0(5) . . ?
C36 Ru1 P2 107.2(5) . . ?
P1 Ru1 P2 96.9(3) . . ?
C33 Ru1 Se1 154.8(5) . . ?
C35 Ru1 Se1 93.2(6) . . ?
C34 Ru1 Se1 119.2(5) . . ?
C37 Ru1 Se1 135.4(4) . . ?
C36 Ru1 Se1 100.0(5) . . ?
P1 Ru1 Se1 91.8(2) . . ?
P2 Ru1 Se1 90.5(2) . . ?
C32 Se1 Ru1 99.6(6) . . ?
C13 P1 C7 104.6(8) . . ?
C13 P1 C1 101.8(8) . . ?
C7 P1 C1 95.9(8) . . ?
C13 P1 Ru1 111.5(6) . . ?
C7 P1 Ru1 122.3(6) . . ?
C1 P1 Ru1 117.8(6) . . ?
C31 P2 C19 105.7(12) . . ?
C31 P2 C25 99.8(12) . . ?
C19 P2 C25 101.3(8) . . ?
C31 P2 Ru1 118.6(10) . . ?
C19 P2 Ru1 118.1(7) . . ?
C25 P2 Ru1 110.6(6) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 117.4(9) . . ?
C6 C1 P1 122.2(9) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 115.6(9) . . ?
C12 C7 P1 124.4(9) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 120.4(8) . . ?
C18 C13 P1 119.4(8) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 118.0(10) . . ?
C24 C19 P2 122.0(10) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P2 123.7(8) . . ?
C30 C25 P2 116.2(8) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
P2 C31 H31A 109.5 . . ?
P2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 Se1 175.5(17) . . ?
C34 C33 C37 107.8(16) . . ?
C34 C33 Ru1 72.0(8) . . ?
C37 C33 Ru1 72.5(8) . . ?
C34 C33 H33 126.1 . . ?
C37 C33 H33 126.1 . . ?
Ru1 C33 H33 121.1 . . ?
C35 C34 C33 106.4(17) . . ?
C35 C34 Ru1 71.3(8) . . ?
C33 C34 Ru1 70.4(8) . . ?
C35 C34 H34 126.8 . . ?
C33 C34 H34 126.8 . . ?
Ru1 C34 H34 123.2 . . ?
C36 C35 C34 111.3(17) . . ?
C36 C35 Ru1 72.4(8) . . ?
C34 C35 Ru1 71.4(8) . . ?
C36 C35 H35 124.4 . . ?
C34 C35 H35 124.4 . . ?
Ru1 C35 H35 123.4 . . ?
C35 C36 C37 105.2(16) . . ?
C35 C36 Ru1 70.8(8) . . ?
C37 C36 Ru1 71.1(8) . . ?
C35 C36 H36 127.4 . . ?
C37 C36 H36 127.4 . . ?
Ru1 C36 H36 122.5 . . ?
C33 C37 C36 109.2(15) . . ?
C33 C37 Ru1 70.0(8) . . ?
C36 C37 Ru1 71.5(8) . . ?
C33 C37 H37 125.4 . . ?
C36 C37 H37 125.4 . . ?
Ru1 C37 H37 124.7 . . ?
C36A Ru1A C33A 64.2(13) . . ?
C36A Ru1A C34A 63.5(13) . . ?
C33A Ru1A C34A 37.6(6) . . ?
C36A Ru1A C37A 37.5(6) . . ?
C33A Ru1A C37A 37.5(6) . . ?
C34A Ru1A C37A 61.6(14) . . ?
C36A Ru1A C35A 37.5(6) . . ?
C33A Ru1A C35A 62.8(12) . . ?
C34A Ru1A C35A 37.5(6) . . ?
C37A Ru1A C35A 61.2(15) . . ?
C36A Ru1A P2A 141.3(10) . . ?
C33A Ru1A P2A 110.0(11) . . ?
C34A Ru1A P2A 88.6(13) . . ?
C37A Ru1A P2A 147.1(11) . . ?
C35A Ru1A P2A 104.3(11) . . ?
C36A Ru1A P1A 121.4(10) . . ?
C33A Ru1A P1A 99.0(12) . . ?
C34A Ru1A P1A 133.7(12) . . ?
C37A Ru1A P1A 94.4(12) . . ?
C35A Ru1A P1A 155.5(12) . . ?
P2A Ru1A P1A 97.1(5) . . ?
C36A Ru1A Se1A 91.0(10) . . ?
C33A Ru1A Se1A 154.9(10) . . ?
C34A Ru1A Se1A 135.3(11) . . ?
C37A Ru1A Se1A 119.2(9) . . ?
C35A Ru1A Se1A 100.2(11) . . ?
P2A Ru1A Se1A 91.5(4) . . ?
P1A Ru1A Se1A 90.7(4) . . ?
C32A Se1A Ru1A 102.4(12) . . ?
C13A P1A C1A 100.8(19) . . ?
C13A P1A C7A 107.1(18) . . ?
C1A P1A C7A 99.0(17) . . ?
C13A P1A Ru1A 122.6(14) . . ?
C1A P1A Ru1A 114.4(13) . . ?
C7A P1A Ru1A 110.1(13) . . ?
C31A P2A C19A 100(2) . . ?
C31A P2A C25A 98(2) . . ?
C19A P2A C25A 104.0(17) . . ?
C31A P2A Ru1A 121(2) . . ?
C19A P2A Ru1A 118.3(14) . . ?
C25A P2A Ru1A 112.8(12) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A P1A 125(2) . . ?
C6A C1A P1A 115(2) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A P1A 118.7(18) . . ?
C12A C7A P1A 121.3(18) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A P1A 116(2) . . ?
C18A C13A P1A 124(2) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A P2A 123(2) . . ?
C24A C19A P2A 117(2) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A P2A 117.5(17) . . ?
C30A C25A P2A 122.4(17) . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
P2A C31A H31D 109.5 . . ?
P2A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
P2A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N1A C32A Se1A 177(3) . . ?
C37A C33A C34A 106(3) . . ?
C37A C33A Ru1A 71.5(10) . . ?
C34A C33A Ru1A 71.3(10) . . ?
C37A C33A H33A 127.1 . . ?
C34A C33A H33A 127.1 . . ?
Ru1A C33A H33A 121.8 . . ?
C35A C34A C33A 108(3) . . ?
C35A C34A Ru1A 71.6(10) . . ?
C33A C34A Ru1A 71.1(10) . . ?
C35A C34A H34A 125.8 . . ?
C33A C34A H34A 125.8 . . ?
Ru1A C34A H34A 123.1 . . ?
C36A C35A C34A 109(3) . . ?
C36A C35A Ru1A 70.7(10) . . ?
C34A C35A Ru1A 70.9(10) . . ?
C36A C35A H35A 125.3 . . ?
C34A C35A H35A 125.3 . . ?
Ru1A C35A H35A 124.7 . . ?
C35A C36A C37A 105(3) . . ?
C35A C36A Ru1A 71.9(10) . . ?
C37A C36A Ru1A 71.6(10) . . ?
C35A C36A H36A 127.4 . . ?
C37A C36A H36A 127.4 . . ?
Ru1A C36A H36A 121.0 . . ?
C33A C37A C36A 111(3) . . ?
C33A C37A Ru1A 71.0(10) . . ?
C36A C37A Ru1A 70.8(10) . . ?
C33A C37A H37A 124.4 . . ?
C36A C37A H37A 124.4 . . ?
Ru1A C37A H37A 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C2 112.1(11) . . . . ?
C7 P1 C1 C2 -141.6(10) . . . . ?
Ru1 P1 C1 C2 -10.2(12) . . . . ?
C13 P1 C1 C6 -61.1(11) . . . . ?
C7 P1 C1 C6 45.2(11) . . . . ?
Ru1 P1 C1 C6 176.6(8) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -173.3(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 173.0(14) . . . . ?
C13 P1 C7 C8 159.8(9) . . . . ?
C1 P1 C7 C8 55.9(11) . . . . ?
Ru1 P1 C7 C8 -72.4(10) . . . . ?
C13 P1 C7 C12 -19.9(13) . . . . ?
C1 P1 C7 C12 -123.9(11) . . . . ?
Ru1 P1 C7 C12 107.8(10) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
P1 C7 C8 C9 -179.7(12) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
P1 C7 C12 C11 179.7(13) . . . . ?
C7 P1 C13 C14 -123.7(9) . . . . ?
C1 P1 C13 C14 -24.3(11) . . . . ?
Ru1 P1 C13 C14 102.2(9) . . . . ?
C7 P1 C13 C18 61.2(11) . . . . ?
C1 P1 C13 C18 160.6(9) . . . . ?
Ru1 P1 C13 C18 -72.9(9) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
P1 C13 C14 C15 -175.0(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
P1 C13 C18 C17 175.1(12) . . . . ?
C31 P2 C19 C20 174.7(13) . . . . ?
C25 P2 C19 C20 71.0(11) . . . . ?
Ru1 P2 C19 C20 -49.8(11) . . . . ?
C31 P2 C19 C24 -7.7(15) . . . . ?
C25 P2 C19 C24 -111.3(11) . . . . ?
Ru1 P2 C19 C24 127.8(9) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
P2 C19 C20 C21 177.7(15) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
P2 C19 C24 C23 -177.6(15) . . . . ?
C31 P2 C25 C26 -102.2(14) . . . . ?
C19 P2 C25 C26 6.1(11) . . . . ?
Ru1 P2 C25 C26 132.0(8) . . . . ?
C31 P2 C25 C30 74.4(14) . . . . ?
C19 P2 C25 C30 -177.3(10) . . . . ?
Ru1 P2 C25 C30 -51.3(10) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
P2 C25 C26 C27 176.5(12) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
P2 C25 C30 C29 -176.8(12) . . . . ?
C37 C33 C34 C35 1.5(15) . . . . ?
Ru1 C33 C34 C35 -62.7(10) . . . . ?
C37 C33 C34 Ru1 64.2(10) . . . . ?
C33 C34 C35 C36 0.4(17) . . . . ?
Ru1 C34 C35 C36 -61.7(12) . . . . ?
C33 C34 C35 Ru1 62.1(10) . . . . ?
C34 C35 C36 C37 -2.1(19) . . . . ?
Ru1 C35 C36 C37 -63.2(11) . . . . ?
C34 C35 C36 Ru1 61.1(11) . . . . ?
C34 C33 C37 C36 -2.9(18) . . . . ?
Ru1 C33 C37 C36 61.0(11) . . . . ?
C34 C33 C37 Ru1 -63.8(10) . . . . ?
C35 C36 C37 C33 3.0(19) . . . . ?
Ru1 C36 C37 C33 -60.1(11) . . . . ?
C35 C36 C37 Ru1 63.1(11) . . . . ?
C13A P1A C1A C2A 134(3) . . . . ?
C7A P1A C1A C2A -117(3) . . . . ?
Ru1A P1A C1A C2A 0(3) . . . . ?
C13A P1A C1A C6A -40(2) . . . . ?
C7A P1A C1A C6A 70(2) . . . . ?
Ru1A P1A C1A C6A -173.0(16) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
P1A C1A C2A C3A -173(3) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
P1A C1A C6A C5A 174(3) . . . . ?
C13A P1A C7A C8A 116(2) . . . . ?
C1A P1A C7A C8A 11(2) . . . . ?
Ru1A P1A C7A C8A -108.8(17) . . . . ?
C13A P1A C7A C12A -66(3) . . . . ?
C1A P1A C7A C12A -170(2) . . . . ?
Ru1A P1A C7A C12A 70(2) . . . . ?
C12A C7A C8A C9A 0.0 . . . . ?
P1A C7A C8A C9A 178(3) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C7A 0.0 . . . . ?
C8A C7A C12A C11A 0.0 . . . . ?
P1A C7A C12A C11A -178(3) . . . . ?
C1A P1A C13A C14A -54(2) . . . . ?
C7A P1A C13A C14A -157(2) . . . . ?
Ru1A P1A C13A C14A 75(2) . . . . ?
C1A P1A C13A C18A 131(2) . . . . ?
C7A P1A C13A C18A 28(3) . . . . ?
Ru1A P1A C13A C18A -100(2) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
P1A C13A C14A C15A -175(3) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
P1A C13A C18A C17A 175(3) . . . . ?
C31A P2A C19A C20A -1(3) . . . . ?
C25A P2A C19A C20A 100(2) . . . . ?
Ru1A P2A C19A C20A -134(2) . . . . ?
C31A P2A C19A C24A 177(3) . . . . ?
C25A P2A C19A C24A -82(2) . . . . ?
Ru1A P2A C19A C24A 44(2) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
P2A C19A C20A C21A 178(3) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
P2A C19A C24A C23A -178(3) . . . . ?
C31A P2A C25A C26A -68(3) . . . . ?
C19A P2A C25A C26A -171(2) . . . . ?
Ru1A P2A C25A C26A 60(2) . . . . ?
C31A P2A C25A C30A 115(3) . . . . ?
C19A P2A C25A C30A 13(2) . . . . ?
Ru1A P2A C25A C30A -116.4(18) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
P2A C25A C26A C27A -177(2) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
P2A C25A C30A C29A 176(2) . . . . ?
C37A C33A C34A C35A 1(2) . . . . ?
Ru1A C33A C34A C35A -62.3(13) . . . . ?
C37A C33A C34A Ru1A 63.7(15) . . . . ?
C33A C34A C35A C36A 2(2) . . . . ?
Ru1A C34A C35A C36A -60.4(16) . . . . ?
C33A C34A C35A Ru1A 62.0(13) . . . . ?
C34A C35A C36A C37A -4(3) . . . . ?
Ru1A C35A C36A C37A -64.4(17) . . . . ?
C34A C35A C36A Ru1A 60.5(15) . . . . ?
C34A C33A C37A C36A -4(3) . . . . ?
Ru1A C33A C37A C36A 59.6(19) . . . . ?
C34A C33A C37A Ru1A -63.6(14) . . . . ?
C35A C36A C37A C33A 5(3) . . . . ?
Ru1A C36A C37A C33A -59.7(19) . . . . ?
C35A C36A C37A Ru1A 64.6(17) . . . . ?

_refine_diff_density_max         0.904
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2282638'
loop_
_audit_author_name
_audit_author_address
'Terry E.Hass'
;Department of Chemistry, Tufts University
United States of America
;
#Added by publCIF



_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-31 downloaded from the CCDC.
;


_diffrn_radiation_monochromator  'Triumph graphite'
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 N P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C38 H35 Cl2 N P2 Ru S'
_chemical_formula_weight         772.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3722(4)
_cell_length_b                   12.6828(4)
_cell_length_c                   13.5552(4)
_cell_angle_alpha                91.665(2)
_cell_angle_beta                 115.605(2)
_cell_angle_gamma                112.079(2)
_cell_volume                     1730.16(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9654
_cell_measurement_theta_min      2.9294
_cell_measurement_theta_max      26.3952

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.789
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7390
_exptl_absorpt_process_details   
;
SADABS-2016/2  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo fine focus sealed tube'
_diffrn_measurement_device       'Bruker D8 Quest'
_diffrn_measurement_device_type  'Photon II area detector'
_diffrn_measurement_method       'generic ω and φ'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            78119
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         26.616
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7223
_reflns_number_gt                5702
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+5.9748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   notdet
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7223
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Ru01 Ru 0.35190(3) 0.76167(3) 0.26796(2) 0.01475(8) Uani 1 1 d . . . . .
Cl05 Cl 0.06430(15) 1.00351(13) 0.29877(12) 0.0548(4) Uani 1 1 d . . . . .
Cl06 Cl -0.0443(2) 1.07184(17) 0.08557(14) 0.0832(6) Uani 1 1 d . . . . .
S4 S 0.55231(11) 0.77419(9) 0.66727(8) 0.0296(2) Uani 1 1 d . . . . .
P2 P 0.55452(9) 0.81122(8) 0.27383(7) 0.01432(19) Uani 1 1 d . . . . .
P3 P 0.29055(9) 0.56302(8) 0.25301(7) 0.01495(19) Uani 1 1 d . . . . .
N007 N 0.4468(3) 0.7793(3) 0.4398(2) 0.0177(6) Uani 1 1 d . . . . .
C008 C 0.1747(4) 0.7915(3) 0.2384(3) 0.0214(8) Uani 1 1 d . . . . .
H008 H 0.118507 0.762239 0.275760 0.026 Uiso 1 1 calc R U . . .
C009 C 0.6588(4) 1.0323(3) 0.4121(3) 0.0211(8) Uani 1 1 d . . . . .
H009 H 0.571463 1.010542 0.401440 0.025 Uiso 1 1 calc R U . . .
C00A C 0.6400(3) 0.7178(3) 0.3221(3) 0.0174(7) Uani 1 1 d . . . . .
C00B C 0.2863(4) 0.9025(3) 0.2743(3) 0.0206(8) Uani 1 1 d . . . . .
H00B H 0.322690 0.964491 0.342185 0.025 Uiso 1 1 calc R U . . .
C00C C 0.5475(3) 0.8264(3) 0.1371(3) 0.0178(7) Uani 1 1 d . . . . .
C00D C 0.6859(3) 0.9534(3) 0.3653(3) 0.0171(7) Uani 1 1 d . . . . .
C00E C 0.1203(4) 0.5444(3) 0.3413(3) 0.0206(8) Uani 1 1 d . . . . .
H00E H 0.185951 0.620277 0.385471 0.025 Uiso 1 1 calc R U . . .
C00F C 0.7092(3) 0.7267(3) 0.4375(3) 0.0189(8) Uani 1 1 d . . . . .
H00F H 0.717820 0.785572 0.489049 0.023 Uiso 1 1 calc R U . . .
C00G C 0.1353(3) 0.4892(3) 0.2605(3) 0.0181(7) Uani 1 1 d . . . . .
C00H C 0.2567(3) 0.4741(3) 0.1250(3) 0.0184(7) Uani 1 1 d . . . . .
C00I C 0.1912(4) 0.4971(3) 0.0207(3) 0.0234(8) Uani 1 1 d . . . . .
H00I H 0.164045 0.558279 0.017216 0.028 Uiso 1 1 calc R U . . .
C00J C 0.3320(4) 0.9121(3) 0.1938(3) 0.0196(8) Uani 1 1 d . . . . .
H00J H 0.405841 0.982113 0.194919 0.024 Uiso 1 1 calc R U . . .
C00K C 0.3952(4) 0.5145(3) 0.3657(3) 0.0195(8) Uani 1 1 d . . . . .
H00A H 0.349323 0.429708 0.354844 0.029 Uiso 1 1 calc R U . . .
H00C H 0.413291 0.553556 0.438270 0.029 Uiso 1 1 calc R U . . .
H00D H 0.479127 0.534262 0.364550 0.029 Uiso 1 1 calc R U . . .
C00L C 0.2507(4) 0.8058(3) 0.1082(3) 0.0221(8) Uani 1 1 d . . . . .
H00L H 0.255569 0.789300 0.037995 0.026 Uiso 1 1 calc R U . . .
C00M C 0.4923(4) 0.7787(3) 0.5342(3) 0.0180(7) Uani 1 1 d . . . . .
C00N C 0.0378(4) 0.3773(3) 0.1971(3) 0.0216(8) Uani 1 1 d . . . . .
H00N H 0.045562 0.338409 0.141303 0.026 Uiso 1 1 calc R U . . .
C00O C 0.0106(4) 0.4899(3) 0.3583(3) 0.0235(8) Uani 1 1 d . . . . .
H00O H 0.001231 0.529008 0.412825 0.028 Uiso 1 1 calc R U . . .
C00P C 0.1539(3) 0.7333(3) 0.1361(3) 0.0220(8) Uani 1 1 d . . . . .
H00P H 0.079469 0.655578 0.089053 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.7580(4) 1.1431(3) 0.4747(3) 0.0257(9) Uani 1 1 d . . . . .
H00Q H 0.737780 1.196820 0.505565 0.031 Uiso 1 1 calc R U . . .
C00R C 0.6295(4) 0.6312(4) 0.2483(3) 0.0286(9) Uani 1 1 d . . . . .
H00R H 0.584536 0.624999 0.169664 0.034 Uiso 1 1 calc R U . . .
C00S C 0.1651(4) 0.4326(4) -0.0775(3) 0.0269(9) Uani 1 1 d . . . . .
H00S H 0.121945 0.450681 -0.147357 0.032 Uiso 1 1 calc R U . . .
C00T C 0.7655(4) 0.6503(3) 0.4775(3) 0.0231(8) Uani 1 1 d . . . . .
H00T H 0.813942 0.658139 0.556173 0.028 Uiso 1 1 calc R U . . .
C00U C 0.8164(4) 0.9870(3) 0.3848(3) 0.0244(8) Uani 1 1 d . . . . .
H00U H 0.837365 0.933532 0.354551 0.029 Uiso 1 1 calc R U . . .
C00V C 0.8859(4) 1.1754(3) 0.4921(3) 0.0242(8) Uani 1 1 d . . . . .
H00V H 0.953480 1.251220 0.534647 0.029 Uiso 1 1 calc R U . . .
C00W C -0.0848(4) 0.3785(4) 0.2953(3) 0.0258(9) Uani 1 1 d . . . . .
H00W H -0.159325 0.340618 0.306899 0.031 Uiso 1 1 calc R U . . .
C00X C 0.4553(4) 0.7343(4) 0.0455(3) 0.0312(10) Uani 1 1 d . . . . .
H00X H 0.401310 0.664008 0.055866 0.037 Uiso 1 1 calc R U . . .
C00Y C -0.0703(4) 0.3227(4) 0.2153(3) 0.0271(9) Uani 1 1 d . . . . .
H00Y H -0.135236 0.246221 0.172330 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.2019(4) 0.3417(4) -0.0738(3) 0.0309(10) Uani 1 1 d . . . . .
H00Z H 0.183268 0.296554 -0.141130 0.037 Uiso 1 1 calc R U . . .
C010 C 0.9150(4) 1.0970(3) 0.4474(3) 0.0272(9) Uani 1 1 d . . . . .
H010 H 1.002931 1.118714 0.459729 0.033 Uiso 1 1 calc R U . . .
C011 C 0.2940(4) 0.3833(4) 0.1270(3) 0.0305(9) Uani 1 1 d . . . . .
H011 H 0.339552 0.366222 0.196827 0.037 Uiso 1 1 calc R U . . .
C012 C 0.4391(4) 0.7414(4) -0.0616(3) 0.0303(9) Uani 1 1 d . . . . .
H012 H 0.375786 0.675888 -0.122898 0.036 Uiso 1 1 calc R U . . .
C013 C 0.7511(4) 0.5629(4) 0.4030(4) 0.0328(10) Uani 1 1 d . . . . .
H013 H 0.787193 0.509116 0.430394 0.039 Uiso 1 1 calc R U . . .
C014 C 0.2654(5) 0.3172(4) 0.0278(4) 0.0397(11) Uani 1 1 d . . . . .
H014 H 0.290033 0.254470 0.030491 0.048 Uiso 1 1 calc R U . . .
C015 C 0.6842(5) 0.5539(4) 0.2887(4) 0.0382(11) Uani 1 1 d . . . . .
H015 H 0.675654 0.494711 0.237537 0.046 Uiso 1 1 calc R U . . .
C016 C 0.5134(5) 0.8417(4) -0.0792(4) 0.0399(11) Uani 1 1 d . . . . .
H016 H 0.502283 0.847293 -0.152390 0.048 Uiso 1 1 calc R U . . .
C017 C 0.6226(5) 0.9286(4) 0.1193(4) 0.0494(14) Uani 1 1 d . . . . .
H017 H 0.686010 0.994246 0.180386 0.059 Uiso 1 1 calc R U . . .
C018 C 0.0770(6) 1.0315(6) 0.1773(5) 0.0595(16) Uani 1 1 d . . . . .
H01A H 0.165812 1.094860 0.199622 0.071 Uiso 1 1 calc R U . . .
H01B H 0.069475 0.960555 0.137106 0.071 Uiso 1 1 calc R U . . .
C019 C 0.6051(7) 0.9350(5) 0.0114(4) 0.075(2) Uani 1 1 d . . . . .
H019 H 0.657626 1.005434 0.000042 0.089 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
Ru01 N007 2.065(3) . ?
Ru01 C00L 2.197(4) . ?
Ru01 C00P 2.201(3) . ?
Ru01 C00J 2.227(3) . ?
Ru01 C008 2.233(4) . ?
Ru01 C00B 2.236(3) . ?
Ru01 P2 2.3078(9) . ?
Ru01 P3 2.3161(9) . ?
Cl05 C018 1.754(5) . ?
Cl06 C018 1.749(5) . ?
S4 C00M 1.639(4) . ?
P2 C00A 1.827(4) . ?
P2 C00D 1.832(4) . ?
P2 C00C 1.836(4) . ?
P3 C00K 1.825(4) . ?
P3 C00H 1.834(4) . ?
P3 C00G 1.843(4) . ?
N007 C00M 1.156(5) . ?
C008 C00P 1.422(5) . ?
C008 C00B 1.429(5) . ?
C009 C00D 1.385(5) . ?
C009 C00Q 1.391(5) . ?
C00A C00R 1.393(5) . ?
C00A C00F 1.397(5) . ?
C00B C00J 1.420(5) . ?
C00C C00X 1.378(5) . ?
C00C C017 1.382(6) . ?
C00D C00U 1.402(5) . ?
C00E C00O 1.396(5) . ?
C00E C00G 1.397(5) . ?
C00F C00T 1.389(5) . ?
C00G C00N 1.398(5) . ?
C00H C011 1.389(5) . ?
C00H C00I 1.397(5) . ?
C00I C00S 1.382(5) . ?
C00J C00L 1.434(5) . ?
C00L C00P 1.417(5) . ?
C00N C00Y 1.388(5) . ?
C00O C00W 1.387(6) . ?
C00Q C00V 1.383(5) . ?
C00R C015 1.389(6) . ?
C00S C00Z 1.385(6) . ?
C00T C013 1.383(6) . ?
C00U C010 1.383(5) . ?
C00V C010 1.382(6) . ?
C00W C00Y 1.389(6) . ?
C00X C012 1.387(6) . ?
C00Z C014 1.373(6) . ?
C011 C014 1.391(6) . ?
C012 C016 1.359(6) . ?
C013 C015 1.382(6) . ?
C016 C019 1.378(7) . ?
C017 C019 1.391(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Ru01 C00L 157.69(13) . . ?
N007 Ru01 C00P 137.44(13) . . ?
C00L Ru01 C00P 37.60(14) . . ?
N007 Ru01 C00J 121.31(13) . . ?
C00L Ru01 C00J 37.82(14) . . ?
C00P Ru01 C00J 62.39(14) . . ?
N007 Ru01 C008 102.78(13) . . ?
C00L Ru01 C008 62.99(14) . . ?
C00P Ru01 C008 37.40(14) . . ?
C00J Ru01 C008 62.31(14) . . ?
N007 Ru01 C00B 95.22(13) . . ?
C00L Ru01 C00B 62.88(14) . . ?
C00P Ru01 C00B 62.32(14) . . ?
C00J Ru01 C00B 37.11(13) . . ?
C008 Ru01 C00B 37.30(14) . . ?
N007 Ru01 P2 87.91(8) . . ?
C00L Ru01 P2 98.66(10) . . ?
C00P Ru01 P2 134.17(11) . . ?
C00J Ru01 P2 91.39(10) . . ?
C008 Ru01 P2 153.53(10) . . ?
C00B Ru01 P2 118.57(10) . . ?
N007 Ru01 P3 86.56(9) . . ?
C00L Ru01 P3 113.42(10) . . ?
C00P Ru01 P3 92.57(10) . . ?
C00J Ru01 P3 151.14(10) . . ?
C008 Ru01 P3 107.19(10) . . ?
C00B Ru01 P3 143.95(10) . . ?
P2 Ru01 P3 97.46(3) . . ?
C00A P2 C00D 100.62(16) . . ?
C00A P2 C00C 104.58(16) . . ?
C00D P2 C00C 102.20(16) . . ?
C00A P2 Ru01 119.41(11) . . ?
C00D P2 Ru01 115.18(12) . . ?
C00C P2 Ru01 112.73(12) . . ?
C00K P3 C00H 103.49(17) . . ?
C00K P3 C00G 98.37(16) . . ?
C00H P3 C00G 102.71(16) . . ?
C00K P3 Ru01 118.70(12) . . ?
C00H P3 Ru01 118.92(12) . . ?
C00G P3 Ru01 111.66(12) . . ?
C00M N007 Ru01 173.8(3) . . ?
C00P C008 C00B 107.3(3) . . ?
C00P C008 Ru01 70.1(2) . . ?
C00B C008 Ru01 71.5(2) . . ?
C00D C009 C00Q 120.8(3) . . ?
C00R C00A C00F 118.5(3) . . ?
C00R C00A P2 122.6(3) . . ?
C00F C00A P2 118.7(3) . . ?
C00J C00B C008 108.1(3) . . ?
C00J C00B Ru01 71.1(2) . . ?
C008 C00B Ru01 71.2(2) . . ?
C00X C00C C017 117.9(4) . . ?
C00X C00C P2 118.5(3) . . ?
C017 C00C P2 123.5(3) . . ?
C009 C00D C00U 118.3(3) . . ?
C009 C00D P2 121.5(3) . . ?
C00U C00D P2 120.1(3) . . ?
C00O C00E C00G 121.1(4) . . ?
C00T C00F C00A 120.6(4) . . ?
C00E C00G C00N 118.3(3) . . ?
C00E C00G P3 117.7(3) . . ?
C00N C00G P3 123.7(3) . . ?
C011 C00H C00I 117.8(4) . . ?
C011 C00H P3 122.4(3) . . ?
C00I C00H P3 119.7(3) . . ?
C00S C00I C00H 121.4(4) . . ?
C00B C00J C00L 108.2(3) . . ?
C00B C00J Ru01 71.8(2) . . ?
C00L C00J Ru01 69.9(2) . . ?
C00P C00L C00J 107.1(3) . . ?
C00P C00L Ru01 71.3(2) . . ?
C00J C00L Ru01 72.3(2) . . ?
N007 C00M S4 178.2(4) . . ?
C00Y C00N C00G 120.4(4) . . ?
C00W C00O C00E 119.9(4) . . ?
C00L C00P C008 109.2(3) . . ?
C00L C00P Ru01 71.1(2) . . ?
C008 C00P Ru01 72.5(2) . . ?
C00V C00Q C009 120.2(4) . . ?
C015 C00R C00A 120.7(4) . . ?
C00I C00S C00Z 119.9(4) . . ?
C013 C00T C00F 120.1(4) . . ?
C010 C00U C00D 120.8(4) . . ?
C010 C00V C00Q 119.7(4) . . ?
C00O C00W C00Y 119.4(4) . . ?
C00C C00X C012 121.9(4) . . ?
C00N C00Y C00W 120.8(4) . . ?
C014 C00Z C00S 119.5(4) . . ?
C00V C010 C00U 120.2(4) . . ?
C00H C011 C014 120.6(4) . . ?
C016 C012 C00X 120.3(4) . . ?
C015 C013 C00T 119.9(4) . . ?
C00Z C014 C011 120.7(4) . . ?
C013 C015 C00R 120.2(4) . . ?
C012 C016 C019 118.6(4) . . ?
C00C C017 C019 119.8(4) . . ?
Cl06 C018 Cl05 113.4(3) . . ?
C016 C019 C017 121.6(5) . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.117




_publcif_funding_html            
;
;

