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

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

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1590223'
loop_
_audit_author_name
_audit_author_address
'Dr Gabriele Schatte'
"Department of Chemistry, Queen's University, Kingston, ON, Canada, K7L 3N6"
_audit_update_record             
;
2017-12-10 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
# original saved as pjrkb_21Sep2016_0ma_a 

_audit_creation_method           'manual editing of SHELXL-2014 template'

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H35 Cl2 N2 O2 P Ru S2'
_chemical_formula_sum            'C22 H35 Cl2 N2 O2 P Ru S2'
_chemical_formula_weight         626.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# Crystal Data

_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                   20.9190(4)
_cell_length_b                   8.78640(10)
_cell_length_c                   15.0358(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2763.62(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9358
_cell_measurement_theta_min      2.514
_cell_measurement_theta_max      33.18

_exptl_crystal_description       plate-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.6897
_exptl_transmission_factor_max   0.7462
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_special_details           
;The value for wR₂(int) was 0.0520 before and
 0.0439 after correction. 
 The ratio of minimum to maximum transmission is 0.9243.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS K780, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontal mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD (Bruker AXS)'
_diffrn_measurement_method       'CCD rotation images, φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21039
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             7941
_reflns_number_gt                7144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.800
_reflns_Friedel_fraction_full    0.964

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

_computing_data_collection       
; APEX2 software package v2008 (Bruker AXS)
;
_computing_cell_refinement       
;Saint V8.37A and SADABS V2016/2 (Apex3 v2016.5-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_reduction        
;Saint V8.37A and SADABS V2016/2 (Apex3 v2016.5-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_solution    
; SHELXT-2014 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_computing_structure_refinement  
; SHELXL-2014/7 (Sheldrick, 2014).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_molecular_graphics    
;XP (SHELXTL-NT v6.14, Bruker AXS)
;

# REFINEMENT DATA

_refine_special_details          
;The non-hydrogen atoms were refined anisotropically. Hydrogen atoms of
 the CH₃-, phenyl-CH- and ipso-CH groups were included at geometrically 
 idealized positions (C-H bond distances 0.98/0.95/1.00 Å) and were not
 refined. The isotropic thermal parameters of these hydrogen atoms were
 fixed at 1.2 times (phenyl-CH- and ipso-CH groups) and 1.5 times 
 (CH₃-groups)that of the preceding carbon atom or nitrogen atom, 
 respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7941
_refine_ls_number_parameters     297
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.31847(2) 0.80129(2) 0.26690(2) 0.01593(5) Uani 1 1 d . . . . .
Cl1 Cl 0.27606(4) 0.60704(8) 0.36508(5) 0.02780(15) Uani 1 1 d . . . . .
Cl2 Cl 0.21600(4) 0.79954(8) 0.19035(5) 0.02712(16) Uani 1 1 d . . . . .
S1 S 0.35096(4) 0.60724(8) 0.17970(5) 0.02454(16) Uani 1 1 d . . . . .
S2 S 0.35232(3) 0.98811(8) 0.17265(5) 0.02139(15) Uani 1 1 d . . . . .
P1 P 0.40015(3) 0.84536(8) 0.36471(5) 0.01836(14) Uani 1 1 d . . . . .
O1 O 0.38126(13) 0.6386(3) 0.09252(16) 0.0389(6) Uani 1 1 d . . . . .
O2 O 0.35292(12) 1.1429(2) 0.21085(17) 0.0379(6) Uani 1 1 d . . . . .
N1 N 0.36231(12) 1.1106(3) 0.46540(17) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.29409(11) 0.9699(3) 0.36705(16) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.33746(18) 1.2647(4) 0.4562(2) 0.0330(8) Uani 1 1 d . . . . .
H1A H 0.3154 1.2746 0.3990 0.049 Uiso 1 1 calc R U . . .
H1B H 0.3729 1.3376 0.4589 0.049 Uiso 1 1 calc R U . . .
H1C H 0.3073 1.2856 0.5046 0.049 Uiso 1 1 calc R U . . .
C2 C 0.41313(19) 1.0947(4) 0.5310(3) 0.0436(10) Uani 1 1 d . . . . .
H2A H 0.4289 0.9897 0.5308 0.065 Uiso 1 1 calc R U . . .
H2B H 0.3965 1.1197 0.5902 0.065 Uiso 1 1 calc R U . . .
H2C H 0.4482 1.1641 0.5163 0.065 Uiso 1 1 calc R U . . .
C3 C 0.34740(14) 0.9974(3) 0.40859(19) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.23324(14) 1.0416(4) 0.3946(2) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.2412 1.1022 0.4498 0.032 Uiso 1 1 calc R U . . .
C5 C 0.18488(16) 0.9166(5) 0.4161(3) 0.0398(9) Uani 1 1 d . . . . .
H5A H 0.1450 0.9630 0.4370 0.060 Uiso 1 1 calc R U . . .
H5B H 0.2022 0.8502 0.4625 0.060 Uiso 1 1 calc R U . . .
H5C H 0.1764 0.8566 0.3624 0.060 Uiso 1 1 calc R U . . .
C6 C 0.20802(19) 1.1479(5) 0.3232(3) 0.0432(9) Uani 1 1 d . . . . .
H6A H 0.1671 1.1910 0.3424 0.065 Uiso 1 1 calc R U . . .
H6B H 0.2019 1.0911 0.2677 0.065 Uiso 1 1 calc R U . . .
H6C H 0.2388 1.2303 0.3133 0.065 Uiso 1 1 calc R U . . .
C7 C 0.47636(14) 0.9313(4) 0.3354(2) 0.0247(6) Uani 1 1 d . . . . .
C8 C 0.48417(18) 1.0877(4) 0.3336(3) 0.0437(9) Uani 1 1 d . . . . .
H8 H 0.4503 1.1520 0.3527 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5408(2) 1.1511(6) 0.3042(4) 0.0671(15) Uani 1 1 d . . . . .
H9 H 0.5454 1.2586 0.3025 0.080 Uiso 1 1 calc R U . . .
C10 C 0.59047(18) 1.0600(6) 0.2775(4) 0.0662(14) Uani 1 1 d . . . . .
H10 H 0.6295 1.1045 0.2583 0.079 Uiso 1 1 calc R U . . .
C11 C 0.58369(17) 0.9033(5) 0.2784(3) 0.0514(10) Uani 1 1 d . . . . .
H11 H 0.6183 0.8397 0.2612 0.062 Uiso 1 1 calc R U . . .
C12 C 0.52617(17) 0.8403(4) 0.3046(2) 0.0370(8) Uani 1 1 d . . . . .
H12 H 0.5205 0.7331 0.3016 0.044 Uiso 1 1 calc R U . . .
C13 C 0.41637(15) 0.7224(3) 0.4606(2) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.47306(19) 0.6419(5) 0.4719(3) 0.0437(9) Uani 1 1 d . . . . .
H14 H 0.5064 0.6524 0.4294 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4813(2) 0.5464(5) 0.5445(3) 0.0533(11) Uani 1 1 d . . . . .
H15 H 0.5202 0.4915 0.5511 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4349(2) 0.5309(5) 0.6055(3) 0.0508(11) Uani 1 1 d . . . . .
H16 H 0.4409 0.4648 0.6548 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3786(2) 0.6105(5) 0.5967(2) 0.0465(10) Uani 1 1 d . . . . .
H17 H 0.3461 0.6007 0.6404 0.056 Uiso 1 1 calc R U . . .
C18 C 0.36935(19) 0.7051(4) 0.5242(2) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.3302 0.7587 0.5181 0.043 Uiso 1 1 calc R U . . .
C19 C 0.40428(17) 0.4854(4) 0.2389(2) 0.0339(8) Uani 1 1 d . . . . .
H19A H 0.4093 0.3895 0.2063 0.051 Uiso 1 1 calc R U . . .
H19B H 0.3868 0.4644 0.2981 0.051 Uiso 1 1 calc R U . . .
H19C H 0.4460 0.5352 0.2448 0.051 Uiso 1 1 calc R U . . .
C20 C 0.28800(18) 0.4749(3) 0.1581(2) 0.0346(8) Uani 1 1 d . . . . .
H20A H 0.3060 0.3814 0.1328 0.052 Uiso 1 1 calc R U . . .
H20B H 0.2577 0.5197 0.1158 0.052 Uiso 1 1 calc R U . . .
H20C H 0.2658 0.4510 0.2137 0.052 Uiso 1 1 calc R U . . .
C21 C 0.42888(15) 0.9627(4) 0.1217(2) 0.0316(7) Uani 1 1 d . . . . .
H21A H 0.4382 1.0499 0.0831 0.047 Uiso 1 1 calc R U . . .
H21B H 0.4286 0.8693 0.0861 0.047 Uiso 1 1 calc R U . . .
H21C H 0.4618 0.9550 0.1679 0.047 Uiso 1 1 calc R U . . .
C22 C 0.30838(18) 0.9977(5) 0.0710(2) 0.0402(9) Uani 1 1 d . . . . .
H22A H 0.3265 1.0774 0.0330 0.060 Uiso 1 1 calc R U . . .
H22B H 0.2635 1.0213 0.0838 0.060 Uiso 1 1 calc R U . . .
H22C H 0.3110 0.8995 0.0402 0.060 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.
;

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.173(2) . ?
Ru1 S1 2.2556(7) . ?
Ru1 S2 2.2812(7) . ?
Ru1 P1 2.2874(8) . ?
Ru1 Cl1 2.4248(7) . ?
Ru1 Cl2 2.4331(7) . ?
S1 O1 1.482(2) . ?
S1 C19 1.784(3) . ?
S1 C20 1.787(3) . ?
S2 O2 1.476(2) . ?
S2 C22 1.786(4) . ?
S2 C21 1.790(3) . ?
P1 C7 1.818(3) . ?
P1 C13 1.834(3) . ?
P1 C3 1.854(3) . ?
N1 C3 1.348(4) . ?
N1 C1 1.457(4) . ?
N1 C2 1.457(4) . ?
N2 C3 1.301(4) . ?
N2 C4 1.479(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C6 1.518(5) . ?
C4 C5 1.527(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.384(5) . ?
C7 C12 1.392(4) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.380(5) . ?
C13 C14 1.391(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.343(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 S1 171.41(7) . . ?
N2 Ru1 S2 90.73(6) . . ?
S1 Ru1 S2 95.12(3) . . ?
N2 Ru1 P1 67.32(6) . . ?
S1 Ru1 P1 106.06(3) . . ?
S2 Ru1 P1 92.62(3) . . ?
N2 Ru1 Cl1 88.40(7) . . ?
S1 Ru1 Cl1 86.11(3) . . ?
S2 Ru1 Cl1 176.61(3) . . ?
P1 Ru1 Cl1 90.06(3) . . ?
N2 Ru1 Cl2 97.20(6) . . ?
S1 Ru1 Cl2 89.18(3) . . ?
S2 Ru1 Cl2 89.09(3) . . ?
P1 Ru1 Cl2 164.43(3) . . ?
Cl1 Ru1 Cl2 87.77(3) . . ?
O1 S1 C19 106.60(17) . . ?
O1 S1 C20 105.99(17) . . ?
C19 S1 C20 99.26(16) . . ?
O1 S1 Ru1 120.16(10) . . ?
C19 S1 Ru1 110.61(11) . . ?
C20 S1 Ru1 112.06(12) . . ?
O2 S2 C22 107.12(17) . . ?
O2 S2 C21 105.90(15) . . ?
C22 S2 C21 95.72(17) . . ?
O2 S2 Ru1 115.08(10) . . ?
C22 S2 Ru1 113.95(12) . . ?
C21 S2 Ru1 117.00(11) . . ?
C7 P1 C13 105.86(15) . . ?
C7 P1 C3 108.01(14) . . ?
C13 P1 C3 104.75(14) . . ?
C7 P1 Ru1 124.69(10) . . ?
C13 P1 Ru1 122.97(10) . . ?
C3 P1 Ru1 84.61(9) . . ?
C3 N1 C1 122.9(3) . . ?
C3 N1 C2 121.8(3) . . ?
C1 N1 C2 114.4(3) . . ?
C3 N2 C4 121.6(2) . . ?
C3 N2 Ru1 104.96(18) . . ?
C4 N2 Ru1 133.33(19) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 N1 129.8(3) . . ?
N2 C3 P1 101.9(2) . . ?
N1 C3 P1 128.3(2) . . ?
N2 C4 C6 111.3(3) . . ?
N2 C4 C5 108.8(3) . . ?
C6 C4 C5 111.2(3) . . ?
N2 C4 H4 108.5 . . ?
C6 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.4(3) . . ?
C8 C7 P1 121.4(2) . . ?
C12 C7 P1 119.9(3) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 117.8(3) . . ?
C18 C13 P1 118.6(3) . . ?
C14 C13 P1 123.6(3) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.8(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N2 C3 N1 -16.4(5) . . . . ?
Ru1 N2 C3 N1 166.8(3) . . . . ?
C4 N2 C3 P1 166.6(2) . . . . ?
Ru1 N2 C3 P1 -10.20(19) . . . . ?
C1 N1 C3 N2 -35.3(5) . . . . ?
C2 N1 C3 N2 155.7(3) . . . . ?
C1 N1 C3 P1 140.9(3) . . . . ?
C2 N1 C3 P1 -28.0(4) . . . . ?
C7 P1 C3 N2 134.2(2) . . . . ?
C13 P1 C3 N2 -113.3(2) . . . . ?
Ru1 P1 C3 N2 9.40(17) . . . . ?
C7 P1 C3 N1 -42.9(3) . . . . ?
C13 P1 C3 N1 69.6(3) . . . . ?
Ru1 P1 C3 N1 -167.6(3) . . . . ?
C3 N2 C4 C6 114.8(3) . . . . ?
Ru1 N2 C4 C6 -69.4(4) . . . . ?
C3 N2 C4 C5 -122.3(3) . . . . ?
Ru1 N2 C4 C5 53.5(4) . . . . ?
C13 P1 C7 C8 -122.1(3) . . . . ?
C3 P1 C7 C8 -10.3(3) . . . . ?
Ru1 P1 C7 C8 85.7(3) . . . . ?
C13 P1 C7 C12 65.0(3) . . . . ?
C3 P1 C7 C12 176.8(3) . . . . ?
Ru1 P1 C7 C12 -87.2(3) . . . . ?
C12 C7 C8 C9 -1.7(6) . . . . ?
P1 C7 C8 C9 -174.7(4) . . . . ?
C7 C8 C9 C10 -0.9(8) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C7 -4.1(6) . . . . ?
C8 C7 C12 C11 4.2(6) . . . . ?
P1 C7 C12 C11 177.3(3) . . . . ?
C7 P1 C13 C18 147.0(3) . . . . ?
C3 P1 C13 C18 32.9(3) . . . . ?
Ru1 P1 C13 C18 -60.2(3) . . . . ?
C7 P1 C13 C14 -34.9(3) . . . . ?
C3 P1 C13 C14 -148.9(3) . . . . ?
Ru1 P1 C13 C14 118.0(3) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
P1 C13 C14 C15 -177.6(3) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C14 C13 C18 C17 0.1(5) . . . . ?
P1 C13 C18 C17 178.4(3) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_pjrk6bRu-20160ma
_database_code_depnum_ccdc_archive 'CCDC 1857480'
loop_
_audit_author_name
_audit_author_address
'Gabriele Schatte'
;Queen's University
Canada
;
_audit_update_record             
;
2018-07-23 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 Cl2 N O2 P Ru S2'
_chemical_formula_sum            'C20 H38 Cl2 N O2 P Ru S2'
_chemical_formula_weight         591.57

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# Crystal Data

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

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

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

_cell_length_a                   9.6004(3)
_cell_length_b                   20.3354(6)
_cell_length_c                   14.1978(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.5250(10)
_cell_angle_gamma                90
_cell_volume                     2643.16(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.279
_cell_measurement_theta_max      27.23

_exptl_crystal_description       plate-like
_exptl_crystal_colour            'light purple brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_special_details           
;The value for wR₂(int) was 0.0524 before and 0.0323
 after correction. 
 The ratio of minimum to maximum transmission is 0.9039.
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS K780, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontal mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD (Bruker AXS)'
_diffrn_detector                 'Bruker Smart Apex2 CCD detector'
_diffrn_measurement_method       'CCD rotation images,φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22480
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         27.233
_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             5871
_reflns_number_gt                5527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;APEX2 software package v2013.3-0 (Bruker AXS)
;
_computing_cell_refinement       
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_reduction        
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_solution    
; SHELXT-2014 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_computing_structure_refinement  
; SHELXL-2014/7 (Sheldrick, 2014).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_molecular_graphics    
;XP (SHELXTL-NT v6.14, Bruker AXS)
;

# REFINEMENT DATA

_refine_special_details          
; Hydrogen atoms of the phenyl-CH-, ipso-CH and CH₃ groups
 were included at geometrically idealized positions C-H bond distances:
 0.95, 1.0, 0.98 Å) and were not refined.The isotropic thermal 
 parameters of these hydrogen atoms were fixed at 1.2 times (CH-phenyl,
 ipso-CH  groups) and 1.5 times (-CH₃ group) that of the preceding 
 carbon atom, respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+3.3065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5871
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETER

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 0.33189(2) 0.16511(2) 0.27700(2) 0.01558(5) Uani 1 1 d . . . . .
Cl1 Cl 0.44433(6) 0.14723(3) 0.45327(4) 0.02465(11) Uani 1 1 d . . . . .
Cl2 Cl 0.47016(6) 0.26850(3) 0.29724(4) 0.02746(12) Uani 1 1 d . . . . .
S1 S 0.24605(6) 0.17571(3) 0.11149(4) 0.02149(11) Uani 1 1 d . . . . .
S2 S 0.14309(6) 0.21941(3) 0.30455(4) 0.02287(11) Uani 1 1 d . . . . .
P1 P 0.25760(5) 0.05604(2) 0.26607(4) 0.01694(10) Uani 1 1 d . . . . .
O1 O 0.28640(19) 0.12085(8) 0.05649(11) 0.0310(4) Uani 1 1 d . . . . .
O2 O -0.00229(17) 0.18871(9) 0.26737(14) 0.0348(4) Uani 1 1 d . . . . .
N1 N 0.49553(18) 0.10023(9) 0.25620(12) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.6464(2) 0.11087(11) 0.25255(17) 0.0254(4) Uani 1 1 d . . . . .
H1 H 0.6867 0.0679 0.2385 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6439(3) 0.15876(13) 0.16951(18) 0.0332(5) Uani 1 1 d . . . . .
H2A H 0.7430 0.1639 0.1647 0.050 Uiso 1 1 calc R U . . .
H2B H 0.6074 0.2015 0.1835 0.050 Uiso 1 1 calc R U . . .
H2C H 0.5797 0.1416 0.1069 0.050 Uiso 1 1 calc R U . . .
C3 C 0.7375(3) 0.13482(15) 0.35283(18) 0.0370(6) Uani 1 1 d . . . . .
H3A H 0.8371 0.1439 0.3514 0.055 Uiso 1 1 calc R U . . .
H3B H 0.7402 0.1009 0.4024 0.055 Uiso 1 1 calc R U . . .
H3C H 0.6945 0.1751 0.3697 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4412(2) 0.04121(10) 0.25151(14) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.5232(2) -0.01905(10) 0.24003(16) 0.0227(4) Uani 1 1 d . . . . .
C6 C 0.5338(3) -0.03609(12) 0.14758(18) 0.0345(5) Uani 1 1 d . . . . .
H6 H 0.4779 -0.0132 0.0904 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6265(3) -0.08683(14) 0.1391(2) 0.0460(7) Uani 1 1 d . . . . .
H7 H 0.6335 -0.0986 0.0759 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7081(3) -0.12007(14) 0.2216(3) 0.0476(7) Uani 1 1 d . . . . .
H8 H 0.7733 -0.1538 0.2157 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6949(3) -0.10431(13) 0.3126(2) 0.0438(7) Uani 1 1 d . . . . .
H9 H 0.7497 -0.1280 0.3693 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6025(3) -0.05420(12) 0.32252(18) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.5935 -0.0439 0.3857 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1158(2) 0.02153(11) 0.15783(16) 0.0245(4) Uani 1 1 d . . . . .
H11 H 0.1153 0.0507 0.1010 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1391(3) -0.04797(12) 0.12499(18) 0.0364(6) Uani 1 1 d . . . . .
H12A H 0.0682 -0.0569 0.0604 0.055 Uiso 1 1 calc R U . . .
H12B H 0.1256 -0.0797 0.1735 0.055 Uiso 1 1 calc R U . . .
H12C H 0.2383 -0.0519 0.1200 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0360(3) 0.02861(14) 0.17092(19) 0.0366(6) Uani 1 1 d . . . . .
H13A H -0.1107 0.0212 0.1074 0.055 Uiso 1 1 calc R U . . .
H13B H -0.0470 0.0730 0.1946 0.055 Uiso 1 1 calc R U . . .
H13C H -0.0475 -0.0038 0.2191 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2541(2) 0.01064(10) 0.37834(15) 0.0231(4) Uani 1 1 d . . . . .
H14 H 0.3499 0.0198 0.4291 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2436(3) -0.06396(11) 0.36745(18) 0.0315(5) Uani 1 1 d . . . . .
H15A H 0.2680 -0.0843 0.4330 0.047 Uiso 1 1 calc R U . . .
H15B H 0.3122 -0.0793 0.3332 0.047 Uiso 1 1 calc R U . . .
H15C H 0.1439 -0.0762 0.3292 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1365(3) 0.03774(13) 0.42062(18) 0.0340(5) Uani 1 1 d . . . . .
H16A H 0.1484 0.0182 0.4857 0.051 Uiso 1 1 calc R U . . .
H16B H 0.0396 0.0267 0.3761 0.051 Uiso 1 1 calc R U . . .
H16C H 0.1462 0.0856 0.4271 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1684(3) 0.23896(15) 0.4315(2) 0.0439(7) Uani 1 1 d . . . . .
H17A H 0.0836 0.2636 0.4373 0.066 Uiso 1 1 calc R U . . .
H17B H 0.2566 0.2657 0.4569 0.066 Uiso 1 1 calc R U . . .
H17C H 0.1788 0.1982 0.4700 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1234(3) 0.30210(12) 0.2600(2) 0.0399(6) Uani 1 1 d . . . . .
H18A H 0.0498 0.3248 0.2833 0.060 Uiso 1 1 calc R U . . .
H18B H 0.0923 0.3019 0.1876 0.060 Uiso 1 1 calc R U . . .
H18C H 0.2171 0.3250 0.2847 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0524(3) 0.18492(12) 0.05906(17) 0.0305(5) Uani 1 1 d . . . . .
H19A H 0.0261 0.1804 -0.0129 0.046 Uiso 1 1 calc R U . . .
H19B H 0.0229 0.2285 0.0757 0.046 Uiso 1 1 calc R U . . .
H19C H 0.0024 0.1509 0.0857 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2985(3) 0.24934(12) 0.06147(19) 0.0360(6) Uani 1 1 d . . . . .
H20A H 0.2551 0.2495 -0.0105 0.054 Uiso 1 1 calc R U . . .
H20B H 0.4051 0.2510 0.0779 0.054 Uiso 1 1 calc R U . . .
H20C H 0.2639 0.2877 0.0897 0.054 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.
;

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.1390(17) . ?
Ru1 S1 2.2542(5) . ?
Ru1 S2 2.2548(5) . ?
Ru1 P1 2.3207(5) . ?
Ru1 Cl1 2.4358(5) . ?
Ru1 Cl2 2.4568(5) . ?
S1 O1 1.4787(16) . ?
S1 C19 1.792(2) . ?
S1 C20 1.793(2) . ?
S2 O2 1.4740(17) . ?
S2 C18 1.787(3) . ?
S2 C17 1.790(3) . ?
P1 C14 1.851(2) . ?
P1 C11 1.857(2) . ?
P1 C4 1.860(2) . ?
N1 C4 1.302(3) . ?
N1 C1 1.481(3) . ?
C1 C3 1.510(3) . ?
C1 C2 1.524(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.491(3) . ?
C5 C10 1.388(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.526(3) . ?
C11 C13 1.531(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.525(3) . ?
C14 C16 1.532(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 88.18(5) . . ?
N1 Ru1 S2 171.17(5) . . ?
S1 Ru1 S2 94.21(2) . . ?
N1 Ru1 P1 67.97(5) . . ?
S1 Ru1 P1 90.757(19) . . ?
S2 Ru1 P1 103.459(19) . . ?
N1 Ru1 Cl1 86.16(5) . . ?
S1 Ru1 Cl1 174.32(2) . . ?
S2 Ru1 Cl1 91.468(19) . . ?
P1 Ru1 Cl1 87.605(18) . . ?
N1 Ru1 Cl2 98.66(5) . . ?
S1 Ru1 Cl2 93.156(19) . . ?
S2 Ru1 Cl2 89.706(19) . . ?
P1 Ru1 Cl2 165.96(2) . . ?
Cl1 Ru1 Cl2 87.188(19) . . ?
O1 S1 C19 105.27(11) . . ?
O1 S1 C20 105.75(11) . . ?
C19 S1 C20 97.35(12) . . ?
O1 S1 Ru1 114.00(7) . . ?
C19 S1 Ru1 116.80(8) . . ?
C20 S1 Ru1 115.77(9) . . ?
O2 S2 C18 106.49(12) . . ?
O2 S2 C17 106.34(13) . . ?
C18 S2 C17 96.62(14) . . ?
O2 S2 Ru1 117.03(7) . . ?
C18 S2 Ru1 113.87(9) . . ?
C17 S2 Ru1 114.28(9) . . ?
C14 P1 C11 108.99(10) . . ?
C14 P1 C4 106.17(9) . . ?
C11 P1 C4 109.25(10) . . ?
C14 P1 Ru1 120.26(7) . . ?
C11 P1 Ru1 123.40(7) . . ?
C4 P1 Ru1 83.10(7) . . ?
C4 N1 C1 120.90(17) . . ?
C4 N1 Ru1 106.03(13) . . ?
C1 N1 Ru1 132.97(14) . . ?
N1 C1 C3 108.01(18) . . ?
N1 C1 C2 109.44(18) . . ?
C3 C1 C2 113.2(2) . . ?
N1 C1 H1 108.7 . . ?
C3 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 123.14(18) . . ?
N1 C4 P1 102.89(14) . . ?
C5 C4 P1 133.94(15) . . ?
C10 C5 C6 119.4(2) . . ?
C10 C5 C4 120.31(19) . . ?
C6 C5 C4 119.9(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
C12 C11 C13 110.9(2) . . ?
C12 C11 P1 117.71(16) . . ?
C13 C11 P1 110.58(16) . . ?
C12 C11 H11 105.6 . . ?
C13 C11 H11 105.6 . . ?
P1 C11 H11 105.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 111.32(19) . . ?
C15 C14 P1 115.24(15) . . ?
C16 C14 P1 111.39(16) . . ?
C15 C14 H14 106.1 . . ?
C16 C14 H14 106.1 . . ?
P1 C14 H14 106.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C3 -111.3(2) . . . . ?
Ru1 N1 C1 C3 64.6(2) . . . . ?
C4 N1 C1 C2 125.1(2) . . . . ?
Ru1 N1 C1 C2 -59.0(2) . . . . ?
C1 N1 C4 C5 -1.4(3) . . . . ?
Ru1 N1 C4 C5 -178.24(15) . . . . ?
C1 N1 C4 P1 177.01(14) . . . . ?
Ru1 N1 C4 P1 0.18(13) . . . . ?
C14 P1 C4 N1 -119.73(14) . . . . ?
C11 P1 C4 N1 122.88(14) . . . . ?
Ru1 P1 C4 N1 -0.16(12) . . . . ?
C14 P1 C4 C5 58.4(2) . . . . ?
C11 P1 C4 C5 -59.0(2) . . . . ?
Ru1 P1 C4 C5 178.0(2) . . . . ?
N1 C4 C5 C10 93.7(3) . . . . ?
P1 C4 C5 C10 -84.2(3) . . . . ?
N1 C4 C5 C6 -79.1(3) . . . . ?
P1 C4 C5 C6 103.0(2) . . . . ?
C10 C5 C6 C7 -1.7(4) . . . . ?
C4 C5 C6 C7 171.1(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C5 -0.6(4) . . . . ?
C6 C5 C10 C9 2.1(4) . . . . ?
C4 C5 C10 C9 -170.7(2) . . . . ?
C14 P1 C11 C12 -68.4(2) . . . . ?
C4 P1 C11 C12 47.2(2) . . . . ?
Ru1 P1 C11 C12 141.66(16) . . . . ?
C14 P1 C11 C13 60.43(18) . . . . ?
C4 P1 C11 C13 176.03(16) . . . . ?
Ru1 P1 C11 C13 -89.50(17) . . . . ?
C11 P1 C14 C15 44.7(2) . . . . ?
C4 P1 C14 C15 -72.90(19) . . . . ?
Ru1 P1 C14 C15 -164.30(14) . . . . ?
C11 P1 C14 C16 -83.39(18) . . . . ?
C4 P1 C14 C16 159.04(16) . . . . ?
Ru1 P1 C14 C16 67.64(17) . . . . ?

_refine_diff_density_max         1.908
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_pjrk13a-20150m
_database_code_depnum_ccdc_archive 'CCDC 1857477'
loop_
_audit_author_name
_audit_author_address
'Gabriele Schatte'
;Queen's University
Canada
;
_audit_update_record             
;
2018-07-23 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H38 N P Rh, B F4'
_chemical_formula_sum            'C24 H38 B F4 N P Rh'
_chemical_formula_weight         561.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# Crystal Data

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   15.4994(4)
_cell_length_b                   17.8762(5)
_cell_length_c                   18.5967(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5152.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9264
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.15

_exptl_crystal_description       plate-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    0.766
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_special_details           
;The value for wR₂(int) was 0.0443 before and 0.0384
 after correction. 
 The ratio of minimum to maximum transmission is 0.9344.
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS K780, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontal mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD (Bruker AXS)'
_diffrn_detector                 'Bruker Smart Apex2 CCD detector'
_diffrn_measurement_method       'CCD rotation images,φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42474
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         27.149
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5701
_reflns_number_gt                4600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;APEX2 software package v2013.3-0 (Bruker AXS)
;
_computing_cell_refinement       
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_reduction        
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_solution    
; SHELXT-2014 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_computing_structure_refinement  
; SHELXL-2014/7 (Sheldrick, 2014).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_molecular_graphics    
;XP (SHELXTL-NT v6.14, Bruker AXS)
;

# REFINEMENT DATA

_refine_special_details          
; Hydrogen atoms of the phenyl-CH-, -CH₂, ipso-CH and CH₃ groups
 were included at geometrically idealized positions C-H bond distances:
 0.95, 0.99, 1.0, 0.98 Å) and were not refined.The isotropic thermal 
 parameters of these hydrogen atoms were fixed at 1.2 times (CH-phenyl, -CH₂,
 ipso-CH  groups) and 1.5 times (-CH₃ group)that of the preceding 
 carbon atom, respectively.
 The fluorine atoms [labelled as F(1A) to F(1A) and F(1B) to F(6B)] of one of
 the BF₄⁻ anions were disordered over two positions each. In order, to
 model the disorder satisfactory restraints on bond lengths and angles (DFIX)
 as well as on atomic displacement parameters (SIMU, DELU) were applied. The
 site occupancy factors were refined to 0.660(8) and 0.340(8), respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+6.4420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5701
_refine_ls_number_parameters     333
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETER

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
Rh1 Rh 0.41134(2) 0.30835(2) 0.07711(2) 0.02322(7) Uani 1 1 d . . . . .
P1 P 0.41616(4) 0.19228(3) 0.12696(4) 0.02344(14) Uani 1 1 d . . . . .
N1 N 0.52622(13) 0.29281(11) 0.14151(11) 0.0261(4) Uani 1 1 d . . . . .
C1 C 0.60797(16) 0.33409(15) 0.15526(15) 0.0324(6) Uani 1 1 d . . . . .
H1 H 0.6428 0.3052 0.1910 0.039 Uiso 1 1 calc R U . . .
C2 C 0.59250(19) 0.41144(16) 0.18486(18) 0.0442(7) Uani 1 1 d . . . . .
H2A H 0.6480 0.4357 0.1946 0.066 Uiso 1 1 calc R U . . .
H2B H 0.5593 0.4079 0.2296 0.066 Uiso 1 1 calc R U . . .
H2C H 0.5602 0.4411 0.1497 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6570(2) 0.3366(2) 0.08505(19) 0.0583(9) Uani 1 1 d . . . . .
H3A H 0.6674 0.2855 0.0680 0.087 Uiso 1 1 calc R U . . .
H3B H 0.7124 0.3620 0.0924 0.087 Uiso 1 1 calc R U . . .
H3C H 0.6231 0.3640 0.0492 0.087 Uiso 1 1 calc R U . . .
C4 C 0.50876(15) 0.23196(12) 0.17569(13) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.55046(16) 0.20077(13) 0.24077(14) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.54794(17) 0.24031(16) 0.30504(15) 0.0370(6) Uani 1 1 d . . . . .
H6 H 0.5256 0.2898 0.3063 0.044 Uiso 1 1 calc R U . . .
C7 C 0.57839(19) 0.2067(2) 0.36743(17) 0.0451(7) Uani 1 1 d . . . . .
H7 H 0.5769 0.2334 0.4116 0.054 Uiso 1 1 calc R U . . .
C8 C 0.61066(19) 0.13509(19) 0.36572(17) 0.0454(8) Uani 1 1 d . . . . .
H8 H 0.6304 0.1124 0.4089 0.054 Uiso 1 1 calc R U . . .
C9 C 0.61462(18) 0.09597(16) 0.30190(17) 0.0404(7) Uani 1 1 d . . . . .
H9 H 0.6384 0.0470 0.3009 0.048 Uiso 1 1 calc R U . . .
C10 C 0.58388(16) 0.12834(14) 0.23924(16) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.5855 0.1012 0.1953 0.041 Uiso 1 1 calc R U . . .
C11 C 0.33351(16) 0.16066(14) 0.19060(14) 0.0308(6) Uani 1 1 d . . . . .
H11 H 0.2814 0.1478 0.1614 0.037 Uiso 1 1 calc R U . . .
C12 C 0.30745(19) 0.22581(16) 0.23934(16) 0.0401(7) Uani 1 1 d . . . . .
H12A H 0.2939 0.2697 0.2098 0.060 Uiso 1 1 calc R U . . .
H12B H 0.3552 0.2378 0.2719 0.060 Uiso 1 1 calc R U . . .
H12C H 0.2566 0.2117 0.2675 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3566(2) 0.09056(16) 0.23346(16) 0.0423(7) Uani 1 1 d . . . . .
H13A H 0.3719 0.0501 0.2003 0.063 Uiso 1 1 calc R U . . .
H13B H 0.3070 0.0753 0.2626 0.063 Uiso 1 1 calc R U . . .
H13C H 0.4057 0.1013 0.2650 0.063 Uiso 1 1 calc R U . . .
C14 C 0.45558(18) 0.11077(14) 0.07700(15) 0.0327(6) Uani 1 1 d . . . . .
H14 H 0.4785 0.0729 0.1117 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3797(2) 0.07694(16) 0.03580(17) 0.0451(7) Uani 1 1 d . . . . .
H15A H 0.3543 0.1150 0.0043 0.068 Uiso 1 1 calc R U . . .
H15B H 0.3360 0.0593 0.0700 0.068 Uiso 1 1 calc R U . . .
H15C H 0.4000 0.0348 0.0067 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5268(2) 0.13374(17) 0.02573(19) 0.0521(8) Uani 1 1 d . . . . .
H16A H 0.5443 0.0905 -0.0032 0.078 Uiso 1 1 calc R U . . .
H16B H 0.5764 0.1520 0.0533 0.078 Uiso 1 1 calc R U . . .
H16C H 0.5058 0.1735 -0.0060 0.078 Uiso 1 1 calc R U . . .
C17 C 0.27772(17) 0.30977(15) 0.05062(17) 0.0381(7) Uani 1 1 d . . . . .
H17 H 0.2440 0.2666 0.0702 0.046 Uiso 1 1 calc R U . . .
C18 C 0.32559(19) 0.29348(16) -0.01046(15) 0.0404(7) Uani 1 1 d . . . . .
H18 H 0.3203 0.2403 -0.0265 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3465(3) 0.3468(2) -0.07047(18) 0.0671(11) Uani 1 1 d . . . . .
H19A H 0.3876 0.3220 -0.1035 0.080 Uiso 1 1 calc R U . . .
H19B H 0.2929 0.3565 -0.0979 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3839(3) 0.4202(2) -0.04826(19) 0.0600(10) Uani 1 1 d . . . . .
H20A H 0.3371 0.4578 -0.0465 0.072 Uiso 1 1 calc R U . . .
H20B H 0.4257 0.4365 -0.0854 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4292(2) 0.41896(15) 0.02395(17) 0.0418(7) Uani 1 1 d . . . . .
H21 H 0.4903 0.4369 0.0227 0.050 Uiso 1 1 calc R U . . .
C22 C 0.38905(19) 0.42848(14) 0.08857(17) 0.0407(7) Uani 1 1 d . . . . .
H22 H 0.4263 0.4527 0.1258 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2945(2) 0.43978(18) 0.1007(2) 0.0612(10) Uani 1 1 d . . . . .
H23A H 0.2831 0.4370 0.1531 0.073 Uiso 1 1 calc R U . . .
H23B H 0.2790 0.4909 0.0847 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2370(2) 0.38564(19) 0.0637(2) 0.0643(11) Uani 1 1 d . . . . .
H24A H 0.2193 0.4071 0.0169 0.077 Uiso 1 1 calc R U . . .
H24B H 0.1842 0.3788 0.0930 0.077 Uiso 1 1 calc R U . . .
F1A F 0.3242(4) 0.4719(3) 0.3560(3) 0.0904(10) Uani 0.660(8) 1 d D U P A 1
F2A F 0.4661(4) 0.4574(3) 0.3478(4) 0.0874(11) Uani 0.660(8) 1 d D U P A 1
F3A F 0.3952(4) 0.4101(3) 0.2611(2) 0.0810(11) Uani 0.660(8) 1 d D U P A 1
F4A F 0.371(2) 0.3591(9) 0.369(2) 0.065(3) Uani 0.660(8) 1 d D U P A 1
F1B F 0.3575(7) 0.4880(5) 0.3713(5) 0.0876(11) Uani 0.340(8) 1 d D U P A 2
F2B F 0.4792(6) 0.4315(6) 0.3516(8) 0.0863(14) Uani 0.340(8) 1 d D U P A 2
F3B F 0.3512(7) 0.4290(6) 0.2663(4) 0.0858(11) Uani 0.340(8) 1 d D U P A 2
F4B F 0.385(4) 0.3547(19) 0.365(4) 0.065(3) Uani 0.340(8) 1 d D U P A 2
B1 B 0.3895(3) 0.4247(2) 0.3341(2) 0.0560(10) Uani 1 1 d D . . . .


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

# MOLECULAR GEOMETRY

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
Rh1 C18 2.119(3) . ?
Rh1 C17 2.129(3) . ?
Rh1 N1 2.164(2) . ?
Rh1 C22 2.186(3) . ?
Rh1 C21 2.228(3) . ?
Rh1 P1 2.2738(6) . ?
P1 C14 1.833(3) . ?
P1 C11 1.833(3) . ?
P1 C4 1.840(2) . ?
N1 C4 1.289(3) . ?
N1 C1 1.488(3) . ?
C1 C2 1.508(4) . ?
C1 C3 1.512(4) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.481(3) . ?
C5 C6 1.389(4) . ?
C5 C10 1.395(3) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C13 1.528(4) . ?
C11 C12 1.530(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.516(4) . ?
C14 C15 1.529(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.388(4) . ?
C17 C24 1.516(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.503(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.493(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.515(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.364(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.497(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.485(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
F1A B1 1.379(5) . ?
F2A B1 1.347(6) . ?
F3A B1 1.386(5) . ?
F4A B1 1.374(7) . ?
F1B B1 1.415(8) . ?
F2B B1 1.433(9) . ?
F3B B1 1.397(8) . ?
F4B B1 1.377(10) . ?

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
C18 Rh1 C17 38.13(12) . . ?
C18 Rh1 N1 157.74(10) . . ?
C17 Rh1 N1 158.46(10) . . ?
C18 Rh1 C22 95.68(11) . . ?
C17 Rh1 C22 81.78(10) . . ?
N1 Rh1 C22 101.67(9) . . ?
C18 Rh1 C21 81.27(11) . . ?
C17 Rh1 C21 90.43(11) . . ?
N1 Rh1 C21 104.91(9) . . ?
C22 Rh1 C21 35.99(11) . . ?
C18 Rh1 P1 102.68(8) . . ?
C17 Rh1 P1 97.89(8) . . ?
N1 Rh1 P1 68.29(5) . . ?
C22 Rh1 P1 149.55(9) . . ?
C21 Rh1 P1 170.64(8) . . ?
C14 P1 C11 108.36(12) . . ?
C14 P1 C4 107.23(11) . . ?
C11 P1 C4 110.24(12) . . ?
C14 P1 Rh1 121.99(9) . . ?
C11 P1 Rh1 121.43(9) . . ?
C4 P1 Rh1 82.80(7) . . ?
C4 N1 C1 120.8(2) . . ?
C4 N1 Rh1 102.04(15) . . ?
C1 N1 Rh1 137.06(16) . . ?
N1 C1 C2 112.5(2) . . ?
N1 C1 C3 107.1(2) . . ?
C2 C1 C3 111.6(3) . . ?
N1 C1 H1 108.5 . . ?
C2 C1 H1 108.5 . . ?
C3 C1 H1 108.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 129.0(2) . . ?
N1 C4 P1 104.26(17) . . ?
C5 C4 P1 126.72(17) . . ?
C6 C5 C10 120.0(2) . . ?
C6 C5 C4 120.0(2) . . ?
C10 C5 C4 119.7(2) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
C13 C11 C12 112.2(2) . . ?
C13 C11 P1 115.22(19) . . ?
C12 C11 P1 109.40(18) . . ?
C13 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
P1 C11 H11 106.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 110.6(2) . . ?
C16 C14 P1 110.26(18) . . ?
C15 C14 P1 108.19(19) . . ?
C16 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
P1 C14 H14 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C24 122.8(3) . . ?
C18 C17 Rh1 70.53(16) . . ?
C24 C17 Rh1 112.26(18) . . ?
C18 C17 H17 114.5 . . ?
C24 C17 H17 114.5 . . ?
Rh1 C17 H17 114.5 . . ?
C17 C18 C19 126.1(3) . . ?
C17 C18 Rh1 71.33(15) . . ?
C19 C18 Rh1 110.9(2) . . ?
C17 C18 H18 113.6 . . ?
C19 C18 H18 113.6 . . ?
Rh1 C18 H18 113.6 . . ?
C20 C19 C18 115.8(3) . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 114.4(3) . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 124.6(3) . . ?
C22 C21 Rh1 70.31(15) . . ?
C20 C21 Rh1 110.4(2) . . ?
C22 C21 H21 114.4 . . ?
C20 C21 H21 114.4 . . ?
Rh1 C21 H21 114.4 . . ?
C21 C22 C23 126.6(3) . . ?
C21 C22 Rh1 73.70(15) . . ?
C23 C22 Rh1 107.6(2) . . ?
C21 C22 H22 113.7 . . ?
C23 C22 H22 113.7 . . ?
Rh1 C22 H22 113.7 . . ?
C24 C23 C22 115.4(3) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 C17 114.1(3) . . ?
C23 C24 H24A 108.7 . . ?
C17 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C17 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
F2A B1 F4A 117.8(17) . . ?
F2A B1 F1A 109.0(4) . . ?
F4A B1 F1A 103.3(11) . . ?
F2A B1 F3A 102.2(5) . . ?
F4A B1 F3A 108.6(17) . . ?
F1A B1 F3A 116.8(4) . . ?
F4B B1 F3B 114(4) . . ?
F4B B1 F1B 120(3) . . ?
F3B B1 F1B 104.4(6) . . ?
F4B B1 F2B 92(3) . . ?
F3B B1 F2B 127.9(9) . . ?
F1B B1 F2B 99.3(7) . . ?

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
C4 N1 C1 C2 -117.4(3) . . . . ?
Rh1 N1 C1 C2 58.8(3) . . . . ?
C4 N1 C1 C3 119.7(3) . . . . ?
Rh1 N1 C1 C3 -64.2(3) . . . . ?
C1 N1 C4 C5 13.9(4) . . . . ?
Rh1 N1 C4 C5 -163.4(2) . . . . ?
C1 N1 C4 P1 -167.89(18) . . . . ?
Rh1 N1 C4 P1 14.78(16) . . . . ?
C14 P1 C4 N1 107.48(18) . . . . ?
C11 P1 C4 N1 -134.75(17) . . . . ?
Rh1 P1 C4 N1 -13.85(15) . . . . ?
C14 P1 C4 C5 -74.3(2) . . . . ?
C11 P1 C4 C5 43.5(2) . . . . ?
Rh1 P1 C4 C5 164.4(2) . . . . ?
N1 C4 C5 C6 62.3(4) . . . . ?
P1 C4 C5 C6 -115.6(2) . . . . ?
N1 C4 C5 C10 -124.7(3) . . . . ?
P1 C4 C5 C10 57.5(3) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C6 C7 172.6(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C5 1.1(4) . . . . ?
C6 C5 C10 C9 -0.1(4) . . . . ?
C4 C5 C10 C9 -173.1(2) . . . . ?
C14 P1 C11 C13 45.7(2) . . . . ?
C4 P1 C11 C13 -71.4(2) . . . . ?
Rh1 P1 C11 C13 -165.34(17) . . . . ?
C14 P1 C11 C12 173.11(18) . . . . ?
C4 P1 C11 C12 56.0(2) . . . . ?
Rh1 P1 C11 C12 -37.9(2) . . . . ?
C11 P1 C14 C16 -177.7(2) . . . . ?
C4 P1 C14 C16 -58.7(2) . . . . ?
Rh1 P1 C14 C16 33.5(2) . . . . ?
C11 P1 C14 C15 61.2(2) . . . . ?
C4 P1 C14 C15 -179.80(18) . . . . ?
Rh1 P1 C14 C15 -87.58(19) . . . . ?
C24 C17 C18 C19 1.8(4) . . . . ?
Rh1 C17 C18 C19 -102.7(3) . . . . ?
C24 C17 C18 Rh1 104.5(3) . . . . ?
C17 C18 C19 C20 50.8(5) . . . . ?
Rh1 C18 C19 C20 -30.8(4) . . . . ?
C18 C19 C20 C21 24.3(5) . . . . ?
C19 C20 C21 C22 -85.5(4) . . . . ?
C19 C20 C21 Rh1 -5.9(4) . . . . ?
C20 C21 C22 C23 1.6(5) . . . . ?
Rh1 C21 C22 C23 -100.1(3) . . . . ?
C20 C21 C22 Rh1 101.7(3) . . . . ?
C21 C22 C23 C24 49.3(5) . . . . ?
Rh1 C22 C23 C24 -33.2(4) . . . . ?
C22 C23 C24 C17 28.0(5) . . . . ?
C18 C17 C24 C23 -88.1(4) . . . . ?
Rh1 C17 C24 C23 -7.6(4) . . . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_pjrk14-20150m
_database_code_depnum_ccdc_archive 'CCDC 1857479'
loop_
_audit_author_name
_audit_author_address
'Gabriele Schatte'
;Queen's University
Canada
;
_audit_update_record             
;
2018-07-23 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
# RuCl2[Ph2PC(Ph)=N(Ph)]2

_audit_creation_method           'manual editing of SHELXL-2014 template'

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H40 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C50 H40 Cl2 N2 P2 Ru'
_chemical_formula_weight         902.75

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'

# Crystal Data

_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                   13.9242(2)
_cell_length_b                   19.2794(3)
_cell_length_c                   15.9218(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5170(10)
_cell_angle_gamma                90
_cell_volume                     4246.59(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.474
_cell_measurement_theta_max      27.26

_exptl_crystal_description       plate-like
_exptl_crystal_colour            brown-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_special_details           
;The value for wR₂(int) was 0.0506 before and 0.0432
 after correction. 
 The ratio of minimum to maximum transmission is 0.9312.
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS K780, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontal mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD (Bruker AXS)'
_diffrn_detector                 'Bruker Smart Apex2 CCD detector'
_diffrn_measurement_method       'CCD rotation images,φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37468
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         27.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9506
_reflns_number_gt                7967
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;APEX2 software package v2013.3-0 (Bruker AXS)
;
_computing_cell_refinement       
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_reduction        
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_solution    
; SHELXT-2014 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_computing_structure_refinement  
; SHELXL-2014/7 (Sheldrick, 2014).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_molecular_graphics    
;XP (SHELXTL-NT v6.14, Bruker AXS)
;

# REFINEMENT DATA

_refine_special_details          
; Hydrogen atoms of the phenyl-CH- groups were included at 
 geometrically idealized positions C-H bond distances: 0.95 Å) and were
 not refined.The isotropic thermal parameters of these hydrogen atoms
 were fixed at 1.2 times (CH-phenyl groups) that of the preceding carbon
 atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+1.9729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9506
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETER

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 0.25837(2) 0.44099(2) 0.22908(2) 0.01818(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24400(3) 0.55189(2) 0.16111(3) 0.02562(10) Uani 1 1 d . . . . .
Cl2 Cl 0.26042(4) 0.32253(2) 0.27667(3) 0.02790(11) Uani 1 1 d . . . . .
P1 P 0.16937(3) 0.47309(3) 0.33267(3) 0.01996(10) Uani 1 1 d . . . . .
P2 P 0.41942(3) 0.45250(3) 0.25987(3) 0.02049(10) Uani 1 1 d . . . . .
N1 N 0.10514(11) 0.42079(8) 0.19682(10) 0.0211(3) Uani 1 1 d . . . . .
N2 N 0.33557(11) 0.40619(8) 0.12833(9) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.05262(14) 0.39170(11) 0.12271(12) 0.0245(4) Uani 1 1 d . . . . .
C2 C -0.02009(16) 0.42968(13) 0.07785(14) 0.0379(5) Uani 1 1 d . . . . .
H2 H -0.0383 0.4736 0.0979 0.046 Uiso 1 1 calc R U . . .
C3 C -0.06628(18) 0.40273(16) 0.00277(15) 0.0482(6) Uani 1 1 d . . . . .
H3 H -0.1160 0.4286 -0.0288 0.058 Uiso 1 1 calc R U . . .
C4 C -0.04074(18) 0.33943(15) -0.02569(14) 0.0448(6) Uani 1 1 d . . . . .
H4 H -0.0734 0.3212 -0.0765 0.054 Uiso 1 1 calc R U . . .
C5 C 0.03213(18) 0.30182(13) 0.01883(14) 0.0399(6) Uani 1 1 d . . . . .
H5 H 0.0496 0.2578 -0.0015 0.048 Uiso 1 1 calc R U . . .
C6 C 0.08009(15) 0.32798(11) 0.09326(13) 0.0310(5) Uani 1 1 d . . . . .
H6 H 0.1311 0.3025 0.1236 0.037 Uiso 1 1 calc R U . . .
C7 C 0.06568(13) 0.43568(10) 0.26428(12) 0.0216(4) Uani 1 1 d . . . . .
C8 C -0.03323(13) 0.41846(11) 0.28328(12) 0.0242(4) Uani 1 1 d . . . . .
C9 C -0.09647(15) 0.46956(12) 0.30517(15) 0.0360(5) Uani 1 1 d . . . . .
H9 H -0.0782 0.5170 0.3045 0.043 Uiso 1 1 calc R U . . .
C10 C -0.18644(16) 0.45096(13) 0.32808(16) 0.0418(6) Uani 1 1 d . . . . .
H10 H -0.2299 0.4859 0.3423 0.050 Uiso 1 1 calc R U . . .
C11 C -0.21280(16) 0.38252(14) 0.33029(15) 0.0411(6) Uani 1 1 d . . . . .
H11 H -0.2743 0.3702 0.3461 0.049 Uiso 1 1 calc R U . . .
C12 C -0.15035(17) 0.33177(13) 0.30965(16) 0.0451(6) Uani 1 1 d . . . . .
H12 H -0.1683 0.2843 0.3119 0.054 Uiso 1 1 calc R U . . .
C13 C -0.06085(16) 0.34989(12) 0.28556(15) 0.0369(5) Uani 1 1 d . . . . .
H13 H -0.0183 0.3147 0.2705 0.044 Uiso 1 1 calc R U . . .
C14 C 0.17806(14) 0.43228(10) 0.43599(12) 0.0238(4) Uani 1 1 d . . . . .
C15 C 0.09855(15) 0.42041(12) 0.48026(13) 0.0317(5) Uani 1 1 d . . . . .
H15 H 0.0360 0.4355 0.4574 0.038 Uiso 1 1 calc R U . . .
C16 C 0.11103(17) 0.38665(13) 0.55749(13) 0.0392(5) Uani 1 1 d . . . . .
H16 H 0.0566 0.3772 0.5867 0.047 Uiso 1 1 calc R U . . .
C17 C 0.20181(18) 0.36668(12) 0.59211(14) 0.0402(5) Uani 1 1 d . . . . .
H17 H 0.2099 0.3438 0.6453 0.048 Uiso 1 1 calc R U . . .
C18 C 0.28123(17) 0.37972(12) 0.55006(14) 0.0376(5) Uani 1 1 d . . . . .
H18 H 0.3440 0.3670 0.5749 0.045 Uiso 1 1 calc R U . . .
C19 C 0.26915(15) 0.41148(11) 0.47136(13) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.3236 0.4190 0.4415 0.035 Uiso 1 1 calc R U . . .
C20 C 0.13497(14) 0.56225(10) 0.35038(12) 0.0242(4) Uani 1 1 d . . . . .
C21 C 0.16467(15) 0.59618(12) 0.42596(14) 0.0326(5) Uani 1 1 d . . . . .
H21 H 0.1949 0.5708 0.4728 0.039 Uiso 1 1 calc R U . . .
C22 C 0.15034(17) 0.66680(12) 0.43308(16) 0.0418(6) Uani 1 1 d . . . . .
H22 H 0.1720 0.6898 0.4845 0.050 Uiso 1 1 calc R U . . .
C23 C 0.10499(17) 0.70415(12) 0.36629(16) 0.0397(6) Uani 1 1 d . . . . .
H23 H 0.0963 0.7528 0.3714 0.048 Uiso 1 1 calc R U . . .
C24 C 0.07209(16) 0.67065(11) 0.29187(15) 0.0352(5) Uani 1 1 d . . . . .
H24 H 0.0387 0.6960 0.2464 0.042 Uiso 1 1 calc R U . . .
C25 C 0.08768(15) 0.60036(11) 0.28345(13) 0.0293(4) Uani 1 1 d . . . . .
H25 H 0.0661 0.5778 0.2317 0.035 Uiso 1 1 calc R U . . .
C26 C 0.29676(14) 0.37901(10) 0.04804(12) 0.0245(4) Uani 1 1 d . . . . .
C27 C 0.23666(15) 0.42127(12) -0.00491(13) 0.0316(5) Uani 1 1 d . . . . .
H27 H 0.2246 0.4677 0.0109 0.038 Uiso 1 1 calc R U . . .
C28 C 0.19417(17) 0.39490(13) -0.08138(14) 0.0390(5) Uani 1 1 d . . . . .
H28 H 0.1533 0.4235 -0.1185 0.047 Uiso 1 1 calc R U . . .
C29 C 0.21120(17) 0.32711(13) -0.10362(14) 0.0397(5) Uani 1 1 d . . . . .
H29 H 0.1816 0.3092 -0.1558 0.048 Uiso 1 1 calc R U . . .
C30 C 0.27112(18) 0.28535(12) -0.05027(14) 0.0398(5) Uani 1 1 d . . . . .
H30 H 0.2829 0.2389 -0.0661 0.048 Uiso 1 1 calc R U . . .
C31 C 0.31400(16) 0.31087(11) 0.02603(13) 0.0325(5) Uani 1 1 d . . . . .
H31 H 0.3548 0.2821 0.0630 0.039 Uiso 1 1 calc R U . . .
C32 C 0.42634(14) 0.41059(10) 0.15478(12) 0.0239(4) Uani 1 1 d . . . . .
C33 C 0.50936(14) 0.39352(11) 0.10825(13) 0.0279(4) Uani 1 1 d . . . . .
C34 C 0.50797(15) 0.41065(12) 0.02284(13) 0.0330(5) Uani 1 1 d . . . . .
H34 H 0.4523 0.4319 -0.0064 0.040 Uiso 1 1 calc R U . . .
C35 C 0.58765(17) 0.39673(13) -0.01947(15) 0.0404(5) Uani 1 1 d . . . . .
H35 H 0.5867 0.4088 -0.0774 0.048 Uiso 1 1 calc R U . . .
C36 C 0.66777(17) 0.36554(14) 0.02233(16) 0.0465(6) Uani 1 1 d . . . . .
H36 H 0.7222 0.3563 -0.0068 0.056 Uiso 1 1 calc R U . . .
C37 C 0.66993(18) 0.34760(16) 0.10592(17) 0.0546(7) Uani 1 1 d . . . . .
H37 H 0.7252 0.3251 0.1340 0.066 Uiso 1 1 calc R U . . .
C38 C 0.59116(16) 0.36243(15) 0.14961(15) 0.0445(6) Uani 1 1 d . . . . .
H38 H 0.5935 0.3512 0.2079 0.053 Uiso 1 1 calc R U . . .
C39 C 0.49253(13) 0.40575(11) 0.34363(12) 0.0253(4) Uani 1 1 d . . . . .
C40 C 0.57349(16) 0.53893(13) 0.22794(15) 0.0390(5) Uani 1 1 d . . . . .
H40 H 0.6038 0.4982 0.2101 0.047 Uiso 1 1 calc R U . . .
C41 C 0.61950(19) 0.60184(16) 0.22596(17) 0.0508(7) Uani 1 1 d . . . . .
H41 H 0.6813 0.6045 0.2062 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5769(2) 0.66092(14) 0.25233(18) 0.0537(8) Uani 1 1 d . . . . .
H42 H 0.6091 0.7042 0.2506 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4878(2) 0.65753(12) 0.28120(17) 0.0479(6) Uani 1 1 d . . . . .
H43 H 0.4591 0.6984 0.3004 0.058 Uiso 1 1 calc R U . . .
C44 C 0.43923(16) 0.59438(11) 0.28256(14) 0.0340(5) Uani 1 1 d . . . . .
H44 H 0.3770 0.5923 0.3015 0.041 Uiso 1 1 calc R U . . .
C45 C 0.48232(14) 0.53467(11) 0.25615(12) 0.0262(4) Uani 1 1 d . . . . .
C46 C 0.53962(15) 0.44216(12) 0.41176(13) 0.0319(5) Uani 1 1 d . . . . .
H46 H 0.5408 0.4914 0.4107 0.038 Uiso 1 1 calc R U . . .
C47 C 0.58460(17) 0.40692(14) 0.48090(14) 0.0429(6) Uani 1 1 d . . . . .
H47 H 0.6160 0.4321 0.5275 0.051 Uiso 1 1 calc R U . . .
C48 C 0.58410(18) 0.33563(15) 0.48259(16) 0.0487(7) Uani 1 1 d . . . . .
H48 H 0.6149 0.3117 0.5304 0.058 Uiso 1 1 calc R U . . .
C49 C 0.53908(18) 0.29891(14) 0.41528(18) 0.0485(6) Uani 1 1 d . . . . .
H49 H 0.5399 0.2496 0.4161 0.058 Uiso 1 1 calc R U . . .
C50 C 0.49245(15) 0.33371(12) 0.34619(15) 0.0358(5) Uani 1 1 d . . . . .
H50 H 0.4603 0.3082 0.3003 0.043 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.
;

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.1378(15) . ?
Ru1 N1 2.1723(15) . ?
Ru1 P2 2.2514(5) . ?
Ru1 P1 2.2590(5) . ?
Ru1 Cl1 2.3944(5) . ?
Ru1 Cl2 2.4054(5) . ?
P1 C20 1.815(2) . ?
P1 C14 1.8151(19) . ?
P1 C7 1.8530(19) . ?
P2 C45 1.814(2) . ?
P2 C39 1.822(2) . ?
P2 C32 1.8703(19) . ?
N1 C7 1.293(2) . ?
N1 C1 1.430(2) . ?
N2 C32 1.289(2) . ?
N2 C26 1.430(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.481(3) . ?
C8 C13 1.378(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.387(3) . ?
C14 C15 1.397(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 C31 1.388(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.479(3) . ?
C33 C38 1.386(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C50 1.390(3) . ?
C39 C46 1.392(3) . ?
C40 C41 1.374(3) . ?
C40 C45 1.396(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 H50 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
N2 Ru1 N1 109.29(6) . . ?
N2 Ru1 P2 67.73(4) . . ?
N1 Ru1 P2 175.16(4) . . ?
N2 Ru1 P1 176.43(4) . . ?
N1 Ru1 P1 67.44(4) . . ?
P2 Ru1 P1 115.431(18) . . ?
N2 Ru1 Cl1 87.96(4) . . ?
N1 Ru1 Cl1 91.37(4) . . ?
P2 Ru1 Cl1 92.318(18) . . ?
P1 Ru1 Cl1 93.482(17) . . ?
N2 Ru1 Cl2 87.10(4) . . ?
N1 Ru1 Cl2 83.14(4) . . ?
P2 Ru1 Cl2 92.810(18) . . ?
P1 Ru1 Cl2 91.032(17) . . ?
Cl1 Ru1 Cl2 170.960(18) . . ?
C20 P1 C14 105.15(9) . . ?
C20 P1 C7 104.97(9) . . ?
C14 P1 C7 109.34(9) . . ?
C20 P1 Ru1 123.31(6) . . ?
C14 P1 Ru1 123.86(6) . . ?
C7 P1 Ru1 85.39(6) . . ?
C45 P2 C39 102.95(9) . . ?
C45 P2 C32 105.90(9) . . ?
C39 P2 C32 111.09(9) . . ?
C45 P2 Ru1 123.47(7) . . ?
C39 P2 Ru1 124.80(6) . . ?
C32 P2 Ru1 85.06(6) . . ?
C7 N1 C1 123.14(16) . . ?
C7 N1 Ru1 105.21(12) . . ?
C1 N1 Ru1 131.44(12) . . ?
C32 N2 C26 124.98(16) . . ?
C32 N2 Ru1 106.99(12) . . ?
C26 N2 Ru1 127.94(12) . . ?
C2 C1 C6 120.66(19) . . ?
C2 C1 N1 119.67(18) . . ?
C6 C1 N1 119.50(18) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C8 127.78(17) . . ?
N1 C7 P1 101.44(13) . . ?
C8 C7 P1 130.38(14) . . ?
C13 C8 C9 119.08(19) . . ?
C13 C8 C7 119.28(18) . . ?
C9 C8 C7 121.46(18) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.7(2) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C19 C14 C15 119.22(18) . . ?
C19 C14 P1 117.20(14) . . ?
C15 C14 P1 123.58(16) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.38(19) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C25 118.76(19) . . ?
C21 C20 P1 121.47(16) . . ?
C25 C20 P1 119.31(15) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C27 C26 C31 120.90(19) . . ?
C27 C26 N2 118.04(18) . . ?
C31 C26 N2 120.94(18) . . ?
C26 C27 C28 119.1(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 119.3(2) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
N2 C32 C33 127.94(17) . . ?
N2 C32 P2 99.93(13) . . ?
C33 C32 P2 131.82(15) . . ?
C38 C33 C34 118.99(19) . . ?
C38 C33 C32 120.34(19) . . ?
C34 C33 C32 120.63(19) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.2(2) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C50 C39 C46 118.89(19) . . ?
C50 C39 P2 120.91(16) . . ?
C46 C39 P2 119.71(16) . . ?
C41 C40 C45 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C45 C40 H40 119.9 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C40 119.3(2) . . ?
C44 C45 P2 119.23(16) . . ?
C40 C45 P2 121.45(17) . . ?
C47 C46 C39 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C39 C46 H46 119.9 . . ?
C48 C47 C46 120.3(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C39 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C39 C50 H50 119.8 . . ?

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
C7 N1 C1 C2 64.4(3) . . . . ?
Ru1 N1 C1 C2 -121.70(19) . . . . ?
C7 N1 C1 C6 -120.4(2) . . . . ?
Ru1 N1 C1 C6 53.5(2) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
N1 C1 C2 C3 175.7(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
N1 C1 C6 C5 -176.57(18) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C1 N1 C7 C8 8.5(3) . . . . ?
Ru1 N1 C7 C8 -166.76(17) . . . . ?
C1 N1 C7 P1 -178.19(14) . . . . ?
Ru1 N1 C7 P1 6.56(12) . . . . ?
C20 P1 C7 N1 117.18(13) . . . . ?
C14 P1 C7 N1 -130.44(13) . . . . ?
Ru1 P1 C7 N1 -6.10(12) . . . . ?
C20 P1 C7 C8 -69.75(19) . . . . ?
C14 P1 C7 C8 42.6(2) . . . . ?
Ru1 P1 C7 C8 166.96(18) . . . . ?
N1 C7 C8 C13 60.0(3) . . . . ?
P1 C7 C8 C13 -111.4(2) . . . . ?
N1 C7 C8 C9 -124.9(2) . . . . ?
P1 C7 C8 C9 63.7(3) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C7 C8 C9 C10 -175.7(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
C7 C8 C13 C12 174.9(2) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C20 P1 C14 C19 -113.07(16) . . . . ?
C7 P1 C14 C19 134.69(16) . . . . ?
Ru1 P1 C14 C19 37.04(18) . . . . ?
C20 P1 C14 C15 67.63(19) . . . . ?
C7 P1 C14 C15 -44.62(19) . . . . ?
Ru1 P1 C14 C15 -142.26(15) . . . . ?
C19 C14 C15 C16 -1.6(3) . . . . ?
P1 C14 C15 C16 177.66(17) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
P1 C14 C19 C18 -179.79(17) . . . . ?
C17 C18 C19 C14 2.1(3) . . . . ?
C14 P1 C20 C21 31.83(19) . . . . ?
C7 P1 C20 C21 147.14(16) . . . . ?
Ru1 P1 C20 C21 -118.49(15) . . . . ?
C14 P1 C20 C25 -156.01(15) . . . . ?
C7 P1 C20 C25 -40.70(17) . . . . ?
Ru1 P1 C20 C25 53.67(18) . . . . ?
C25 C20 C21 C22 -2.2(3) . . . . ?
P1 C20 C21 C22 169.96(17) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C25 -2.3(3) . . . . ?
C23 C24 C25 C20 1.3(3) . . . . ?
C21 C20 C25 C24 1.0(3) . . . . ?
P1 C20 C25 C24 -171.39(16) . . . . ?
C32 N2 C26 C27 -123.0(2) . . . . ?
Ru1 N2 C26 C27 61.0(2) . . . . ?
C32 N2 C26 C31 60.9(3) . . . . ?
Ru1 N2 C26 C31 -115.07(18) . . . . ?
C31 C26 C27 C28 -0.7(3) . . . . ?
N2 C26 C27 C28 -176.78(18) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C29 C30 C31 C26 -0.5(3) . . . . ?
C27 C26 C31 C30 0.6(3) . . . . ?
N2 C26 C31 C30 176.61(18) . . . . ?
C26 N2 C32 C33 4.2(3) . . . . ?
Ru1 N2 C32 C33 -179.10(17) . . . . ?
C26 N2 C32 P2 178.37(15) . . . . ?
Ru1 N2 C32 P2 -4.91(13) . . . . ?
C45 P2 C32 N2 -118.96(13) . . . . ?
C39 P2 C32 N2 129.97(13) . . . . ?
Ru1 P2 C32 N2 4.47(12) . . . . ?
C45 P2 C32 C33 54.9(2) . . . . ?
C39 P2 C32 C33 -56.2(2) . . . . ?
Ru1 P2 C32 C33 178.32(19) . . . . ?
N2 C32 C33 C38 -142.3(2) . . . . ?
P2 C32 C33 C38 45.3(3) . . . . ?
N2 C32 C33 C34 39.9(3) . . . . ?
P2 C32 C33 C34 -132.4(2) . . . . ?
C38 C33 C34 C35 -0.1(3) . . . . ?
C32 C33 C34 C35 177.6(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C34 C33 C38 C37 -1.0(4) . . . . ?
C32 C33 C38 C37 -178.8(2) . . . . ?
C36 C37 C38 C33 1.8(4) . . . . ?
C45 P2 C39 C50 -155.45(17) . . . . ?
C32 P2 C39 C50 -42.50(19) . . . . ?
Ru1 P2 C39 C50 56.45(19) . . . . ?
C45 P2 C39 C46 32.69(18) . . . . ?
C32 P2 C39 C46 145.65(15) . . . . ?
Ru1 P2 C39 C46 -115.40(15) . . . . ?
C45 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 0.2(4) . . . . ?
C41 C42 C43 C44 -1.1(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C44 C45 C40 -0.5(3) . . . . ?
C43 C44 C45 P2 178.94(17) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
C41 C40 C45 P2 -179.87(18) . . . . ?
C39 P2 C45 C44 -110.99(17) . . . . ?
C32 P2 C45 C44 132.30(16) . . . . ?
Ru1 P2 C45 C44 37.66(19) . . . . ?
C39 P2 C45 C40 68.45(19) . . . . ?
C32 P2 C45 C40 -48.3(2) . . . . ?
Ru1 P2 C45 C40 -142.90(15) . . . . ?
C50 C39 C46 C47 -0.6(3) . . . . ?
P2 C39 C46 C47 171.42(17) . . . . ?
C39 C46 C47 C48 0.7(3) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
C47 C48 C49 C50 -1.2(4) . . . . ?
C48 C49 C50 C39 1.3(4) . . . . ?
C46 C39 C50 C49 -0.4(3) . . . . ?
P2 C39 C50 C49 -172.32(18) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_pj52-sq
_database_code_depnum_ccdc_archive 'CCDC 1857478'
loop_
_audit_author_name
_audit_author_address
'Gabriele Schatte'
;Queen's University
Canada
;
_audit_update_record             
;
2018-07-23 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
# Rh2Cl2[Ph2PC(Ph)=NPh]2CO 

# TITLE AND AUTHOR LIST

_audit_creation_method           'manual editing of SHELXL-2014 template'


# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H40 Cl2 N2 O P2 Rh2'
_chemical_formula_sum            'C51 H40 Cl2 N2 O P2 Rh2'
_chemical_formula_weight         1035.51

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# Crystal Data

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

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

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

_cell_length_a                   19.2924(4)
_cell_length_b                   18.3550(4)
_cell_length_c                   16.0363(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.5930(10)
_cell_angle_gamma                90
_cell_volume                     5542.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7543
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.29
_exptl_crystal_description       needle-like
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS v2016/2 (Apex3, Bruker AXS)'
_exptl_special_details           
;The value for wR₂(int) was 0.0627 before and 0.0444
 after correction. 
 The ratio of minimum to maximum transmission is 0.8679.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker AXS K780, fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizontal mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD (Bruker AXS)'
_diffrn_detector                 'Bruker Smart Apex2 CCD detector'
_diffrn_measurement_method       'CCD rotation images,φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35084
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5884
_reflns_number_gt                4384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;APEX2 software package v2013.3-0 (Bruker AXS)
;
_computing_cell_refinement       
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10.
;
_computing_data_reduction        
;Saint V8.38A and SADABS V2016/2 (Apex3 v2017.3-0; Bruker AXS).
 Ref. for SADABS: Krause, L.; Herbst-Irmer, R.; Sheldrick G.M.; 
 Stalke D., J. Appl. Cryst., 48 (2015), 3-10. 
;
_computing_structure_solution    
; SHELXT-2014 (Sheldrick, 2014). G. M. Sheldrick, Acta Cryst. 2015, A71,
  3-8.
;
_computing_structure_refinement  
; SHELXL-2014/7 (Sheldrick, 2014).G. M. Sheldrick, Acta Cryst. 2008,
  A64, 112--122.
;
_computing_molecular_graphics    
;XP (SHELXTL-NT v6.14, Bruker AXS)
;

# REFINEMENT DATA

_refine_special_details          
;
Approximately 27% of the unit cell (1478 Å³) comprises a region of 
disordered solvent molecules and their atoms could not be modeled as
discrete atomic sites. Attempts to refine the peaks of the residual
electron density as Et₂O solvent molecules were unsuccessful.
The program PLATON/SQUEEZE was used to calculate the contribution from
the solvent region to the diffraction. The data were corrected for the 
disordered electron density using the SQUEEZE routine as implemented 
in PLATON leading to set of solvent-free diffraction intensities. A
total electron count of 98 electrons was found in the total solvent 
accessible void volume within the unit cell.
The expected molar volume for a MeOH molecule is 104.8 Å³ (electron
count: 42 e⁻). This means that there should be 5.5 molecule2 of Et₂O
(total of 231 electrons) located in each of the voids of 739 Å3. In
total there should be 11 molecules of Et₂O within the unit cell. 
The modified data improved the R-factors (before SQUEEZE: R₁ 
= 0.0872, wR₂ = 0.2905; largest peak and hole, 4.801 and
-1.101 e-/Å³; after SQUEEZE: R₁ = 0.0366, wR₂ 
= 0.0926; largest peak and hole, 1.021 and -1.014 e-/Å³). 
Derived values (formula weight, density, absorption coefficient) do
not contain the contributions of the disordered solvent.
The carbon atoms (labelled as C1, C2, C3, C4, C5, C6, C1A, C2A, C3A, C4A,
C5A, C6A) in one of the phenyl rings were disordered over two sites. The 
rigid body restraint RIGU was used in the refinement of these atoms. 
Their site occupancy factors were refined to 0.56(3) and 0.44(3), 
respectively.
Hydrogen atoms of the phenyl-CH- groups were included at 
geometrically idealized positions C-H bond distances: 0.95 Å) and were
not refined.The isotropic thermal parameters of these hydrogen atoms
were fixed at 1.2 times (CH-phenyl groups) that of the preceding carbon
atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+1.8389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5884
_refine_ls_number_parameters     321
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETER

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
Rh1 Rh 0.46528(2) 0.37206(2) 0.17045(2) 0.02771(9) Uani 1 1 d . . . . .
Cl1 Cl 0.40296(5) 0.41840(6) 0.03878(6) 0.0626(3) Uani 1 1 d . . . . .
P1 P 0.37194(4) 0.39934(5) 0.22399(5) 0.02912(18) Uani 1 1 d . . . . .
O1 O 0.5000 0.2292(2) 0.2500 0.0599(10) Uani 1 2 d S T P . .
N1 N 0.55770(13) 0.35583(13) 0.12060(15) 0.0300(6) Uani 1 1 d . . . . .
C1 C 0.5484(16) 0.3354(11) 0.0344(16) 0.032(2) Uani 0.56(3) 1 d . U P A 1
C2 C 0.5342(12) 0.2623(11) 0.0148(11) 0.039(3) Uani 0.56(3) 1 d . U P A 1
H2 H 0.5288 0.2292 0.0584 0.047 Uiso 0.56(3) 1 calc R U P A 1
C3 C 0.5277(7) 0.2371(9) -0.0701(11) 0.049(3) Uani 0.56(3) 1 d . U P A 1
H3 H 0.5167 0.1878 -0.0853 0.059 Uiso 0.56(3) 1 calc R U P A 1
C4 C 0.5382(6) 0.2873(13) -0.1284(9) 0.052(3) Uani 0.56(3) 1 d . U P A 1
H4 H 0.5368 0.2710 -0.1850 0.063 Uiso 0.56(3) 1 calc R U P A 1
C5 C 0.5504(8) 0.3588(12) -0.1111(8) 0.054(3) Uani 0.56(3) 1 d . U P A 1
H5 H 0.5553 0.3912 -0.1557 0.064 Uiso 0.56(3) 1 calc R U P A 1
C6 C 0.5558(11) 0.3850(9) -0.0307(11) 0.041(3) Uani 0.56(3) 1 d . U P A 1
H6 H 0.5643 0.4353 -0.0184 0.049 Uiso 0.56(3) 1 calc R U P A 1
C1A C 0.549(2) 0.3203(15) 0.035(2) 0.032(2) Uani 0.44(3) 1 d . U P A 2
C2A C 0.5314(15) 0.2475(14) 0.0310(15) 0.039(3) Uani 0.44(3) 1 d . U P A 2
H2A H 0.5253 0.2214 0.0800 0.046 Uiso 0.44(3) 1 calc R U P A 2
C3A C 0.5234(9) 0.2146(13) -0.0468(12) 0.047(4) Uani 0.44(3) 1 d . U P A 2
H3A H 0.5136 0.1638 -0.0520 0.057 Uiso 0.44(3) 1 calc R U P A 2
C4A C 0.5297(8) 0.2559(14) -0.1213(10) 0.042(4) Uani 0.44(3) 1 d . U P A 2
H4A H 0.5233 0.2322 -0.1751 0.050 Uiso 0.44(3) 1 calc R U P A 2
C5A C 0.5450(9) 0.3294(13) -0.1151(10) 0.046(4) Uani 0.44(3) 1 d . U P A 2
H5A H 0.5486 0.3573 -0.1639 0.055 Uiso 0.44(3) 1 calc R U P A 2
C6A C 0.5550(12) 0.3612(12) -0.0335(15) 0.039(3) Uani 0.44(3) 1 d . U P A 2
H6A H 0.5662 0.4115 -0.0264 0.047 Uiso 0.44(3) 1 calc R U P A 2
C7 C 0.38009(16) 0.37398(15) 0.33794(18) 0.0301(6) Uani 1 1 d . . . . .
C8 C 0.31524(15) 0.37073(17) 0.37409(18) 0.0314(7) Uani 1 1 d . . . . .
C9 C 0.28059(17) 0.30433(19) 0.3774(2) 0.0425(8) Uani 1 1 d . . . . .
H9 H 0.2994 0.2609 0.3589 0.051 Uiso 1 1 calc R U . . .
C10 C 0.21884(19) 0.3022(2) 0.4076(2) 0.0511(9) Uani 1 1 d . . . . .
H10 H 0.1952 0.2571 0.4100 0.061 Uiso 1 1 calc R U . . .
C11 C 0.19116(18) 0.3652(2) 0.4345(2) 0.0522(10) Uani 1 1 d . . . . .
H11 H 0.1485 0.3635 0.4548 0.063 Uiso 1 1 calc R U . . .
C12 C 0.22517(18) 0.4297(2) 0.4317(2) 0.0491(9) Uani 1 1 d . . . . .
H12 H 0.2060 0.4729 0.4505 0.059 Uiso 1 1 calc R U . . .
C13 C 0.28730(17) 0.43372(18) 0.4020(2) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.3107 0.4791 0.4008 0.048 Uiso 1 1 calc R U . . .
C14 C 0.28932(16) 0.35405(18) 0.17479(19) 0.0357(7) Uani 1 1 d . . . . .
C15 C 0.29386(18) 0.28820(19) 0.1341(2) 0.0429(8) Uani 1 1 d . . . . .
H15 H 0.3392 0.2695 0.1311 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2332(2) 0.2490(2) 0.0974(2) 0.0526(10) Uani 1 1 d . . . . .
H16 H 0.2368 0.2033 0.0707 0.063 Uiso 1 1 calc R U . . .
C17 C 0.1678(2) 0.2776(3) 0.1006(2) 0.0596(11) Uani 1 1 d . . . . .
H17 H 0.1259 0.2523 0.0738 0.072 Uiso 1 1 calc R U . . .
C18 C 0.16233(19) 0.3416(3) 0.1415(3) 0.0625(11) Uani 1 1 d . . . . .
H18 H 0.1167 0.3595 0.1443 0.075 Uiso 1 1 calc R U . . .
C19 C 0.22224(17) 0.3810(2) 0.1791(2) 0.0518(10) Uani 1 1 d . . . . .
H19 H 0.2179 0.4257 0.2074 0.062 Uiso 1 1 calc R U . . .
C20 C 0.35318(16) 0.49585(17) 0.22755(19) 0.0344(7) Uani 1 1 d . . . . .
C21 C 0.30634(19) 0.53042(19) 0.1600(2) 0.0445(8) Uani 1 1 d . . . . .
H21 H 0.2844 0.5034 0.1108 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2923(2) 0.6037(2) 0.1653(2) 0.0540(10) Uani 1 1 d . . . . .
H22 H 0.2606 0.6270 0.1194 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3237(2) 0.64365(19) 0.2364(2) 0.0495(9) Uani 1 1 d . . . . .
H23 H 0.3125 0.6938 0.2401 0.059 Uiso 1 1 calc R U . . .
C24 C 0.37105(18) 0.61101(18) 0.3018(2) 0.0424(8) Uani 1 1 d . . . . .
H24 H 0.3934 0.6388 0.3502 0.051 Uiso 1 1 calc R U . . .
C25 C 0.38664(16) 0.53703(17) 0.2975(2) 0.0365(7) Uani 1 1 d . . . . .
H25 H 0.4202 0.5148 0.3425 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5000 0.2919(3) 0.2500 0.0440(12) Uani 1 2 d S T P . .


_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.
;

# MOLECULAR GEOMETRY

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
Rh1 C26 1.967(4) . ?
Rh1 N1 2.128(2) . ?
Rh1 P1 2.2147(8) . ?
Rh1 Cl1 2.3495(9) . ?
Rh1 Rh1 2.6104(4) 2_655 ?
P1 C20 1.811(3) . ?
P1 C14 1.818(3) . ?
P1 C7 1.859(3) . ?
O1 C26 1.150(6) . ?
N1 C7 1.283(4) 2_655 ?
N1 C1 1.41(2) . ?
N1 C1A 1.49(3) . ?
C1 C2 1.392(18) . ?
C1 C6 1.41(2) . ?
C2 C3 1.416(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C6A 1.36(3) . ?
C1A C2A 1.37(2) . ?
C2A C3A 1.36(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.442(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.380(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.41(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 N1 1.283(4) 2_655 ?
C7 C8 1.490(4) . ?
C8 C13 1.390(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.359(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 C19 1.401(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.389(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 Rh1 1.967(4) 2_655 ?

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
C26 Rh1 N1 86.80(7) . . ?
C26 Rh1 P1 96.22(3) . . ?
N1 Rh1 P1 174.86(7) . . ?
C26 Rh1 Cl1 152.72(11) . . ?
N1 Rh1 Cl1 91.12(7) . . ?
P1 Rh1 Cl1 88.09(3) . . ?
C26 Rh1 Rh1 48.44(11) . 2_655 ?
N1 Rh1 Rh1 94.23(6) . 2_655 ?
P1 Rh1 Rh1 84.75(2) . 2_655 ?
Cl1 Rh1 Rh1 158.66(3) . 2_655 ?
C20 P1 C14 107.36(15) . . ?
C20 P1 C7 100.87(13) . . ?
C14 P1 C7 100.97(14) . . ?
C20 P1 Rh1 114.72(10) . . ?
C14 P1 Rh1 116.00(11) . . ?
C7 P1 Rh1 115.02(10) . . ?
C7 N1 C1 118.9(12) 2_655 . ?
C7 N1 C1A 119.9(15) 2_655 . ?
C7 N1 Rh1 122.3(2) 2_655 . ?
C1 N1 Rh1 118.0(12) . . ?
C1A N1 Rh1 117.8(15) . . ?
C2 C1 N1 117.1(17) . . ?
C2 C1 C6 120.0(16) . . ?
N1 C1 C6 122.8(14) . . ?
C1 C2 C3 120.3(12) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.4(10) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C5 C4 C3 124.2(11) . . ?
C5 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
C4 C5 C6 120.8(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.3(12) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
C6A C1A C2A 124(2) . . ?
C6A C1A N1 119.3(19) . . ?
C2A C1A N1 117(2) . . ?
C3A C2A C1A 117.0(17) . . ?
C3A C2A H2A 121.5 . . ?
C1A C2A H2A 121.5 . . ?
C2A C3A C4A 120.7(13) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 120.7(12) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 117.2(13) . . ?
C4A C5A H5A 121.4 . . ?
C6A C5A H5A 121.4 . . ?
C1A C6A C5A 120.4(15) . . ?
C1A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
N1 C7 C8 123.9(3) 2_655 . ?
N1 C7 P1 116.3(2) 2_655 . ?
C8 C7 P1 119.6(2) . . ?
C13 C8 C9 119.4(3) . . ?
C13 C8 C7 120.6(3) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 P1 117.6(2) . . ?
C19 C14 P1 123.3(3) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C25 C20 C21 119.0(3) . . ?
C25 C20 P1 119.8(2) . . ?
C21 C20 P1 121.2(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.1(3) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O1 C26 Rh1 138.43(11) . . ?
O1 C26 Rh1 138.44(11) . 2_655 ?
Rh1 C26 Rh1 83.1(2) . 2_655 ?

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
C7 N1 C1 C2 109.8(17) 2_655 . . . ?
Rh1 N1 C1 C2 -80.2(19) . . . . ?
C7 N1 C1 C6 -68(2) 2_655 . . . ?
Rh1 N1 C1 C6 102(2) . . . . ?
N1 C1 C2 C3 -177(2) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -3.5(18) . . . . ?
C3 C4 C5 C6 2.6(19) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
N1 C1 C6 C5 176(2) . . . . ?
C7 N1 C1A C6A -74(3) 2_655 . . . ?
Rh1 N1 C1A C6A 107(2) . . . . ?
C7 N1 C1A C2A 108(2) 2_655 . . . ?
Rh1 N1 C1A C2A -70(2) . . . . ?
C6A C1A C2A C3A 3(4) . . . . ?
N1 C1A C2A C3A -180(3) . . . . ?
C1A C2A C3A C4A -3(3) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C2A C1A C6A C5A -1(4) . . . . ?
N1 C1A C6A C5A -178(2) . . . . ?
C4A C5A C6A C1A -1(3) . . . . ?
C20 P1 C7 N1 -111.7(2) . . . 2_655 ?
C14 P1 C7 N1 138.1(2) . . . 2_655 ?
Rh1 P1 C7 N1 12.4(3) . . . 2_655 ?
C20 P1 C7 C8 72.5(2) . . . . ?
C14 P1 C7 C8 -37.8(3) . . . . ?
Rh1 P1 C7 C8 -163.48(19) . . . . ?
N1 C7 C8 C13 102.1(4) 2_655 . . . ?
P1 C7 C8 C13 -82.4(3) . . . . ?
N1 C7 C8 C9 -80.2(4) 2_655 . . . ?
P1 C7 C8 C9 95.4(3) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C10 -177.3(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C7 C8 C13 C12 177.1(3) . . . . ?
C20 P1 C14 C15 154.5(2) . . . . ?
C7 P1 C14 C15 -100.3(3) . . . . ?
Rh1 P1 C14 C15 24.7(3) . . . . ?
C20 P1 C14 C19 -28.1(3) . . . . ?
C7 P1 C14 C19 77.1(3) . . . . ?
Rh1 P1 C14 C19 -157.9(2) . . . . ?
C19 C14 C15 C16 0.3(5) . . . . ?
P1 C14 C15 C16 177.8(3) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C18 -2.5(6) . . . . ?
C16 C17 C18 C19 1.9(6) . . . . ?
C17 C18 C19 C14 -0.2(6) . . . . ?
C15 C14 C19 C18 -0.9(5) . . . . ?
P1 C14 C19 C18 -178.3(3) . . . . ?
C14 P1 C20 C25 142.8(2) . . . . ?
C7 P1 C20 C25 37.5(3) . . . . ?
Rh1 P1 C20 C25 -86.7(2) . . . . ?
C14 P1 C20 C21 -38.5(3) . . . . ?
C7 P1 C20 C21 -143.7(3) . . . . ?
Rh1 P1 C20 C21 92.1(3) . . . . ?
C25 C20 C21 C22 -2.3(5) . . . . ?
P1 C20 C21 C22 178.9(3) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C21 C20 C25 C24 2.9(5) . . . . ?
P1 C20 C25 C24 -178.3(2) . . . . ?
C23 C24 C25 C20 -1.2(5) . . . . ?

_refine_diff_density_max         1.021
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.077


