# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_Ru2
_database_code_depnum_ccdc_archive 'CCDC 2086532'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H38 N4 O2 P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C50 H40 Cl2 N4 O2 P2 Ru S'
_chemical_formula_weight         994.83
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.1017(6)
_cell_length_b                   13.8083(7)
_cell_length_c                   27.2988(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.929(2)
_cell_angle_gamma                90
_cell_volume                     4463.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.165
_diffrn_reflns_theta_min         1.525
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9591
_reflns_number_total             10882
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+4.4989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.79166(2) 0.10671(2) 0.15987(2) 0.00991(4) Uani 1 1 d . . . . .
H H 0.7832(16) 0.2135(15) 0.1758(7) 0.021(5) Uiso 1 1 d . . . . .
S1 S 0.84307(4) -0.23067(3) 0.11213(2) 0.01884(9) Uani 1 1 d . . . . .
P1 P 0.98509(3) 0.12714(3) 0.19630(2) 0.01215(8) Uani 1 1 d . . . . .
P2 P 0.59430(3) 0.12486(3) 0.13339(2) 0.01160(8) Uani 1 1 d . . . . .
O1 O 0.77604(11) -0.19431(9) 0.19404(5) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.82543(10) 0.17863(9) 0.06022(4) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.76346(11) 0.05308(10) 0.22894(5) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.79796(11) -0.05269(10) 0.15151(5) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.83514(11) -0.05912(11) 0.07084(5) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.72319(12) -0.03437(11) 0.31641(5) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.74802(13) 0.10613(12) 0.26800(6) 0.0145(3) Uani 1 1 d . . . . .
H1 H 0.750486 0.174793 0.266277 0.017 Uiso 1 1 calc R U . . .
C2 C 0.72835(14) 0.06148(13) 0.31121(6) 0.0174(3) Uani 1 1 d . . . . .
H2 H 0.718114 0.101306 0.338301 0.021 Uiso 1 1 calc R U . . .
C3 C 0.73878(14) -0.08633(13) 0.27688(6) 0.0172(3) Uani 1 1 d . . . . .
H3 H 0.735801 -0.154955 0.278750 0.021 Uiso 1 1 calc R U . . .
C4 C 0.75902(13) -0.04454(12) 0.23351(6) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.77833(13) -0.10495(12) 0.19059(6) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.82244(13) -0.10337(12) 0.11159(6) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.86420(14) -0.12448(13) 0.03708(6) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.88469(15) -0.10010(16) -0.01008(7) 0.0240(4) Uani 1 1 d . . . . .
H8 H 0.877998 -0.035015 -0.021589 0.029 Uiso 1 1 calc R U . . .
C9 C 0.91490(16) -0.17310(17) -0.03948(7) 0.0298(5) Uani 1 1 d . . . . .
H9 H 0.927768 -0.157617 -0.071744 0.036 Uiso 1 1 calc R U . . .
C10 C 0.92694(17) -0.26891(17) -0.02291(7) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.948588 -0.317246 -0.043842 0.037 Uiso 1 1 calc R U . . .
C11 C 0.90770(16) -0.29427(15) 0.02365(7) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.916321 -0.359302 0.035161 0.032 Uiso 1 1 calc R U . . .
C12 C 0.87518(14) -0.22127(14) 0.05322(6) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.81348(13) 0.14925(12) 0.09827(6) 0.0143(3) Uani 1 1 d . . . . .
C14 C 1.08203(13) 0.02879(12) 0.18874(6) 0.0148(3) Uani 1 1 d . . . . .
C15 C 1.06335(14) -0.01395(13) 0.14154(7) 0.0182(3) Uani 1 1 d . . . . .
H15 H 1.005259 0.010341 0.115591 0.022 Uiso 1 1 calc R U . . .
C16 C 1.12861(15) -0.09164(14) 0.13192(7) 0.0230(4) Uani 1 1 d . . . . .
H16 H 1.114272 -0.120674 0.099680 0.028 Uiso 1 1 calc R U . . .
C17 C 1.21469(15) -0.12694(14) 0.16930(8) 0.0230(4) Uani 1 1 d . . . . .
H17 H 1.258823 -0.180555 0.162906 0.028 Uiso 1 1 calc R U . . .
C18 C 1.23575(14) -0.08352(14) 0.21591(7) 0.0214(4) Uani 1 1 d . . . . .
H18 H 1.295250 -0.107059 0.241442 0.026 Uiso 1 1 calc R U . . .
C19 C 1.17064(14) -0.00559(13) 0.22585(7) 0.0192(4) Uani 1 1 d . . . . .
H19 H 1.186519 0.024232 0.257896 0.023 Uiso 1 1 calc R U . . .
C20 C 1.00548(13) 0.14422(13) 0.26405(6) 0.0158(3) Uani 1 1 d . . . . .
C21 C 1.00985(14) 0.06419(15) 0.29595(7) 0.0211(4) Uani 1 1 d . . . . .
H21 H 1.011793 0.000598 0.282879 0.025 Uiso 1 1 calc R U . . .
C22 C 1.01136(16) 0.07714(17) 0.34653(7) 0.0279(4) Uani 1 1 d . . . . .
H22 H 1.016383 0.022556 0.368056 0.033 Uiso 1 1 calc R U . . .
C23 C 1.00554(16) 0.16972(17) 0.36570(7) 0.0308(5) Uani 1 1 d . . . . .
H23 H 1.005088 0.178271 0.400192 0.037 Uiso 1 1 calc R U . . .
C24 C 1.00039(16) 0.24961(16) 0.33463(7) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.996569 0.312917 0.347809 0.033 Uiso 1 1 calc R U . . .
C25 C 1.00083(14) 0.23706(14) 0.28414(7) 0.0204(4) Uani 1 1 d . . . . .
H25 H 0.997943 0.292105 0.263038 0.024 Uiso 1 1 calc R U . . .
C26 C 1.05395(14) 0.23359(12) 0.17521(6) 0.0143(3) Uani 1 1 d . . . . .
C27 C 1.16989(14) 0.23329(13) 0.17603(6) 0.0182(3) Uani 1 1 d . . . . .
H27 H 1.214012 0.178011 0.188017 0.022 Uiso 1 1 calc R U . . .
C28 C 1.22082(15) 0.31370(14) 0.15935(7) 0.0222(4) Uani 1 1 d . . . . .
H28 H 1.299443 0.312632 0.159647 0.027 Uiso 1 1 calc R U . . .
C29 C 1.15782(16) 0.39542(14) 0.14229(6) 0.0221(4) Uani 1 1 d . . . . .
H29 H 1.193222 0.450025 0.130965 0.026 Uiso 1 1 calc R U . . .
C30 C 1.04302(16) 0.39717(13) 0.14183(6) 0.0203(4) Uani 1 1 d . . . . .
H30 H 0.999768 0.453315 0.130615 0.024 Uiso 1 1 calc R U . . .
C31 C 0.99123(14) 0.31621(13) 0.15787(6) 0.0169(3) Uani 1 1 d . . . . .
H31 H 0.912349 0.317284 0.156996 0.020 Uiso 1 1 calc R U . . .
C32 C 0.54492(14) 0.23298(12) 0.09578(6) 0.0144(3) Uani 1 1 d . . . . .
C33 C 0.61682(14) 0.31037(13) 0.09216(6) 0.0178(3) Uani 1 1 d . . . . .
H33 H 0.694168 0.306546 0.108287 0.021 Uiso 1 1 calc R U . . .
C34 C 0.57658(16) 0.39318(14) 0.06519(7) 0.0229(4) Uani 1 1 d . . . . .
H34 H 0.626525 0.445240 0.062824 0.028 Uiso 1 1 calc R U . . .
C35 C 0.46385(17) 0.39970(14) 0.04183(7) 0.0253(4) Uani 1 1 d . . . . .
H35 H 0.436391 0.456043 0.023284 0.030 Uiso 1 1 calc R U . . .
C36 C 0.39112(16) 0.32369(15) 0.04560(7) 0.0250(4) Uani 1 1 d . . . . .
H36 H 0.313606 0.328404 0.029840 0.030 Uiso 1 1 calc R U . . .
C37 C 0.43085(15) 0.24089(14) 0.07221(7) 0.0199(4) Uani 1 1 d . . . . .
H37 H 0.380412 0.189162 0.074496 0.024 Uiso 1 1 calc R U . . .
C38 C 0.52529(13) 0.14123(13) 0.18643(6) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.51694(14) 0.23417(14) 0.20586(6) 0.0193(4) Uani 1 1 d . . . . .
H39 H 0.538674 0.288818 0.188932 0.023 Uiso 1 1 calc R U . . .
C40 C 0.47720(15) 0.24731(16) 0.24964(7) 0.0258(4) Uani 1 1 d . . . . .
H40 H 0.471822 0.310668 0.262511 0.031 Uiso 1 1 calc R U . . .
C41 C 0.44544(15) 0.16793(17) 0.27449(7) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.418060 0.176782 0.304387 0.033 Uiso 1 1 calc R U . . .
C42 C 0.45360(15) 0.07577(16) 0.25577(7) 0.0250(4) Uani 1 1 d . . . . .
H42 H 0.432020 0.021519 0.273035 0.030 Uiso 1 1 calc R U . . .
C43 C 0.49309(14) 0.06158(14) 0.21189(6) 0.0197(4) Uani 1 1 d . . . . .
H43 H 0.498155 -0.002024 0.199270 0.024 Uiso 1 1 calc R U . . .
C44 C 0.51722(14) 0.02556(12) 0.09671(6) 0.0149(3) Uani 1 1 d . . . . .
C45 C 0.57696(14) -0.02429(13) 0.06624(6) 0.0158(3) Uani 1 1 d . . . . .
H45 H 0.652340 -0.005695 0.065828 0.019 Uiso 1 1 calc R U . . .
C46 C 0.52804(16) -0.10092(13) 0.03639(6) 0.0203(4) Uani 1 1 d . . . . .
H46 H 0.570645 -0.135483 0.016543 0.024 Uiso 1 1 calc R U . . .
C47 C 0.41763(16) -0.12662(14) 0.03564(7) 0.0233(4) Uani 1 1 d . . . . .
H47 H 0.383735 -0.178527 0.015052 0.028 Uiso 1 1 calc R U . . .
C48 C 0.35616(15) -0.07642(14) 0.06507(7) 0.0236(4) Uani 1 1 d . . . . .
H48 H 0.279709 -0.093569 0.064079 0.028 Uiso 1 1 calc R U . . .
C49 C 0.40532(14) -0.00114(14) 0.09605(7) 0.0197(4) Uani 1 1 d . . . . .
H49 H 0.363117 0.031887 0.116609 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82709(6) 0.45755(5) -0.00386(3) 0.05953(19) Uani 1 1 d . . . . .
Cl2 Cl 0.81714(6) 0.34382(5) -0.09404(3) 0.05698(19) Uani 1 1 d . . . . .
C50 C 0.7924(2) 0.34429(18) -0.03299(11) 0.0495(7) Uani 1 1 d . . . . .
H50A H 0.838314 0.293009 -0.013092 0.059 Uiso 1 1 calc R U . . .
H50B H 0.711839 0.329851 -0.034040 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 H 1.55(2) . ?
Ru1 P1 2.3635(4) . ?
Ru1 P2 2.3613(4) . ?
Ru1 N1 2.1179(13) . ?
Ru1 N2 2.2158(14) . ?
Ru1 C13 1.8511(17) . ?
S1 C6 1.7752(17) . ?
S1 C12 1.7356(18) . ?
P1 C14 1.8339(17) . ?
P1 C20 1.8299(17) . ?
P1 C26 1.8397(17) . ?
P2 C32 1.8403(17) . ?
P2 C38 1.8289(17) . ?
P2 C44 1.8349(17) . ?
O1 C5 1.238(2) . ?
O2 C13 1.152(2) . ?
N1 C1 1.338(2) . ?
N1 C4 1.356(2) . ?
N2 C5 1.349(2) . ?
N2 C6 1.378(2) . ?
N3 C6 1.306(2) . ?
N3 C7 1.386(2) . ?
N4 C2 1.334(2) . ?
N4 C3 1.341(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 C5 1.495(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(3) . ?
C14 C15 1.393(2) . ?
C14 C19 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(3) . ?
C20 C25 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 C31 1.398(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(2) . ?
C32 C37 1.401(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(3) . ?
C38 C43 1.399(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(2) . ?
C44 C49 1.400(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(3) . ?
C49 H49 0.9500 . ?
Cl1 C50 1.765(3) . ?
Cl2 C50 1.753(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 H 83.4(7) . . ?
P2 Ru1 H 82.2(7) . . ?
P2 Ru1 P1 165.307(16) . . ?
N1 Ru1 H 92.9(7) . . ?
N1 Ru1 P1 89.71(4) . . ?
N1 Ru1 P2 88.32(4) . . ?
N1 Ru1 N2 76.09(5) . . ?
N2 Ru1 H 169.0(7) . . ?
N2 Ru1 P1 96.30(4) . . ?
N2 Ru1 P2 97.36(4) . . ?
C13 Ru1 H 89.0(7) . . ?
C13 Ru1 P1 91.69(5) . . ?
C13 Ru1 P2 90.77(5) . . ?
C13 Ru1 N1 177.72(6) . . ?
C13 Ru1 N2 101.96(6) . . ?
C12 S1 C6 88.64(8) . . ?
C14 P1 Ru1 117.73(5) . . ?
C14 P1 C26 102.40(7) . . ?
C20 P1 Ru1 110.82(5) . . ?
C20 P1 C14 104.68(8) . . ?
C20 P1 C26 103.77(8) . . ?
C26 P1 Ru1 115.91(5) . . ?
C32 P2 Ru1 116.63(6) . . ?
C38 P2 Ru1 111.67(5) . . ?
C38 P2 C32 101.11(8) . . ?
C38 P2 C44 105.10(8) . . ?
C44 P2 Ru1 117.11(6) . . ?
C44 P2 C32 103.41(7) . . ?
C1 N1 Ru1 126.34(11) . . ?
C1 N1 C4 117.14(14) . . ?
C4 N1 Ru1 116.51(10) . . ?
C5 N2 Ru1 115.75(10) . . ?
C5 N2 C6 117.11(14) . . ?
C6 N2 Ru1 127.12(11) . . ?
C6 N3 C7 110.64(15) . . ?
C2 N4 C3 115.33(15) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.55(16) . . ?
C2 C1 H1 119.7 . . ?
N4 C2 C1 123.27(16) . . ?
N4 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N4 C3 H3 118.5 . . ?
N4 C3 C4 122.99(16) . . ?
C4 C3 H3 118.5 . . ?
N1 C4 C3 120.71(15) . . ?
N1 C4 C5 117.84(14) . . ?
C3 C4 C5 121.45(15) . . ?
O1 C5 N2 127.11(15) . . ?
O1 C5 C4 119.13(15) . . ?
N2 C5 C4 113.75(14) . . ?
N2 C6 S1 123.31(12) . . ?
N3 C6 S1 115.42(12) . . ?
N3 C6 N2 121.24(15) . . ?
N3 C7 C8 124.87(17) . . ?
N3 C7 C12 115.55(15) . . ?
C8 C7 C12 119.57(16) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.42(19) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.65(18) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.75(18) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(2) . . ?
C12 C11 H11 121.0 . . ?
C7 C12 S1 109.70(13) . . ?
C11 C12 S1 128.67(16) . . ?
C11 C12 C7 121.63(17) . . ?
O2 C13 Ru1 177.70(15) . . ?
C15 C14 P1 115.64(12) . . ?
C15 C14 C19 118.71(16) . . ?
C19 C14 P1 125.65(13) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.81(16) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.15(18) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.50(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.69(17) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.09(17) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P1 120.43(14) . . ?
C25 C20 P1 120.40(13) . . ?
C25 C20 C21 118.56(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.50(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.14(19) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.11(18) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.74(18) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P1 120.69(13) . . ?
C31 C26 P1 120.58(12) . . ?
C31 C26 C27 118.72(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(17) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.60(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.82(17) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.81(17) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.83(16) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P2 121.72(12) . . ?
C33 C32 C37 118.52(16) . . ?
C37 C32 P2 119.66(13) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.78(16) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.05(18) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.77(17) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.41(17) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.46(17) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 119.58(13) . . ?
C43 C38 P2 121.06(14) . . ?
C43 C38 C39 118.89(16) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.69(18) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.91(19) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.95(17) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.74(18) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.82(18) . . ?
C42 C43 H43 120.1 . . ?
C45 C44 P2 115.31(12) . . ?
C45 C44 C49 118.85(16) . . ?
C49 C44 P2 125.82(13) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.04(16) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.89(17) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.78(17) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.75(17) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.66(17) . . ?
C48 C49 H49 120.2 . . ?
Cl1 C50 H50A 109.4 . . ?
Cl1 C50 H50B 109.4 . . ?
Cl2 C50 Cl1 111.11(14) . . ?
Cl2 C50 H50A 109.4 . . ?
Cl2 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?

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
Ru1 P1 C14 C15 41.42(14) . . . . ?
Ru1 P1 C14 C19 -138.45(13) . . . . ?
Ru1 P1 C20 C21 82.46(14) . . . . ?
Ru1 P1 C20 C25 -88.42(14) . . . . ?
Ru1 P1 C26 C27 -152.55(12) . . . . ?
Ru1 P1 C26 C31 27.19(15) . . . . ?
Ru1 P2 C32 C33 -13.59(16) . . . . ?
Ru1 P2 C32 C37 169.97(11) . . . . ?
Ru1 P2 C38 C39 86.21(13) . . . . ?
Ru1 P2 C38 C43 -85.82(14) . . . . ?
Ru1 P2 C44 C45 -32.08(14) . . . . ?
Ru1 P2 C44 C49 149.79(13) . . . . ?
Ru1 N1 C1 C2 178.95(11) . . . . ?
Ru1 N1 C4 C3 -178.75(12) . . . . ?
Ru1 N1 C4 C5 2.13(18) . . . . ?
Ru1 N2 C5 O1 178.97(14) . . . . ?
Ru1 N2 C5 C4 -1.71(17) . . . . ?
Ru1 N2 C6 S1 171.58(8) . . . . ?
Ru1 N2 C6 N3 -6.5(2) . . . . ?
P1 C14 C15 C16 -177.47(14) . . . . ?
P1 C14 C19 C18 177.50(13) . . . . ?
P1 C20 C21 C22 -172.06(13) . . . . ?
P1 C20 C25 C24 170.95(14) . . . . ?
P1 C26 C27 C28 179.11(13) . . . . ?
P1 C26 C31 C30 -179.99(13) . . . . ?
P2 C32 C33 C34 -177.31(14) . . . . ?
P2 C32 C37 C36 177.09(14) . . . . ?
P2 C38 C39 C40 -172.31(13) . . . . ?
P2 C38 C43 C42 172.08(13) . . . . ?
P2 C44 C45 C46 -179.77(13) . . . . ?
P2 C44 C49 C48 177.95(14) . . . . ?
N1 C1 C2 N4 -0.3(3) . . . . ?
N1 C4 C5 O1 179.16(15) . . . . ?
N1 C4 C5 N2 -0.2(2) . . . . ?
N3 C7 C8 C9 178.91(16) . . . . ?
N3 C7 C12 S1 2.08(19) . . . . ?
N3 C7 C12 C11 -177.88(16) . . . . ?
N4 C3 C4 N1 -0.3(3) . . . . ?
N4 C3 C4 C5 178.74(15) . . . . ?
C1 N1 C4 C3 0.3(2) . . . . ?
C1 N1 C4 C5 -178.83(13) . . . . ?
C2 N4 C3 C4 0.1(2) . . . . ?
C3 N4 C2 C1 0.2(2) . . . . ?
C3 C4 C5 O1 0.1(2) . . . . ?
C3 C4 C5 N2 -179.33(15) . . . . ?
C4 N1 C1 C2 0.0(2) . . . . ?
C5 N2 C6 S1 -6.6(2) . . . . ?
C5 N2 C6 N3 175.38(15) . . . . ?
C6 S1 C12 C7 -2.02(13) . . . . ?
C6 S1 C12 C11 177.94(18) . . . . ?
C6 N2 C5 O1 -2.7(2) . . . . ?
C6 N2 C5 C4 176.67(13) . . . . ?
C6 N3 C7 C8 -179.50(16) . . . . ?
C6 N3 C7 C12 -0.8(2) . . . . ?
C7 N3 C6 S1 -0.87(18) . . . . ?
C7 N3 C6 N2 177.31(14) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C7 C12 S1 -179.15(13) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 S1 178.81(15) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C12 S1 C6 N2 -176.40(14) . . . . ?
C12 S1 C6 N3 1.74(13) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C14 P1 C20 C21 -45.44(15) . . . . ?
C14 P1 C20 C25 143.69(14) . . . . ?
C14 P1 C26 C27 -23.02(15) . . . . ?
C14 P1 C26 C31 156.72(13) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C14 C19 C18 -2.4(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
C19 C14 C15 C16 2.4(3) . . . . ?
C20 P1 C14 C15 164.99(13) . . . . ?
C20 P1 C14 C19 -14.89(17) . . . . ?
C20 P1 C26 C27 85.71(14) . . . . ?
C20 P1 C26 C31 -94.55(14) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C21 C20 C25 C24 -0.1(2) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C20 0.5(3) . . . . ?
C25 C20 C21 C22 -1.0(2) . . . . ?
C26 P1 C14 C15 -86.97(14) . . . . ?
C26 P1 C14 C19 93.15(16) . . . . ?
C26 P1 C20 C21 -152.47(13) . . . . ?
C26 P1 C20 C25 36.66(15) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C26 C31 C30 -0.2(2) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C26 1.0(3) . . . . ?
C31 C26 C27 C28 -0.6(2) . . . . ?
C32 P2 C38 C39 -38.50(15) . . . . ?
C32 P2 C38 C43 149.46(14) . . . . ?
C32 P2 C44 C45 97.68(13) . . . . ?
C32 P2 C44 C49 -80.45(16) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C37 C32 C33 C34 -0.8(3) . . . . ?
C38 P2 C32 C33 107.70(14) . . . . ?
C38 P2 C32 C37 -68.73(15) . . . . ?
C38 P2 C44 C45 -156.68(12) . . . . ?
C38 P2 C44 C49 25.19(17) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C38 C43 C42 0.0(2) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C43 C38 C39 C40 -0.1(2) . . . . ?
C44 P2 C32 C33 -143.65(14) . . . . ?
C44 P2 C32 C37 39.92(15) . . . . ?
C44 P2 C38 C39 -145.82(13) . . . . ?
C44 P2 C38 C43 42.14(15) . . . . ?
C44 C45 C46 C47 1.9(3) . . . . ?
C45 C44 C49 C48 -0.1(3) . . . . ?
C45 C46 C47 C48 -0.6(3) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C44 1.4(3) . . . . ?
C49 C44 C45 C46 -1.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ru5
_database_code_depnum_ccdc_archive 'CCDC 2086533'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H7 Cl2 N4 O3 Ru S, C2 H3 N'
_chemical_formula_sum            'C16 H10 Cl2 N5 O3 Ru S'
_chemical_formula_weight         524.32
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7777(7)
_cell_length_b                   10.4016(7)
_cell_length_c                   20.9559(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.071(3)
_cell_angle_gamma                90
_cell_volume                     1898.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30210
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.164
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4061
_reflns_number_total             4447
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+5.4791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.46473(3) 0.74839(2) 0.16696(2) 0.01335(8) Uani 1 1 d . . . . .
Cl1 Cl 0.30333(9) 0.92767(7) 0.13333(3) 0.01965(15) Uani 1 1 d . . . . .
Cl2 Cl 0.63543(9) 0.57089(7) 0.19088(3) 0.01941(15) Uani 1 1 d . . . . .
S1 S 0.30406(9) 0.59524(6) -0.04734(3) 0.01508(14) Uani 1 1 d . . . . .
O1 O 0.4900(3) 0.7883(2) -0.02924(9) 0.0188(4) Uani 1 1 d . . . . .
O2 O 0.5380(3) 0.8456(3) 0.30238(10) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.1842(3) 0.6207(2) 0.20950(10) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.6444(3) 0.8516(2) 0.13173(10) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.4423(3) 0.6965(2) 0.06674(10) 0.0135(5) Uani 1 1 d . . . . .
N3 N 0.2936(3) 0.5098(2) 0.06666(11) 0.0163(5) Uani 1 1 d . . . . .
N4 N 0.8361(3) 1.0147(2) 0.07169(12) 0.0216(5) Uani 1 1 d . . . . .
C1 C 0.7616(4) 0.9138(3) 0.16555(13) 0.0189(6) Uani 1 1 d . . . . .
H1 H 0.779665 0.903161 0.210881 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8567(4) 0.9936(3) 0.13500(14) 0.0222(6) Uani 1 1 d . . . . .
H2 H 0.940006 1.034820 0.160195 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7221(4) 0.9487(3) 0.03820(13) 0.0175(6) Uani 1 1 d . . . . .
H3 H 0.705155 0.958948 -0.007164 0.021 Uiso 1 1 calc R U . . .
C4 C 0.6277(3) 0.8659(3) 0.06741(12) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.5112(3) 0.7826(3) 0.02930(12) 0.0137(5) Uani 1 1 d . . . . .
C6 C 0.3534(3) 0.6056(3) 0.03554(12) 0.0132(5) Uani 1 1 d . . . . .
C7 C 0.1918(4) 0.4599(3) -0.03704(13) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.0987(4) 0.3918(3) -0.08429(14) 0.0190(6) Uani 1 1 d . . . . .
H8 H 0.092743 0.415270 -0.128332 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0151(4) 0.2884(3) -0.06479(15) 0.0200(6) Uani 1 1 d . . . . .
H9 H -0.049985 0.241166 -0.095944 0.024 Uiso 1 1 calc R U . . .
C10 C 0.0255(4) 0.2531(3) -0.00019(16) 0.0219(6) Uani 1 1 d . . . . .
H10 H -0.031316 0.181230 0.011872 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1177(4) 0.3215(3) 0.04690(14) 0.0204(6) Uani 1 1 d . . . . .
H11 H 0.124737 0.297591 0.090923 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1989(4) 0.4259(3) 0.02723(13) 0.0160(5) Uani 1 1 d . . . . .
C13 C 0.2902(4) 0.6643(3) 0.19321(12) 0.0181(6) Uani 1 1 d . . . . .
C14 C 0.5081(4) 0.8099(3) 0.25161(14) 0.0207(6) Uani 1 1 d . . . . .
N5 N 0.3352(4) 0.3535(3) 0.18479(15) 0.0352(7) Uani 1 1 d . . . . .
C15 C 0.5612(4) 0.1938(3) 0.18471(16) 0.0280(7) Uani 1 1 d . . . . .
H15A H 0.522393 0.111264 0.166977 0.042 Uiso 1 1 calc R U . . .
H15B H 0.610937 0.181188 0.228750 0.042 Uiso 1 1 calc R U . . .
H15C H 0.635792 0.228633 0.158125 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4350(4) 0.2829(3) 0.18514(15) 0.0258(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3949(7) . ?
Ru1 Cl2 2.3917(7) . ?
Ru1 N1 2.114(2) . ?
Ru1 N2 2.154(2) . ?
Ru1 C13 1.903(3) . ?
Ru1 C14 1.880(3) . ?
S1 C6 1.741(3) . ?
S1 C7 1.748(3) . ?
O1 C5 1.219(3) . ?
O2 C14 1.127(4) . ?
O3 C13 1.126(4) . ?
N1 C1 1.342(4) . ?
N1 C4 1.346(3) . ?
N2 C5 1.378(3) . ?
N2 C6 1.343(4) . ?
N3 C6 1.334(4) . ?
N3 C12 1.402(4) . ?
N4 C2 1.335(4) . ?
N4 C3 1.338(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 C5 1.494(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
N5 C16 1.142(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.445(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 174.51(2) . . ?
N1 Ru1 Cl1 86.65(7) . . ?
N1 Ru1 Cl2 89.43(7) . . ?
N1 Ru1 N2 76.65(9) . . ?
N2 Ru1 Cl1 85.88(6) . . ?
N2 Ru1 Cl2 89.47(7) . . ?
C13 Ru1 Cl1 88.57(9) . . ?
C13 Ru1 Cl2 95.18(9) . . ?
C13 Ru1 N1 174.71(11) . . ?
C13 Ru1 N2 100.75(10) . . ?
C14 Ru1 Cl1 93.24(10) . . ?
C14 Ru1 Cl2 90.92(10) . . ?
C14 Ru1 N1 94.81(12) . . ?
C14 Ru1 N2 171.45(12) . . ?
C14 Ru1 C13 87.71(13) . . ?
C6 S1 C7 90.10(13) . . ?
C1 N1 Ru1 128.08(19) . . ?
C1 N1 C4 117.2(2) . . ?
C4 N1 Ru1 114.33(19) . . ?
C5 N2 Ru1 113.49(17) . . ?
C6 N2 Ru1 128.95(18) . . ?
C6 N2 C5 116.7(2) . . ?
C6 N3 C12 114.7(2) . . ?
C2 N4 C3 116.0(3) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.7(3) . . ?
C2 C1 H1 119.7 . . ?
N4 C2 C1 122.8(3) . . ?
N4 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
N4 C3 H3 118.8 . . ?
N4 C3 C4 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 120.8(3) . . ?
N1 C4 C5 117.0(2) . . ?
C3 C4 C5 122.0(2) . . ?
O1 C5 N2 125.5(3) . . ?
O1 C5 C4 121.3(2) . . ?
N2 C5 C4 113.1(2) . . ?
N2 C6 S1 126.0(2) . . ?
N3 C6 S1 112.1(2) . . ?
N3 C6 N2 121.9(2) . . ?
C8 C7 S1 127.6(2) . . ?
C12 C7 S1 111.5(2) . . ?
C12 C7 C8 120.8(3) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 H11 121.2 . . ?
C7 C12 N3 111.5(2) . . ?
C7 C12 C11 121.6(3) . . ?
C11 C12 N3 126.9(3) . . ?
O3 C13 Ru1 176.4(3) . . ?
O2 C14 Ru1 178.1(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
N5 C16 C15 179.3(4) . . ?

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
Ru1 N1 C1 C2 -169.9(2) . . . . ?
Ru1 N1 C4 C3 169.3(2) . . . . ?
Ru1 N1 C4 C5 -14.7(3) . . . . ?
Ru1 N2 C5 O1 -165.2(2) . . . . ?
Ru1 N2 C5 C4 19.2(3) . . . . ?
Ru1 N2 C6 S1 162.66(15) . . . . ?
Ru1 N2 C6 N3 -18.1(4) . . . . ?
S1 C7 C8 C9 -178.1(2) . . . . ?
S1 C7 C12 N3 0.4(3) . . . . ?
S1 C7 C12 C11 179.5(2) . . . . ?
N1 C1 C2 N4 1.3(5) . . . . ?
N1 C4 C5 O1 -179.1(3) . . . . ?
N1 C4 C5 N2 -3.3(4) . . . . ?
N4 C3 C4 N1 2.1(4) . . . . ?
N4 C3 C4 C5 -173.7(3) . . . . ?
C1 N1 C4 C3 -4.3(4) . . . . ?
C1 N1 C4 C5 171.8(3) . . . . ?
C2 N4 C3 C4 1.8(4) . . . . ?
C3 N4 C2 C1 -3.5(5) . . . . ?
C3 C4 C5 O1 -3.1(4) . . . . ?
C3 C4 C5 N2 172.7(3) . . . . ?
C4 N1 C1 C2 2.6(4) . . . . ?
C5 N2 C6 S1 -6.0(4) . . . . ?
C5 N2 C6 N3 173.2(3) . . . . ?
C6 S1 C7 C8 176.0(3) . . . . ?
C6 S1 C7 C12 -1.7(2) . . . . ?
C6 N2 C5 O1 5.2(4) . . . . ?
C6 N2 C5 C4 -170.4(2) . . . . ?
C6 N3 C12 C7 1.7(4) . . . . ?
C6 N3 C12 C11 -177.4(3) . . . . ?
C7 S1 C6 N2 -178.1(3) . . . . ?
C7 S1 C6 N3 2.6(2) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C7 C12 N3 -177.4(3) . . . . ?
C8 C7 C12 C11 1.7(5) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 N3 177.7(3) . . . . ?
C10 C11 C12 C7 -1.3(5) . . . . ?
C12 N3 C6 S1 -3.0(3) . . . . ?
C12 N3 C6 N2 177.7(3) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ru1
_database_code_depnum_ccdc_archive 'CCDC 2086534'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZulu Natal
South Africa
;
_audit_update_record             
;
2021-05-28 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C49 H37 Cl N4 O2 P2 Ru S)'
_chemical_formula_sum            'C98 H74 Cl2 N8 O4 P4 Ru2 S2'
_chemical_formula_weight         1888.69
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.3269(17)
_cell_length_b                   12.2526(10)
_cell_length_c                   37.414(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.809(4)
_cell_angle_gamma                90
_cell_volume                     9685.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            176145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         1.099
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19547
_reflns_number_total             23988
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         23988
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+9.4494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim C50: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
O2 \\sim C49: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(O2) = Uanis(C49)
Uanis(O4) = Uanis(C50)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C46(H46), C47(H47), C48(H48), C51(H51), C52(H52),
 C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71),
 C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
  C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89),
 C90(H90), C91(H91), C95(H95), C96(H96), C97(H97)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49967(2) 0.43035(2) 0.60093(2) 0.00920(4) Uani 1 1 d . . . . .
Cl1 Cl 0.47093(2) 0.54096(4) 0.54745(2) 0.01409(9) Uani 1 1 d . . . . .
S1 S 0.55513(3) 0.21227(4) 0.70700(2) 0.01853(11) Uani 1 1 d . . . . .
P05 P 0.40939(2) 0.31782(4) 0.58421(2) 0.01100(10) Uani 1 1 d . . . . .
P07 P 0.58742(2) 0.54904(4) 0.61994(2) 0.01227(10) Uani 1 1 d . . . . .
O1 O 0.60069(7) 0.16158(12) 0.64806(4) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.42442(8) 0.56297(14) 0.64373(4) 0.0270(3) Uani 1 1 d . U . . .
N1 N 0.48631(9) 0.38250(15) 0.68728(5) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.53517(7) 0.31334(13) 0.64001(4) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.55541(7) 0.33003(13) 0.57178(4) 0.0113(3) Uani 1 1 d . . . . .
N4 N 0.63347(9) 0.18264(15) 0.54116(5) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.57260(11) 0.69666(17) 0.61797(5) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.51361(11) 0.74027(17) 0.60572(5) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.478925 0.692948 0.598469 0.023 Uiso 1 1 calc R U . . .
C3 C 0.50472(12) 0.85331(18) 0.60395(6) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.464236 0.882434 0.595231 0.033 Uiso 1 1 calc R U . . .
C4 C 0.55463(14) 0.92252(19) 0.61483(7) 0.0332(6) Uani 1 1 d . . . . .
H4 H 0.548545 0.999309 0.613585 0.040 Uiso 1 1 calc R U . . .
C5 C 0.61339(14) 0.8803(2) 0.62752(8) 0.0389(7) Uani 1 1 d . . . . .
H5 H 0.647556 0.928160 0.635341 0.047 Uiso 1 1 calc R U . . .
C6 C 0.62283(12) 0.7683(2) 0.62893(7) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.663603 0.739860 0.637385 0.037 Uiso 1 1 calc R U . . .
C7 C 0.65612(9) 0.53896(17) 0.59580(6) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.64471(10) 0.54073(17) 0.55831(6) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.602593 0.548060 0.546494 0.021 Uiso 1 1 calc R U . . .
C9 C 0.69422(10) 0.53191(18) 0.53803(6) 0.0218(5) Uani 1 1 d . . . . .
H9 H 0.685876 0.532185 0.512436 0.026 Uiso 1 1 calc R U . . .
C10 C 0.75589(11) 0.5227(2) 0.55504(6) 0.0278(5) Uani 1 1 d . . . . .
H10 H 0.789712 0.514405 0.541150 0.033 Uiso 1 1 calc R U . . .
C11 C 0.76799(11) 0.5256(2) 0.59200(7) 0.0331(6) Uani 1 1 d . . . . .
H11 H 0.810412 0.521858 0.603613 0.040 Uiso 1 1 calc R U . . .
C12 C 0.71867(10) 0.5339(2) 0.61253(6) 0.0266(5) Uani 1 1 d . . . . .
H12 H 0.727526 0.536168 0.638103 0.032 Uiso 1 1 calc R U . . .
C13 C 0.61757(9) 0.52293(17) 0.66685(5) 0.0156(4) Uani 1 1 d . . . . .
C14 C 0.65568(9) 0.43242(18) 0.67695(6) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.672303 0.390680 0.659015 0.023 Uiso 1 1 calc R U . . .
C15 C 0.66943(10) 0.40299(19) 0.71288(6) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.695836 0.341875 0.719589 0.030 Uiso 1 1 calc R U . . .
C16 C 0.64465(11) 0.4628(2) 0.73894(6) 0.0284(5) Uani 1 1 d . . . . .
H16 H 0.653250 0.441373 0.763521 0.034 Uiso 1 1 calc R U . . .
C17 C 0.60759(11) 0.5531(2) 0.72964(6) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.591350 0.594492 0.747798 0.034 Uiso 1 1 calc R U . . .
C18 C 0.59399(11) 0.58358(19) 0.69363(6) 0.0228(5) Uani 1 1 d . . . . .
H18 H 0.568511 0.646012 0.687228 0.027 Uiso 1 1 calc R U . . .
C19 C 0.33584(9) 0.38391(16) 0.56457(5) 0.0131(4) Uani 1 1 d . . . . .
C20 C 0.32668(9) 0.49608(17) 0.56663(5) 0.0155(4) Uani 1 1 d . . . . .
H20 H 0.359858 0.541477 0.577720 0.019 Uiso 1 1 calc R U . . .
C21 C 0.26874(9) 0.54179(17) 0.55237(6) 0.0178(4) Uani 1 1 d . . . . .
H21 H 0.262720 0.618459 0.553548 0.021 Uiso 1 1 calc R U . . .
C22 C 0.21986(9) 0.47579(17) 0.53649(6) 0.0172(4) Uani 1 1 d . . . . .
H22 H 0.180426 0.507313 0.526945 0.021 Uiso 1 1 calc R U . . .
C23 C 0.22848(9) 0.36401(17) 0.53454(6) 0.0175(4) Uani 1 1 d . . . . .
H23 H 0.194850 0.318930 0.523810 0.021 Uiso 1 1 calc R U . . .
C24 C 0.28614(9) 0.31781(17) 0.54821(5) 0.0157(4) Uani 1 1 d . . . . .
H24 H 0.292088 0.241234 0.546520 0.019 Uiso 1 1 calc R U . . .
C25 C 0.41900(9) 0.22027(16) 0.54824(5) 0.0132(4) Uani 1 1 d . . . . .
C26 C 0.41996(9) 0.10705(17) 0.55162(6) 0.0186(4) Uani 1 1 d . . . . .
H26 H 0.415719 0.074417 0.574201 0.022 Uiso 1 1 calc R U . . .
C27 C 0.42711(10) 0.04159(18) 0.52208(6) 0.0224(5) Uani 1 1 d . . . . .
H27 H 0.427671 -0.035577 0.524568 0.027 Uiso 1 1 calc R U . . .
C28 C 0.43338(9) 0.08816(18) 0.48915(6) 0.0209(5) Uani 1 1 d . . . . .
H28 H 0.438271 0.043133 0.469041 0.025 Uiso 1 1 calc R U . . .
C29 C 0.43253(10) 0.20051(18) 0.48550(6) 0.0199(4) Uani 1 1 d . . . . .
H29 H 0.436834 0.232627 0.462849 0.024 Uiso 1 1 calc R U . . .
C30 C 0.42544(9) 0.26621(17) 0.51474(5) 0.0175(4) Uani 1 1 d . . . . .
H30 H 0.424942 0.343314 0.512032 0.021 Uiso 1 1 calc R U . . .
C31 C 0.38246(10) 0.24006(17) 0.62101(5) 0.0172(4) Uani 1 1 d . . . . .
C32 C 0.41696(11) 0.15272(18) 0.63758(6) 0.0225(5) Uani 1 1 d . . . . .
H32 H 0.455578 0.131578 0.629563 0.027 Uiso 1 1 calc R U . . .
C33 C 0.39525(12) 0.0964(2) 0.66573(7) 0.0357(6) Uani 1 1 d . . . . .
H33 H 0.418390 0.035824 0.676474 0.043 Uiso 1 1 calc R U . . .
C34 C 0.33981(13) 0.1288(3) 0.67807(7) 0.0466(8) Uani 1 1 d . . . . .
H34 H 0.324796 0.089700 0.697122 0.056 Uiso 1 1 calc R U . . .
C35 C 0.30635(12) 0.2170(3) 0.66302(7) 0.0419(7) Uani 1 1 d . . . . .
H35 H 0.268933 0.239882 0.672030 0.050 Uiso 1 1 calc R U . . .
C36 C 0.32740(10) 0.2726(2) 0.63455(6) 0.0268(5) Uani 1 1 d . . . . .
H36 H 0.304109 0.333569 0.624159 0.032 Uiso 1 1 calc R U . . .
C37 C 0.51844(10) 0.28019(18) 0.73942(6) 0.0211(5) Uani 1 1 d . . . . .
C38 C 0.52308(12) 0.2598(2) 0.77623(6) 0.0291(5) Uani 1 1 d . . . . .
H38 H 0.546974 0.199847 0.786838 0.035 Uiso 1 1 calc R U . . .
C39 C 0.49198(14) 0.3293(2) 0.79691(7) 0.0367(7) Uani 1 1 d . . . . .
H39 H 0.495117 0.317763 0.822192 0.044 Uiso 1 1 calc R U . . .
C40 C 0.45598(15) 0.4164(2) 0.78127(7) 0.0395(7) Uani 1 1 d . . . . .
H40 H 0.434431 0.462375 0.796030 0.047 Uiso 1 1 calc R U . . .
C41 C 0.45116(13) 0.4368(2) 0.74486(7) 0.0330(6) Uani 1 1 d . . . . .
H41 H 0.426521 0.496061 0.734338 0.040 Uiso 1 1 calc R U . . .
C42 C 0.48340(11) 0.36814(18) 0.72368(6) 0.0227(5) Uani 1 1 d . . . . .
C43 C 0.52277(9) 0.31045(16) 0.67515(5) 0.0145(4) Uani 1 1 d . . . . .
C44 C 0.57500(9) 0.23700(16) 0.62951(5) 0.0141(4) Uani 1 1 d . . . . .
C45 C 0.58579(9) 0.24819(16) 0.59126(5) 0.0137(4) Uani 1 1 d . . . . .
C46 C 0.62460(10) 0.17646(18) 0.57567(6) 0.0208(4) Uani 1 1 d . . . . .
H46 H 0.645726 0.120569 0.590240 0.025 Uiso 1 1 calc R U . . .
C47 C 0.60252(10) 0.26319(18) 0.52234(6) 0.0213(5) Uani 1 1 d . . . . .
H47 H 0.607237 0.270589 0.497566 0.026 Uiso 1 1 calc R U . . .
C48 C 0.56381(9) 0.33661(17) 0.53713(5) 0.0155(4) Uani 1 1 d . . . . .
H48 H 0.542965 0.392425 0.522402 0.019 Uiso 1 1 calc R U . . .
C49 C 0.44960(12) 0.5177(2) 0.63089(7) 0.0270(3) Uani 1 1 d . U . . .
Ru2 Ru 0.01525(2) 0.93778(2) 0.60218(2) 0.00978(4) Uani 1 1 d . . . . .
Cl2 Cl -0.02230(2) 1.05354(4) 0.55147(2) 0.01472(9) Uani 1 1 d . . . . .
S2 S 0.08956(3) 0.71369(4) 0.70438(2) 0.01953(11) Uani 1 1 d . . . . .
P06 P 0.10318(2) 1.05909(4) 0.61701(2) 0.01184(10) Uani 1 1 d . . . . .
P08 P -0.07432(2) 0.81979(4) 0.58846(2) 0.01175(10) Uani 1 1 d . . . . .
O3 O 0.13007(7) 0.67612(12) 0.64282(4) 0.0205(3) Uani 1 1 d . . . . .
O4 O -0.05780(8) 1.05986(13) 0.64914(5) 0.0265(3) Uani 1 1 d . U . . .
N5 N 0.01119(8) 0.87499(14) 0.68830(4) 0.0177(4) Uani 1 1 d . . . . .
N6 N 0.05944(7) 0.82115(13) 0.63890(4) 0.0124(3) Uani 1 1 d . . . . .
N7 N 0.06867(7) 0.84555(13) 0.56937(4) 0.0118(3) Uani 1 1 d . . . . .
N8 N 0.14179(9) 0.70484(16) 0.53301(5) 0.0255(4) Uani 1 1 d . . . . .
C01W C 0.00802(10) 0.84925(17) 0.72400(6) 0.0191(4) Uani 1 1 d . . . . .
C50 C -0.03295(12) 1.0179(2) 0.63495(7) 0.0265(3) Uani 1 1 d . U . . .
C51 C -0.07555(9) 0.61006(17) 0.55388(6) 0.0159(4) Uani 1 1 d . . . . .
H51 H -0.082650 0.577874 0.576077 0.019 Uiso 1 1 calc R U . . .
C52 C -0.07160(9) 0.54420(17) 0.52397(6) 0.0188(4) Uani 1 1 d . . . . .
H52 H -0.075621 0.467261 0.525846 0.023 Uiso 1 1 calc R U . . .
C53 C -0.06181(9) 0.59083(18) 0.49147(6) 0.0186(4) Uani 1 1 d . . . . .
H53 H -0.058875 0.545745 0.471109 0.022 Uiso 1 1 calc R U . . .
C54 C -0.05627(9) 0.70308(18) 0.48857(6) 0.0183(4) Uani 1 1 d . . . . .
H54 H -0.049816 0.734894 0.466199 0.022 Uiso 1 1 calc R U . . .
C55 C -0.06016(9) 0.76893(17) 0.51834(5) 0.0161(4) Uani 1 1 d . . . . .
H55 H -0.056690 0.845880 0.516189 0.019 Uiso 1 1 calc R U . . .
C56 C -0.06915(9) 0.72312(16) 0.55149(5) 0.0135(4) Uani 1 1 d . . . . .
C57 C -0.15223(9) 0.87921(17) 0.57387(5) 0.0148(4) Uani 1 1 d . . . . .
C58 C -0.16420(10) 0.99063(18) 0.57524(6) 0.0206(5) Uani 1 1 d . . . . .
H58 H -0.130946 1.039751 0.583572 0.025 Uiso 1 1 calc R U . . .
C59 C -0.22554(10) 1.0303(2) 0.56426(6) 0.0258(5) Uani 1 1 d . . . . .
H59 H -0.233748 1.106395 0.565078 0.031 Uiso 1 1 calc R U . . .
C60 C -0.27416(10) 0.95869(19) 0.55225(6) 0.0234(5) Uani 1 1 d . . . . .
H60 H -0.315643 0.985868 0.544938 0.028 Uiso 1 1 calc R U . . .
C61 C -0.26257(10) 0.84809(19) 0.55085(6) 0.0218(5) Uani 1 1 d . . . . .
H61 H -0.296042 0.799133 0.542753 0.026 Uiso 1 1 calc R U . . .
C62 C -0.20170(10) 0.80845(18) 0.56135(6) 0.0193(4) Uani 1 1 d . . . . .
H62 H -0.193715 0.732389 0.559981 0.023 Uiso 1 1 calc R U . . .
C63 C -0.08944(9) 0.73511(17) 0.62647(5) 0.0166(4) Uani 1 1 d . . . . .
C64 C -0.04890(10) 0.64870(18) 0.63800(6) 0.0199(4) Uani 1 1 d . . . . .
H64 H -0.014514 0.632245 0.625222 0.024 Uiso 1 1 calc R U . . .
C65 C -0.05816(12) 0.5867(2) 0.66782(7) 0.0291(5) Uani 1 1 d . . . . .
H65 H -0.030560 0.527629 0.675255 0.035 Uiso 1 1 calc R U . . .
C66 C -0.10768(14) 0.6112(2) 0.68665(7) 0.0409(7) Uani 1 1 d . . . . .
H66 H -0.114545 0.568175 0.706889 0.049 Uiso 1 1 calc R U . . .
C67 C -0.14721(13) 0.6977(3) 0.67622(7) 0.0402(7) Uani 1 1 d . . . . .
H67 H -0.180443 0.715368 0.689734 0.048 Uiso 1 1 calc R U . . .
C68 C -0.13875(11) 0.7591(2) 0.64607(6) 0.0282(5) Uani 1 1 d . . . . .
H68 H -0.166714 0.817779 0.638783 0.034 Uiso 1 1 calc R U . . .
C69 C 0.16731(9) 1.03907(16) 0.58962(5) 0.0145(4) Uani 1 1 d . . . . .
C70 C 0.15211(10) 1.06168(17) 0.55283(6) 0.0188(4) Uani 1 1 d . . . . .
H70 H 0.110999 1.087484 0.543773 0.023 Uiso 1 1 calc R U . . .
C71 C 0.19665(10) 1.04671(18) 0.52941(6) 0.0223(5) Uani 1 1 d . . . . .
H71 H 0.185994 1.062738 0.504478 0.027 Uiso 1 1 calc R U . . .
C72 C 0.25656(11) 1.0085(2) 0.54233(6) 0.0263(5) Uani 1 1 d . . . . .
H72 H 0.286727 0.996474 0.526248 0.032 Uiso 1 1 calc R U . . .
C73 C 0.27216(11) 0.9879(2) 0.57873(7) 0.0300(6) Uani 1 1 d . . . . .
H73 H 0.313461 0.962800 0.587698 0.036 Uiso 1 1 calc R U . . .
C74 C 0.22797(10) 1.00344(19) 0.60243(6) 0.0233(5) Uani 1 1 d . . . . .
H74 H 0.239385 0.989632 0.627458 0.028 Uiso 1 1 calc R U . . .
C75 C 0.08970(10) 1.20630(16) 0.61146(5) 0.0146(4) Uani 1 1 d . . . . .
C76 C 0.14180(11) 1.27506(18) 0.61129(6) 0.0213(5) Uani 1 1 d . . . . .
H76 H 0.182756 1.244588 0.611279 0.026 Uiso 1 1 calc R U . . .
C77 C 0.13432(12) 1.38765(19) 0.61112(6) 0.0274(5) Uani 1 1 d . . . . .
H77 H 0.170184 1.433801 0.611418 0.033 Uiso 1 1 calc R U . . .
C78 C 0.07490(12) 1.43252(19) 0.61052(7) 0.0288(5) Uani 1 1 d . . . . .
H78 H 0.069961 1.509567 0.610722 0.035 Uiso 1 1 calc R U . . .
C79 C 0.02245(11) 1.36565(18) 0.60963(6) 0.0240(5) Uani 1 1 d . . . . .
H79 H -0.018498 1.396914 0.608725 0.029 Uiso 1 1 calc R U . . .
C80 C 0.02953(10) 1.25192(17) 0.61007(5) 0.0174(4) Uani 1 1 d . . . . .
H80 H -0.006537 1.206083 0.609424 0.021 Uiso 1 1 calc R U . . .
C81 C 0.14029(9) 1.05136(17) 0.66390(5) 0.0150(4) Uani 1 1 d . . . . .
C82 C 0.13338(10) 1.13694(19) 0.68761(6) 0.0232(5) Uani 1 1 d . . . . .
H82 H 0.110847 1.200706 0.679026 0.028 Uiso 1 1 calc R U . . .
C83 C 0.15913(12) 1.1298(2) 0.72359(6) 0.0332(6) Uani 1 1 d . . . . .
H83 H 0.153903 1.188293 0.739571 0.040 Uiso 1 1 calc R U . . .
C84 C 0.19246(11) 1.0374(2) 0.73631(6) 0.0298(6) Uani 1 1 d . . . . .
H84 H 0.210892 1.033357 0.760856 0.036 Uiso 1 1 calc R U . . .
C85 C 0.19885(10) 0.95154(19) 0.71330(6) 0.0231(5) Uani 1 1 d . . . . .
H85 H 0.221138 0.887774 0.722113 0.028 Uiso 1 1 calc R U . . .
C86 C 0.17284(9) 0.95791(18) 0.67731(6) 0.0181(4) Uani 1 1 d . . . . .
H86 H 0.177211 0.898181 0.661648 0.022 Uiso 1 1 calc R U . . .
C87 C 0.04753(11) 0.76328(18) 0.73765(6) 0.0202(4) Uani 1 1 d . . . . .
C88 C 0.04878(12) 0.7279(2) 0.77309(6) 0.0292(5) Uani 1 1 d . . . . .
H88 H 0.075856 0.670082 0.782425 0.035 Uiso 1 1 calc R U . . .
C89 C 0.00937(12) 0.7794(2) 0.79435(6) 0.0304(6) Uani 1 1 d . . . . .
H89 H 0.009559 0.756637 0.818633 0.037 Uiso 1 1 calc R U . . .
C90 C -0.03048(12) 0.8640(2) 0.78077(6) 0.0286(5) Uani 1 1 d . . . . .
H90 H -0.057302 0.897448 0.795887 0.034 Uiso 1 1 calc R U . . .
C91 C -0.03175(11) 0.90016(19) 0.74583(6) 0.0247(5) Uani 1 1 d . . . . .
H91 H -0.058914 0.958161 0.736749 0.030 Uiso 1 1 calc R U . . .
C92 C 0.05065(9) 0.81196(16) 0.67461(5) 0.0154(4) Uani 1 1 d . . . . .
C93 C 0.09872(9) 0.74922(16) 0.62561(5) 0.0144(4) Uani 1 1 d . . . . .
C94 C 0.10207(9) 0.76284(16) 0.58657(5) 0.0138(4) Uani 1 1 d . . . . .
C95 C 0.13757(10) 0.69370(17) 0.56819(6) 0.0198(4) Uani 1 1 d . . . . .
H95 H 0.159967 0.635714 0.581067 0.024 Uiso 1 1 calc R U . . .
C96 C 0.10968(10) 0.78794(18) 0.51674(6) 0.0214(5) Uani 1 1 d . . . . .
H96 H 0.111882 0.799867 0.491852 0.026 Uiso 1 1 calc R U . . .
C97 C 0.07299(9) 0.85833(17) 0.53440(5) 0.0159(4) Uani 1 1 d . . . . .
H97 H 0.050735 0.916221 0.521396 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4256(5) . ?
Ru1 P05 2.3816(5) . ?
Ru1 P07 2.4002(5) . ?
Ru1 N2 2.1131(16) . ?
Ru1 N3 2.1133(16) . ?
Ru1 C49 1.966(3) . ?
S1 C37 1.742(2) . ?
S1 C43 1.766(2) . ?
P05 C19 1.8283(19) . ?
P05 C25 1.832(2) . ?
P05 C31 1.830(2) . ?
P07 C1 1.836(2) . ?
P07 C7 1.827(2) . ?
P07 C13 1.814(2) . ?
O1 C44 1.238(2) . ?
O2 C49 0.947(3) . ?
N1 C42 1.383(3) . ?
N1 C43 1.298(3) . ?
N2 C43 1.376(2) . ?
N2 C44 1.357(2) . ?
N3 C45 1.352(2) . ?
N3 C48 1.335(2) . ?
N4 C46 1.332(3) . ?
N4 C47 1.334(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(3) . ?
C13 C18 1.395(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 C24 1.406(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C30 1.398(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.399(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 C42 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(3) . ?
C44 C45 1.486(3) . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
Ru2 Cl2 2.4166(5) . ?
Ru2 P06 2.3981(5) . ?
Ru2 P08 2.3950(5) . ?
Ru2 N6 2.1134(16) . ?
Ru2 N7 2.1122(16) . ?
Ru2 C50 1.966(3) . ?
S2 C87 1.739(2) . ?
S2 C92 1.769(2) . ?
P06 C69 1.833(2) . ?
P06 C75 1.834(2) . ?
P06 C81 1.827(2) . ?
P08 C56 1.836(2) . ?
P08 C57 1.828(2) . ?
P08 C63 1.824(2) . ?
O3 C93 1.244(2) . ?
O4 C50 0.950(3) . ?
N5 C01W 1.383(3) . ?
N5 C92 1.298(3) . ?
N6 C92 1.379(2) . ?
N6 C93 1.356(2) . ?
N7 C94 1.351(2) . ?
N7 C97 1.333(2) . ?
N8 C95 1.339(3) . ?
N8 C96 1.328(3) . ?
C01W C87 1.401(3) . ?
C01W C91 1.401(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(3) . ?
C51 C56 1.396(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.398(3) . ?
C57 C58 1.391(3) . ?
C57 C62 1.396(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.404(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.380(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(3) . ?
C63 C68 1.393(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(3) . ?
C69 C74 1.388(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(3) . ?
C75 C80 1.394(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.389(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.402(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.394(3) . ?
C81 C86 1.396(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.386(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.387(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.392(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.385(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.392(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.377(3) . ?
C91 H91 0.9500 . ?
C93 C94 1.482(3) . ?
C94 C95 1.380(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.390(3) . ?
C97 H97 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
P05 Ru1 Cl1 90.115(18) . . ?
P05 Ru1 P07 176.894(18) . . ?
P07 Ru1 Cl1 90.309(18) . . ?
N2 Ru1 Cl1 167.55(5) . . ?
N2 Ru1 P05 89.42(5) . . ?
N2 Ru1 P07 90.83(5) . . ?
N2 Ru1 N3 77.80(6) . . ?
N3 Ru1 Cl1 89.77(5) . . ?
N3 Ru1 P05 91.09(4) . . ?
N3 Ru1 P07 91.99(4) . . ?
C49 Ru1 Cl1 94.03(7) . . ?
C49 Ru1 P05 89.00(7) . . ?
C49 Ru1 P07 87.91(7) . . ?
C49 Ru1 N2 98.40(8) . . ?
C49 Ru1 N3 176.20(8) . . ?
C37 S1 C43 88.46(10) . . ?
C19 P05 Ru1 117.91(7) . . ?
C19 P05 C25 99.75(9) . . ?
C19 P05 C31 101.13(9) . . ?
C25 P05 Ru1 113.80(6) . . ?
C31 P05 Ru1 115.40(7) . . ?
C31 P05 C25 106.91(10) . . ?
C1 P07 Ru1 117.52(7) . . ?
C7 P07 Ru1 117.26(7) . . ?
C7 P07 C1 101.07(10) . . ?
C13 P07 Ru1 109.85(7) . . ?
C13 P07 C1 104.43(10) . . ?
C13 P07 C7 105.29(10) . . ?
C43 N1 C42 111.53(18) . . ?
C43 N2 Ru1 125.52(13) . . ?
C44 N2 Ru1 116.55(13) . . ?
C44 N2 C43 117.90(16) . . ?
C45 N3 Ru1 114.53(13) . . ?
C48 N3 Ru1 128.70(13) . . ?
C48 N3 C45 116.77(17) . . ?
C46 N4 C47 115.37(18) . . ?
C2 C1 P07 122.45(16) . . ?
C2 C1 C6 118.6(2) . . ?
C6 C1 P07 118.96(18) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P07 117.09(15) . . ?
C8 C7 C12 118.59(19) . . ?
C12 C7 P07 124.27(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P07 121.26(16) . . ?
C18 C13 P07 119.08(16) . . ?
C18 C13 C14 118.81(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P05 122.30(15) . . ?
C20 C19 C24 119.32(18) . . ?
C24 C19 P05 118.33(15) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.94(19) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.31(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.09(19) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.10(19) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.23(19) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P05 125.79(16) . . ?
C26 C25 C30 118.73(19) . . ?
C30 C25 P05 115.49(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P05 122.23(17) . . ?
C32 C31 C36 118.4(2) . . ?
C36 C31 P05 119.25(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 S1 128.76(19) . . ?
C38 C37 C42 121.3(2) . . ?
C42 C37 S1 109.91(16) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 C37 118.0(2) . . ?
C39 C38 H38 121.0 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(2) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(2) . . ?
C42 C41 H41 120.8 . . ?
N1 C42 C37 114.9(2) . . ?
N1 C42 C41 124.9(2) . . ?
C37 C42 C41 120.1(2) . . ?
N1 C43 S1 115.14(15) . . ?
N1 C43 N2 121.23(18) . . ?
N2 C43 S1 123.63(15) . . ?
O1 C44 N2 126.80(19) . . ?
O1 C44 C45 119.60(18) . . ?
N2 C44 C45 113.58(17) . . ?
N3 C45 C44 117.50(17) . . ?
N3 C45 C46 120.80(18) . . ?
C46 C45 C44 121.68(18) . . ?
N4 C46 C45 122.8(2) . . ?
N4 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
N4 C47 H47 118.4 . . ?
N4 C47 C48 123.2(2) . . ?
C48 C47 H47 118.4 . . ?
N3 C48 C47 120.96(19) . . ?
N3 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
O2 C49 Ru1 175.6(2) . . ?
P06 Ru2 Cl2 89.038(18) . . ?
P08 Ru2 Cl2 90.941(18) . . ?
P08 Ru2 P06 178.307(19) . . ?
N6 Ru2 Cl2 168.03(5) . . ?
N6 Ru2 P06 90.18(5) . . ?
N6 Ru2 P08 90.19(5) . . ?
N7 Ru2 Cl2 90.30(4) . . ?
N7 Ru2 P06 89.97(5) . . ?
N7 Ru2 P08 91.72(5) . . ?
N7 Ru2 N6 77.76(6) . . ?
C50 Ru2 Cl2 92.93(7) . . ?
C50 Ru2 P06 90.29(7) . . ?
C50 Ru2 P08 88.02(7) . . ?
C50 Ru2 N6 99.02(8) . . ?
C50 Ru2 N7 176.77(8) . . ?
C87 S2 C92 88.25(10) . . ?
C69 P06 Ru2 114.02(7) . . ?
C69 P06 C75 100.71(9) . . ?
C75 P06 Ru2 118.54(7) . . ?
C81 P06 Ru2 114.41(7) . . ?
C81 P06 C69 105.73(9) . . ?
C81 P06 C75 101.56(9) . . ?
C56 P08 Ru2 115.03(6) . . ?
C57 P08 Ru2 119.32(7) . . ?
C57 P08 C56 100.20(9) . . ?
C63 P08 Ru2 113.37(7) . . ?
C63 P08 C56 104.80(9) . . ?
C63 P08 C57 102.10(9) . . ?
C92 N5 C01W 111.40(18) . . ?
C92 N6 Ru2 125.30(13) . . ?
C93 N6 Ru2 116.37(13) . . ?
C93 N6 C92 118.32(16) . . ?
C94 N7 Ru2 114.57(13) . . ?
C97 N7 Ru2 128.47(13) . . ?
C97 N7 C94 116.96(17) . . ?
C96 N8 C95 115.44(18) . . ?
N5 C01W C87 114.68(19) . . ?
N5 C01W C91 125.0(2) . . ?
C87 C01W C91 120.3(2) . . ?
O4 C50 Ru2 175.3(2) . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C56 120.5(2) . . ?
C56 C51 H51 119.8 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.20(19) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.61(19) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 P08 125.14(16) . . ?
C51 C56 C55 118.79(19) . . ?
C55 C56 P08 116.03(15) . . ?
C58 C57 P08 122.94(16) . . ?
C58 C57 C62 119.18(18) . . ?
C62 C57 P08 117.87(16) . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(2) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(2) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(2) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.7(2) . . ?
C61 C62 H62 119.6 . . ?
C64 C63 P08 120.28(16) . . ?
C68 C63 P08 121.09(17) . . ?
C68 C63 C64 118.5(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.9(2) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.6(2) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.3(2) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(2) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 119.9 . . ?
C67 C68 C63 120.3(2) . . ?
C67 C68 H68 119.9 . . ?
C70 C69 P06 115.65(15) . . ?
C74 C69 P06 125.47(16) . . ?
C74 C69 C70 118.88(19) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.5(2) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.1(2) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.6(2) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(2) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 C73 120.2(2) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C76 C75 P06 118.80(16) . . ?
C80 C75 P06 121.87(16) . . ?
C80 C75 C76 119.16(19) . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(2) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.1(2) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.2(2) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.2(2) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 119.7(2) . . ?
C75 C80 H80 120.1 . . ?
C79 C80 H80 120.1 . . ?
C82 C81 P06 120.18(16) . . ?
C82 C81 C86 118.59(19) . . ?
C86 C81 P06 121.13(16) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.5(2) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.2(2) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 119.9(2) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.2(2) . . ?
C86 C85 H85 119.9 . . ?
C81 C86 H86 119.7 . . ?
C85 C86 C81 120.6(2) . . ?
C85 C86 H86 119.7 . . ?
C01W C87 S2 110.16(15) . . ?
C88 C87 S2 128.90(19) . . ?
C88 C87 C01W 120.9(2) . . ?
C87 C88 H88 121.0 . . ?
C89 C88 C87 118.1(2) . . ?
C89 C88 H88 121.0 . . ?
C88 C89 H89 119.4 . . ?
C88 C89 C90 121.2(2) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.2(2) . . ?
C91 C90 H90 119.4 . . ?
C01W C91 H91 120.8 . . ?
C90 C91 C01W 118.3(2) . . ?
C90 C91 H91 120.8 . . ?
N5 C92 S2 115.51(15) . . ?
N5 C92 N6 120.97(18) . . ?
N6 C92 S2 123.50(15) . . ?
O3 C93 N6 126.43(19) . . ?
O3 C93 C94 119.79(18) . . ?
N6 C93 C94 113.78(17) . . ?
N7 C94 C93 117.48(17) . . ?
N7 C94 C95 120.84(18) . . ?
C95 C94 C93 121.68(18) . . ?
N8 C95 C94 122.82(19) . . ?
N8 C95 H95 118.6 . . ?
C94 C95 H95 118.6 . . ?
N8 C96 H96 118.4 . . ?
N8 C96 C97 123.1(2) . . ?
C97 C96 H96 118.4 . . ?
N7 C97 C96 120.79(19) . . ?
N7 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P05 C19 C20 -14.92(19) . . . . ?
Ru1 P05 C19 C24 167.77(13) . . . . ?
Ru1 P05 C25 C26 115.14(16) . . . . ?
Ru1 P05 C25 C30 -65.26(16) . . . . ?
Ru1 P05 C31 C32 -70.10(19) . . . . ?
Ru1 P05 C31 C36 106.09(17) . . . . ?
Ru1 P07 C1 C2 -0.7(2) . . . . ?
Ru1 P07 C1 C6 179.90(15) . . . . ?
Ru1 P07 C7 C8 48.89(18) . . . . ?
Ru1 P07 C7 C12 -133.67(18) . . . . ?
Ru1 P07 C13 C14 77.39(17) . . . . ?
Ru1 P07 C13 C18 -91.94(17) . . . . ?
Ru1 N2 C43 S1 -178.59(9) . . . . ?
Ru1 N2 C43 N1 0.4(3) . . . . ?
Ru1 N2 C44 O1 -179.76(16) . . . . ?
Ru1 N2 C44 C45 -1.2(2) . . . . ?
Ru1 N3 C45 C44 1.8(2) . . . . ?
Ru1 N3 C45 C46 -179.39(15) . . . . ?
Ru1 N3 C48 C47 179.95(15) . . . . ?
S1 C37 C38 C39 176.38(19) . . . . ?
S1 C37 C42 N1 -1.0(2) . . . . ?
S1 C37 C42 C41 -178.16(19) . . . . ?
P05 C19 C20 C21 -177.57(15) . . . . ?
P05 C19 C24 C23 176.88(15) . . . . ?
P05 C25 C26 C27 179.49(15) . . . . ?
P05 C25 C30 C29 -179.54(16) . . . . ?
P05 C31 C32 C33 179.29(18) . . . . ?
P05 C31 C36 C35 -178.5(2) . . . . ?
P07 C1 C2 C3 -178.64(16) . . . . ?
P07 C1 C6 C5 179.5(2) . . . . ?
P07 C7 C8 C9 -179.09(16) . . . . ?
P07 C7 C12 C11 179.6(2) . . . . ?
P07 C13 C14 C15 -168.92(16) . . . . ?
P07 C13 C18 C17 168.67(18) . . . . ?
O1 C44 C45 N3 178.27(18) . . . . ?
O1 C44 C45 C46 -0.5(3) . . . . ?
N2 C44 C45 N3 -0.4(2) . . . . ?
N2 C44 C45 C46 -179.22(18) . . . . ?
N3 C45 C46 N4 -0.9(3) . . . . ?
N4 C47 C48 N3 -0.1(3) . . . . ?
C1 P07 C7 C8 -80.19(18) . . . . ?
C1 P07 C7 C12 97.3(2) . . . . ?
C1 P07 C13 C14 -155.73(17) . . . . ?
C1 P07 C13 C18 34.93(19) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C7 P07 C1 C2 128.23(18) . . . . ?
C7 P07 C1 C6 -51.2(2) . . . . ?
C7 P07 C13 C14 -49.72(19) . . . . ?
C7 P07 C13 C18 140.94(17) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C7 C12 C11 -3.0(4) . . . . ?
C8 C9 C10 C11 -1.9(4) . . . . ?
C9 C10 C11 C12 2.2(4) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C12 C7 C8 C9 3.3(3) . . . . ?
C13 P07 C1 C2 -122.64(18) . . . . ?
C13 P07 C1 C6 57.9(2) . . . . ?
C13 P07 C7 C8 171.36(16) . . . . ?
C13 P07 C7 C12 -11.2(2) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C13 C18 C17 -0.9(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C19 P05 C25 C26 -118.36(18) . . . . ?
C19 P05 C25 C30 61.24(16) . . . . ?
C19 P05 C31 C32 161.47(18) . . . . ?
C19 P05 C31 C36 -22.3(2) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
C25 P05 C19 C20 -138.59(17) . . . . ?
C25 P05 C19 C24 44.10(17) . . . . ?
C25 P05 C31 C32 57.58(19) . . . . ?
C25 P05 C31 C36 -126.22(18) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
C31 P05 C19 C20 111.86(17) . . . . ?
C31 P05 C19 C24 -65.44(17) . . . . ?
C31 P05 C25 C26 -13.5(2) . . . . ?
C31 P05 C25 C30 166.13(15) . . . . ?
C31 C32 C33 C34 -1.6(4) . . . . ?
C32 C31 C36 C35 -2.2(3) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C36 C31 C32 C33 3.1(3) . . . . ?
C37 S1 C43 N1 -2.77(17) . . . . ?
C37 S1 C43 N2 176.32(18) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
C38 C37 C42 N1 176.0(2) . . . . ?
C38 C37 C42 C41 -1.1(3) . . . . ?
C38 C39 C40 C41 -1.1(4) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 N1 -175.7(2) . . . . ?
C40 C41 C42 C37 1.2(4) . . . . ?
C42 N1 C43 S1 2.7(2) . . . . ?
C42 N1 C43 N2 -176.42(18) . . . . ?
C42 C37 C38 C39 0.0(3) . . . . ?
C43 S1 C37 C38 -174.8(2) . . . . ?
C43 S1 C37 C42 1.97(17) . . . . ?
C43 N1 C42 C37 -1.1(3) . . . . ?
C43 N1 C42 C41 175.9(2) . . . . ?
C43 N2 C44 O1 2.1(3) . . . . ?
C43 N2 C44 C45 -179.29(16) . . . . ?
C44 N2 C43 S1 -0.7(3) . . . . ?
C44 N2 C43 N1 178.35(18) . . . . ?
C44 C45 C46 N4 177.8(2) . . . . ?
C45 N3 C48 C47 -0.7(3) . . . . ?
C46 N4 C47 C48 0.3(3) . . . . ?
C47 N4 C46 C45 0.2(3) . . . . ?
C48 N3 C45 C44 -177.68(17) . . . . ?
C48 N3 C45 C46 1.1(3) . . . . ?
Ru2 P06 C69 C70 64.80(17) . . . . ?
Ru2 P06 C69 C74 -114.77(18) . . . . ?
Ru2 P06 C75 C76 -164.35(14) . . . . ?
Ru2 P06 C75 C80 20.40(19) . . . . ?
Ru2 P06 C81 C82 -109.19(17) . . . . ?
Ru2 P06 C81 C86 67.06(17) . . . . ?
Ru2 P08 C56 C51 124.88(16) . . . . ?
Ru2 P08 C56 C55 -57.33(16) . . . . ?
Ru2 P08 C57 C58 -9.6(2) . . . . ?
Ru2 P08 C57 C62 171.35(14) . . . . ?
Ru2 P08 C63 C64 -71.55(18) . . . . ?
Ru2 P08 C63 C68 104.15(18) . . . . ?
Ru2 N6 C92 S2 -179.25(9) . . . . ?
Ru2 N6 C92 N5 2.4(3) . . . . ?
Ru2 N6 C93 O3 178.45(16) . . . . ?
Ru2 N6 C93 C94 -2.1(2) . . . . ?
Ru2 N7 C94 C93 -1.7(2) . . . . ?
Ru2 N7 C94 C95 177.97(15) . . . . ?
Ru2 N7 C97 C96 -178.55(15) . . . . ?
S2 C87 C88 C89 -178.45(19) . . . . ?
P06 C69 C70 C71 -178.39(17) . . . . ?
P06 C69 C74 C73 177.86(19) . . . . ?
P06 C75 C76 C77 -172.94(17) . . . . ?
P06 C75 C80 C79 173.30(16) . . . . ?
P06 C81 C82 C83 177.26(19) . . . . ?
P06 C81 C86 C85 -177.65(16) . . . . ?
P08 C57 C58 C59 -178.69(17) . . . . ?
P08 C57 C62 C61 178.07(17) . . . . ?
P08 C63 C64 C65 177.12(17) . . . . ?
P08 C63 C68 C67 -176.1(2) . . . . ?
O3 C93 C94 N7 -177.99(18) . . . . ?
O3 C93 C94 C95 2.4(3) . . . . ?
N5 C01W C87 S2 -0.1(2) . . . . ?
N5 C01W C87 C88 -179.4(2) . . . . ?
N5 C01W C91 C90 178.7(2) . . . . ?
N6 C93 C94 N7 2.5(3) . . . . ?
N6 C93 C94 C95 -177.15(18) . . . . ?
N7 C94 C95 N8 0.9(3) . . . . ?
N8 C96 C97 N7 0.4(3) . . . . ?
C01W N5 C92 S2 -0.7(2) . . . . ?
C01W N5 C92 N6 177.77(18) . . . . ?
C01W C87 C88 C89 0.6(3) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
C52 C51 C56 P08 179.17(15) . . . . ?
C52 C51 C56 C55 1.4(3) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C54 C55 C56 P08 -179.35(15) . . . . ?
C54 C55 C56 C51 -1.4(3) . . . . ?
C56 P08 C57 C58 -136.05(18) . . . . ?
C56 P08 C57 C62 44.91(18) . . . . ?
C56 P08 C63 C64 54.67(19) . . . . ?
C56 P08 C63 C68 -129.62(18) . . . . ?
C56 C51 C52 C53 -0.6(3) . . . . ?
C57 P08 C56 C51 -105.83(18) . . . . ?
C57 P08 C56 C55 71.96(16) . . . . ?
C57 P08 C63 C64 158.78(17) . . . . ?
C57 P08 C63 C68 -25.5(2) . . . . ?
C57 C58 C59 C60 0.3(3) . . . . ?
C58 C57 C62 C61 -1.0(3) . . . . ?
C58 C59 C60 C61 -0.3(4) . . . . ?
C59 C60 C61 C62 -0.4(3) . . . . ?
C60 C61 C62 C57 1.0(3) . . . . ?
C62 C57 C58 C59 0.3(3) . . . . ?
C63 P08 C56 C51 -0.30(19) . . . . ?
C63 P08 C56 C55 177.49(15) . . . . ?
C63 P08 C57 C58 116.25(18) . . . . ?
C63 P08 C57 C62 -62.79(18) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C64 C63 C68 C67 -0.4(4) . . . . ?
C64 C65 C66 C67 -0.9(4) . . . . ?
C65 C66 C67 C68 1.9(5) . . . . ?
C66 C67 C68 C63 -1.2(4) . . . . ?
C68 C63 C64 C65 1.3(3) . . . . ?
C69 P06 C75 C76 -39.28(18) . . . . ?
C69 P06 C75 C80 145.46(17) . . . . ?
C69 P06 C81 C82 124.49(18) . . . . ?
C69 P06 C81 C86 -59.25(18) . . . . ?
C69 C70 C71 C72 0.4(3) . . . . ?
C70 C69 C74 C73 -1.7(3) . . . . ?
C70 C71 C72 C73 -1.6(4) . . . . ?
C71 C72 C73 C74 1.1(4) . . . . ?
C72 C73 C74 C69 0.6(4) . . . . ?
C74 C69 C70 C71 1.2(3) . . . . ?
C75 P06 C69 C70 -63.27(17) . . . . ?
C75 P06 C69 C74 117.15(19) . . . . ?
C75 P06 C81 C82 19.74(19) . . . . ?
C75 P06 C81 C86 -164.01(17) . . . . ?
C75 C76 C77 C78 -1.1(4) . . . . ?
C76 C75 C80 C79 -1.9(3) . . . . ?
C76 C77 C78 C79 -0.8(4) . . . . ?
C77 C78 C79 C80 1.3(4) . . . . ?
C78 C79 C80 C75 0.1(3) . . . . ?
C80 C75 C76 C77 2.4(3) . . . . ?
C81 P06 C69 C70 -168.65(16) . . . . ?
C81 P06 C69 C74 11.8(2) . . . . ?
C81 P06 C75 C76 69.40(18) . . . . ?
C81 P06 C75 C80 -105.86(17) . . . . ?
C81 C82 C83 C84 0.5(4) . . . . ?
C82 C81 C86 C85 -1.3(3) . . . . ?
C82 C83 C84 C85 -1.4(4) . . . . ?
C83 C84 C85 C86 1.0(4) . . . . ?
C84 C85 C86 C81 0.4(3) . . . . ?
C86 C81 C82 C83 0.9(3) . . . . ?
C87 S2 C92 N5 0.51(17) . . . . ?
C87 S2 C92 N6 -177.89(18) . . . . ?
C87 C01W C91 C90 0.4(3) . . . . ?
C87 C88 C89 C90 0.1(4) . . . . ?
C88 C89 C90 C91 -0.6(4) . . . . ?
C89 C90 C91 C01W 0.3(4) . . . . ?
C91 C01W C87 S2 178.31(17) . . . . ?
C91 C01W C87 C88 -0.9(3) . . . . ?
C92 S2 C87 C01W -0.18(16) . . . . ?
C92 S2 C87 C88 179.0(2) . . . . ?
C92 N5 C01W C87 0.5(3) . . . . ?
C92 N5 C01W C91 -177.8(2) . . . . ?
C92 N6 C93 O3 -2.5(3) . . . . ?
C92 N6 C93 C94 176.94(17) . . . . ?
C93 N6 C92 S2 1.8(3) . . . . ?
C93 N6 C92 N5 -176.50(18) . . . . ?
C93 C94 C95 N8 -179.4(2) . . . . ?
C94 N7 C97 C96 0.9(3) . . . . ?
C95 N8 C96 C97 -1.1(3) . . . . ?
C96 N8 C95 C94 0.4(3) . . . . ?
C97 N7 C94 C93 178.75(17) . . . . ?
C97 N7 C94 C95 -1.6(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.249 -0.250 0.095 1101 153 '4 DCM'
2 0.751 0.250 0.618 1103 153 '4 DCM'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
