# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
# 
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data_4
_database_code_depnum_ccdc_archive 'CCDC 1048063'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H44 B N6 P2 Ru S 1+, B F4 1-, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H48 B2 Cl4 F4 N6 P2 Ru S'
_chemical_formula_weight         1215.47
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.2188(7)
_cell_length_b                   15.6604(6)
_cell_length_c                   21.8580(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.260(4)
_cell_angle_gamma                90
_cell_volume                     5494.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.4950
_cell_measurement_theta_min      3.5030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26396
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7346
_reflns_number_total             9641
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.036
_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)+(0.0356P)²+0.1994P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C7(H7), C14(H14), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C33(H33), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61),
 C62(H62), C63(H63), C66(H66), C68(H68), C69(H69)
;
_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 0.61116(2) 0.22318(2) 1.10351(2) 0.01611(10) Uani 1 1 d . . . . .
P2 P 0.83203(6) 0.06859(6) 1.04230(5) 0.0203(2) Uani 1 1 d . . . . .
P1 P 0.69275(6) 0.28900(6) 1.18859(5) 0.0203(2) Uani 1 1 d . . . . .
N1 N 0.61748(19) 0.33546(18) 1.04605(14) 0.0199(7) Uani 1 1 d . . . . .
N2 N 0.54472(19) 0.36768(18) 1.01423(14) 0.0203(8) Uani 1 1 d . . . . .
N3 N 0.52850(19) 0.17916(18) 1.02667(14) 0.0179(7) Uani 1 1 d . . . . .
N4 N 0.46792(19) 0.23083(19) 0.99592(15) 0.0219(8) Uani 1 1 d . . . . .
N5 N 0.4976(2) 0.27894(19) 1.13094(15) 0.0218(8) Uani 1 1 d . . . . .
N6 N 0.4438(2) 0.32086(18) 1.08623(15) 0.0226(8) Uani 1 1 d . . . . .
C1 C 0.7061(2) 0.1752(2) 1.07082(17) 0.0177(9) Uani 1 1 d . . . . .
H1 H 0.7231 0.2071 1.0378 0.021 Uiso 1 1 calc R . . . .
C2 C 0.7541(2) 0.1023(2) 1.08685(17) 0.0169(8) Uani 1 1 d . . . . .
C3 C 0.7342(2) 0.0444(2) 1.13269(18) 0.0210(9) Uani 1 1 d . . . . .
H3 H 0.7712 -0.0018 1.1442 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6641(2) 0.0517(2) 1.16129(17) 0.0196(9) Uani 1 1 d . . . . .
C5 C 0.6001(2) 0.1145(2) 1.14873(16) 0.0174(9) Uani 1 1 d . . . . .
C6 C 0.5286(2) 0.0845(2) 1.17405(18) 0.0237(9) Uani 1 1 d . . . . .
H6 H 0.4768 0.1137 1.1682 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5409(3) 0.0105(2) 1.20723(19) 0.0259(10) Uani 1 1 d . . . . .
H7 H 0.4991 -0.0150 1.2275 0.031 Uiso 1 1 calc R . . . .
S1 S 0.63758(7) -0.03179(6) 1.20911(5) 0.0272(3) Uani 1 1 d . . . . .
C67 C 0.6603(2) 0.2756(2) 1.26521(17) 0.0212(9) Uani 1 1 d . . . . .
F4S F 0.85516(18) -0.26235(17) 1.17848(14) 0.0618(9) Uani 1 1 d . . . . .
C10 C 0.7893(2) 0.0016(2) 0.97875(18) 0.0221(9) Uani 1 1 d . . . . .
F3S F 0.82821(17) -0.12469(15) 1.20125(13) 0.0535(8) Uani 1 1 d . . . . .
F2S F 0.7245(2) -0.21330(19) 1.1636(2) 0.1080(17) Uani 1 1 d . . . . .
C14 C 0.8397(3) 0.2206(3) 1.2577(2) 0.0312(10) Uani 1 1 d . . . . .
H14 H 0.8050 0.2015 1.2864 0.037 Uiso 1 1 calc R . . . .
C16 C 0.4609(3) 0.2813(2) 1.18220(18) 0.0244(9) Uani 1 1 d . . . . .
H16 H 0.4841 0.2576 1.2209 0.029 Uiso 1 1 calc R . . . .
F1S F 0.7918(2) -0.2314(2) 1.25915(18) 0.0917(12) Uani 1 1 d . . . . .
C20 C 0.8600(3) 0.2800(3) 0.9404(2) 0.0464(13) Uani 1 1 d . . . . .
H20 H 0.8276 0.3100 0.9076 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5237(2) 0.1056(2) 0.99522(18) 0.0225(9) Uani 1 1 d . . . . .
H21 H 0.5588 0.0576 1.0056 0.027 Uiso 1 1 calc R . . . .
C22 C 0.9763(3) 0.2355(3) 1.2293(2) 0.0386(12) Uani 1 1 d . . . . .
H22 H 1.0349 0.2278 1.2383 0.046 Uiso 1 1 calc R . . . .
C23 C 0.4603(2) 0.1090(2) 0.94519(18) 0.0258(10) Uani 1 1 d . . . . .
H23 H 0.4438 0.0653 0.9159 0.031 Uiso 1 1 calc R . . . .
C24 C 0.9340(2) -0.0727(2) 1.07647(19) 0.0252(10) Uani 1 1 d . . . . .
H24 H 0.9116 -0.0979 1.0381 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6226(3) 0.1823(3) 1.3449(2) 0.0320(11) Uani 1 1 d . . . . .
H25 H 0.6141 0.1262 1.3592 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8564(3) 0.2877(3) 1.1624(2) 0.0301(10) Uani 1 1 d . . . . .
H26 H 0.8332 0.3132 1.1244 0.036 Uiso 1 1 calc R . . . .
C27 C 0.9429(3) 0.0443(3) 1.14806(19) 0.0286(10) Uani 1 1 d . . . . .
H27 H 0.9256 0.0996 1.1588 0.034 Uiso 1 1 calc R . . . .
C28 C 0.6793(3) 0.3814(2) 1.02801(18) 0.0233(9) Uani 1 1 d . . . . .
H28 H 0.7367 0.3733 1.0429 0.028 Uiso 1 1 calc R . . . .
C29 C 0.9416(3) 0.2764(3) 1.1752(2) 0.0380(12) Uani 1 1 d . . . . .
H29 H 0.9766 0.2967 1.1470 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4271(2) 0.1885(2) 0.94732(18) 0.0253(10) Uani 1 1 d . . . . .
H30 H 0.3822 0.2105 0.9190 0.030 Uiso 1 1 calc R . . . .
C33 C 0.9250(3) 0.2063(3) 1.2697(2) 0.0403(12) Uani 1 1 d . . . . .
H33 H 0.9479 0.1763 1.3059 0.048 Uiso 1 1 calc R . . . .
C34 C 0.9094(2) 0.0089(2) 1.09157(18) 0.0188(9) Uani 1 1 d . . . . .
C36 C 0.8779(2) 0.1598(2) 1.00993(19) 0.0239(9) Uani 1 1 d . . . . .
C37 C 0.7160(3) -0.0430(2) 0.9808(2) 0.0298(10) Uani 1 1 d . . . . .
H37 H 0.6870 -0.0364 1.0153 0.036 Uiso 1 1 calc R . . . .
C38 C 0.8042(2) 0.2627(2) 1.20385(18) 0.0238(9) Uani 1 1 d . . . . .
C39 C 1.0008(3) 0.0006(3) 1.1887(2) 0.0331(11) Uani 1 1 d . . . . .
H39 H 1.0239 0.0257 1.2269 0.040 Uiso 1 1 calc R . . . .
C40 C 0.5635(3) 0.4315(2) 0.97688(19) 0.0274(10) Uani 1 1 d . . . . .
H40 H 0.5244 0.4636 0.9496 0.033 Uiso 1 1 calc R . . . .
C41 C 0.6176(3) 0.4487(2) 1.16694(19) 0.0289(10) Uani 1 1 d . . . . .
H41 H 0.5687 0.4162 1.1540 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6934(3) 0.4064(2) 1.18337(18) 0.0258(10) Uani 1 1 d . . . . .
C43 C 0.6462(3) 0.1944(3) 1.28705(19) 0.0289(10) Uani 1 1 d . . . . .
H43 H 0.6529 0.1462 1.2619 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3765(3) 0.3470(2) 1.1106(2) 0.0288(10) Uani 1 1 d . . . . .
H44 H 0.3307 0.3775 1.0891 0.035 Uiso 1 1 calc R . . . .
C45 C 0.8310(3) 0.2036(3) 0.9617(2) 0.0322(11) Uani 1 1 d . . . . .
H45 H 0.7789 0.1812 0.9432 0.039 Uiso 1 1 calc R . . . .
C46 C 0.6483(3) 0.4425(2) 0.98471(19) 0.0285(10) Uani 1 1 d . . . . .
H46 H 0.6790 0.4830 0.9649 0.034 Uiso 1 1 calc R . . . .
C48 C 1.0251(3) -0.0807(3) 1.1730(2) 0.0356(11) Uani 1 1 d . . . . .
H48 H 1.0652 -0.1114 1.2005 0.043 Uiso 1 1 calc R . . . .
C49 C 0.6113(3) 0.2516(3) 1.3816(2) 0.0391(12) Uani 1 1 d . . . . .
H49 H 0.5941 0.2435 1.4210 0.047 Uiso 1 1 calc R . . . .
C50 C 0.6493(3) 0.3454(3) 1.30323(18) 0.0297(10) Uani 1 1 d . . . . .
H50 H 0.6584 0.4017 1.2895 0.036 Uiso 1 1 calc R . . . .
C51 C 0.6250(3) 0.3325(3) 1.3608(2) 0.0378(12) Uani 1 1 d . . . . .
H51 H 0.6178 0.3803 1.3863 0.045 Uiso 1 1 calc R . . . .
C52 C 0.7584(3) 0.5443(3) 1.2025(2) 0.0474(14) Uani 1 1 d . . . . .
H52 H 0.8072 0.5773 1.2145 0.057 Uiso 1 1 calc R . . . .
C53 C 0.6119(3) 0.5365(3) 1.1691(2) 0.0362(12) Uani 1 1 d . . . . .
H53 H 0.5595 0.5638 1.1586 0.043 Uiso 1 1 calc R . . . .
C54 C 0.9550(3) 0.1908(3) 1.0350(2) 0.0326(11) Uani 1 1 d . . . . .
H54 H 0.9883 0.1600 1.0668 0.039 Uiso 1 1 calc R . . . .
C55 C 0.6845(3) -0.0970(3) 0.9330(2) 0.0417(12) Uani 1 1 d . . . . .
H55 H 0.6343 -0.1274 0.9350 0.050 Uiso 1 1 calc R . . . .
C56 C 0.7636(3) 0.4563(3) 1.2011(2) 0.0360(11) Uani 1 1 d . . . . .
H56 H 0.8161 0.4294 1.2124 0.043 Uiso 1 1 calc R . . . .
C57 C 0.3847(3) 0.3226(2) 1.1715(2) 0.0304(10) Uani 1 1 d . . . . .
H57 H 0.3465 0.3319 1.1999 0.036 Uiso 1 1 calc R . . . .
C58 C 0.9840(3) 0.2674(3) 1.0135(2) 0.0453(13) Uani 1 1 d . . . . .
H58 H 1.0370 0.2888 1.0309 0.054 Uiso 1 1 calc R . . . .
B1S B 0.7999(4) -0.2075(3) 1.2000(3) 0.0425(15) Uani 1 1 d . . . . .
B1 B 0.4614(3) 0.3236(3) 1.0184(2) 0.0233(11) Uani 1 1 d . . . . .
H1A H 0.4153 0.3540 0.9918 0.028 Uiso 1 1 calc R . . . .
C61 C 0.9912(3) -0.1169(3) 1.1178(2) 0.0324(11) Uani 1 1 d . . . . .
H61 H 1.0073 -0.1729 1.1078 0.039 Uiso 1 1 calc R . . . .
C62 C 0.8314(3) -0.0085(3) 0.9276(2) 0.0408(12) Uani 1 1 d . . . . .
H62 H 0.8818 0.0216 0.9256 0.049 Uiso 1 1 calc R . . . .
C63 C 0.7254(3) -0.1070(3) 0.8829(2) 0.0536(15) Uani 1 1 d . . . . .
H63 H 0.7035 -0.1441 0.8502 0.064 Uiso 1 1 calc R . . . .
C66 C 0.7993(3) -0.0626(3) 0.8800(2) 0.0576(16) Uani 1 1 d . . . . .
H66 H 0.8277 -0.0694 0.8452 0.069 Uiso 1 1 calc R . . . .
C68 C 0.9362(4) 0.3121(3) 0.9671(2) 0.0511(15) Uani 1 1 d . . . . .
H68 H 0.9555 0.3651 0.9535 0.061 Uiso 1 1 calc R . . . .
C69 C 0.6825(3) 0.5845(3) 1.1866(2) 0.0460(14) Uani 1 1 d . . . . .
H69 H 0.6790 0.6450 1.1877 0.055 Uiso 1 1 calc R . . . .
Cl1S Cl 0.78731(11) 0.72982(13) 1.00810(9) 0.0985(6) Uani 1 1 d . . . . .
Cl2S Cl 0.85277(11) 0.55814(12) 1.02385(11) 0.1096(7) Uani 1 1 d . . . . .
Cl4S Cl 0.97091(12) 0.51548(11) 0.86765(9) 0.0983(6) Uani 1 1 d . . . . .
C1S C 0.8051(4) 0.6423(4) 1.0568(3) 0.091(2) Uani 1 1 d . . . . .
H1SA H 0.7513 0.6225 1.0680 0.109 Uiso 1 1 calc R . . . .
H1SB H 0.8407 0.6601 1.0953 0.109 Uiso 1 1 calc R . . . .
C2S C 0.8719(5) 0.5450(5) 0.8323(4) 0.132(3) Uani 1 1 d . . . . .
H2SA H 0.8621 0.6054 0.8424 0.159 Uiso 1 1 calc R . . . .
H2SB H 0.8700 0.5409 0.7869 0.159 Uiso 1 1 calc R . . . .
Cl3S Cl 0.79244(11) 0.48372(9) 0.85385(8) 0.0803(5) 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 P1 2.3588(10) . ?
Ru1 N1 2.172(3) . ?
Ru1 N3 2.109(3) . ?
Ru1 N5 2.198(3) . ?
Ru1 C1 1.940(4) . ?
Ru1 C5 1.990(4) . ?
P2 C2 1.782(4) . ?
P2 C10 1.798(4) . ?
P2 C34 1.795(4) . ?
P2 C36 1.802(4) . ?
P1 C67 1.838(4) . ?
P1 C38 1.837(4) . ?
P1 C42 1.843(4) . ?
N1 N2 1.377(4) . ?
N1 C28 1.338(5) . ?
N2 C40 1.353(5) . ?
N2 B1 1.531(6) . ?
N3 N4 1.372(4) . ?
N3 C21 1.338(4) . ?
N4 C30 1.344(5) . ?
N4 B1 1.542(5) . ?
N5 N6 1.380(4) . ?
N5 C16 1.343(5) . ?
N6 C44 1.344(5) . ?
N6 B1 1.551(6) . ?
C1 C2 1.398(5) . ?
C2 C3 1.422(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.427(5) . ?
C4 S1 1.766(4) . ?
C5 C6 1.433(5) . ?
C6 C7 1.366(5) . ?
C7 S1 1.697(4) . ?
C67 C43 1.389(5) . ?
C67 C50 1.400(5) . ?
F4S B1S 1.372(6) . ?
C10 C37 1.386(5) . ?
C10 C62 1.399(6) . ?
F3S B1S 1.375(6) . ?
F2S B1S 1.362(6) . ?
C14 C33 1.388(6) . ?
C14 C38 1.399(5) . ?
C16 C57 1.385(5) . ?
F1S B1S 1.370(7) . ?
C20 C45 1.390(6) . ?
C20 C68 1.384(7) . ?
C21 C23 1.390(5) . ?
C22 C29 1.391(6) . ?
C22 C33 1.376(7) . ?
C23 C30 1.360(5) . ?
C24 C34 1.393(5) . ?
C24 C61 1.383(5) . ?
C25 C43 1.385(6) . ?
C25 C49 1.377(6) . ?
C26 C29 1.381(6) . ?
C26 C38 1.382(6) . ?
C27 C34 1.391(5) . ?
C27 C39 1.379(5) . ?
C28 C46 1.388(5) . ?
C36 C45 1.389(5) . ?
C36 C54 1.379(5) . ?
C37 C55 1.383(6) . ?
C39 C48 1.391(6) . ?
C40 C46 1.371(6) . ?
C41 C42 1.397(6) . ?
C41 C53 1.379(5) . ?
C42 C56 1.389(6) . ?
C44 C57 1.373(6) . ?
C48 C61 1.375(6) . ?
C49 C51 1.375(6) . ?
C50 C51 1.386(6) . ?
C52 C56 1.382(6) . ?
C52 C69 1.382(7) . ?
C53 C69 1.377(6) . ?
C54 C58 1.395(6) . ?
C55 C63 1.369(7) . ?
C58 C68 1.375(7) . ?
C62 C66 1.384(6) . ?
C63 C66 1.395(6) . ?
Cl1S C1S 1.733(7) . ?
Cl2S C1S 1.736(6) . ?
Cl4S C2S 1.742(7) . ?
C2S Cl3S 1.725(8) . ?

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 P1 91.98(8) . . ?
N1 Ru1 N5 86.97(12) . . ?
N3 Ru1 P1 172.40(8) . . ?
N3 Ru1 N1 83.19(11) . . ?
N3 Ru1 N5 83.42(12) . . ?
N5 Ru1 P1 90.49(9) . . ?
C1 Ru1 P1 94.28(10) . . ?
C1 Ru1 N1 89.69(14) . . ?
C1 Ru1 N3 91.57(13) . . ?
C1 Ru1 N5 174.27(13) . . ?
C1 Ru1 C5 89.12(15) . . ?
C5 Ru1 P1 93.59(10) . . ?
C5 Ru1 N1 174.38(13) . . ?
C5 Ru1 N3 91.34(13) . . ?
C5 Ru1 N5 93.76(14) . . ?
C2 P2 C10 111.73(18) . . ?
C2 P2 C34 108.41(18) . . ?
C2 P2 C36 110.17(17) . . ?
C10 P2 C36 107.11(19) . . ?
C34 P2 C10 108.57(18) . . ?
C34 P2 C36 110.86(18) . . ?
C67 P1 Ru1 117.83(13) . . ?
C67 P1 C42 100.08(18) . . ?
C38 P1 Ru1 118.12(13) . . ?
C38 P1 C67 102.25(18) . . ?
C38 P1 C42 102.75(18) . . ?
C42 P1 Ru1 113.24(13) . . ?
N2 N1 Ru1 118.7(2) . . ?
C28 N1 Ru1 134.8(3) . . ?
C28 N1 N2 106.1(3) . . ?
N1 N2 B1 120.3(3) . . ?
C40 N2 N1 108.9(3) . . ?
C40 N2 B1 130.2(3) . . ?
N4 N3 Ru1 121.7(2) . . ?
C21 N3 Ru1 132.4(2) . . ?
C21 N3 N4 105.8(3) . . ?
N3 N4 B1 118.5(3) . . ?
C30 N4 N3 109.5(3) . . ?
C30 N4 B1 131.9(3) . . ?
N6 N5 Ru1 117.8(2) . . ?
C16 N5 Ru1 136.7(3) . . ?
C16 N5 N6 105.4(3) . . ?
N5 N6 B1 120.4(3) . . ?
C44 N6 N5 109.3(3) . . ?
C44 N6 B1 130.0(3) . . ?
C2 C1 Ru1 131.8(3) . . ?
C1 C2 P2 121.2(3) . . ?
C1 C2 C3 121.5(4) . . ?
C3 C2 P2 116.5(3) . . ?
C4 C3 C2 123.4(3) . . ?
C3 C4 C5 126.5(4) . . ?
C3 C4 S1 119.6(3) . . ?
C5 C4 S1 113.0(3) . . ?
C4 C5 Ru1 124.7(3) . . ?
C4 C5 C6 107.8(3) . . ?
C6 C5 Ru1 127.4(3) . . ?
C7 C6 C5 114.7(4) . . ?
C6 C7 S1 114.1(3) . . ?
C7 S1 C4 89.96(19) . . ?
C43 C67 P1 120.0(3) . . ?
C43 C67 C50 118.0(4) . . ?
C50 C67 P1 122.0(3) . . ?
C37 C10 P2 120.4(3) . . ?
C37 C10 C62 119.2(4) . . ?
C62 C10 P2 120.3(3) . . ?
C33 C14 C38 120.9(4) . . ?
N5 C16 C57 111.3(4) . . ?
C68 C20 C45 119.7(5) . . ?
N3 C21 C23 110.6(3) . . ?
C33 C22 C29 119.3(4) . . ?
C30 C23 C21 105.1(3) . . ?
C61 C24 C34 119.5(4) . . ?
C49 C25 C43 120.1(4) . . ?
C29 C26 C38 121.4(4) . . ?
C39 C27 C34 121.1(4) . . ?
N1 C28 C46 111.0(4) . . ?
C26 C29 C22 120.1(4) . . ?
N4 C30 C23 109.0(3) . . ?
C22 C33 C14 120.2(4) . . ?
C24 C34 P2 122.3(3) . . ?
C27 C34 P2 118.4(3) . . ?
C27 C34 C24 119.2(3) . . ?
C45 C36 P2 118.5(3) . . ?
C54 C36 P2 121.7(3) . . ?
C54 C36 C45 119.6(4) . . ?
C55 C37 C10 120.6(4) . . ?
C14 C38 P1 122.3(3) . . ?
C26 C38 P1 119.8(3) . . ?
C26 C38 C14 117.9(4) . . ?
C27 C39 C48 119.2(4) . . ?
N2 C40 C46 109.0(3) . . ?
C53 C41 C42 121.6(4) . . ?
C41 C42 P1 118.5(3) . . ?
C56 C42 P1 123.7(3) . . ?
C56 C42 C41 117.5(4) . . ?
C25 C43 C67 121.3(4) . . ?
N6 C44 C57 109.2(4) . . ?
C36 C45 C20 120.3(4) . . ?
C40 C46 C28 104.9(4) . . ?
C61 C48 C39 120.1(4) . . ?
C51 C49 C25 119.4(4) . . ?
C51 C50 C67 120.1(4) . . ?
C49 C51 C50 121.0(4) . . ?
C56 C52 C69 120.2(4) . . ?
C69 C53 C41 119.8(4) . . ?
C36 C54 C58 120.0(4) . . ?
C63 C55 C37 120.3(4) . . ?
C52 C56 C42 121.1(4) . . ?
C44 C57 C16 104.7(4) . . ?
C68 C58 C54 120.3(5) . . ?
F4S B1S F3S 111.4(5) . . ?
F2S B1S F4S 109.5(5) . . ?
F2S B1S F3S 110.1(4) . . ?
F2S B1S F1S 109.5(5) . . ?
F1S B1S F4S 108.0(4) . . ?
F1S B1S F3S 108.4(5) . . ?
N2 B1 N4 107.7(3) . . ?
N2 B1 N6 110.8(3) . . ?
N4 B1 N6 108.0(3) . . ?
C48 C61 C24 120.9(4) . . ?
C66 C62 C10 119.7(4) . . ?
C55 C63 C66 119.9(5) . . ?
C62 C66 C63 120.2(5) . . ?
C58 C68 C20 120.0(4) . . ?
C53 C69 C52 119.8(4) . . ?
Cl1S C1S Cl2S 113.0(4) . . ?
Cl3S C2S Cl4S 114.1(3) . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1048066'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H51 Cl2 O P3 Ru S, 2(C H2 Cl2)'
_chemical_formula_sum            'C63 H55 Cl6 O P3 Ru S'
_chemical_formula_weight         1266.81
_chemical_absolute_configuration ?
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.1210(3)
_cell_length_b                   21.3650(4)
_cell_length_c                   20.9552(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.630(2)
_cell_angle_gamma                90
_cell_volume                     5753.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.3448
_cell_measurement_theta_min      2.7467
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17746
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.636
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.322
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.479
_reflns_Friedel_fraction_full    0.557
_reflns_Friedel_fraction_max     0.412
_reflns_number_gt                8390
_reflns_number_total             10022
_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       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 2481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.026(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10022
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0664P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{C5, S5}
{C8, S8}
3. Restrained distances
 O1-H1A
 0.85 with sigma of 0.01
 C3-H1A
 1.915365 with sigma of 0.02
 Ru1-H1A
 2.907779 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C2SA) \\sim Ueq, Uanis(C2SB) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) = Uanis(S5)
Uanis(C8) = Uanis(S8)
5. Others
 Fixed Sof: C5(0.75) H5(0.75) H6A(0.75) H6B(0.25) H7A(0.75) H7B(0.25) S8(0.75)
 S5(0.25) C8(0.25) H8(0.25) C2SA(0.6) H2SA(0.6) H2SB(0.6) C2SB(0.4) H2SC(0.4)
 H2SD(0.4)
6.a Ternary CH refined with riding coordinates:
 C3(H3)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2SA(H2SA,H2SB), C2SB(H2SC,H2SD)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6A), C6(H6B), C7(H7A), C7(H7B), C112(H112), C113(H113),
 C114(H114), C115(H115), C116(H116), C122(H122), C123(H123), C124(H124),
 C125(H125), C126(H126), C132(H132), C133(H133), C134(H134), C135(H135),
 C136(H136), C212(H212), C213(H213), C214(H214), C215(H215), C216(H216),
 C222(H222), C223(H223), C224(H224), C225(H225), C226(H226), C232(H232),
 C233(H233), C234(H234), C235(H235), C236(H236), C312(H312), C313(H313),
 C314(H314), C315(H315), C316(H316), C322(H322), C323(H323), C324(H324),
 C325(H325), C326(H326), C332(H332), C333(H333), C334(H334), C335(H335),
 C336(H336), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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 -0.71613(3) -2.23444(2) 0.25808(2) 0.01353(12) Uani 1 1 d D . . . .
P1 P -0.84064(13) -2.30973(7) 0.22480(8) 0.0155(3) Uani 1 1 d . . . . .
P2 P -0.81337(13) -2.14695(8) 0.25554(8) 0.0153(3) Uani 1 1 d . . . . .
P3 P -0.58319(13) -2.23366(8) 0.07438(8) 0.0184(3) Uani 1 1 d . . . . .
C1 C -0.6897(5) -2.2218(3) 0.1702(3) 0.0159(13) Uani 1 1 d . . . . .
H1 H -0.7281 -2.1923 0.1428 0.019 Uiso 1 1 calc R . . . .
C2 C -0.6154(5) -2.2560(3) 0.1493(3) 0.0161(13) Uani 1 1 d . . . . .
C3 C -0.5642(6) -2.3096(3) 0.1911(3) 0.0226(15) Uani 1 1 d D . . . .
H3 H -0.5997 -2.3478 0.1724 0.027 Uiso 1 1 calc R . . . .
C4 C -0.4504(6) -2.3218(3) 0.1981(3) 0.0222(15) Uani 1 1 d . . . . .
C5 C -0.4052(4) -2.3889(3) 0.1922(3) 0.0432(13) Uani 0.75 1 d . . P A 1
H5 H -0.4392 -2.4268 0.1814 0.052 Uiso 0.75 1 calc R . P A 1
C6 C -0.2907(7) -2.3743(4) 0.2090(5) 0.045(2) Uani 1 1 d . . . . .
H6A H -0.2417 -2.4056 0.2085 0.055 Uiso 0.75 1 calc R . P A 1
H6B H -0.2417 -2.4056 0.2085 0.055 Uiso 0.25 1 calc R . P A 2
C7 C -0.2604(7) -2.3153(4) 0.2246(4) 0.042(2) Uani 1 1 d . . . . .
H7A H -0.1911 -2.3034 0.2377 0.051 Uiso 0.75 1 calc R . P A 1
H7B H -0.1911 -2.3034 0.2377 0.051 Uiso 0.25 1 calc R . P A 2
C111 C -0.7725(5) -2.3818(3) 0.2106(3) 0.0188(14) Uani 1 1 d . . . . .
C112 C -0.7115(8) -2.4121(3) 0.2646(5) 0.0325(18) Uani 1 1 d . . . . .
H112 H -0.7112 -2.3970 0.3063 0.039 Uiso 1 1 calc R . . . .
C113 C -0.6519(7) -2.4638(4) 0.2569(5) 0.043(2) Uani 1 1 d . . . . .
H113 H -0.6124 -2.4841 0.2928 0.051 Uiso 1 1 calc R . . . .
C114 C -0.6527(8) -2.4849(4) 0.1932(5) 0.046(2) Uani 1 1 d . . . . .
H114 H -0.6133 -2.5198 0.1872 0.055 Uiso 1 1 calc R . . . .
C115 C -0.7105(7) -2.4551(4) 0.1392(5) 0.041(2) Uani 1 1 d . . . . .
H115 H -0.7076 -2.4690 0.0976 0.049 Uiso 1 1 calc R . . . .
C116 C -0.7729(6) -2.4046(3) 0.1474(4) 0.0287(17) Uani 1 1 d . . . . .
H116 H -0.8147 -2.3858 0.1114 0.034 Uiso 1 1 calc R . . . .
C121 C -0.9388(5) -2.3025(3) 0.1491(3) 0.0154(13) Uani 1 1 d . . . . .
C122 C -1.0405(6) -2.3249(4) 0.1424(4) 0.0294(17) Uani 1 1 d . . . . .
H122 H -1.0595 -2.3455 0.1774 0.035 Uiso 1 1 calc R . . . .
C123 C -1.1124(6) -2.3175(4) 0.0866(4) 0.039(2) Uani 1 1 d . . . . .
H123 H -1.1798 -2.3321 0.0846 0.047 Uiso 1 1 calc R . . . .
C124 C -1.0879(7) -2.2888(4) 0.0328(4) 0.0359(19) Uani 1 1 d . . . . .
H124 H -1.1376 -2.2838 -0.0053 0.043 Uiso 1 1 calc R . . . .
C125 C -0.9884(7) -2.2680(4) 0.0372(4) 0.038(2) Uani 1 1 d . . . . .
H125 H -0.9700 -2.2492 0.0011 0.046 Uiso 1 1 calc R . . . .
C126 C -0.9142(7) -2.2743(4) 0.0941(4) 0.036(2) Uani 1 1 d . . . . .
H126 H -0.8471 -2.2595 0.0957 0.044 Uiso 1 1 calc R . . . .
C131 C -0.9210(5) -2.3372(3) 0.2820(3) 0.0188(14) Uani 1 1 d . . . . .
C132 C -0.9571(6) -2.2935(4) 0.3205(3) 0.0257(16) Uani 1 1 d . . . . .
H132 H -0.9315 -2.2527 0.3229 0.031 Uiso 1 1 calc R . . . .
C133 C -1.0325(7) -2.3107(4) 0.3560(4) 0.038(2) Uani 1 1 d . . . . .
H133 H -1.0568 -2.2815 0.3822 0.046 Uiso 1 1 calc R . . . .
C134 C -1.0710(7) -2.3714(4) 0.3522(4) 0.0358(19) Uani 1 1 d . . . . .
H134 H -1.1218 -2.3827 0.3752 0.043 Uiso 1 1 calc R . . . .
C135 C -1.0341(7) -2.4141(4) 0.3148(4) 0.034(2) Uani 1 1 d . . . . .
H135 H -1.0596 -2.4548 0.3126 0.040 Uiso 1 1 calc R . . . .
C136 C -0.9598(7) -2.3984(3) 0.2799(3) 0.0294(17) Uani 1 1 d . . . . .
H136 H -0.9351 -2.4285 0.2548 0.035 Uiso 1 1 calc R . . . .
C211 C -0.8043(6) -2.0926(3) 0.1882(3) 0.0195(14) Uani 1 1 d . . . . .
C212 C -0.7043(6) -2.0683(3) 0.1875(3) 0.0237(15) Uani 1 1 d . . . . .
H212 H -0.6470 -2.0820 0.2180 0.028 Uiso 1 1 calc R . . . .
C213 C -0.6913(8) -2.0237(3) 0.1410(4) 0.038(2) Uani 1 1 d . . . . .
H213 H -0.6256 -2.0070 0.1420 0.046 Uiso 1 1 calc R . . . .
C214 C -0.7730(8) -2.0042(4) 0.0943(4) 0.039(2) Uani 1 1 d . . . . .
H214 H -0.7629 -1.9743 0.0638 0.046 Uiso 1 1 calc R . . . .
C215 C -0.8722(7) -2.0293(3) 0.0923(4) 0.0337(18) Uani 1 1 d . . . . .
H215 H -0.9282 -2.0174 0.0599 0.040 Uiso 1 1 calc R . . . .
C216 C -0.8855(7) -2.0729(3) 0.1403(3) 0.0291(17) Uani 1 1 d . . . . .
H216 H -0.9516 -2.0889 0.1396 0.035 Uiso 1 1 calc R . . . .
C221 C -0.7715(5) -2.0906(3) 0.3226(3) 0.0180(14) Uani 1 1 d . . . . .
C222 C -0.8057(6) -2.0277(3) 0.3158(3) 0.0249(15) Uani 1 1 d . . . . .
H222 H -0.8485 -2.0152 0.2769 0.030 Uiso 1 1 calc R . . . .
C223 C -0.7782(7) -1.9854(4) 0.3639(4) 0.0319(18) Uani 1 1 d . . . . .
H223 H -0.8030 -1.9446 0.3582 0.038 Uiso 1 1 calc R . . . .
C224 C -0.7132(6) -2.0026(4) 0.4216(4) 0.0293(18) Uani 1 1 d . . . . .
H224 H -0.6934 -1.9734 0.4547 0.035 Uiso 1 1 calc R . . . .
C225 C -0.6775(6) -2.0641(4) 0.4299(3) 0.0275(16) Uani 1 1 d . . . . .
H225 H -0.6339 -2.0760 0.4686 0.033 Uiso 1 1 calc R . . . .
C226 C -0.7064(5) -2.1070(3) 0.3810(3) 0.0220(15) Uani 1 1 d . . . . .
H226 H -0.6820 -2.1479 0.3870 0.026 Uiso 1 1 calc R . . . .
C231 C -0.9540(5) -2.1481(3) 0.2547(3) 0.0196(14) Uani 1 1 d . . . . .
C232 C -0.9915(6) -2.1293(3) 0.3092(4) 0.0252(16) Uani 1 1 d . . . . .
H232 H -0.9451 -2.1147 0.3456 0.030 Uiso 1 1 calc R . . . .
C233 C -1.0972(6) -2.1320(4) 0.3103(4) 0.0331(18) Uani 1 1 d . . . . .
H233 H -1.1209 -2.1207 0.3476 0.040 Uiso 1 1 calc R . . . .
C234 C -1.1669(6) -2.1518(4) 0.2550(4) 0.037(2) Uani 1 1 d . . . . .
H234 H -1.2379 -2.1518 0.2545 0.045 Uiso 1 1 calc R . . . .
C235 C -1.1319(6) -2.1712(4) 0.2017(4) 0.0338(18) Uani 1 1 d . . . . .
H235 H -1.1787 -2.1852 0.1651 0.041 Uiso 1 1 calc R . . . .
C236 C -1.0244(6) -2.1701(3) 0.2018(4) 0.0269(16) Uani 1 1 d . . . . .
H236 H -1.0007 -2.1846 0.1655 0.032 Uiso 1 1 calc R . . . .
C311 C -0.5117(6) -2.1613(3) 0.0816(4) 0.0267(16) Uani 1 1 d . . . . .
C312 C -0.4961(7) -2.1309(4) 0.0257(4) 0.041(2) Uani 1 1 d . . . . .
H312 H -0.5150 -2.1507 -0.0145 0.050 Uiso 1 1 calc R . . . .
C313 C -0.4531(9) -2.0718(5) 0.0288(5) 0.062(3) Uani 1 1 d . . . . .
H313 H -0.4452 -2.0509 -0.0088 0.074 Uiso 1 1 calc R . . . .
C314 C -0.4223(8) -2.0447(4) 0.0891(5) 0.055(3) Uani 1 1 d . . . . .
H314 H -0.3943 -2.0046 0.0915 0.066 Uiso 1 1 calc R . . . .
C315 C -0.4311(7) -2.0745(4) 0.1458(5) 0.041(2) Uani 1 1 d . . . . .
H315 H -0.4056 -2.0562 0.1861 0.049 Uiso 1 1 calc R . . . .
C316 C -0.4793(6) -2.1331(3) 0.1412(4) 0.0267(16) Uani 1 1 d . . . . .
H316 H -0.4895 -2.1532 0.1788 0.032 Uiso 1 1 calc R . . . .
C321 C -0.5152(6) -2.2947(3) 0.0410(3) 0.0229(15) Uani 1 1 d . . . . .
C322 C -0.5596(7) -2.3545(4) 0.0364(4) 0.0294(17) Uani 1 1 d . . . . .
H322 H -0.6187 -2.3623 0.0532 0.035 Uiso 1 1 calc R . . . .
C323 C -0.5154(8) -2.4014(4) 0.0068(4) 0.041(2) Uani 1 1 d . . . . .
H323 H -0.5446 -2.4412 0.0036 0.049 Uiso 1 1 calc R . . . .
C324 C -0.4272(8) -2.3901(5) -0.0185(4) 0.046(3) Uani 1 1 d . . . . .
H324 H -0.3983 -2.4223 -0.0390 0.055 Uiso 1 1 calc R . . . .
C325 C -0.3838(7) -2.3339(5) -0.0137(4) 0.043(2) Uani 1 1 d . . . . .
H325 H -0.3240 -2.3274 -0.0303 0.051 Uiso 1 1 calc R . . . .
C326 C -0.4265(6) -2.2836(4) 0.0161(4) 0.0341(18) Uani 1 1 d . . . . .
H326 H -0.3960 -2.2441 0.0190 0.041 Uiso 1 1 calc R . . . .
C331 C -0.6963(6) -2.2166(3) 0.0113(3) 0.0204(14) Uani 1 1 d . . . . .
C332 C -0.7331(6) -2.2572(3) -0.0401(3) 0.0253(15) Uani 1 1 d . . . . .
H332 H -0.7001 -2.2954 -0.0422 0.030 Uiso 1 1 calc R . . . .
C333 C -0.8185(7) -2.2415(4) -0.0886(4) 0.0359(19) Uani 1 1 d . . . . .
H333 H -0.8418 -2.2691 -0.1227 0.043 Uiso 1 1 calc R . . . .
C334 C -0.8688(7) -2.1847(4) -0.0862(4) 0.0349(19) Uani 1 1 d . . . . .
H334 H -0.9267 -2.1741 -0.1178 0.042 Uiso 1 1 calc R . . . .
C335 C -0.8297(7) -2.1432(4) -0.0340(4) 0.0337(18) Uani 1 1 d . . . . .
H335 H -0.8614 -2.1045 -0.0324 0.040 Uiso 1 1 calc R . . . .
C336 C -0.7474(6) -2.1586(3) 0.0135(3) 0.0256(16) Uani 1 1 d . . . . .
H336 H -0.7243 -2.1309 0.0476 0.031 Uiso 1 1 calc R . . . .
S8 S -0.35997(19) -2.26542(13) 0.21790(14) 0.0381(6) Uani 0.75 1 d . . P A 1
O1 O -0.5896(3) -2.3023(2) 0.2552(2) 0.0173(9) Uani 1 1 d D . . . .
H1A H -0.537(3) -2.314(3) 0.2834(11) 0.026 Uiso 1 1 d DR . . . .
Cl1 Cl -0.55287(13) -2.17446(8) 0.29845(8) 0.0219(4) Uani 1 1 d . . . . .
Cl2 Cl -0.70817(14) -2.26883(8) 0.37314(8) 0.0263(4) Uani 1 1 d . . . . .
C1S C -0.9123(8) -2.5649(6) 0.3964(4) 0.059(3) Uani 1 1 d . . . . .
H1SA H -0.9565 -2.5286 0.3966 0.071 Uiso 1 1 calc R . . . .
H1SB H -0.9566 -2.6001 0.3801 0.071 Uiso 1 1 calc R . . . .
Cl1A Cl -0.8499(4) -2.58062(17) 0.47463(15) 0.1025(14) Uani 1 1 d . . . . .
Cl1B Cl -0.8281(2) -2.55093(17) 0.34379(16) 0.0770(9) Uani 1 1 d . . . . .
Cl2A Cl -1.1686(4) -2.0993(2) 0.03917(19) 0.1318(19) Uani 1 1 d . . . . .
Cl2B Cl -1.0792(3) -2.05531(16) -0.07014(18) 0.0998(14) Uani 1 1 d . . . . .
S5 S -0.4052(4) -2.3889(3) 0.1922(3) 0.0432(13) Uani 0.25 1 d . . P A 2
C8 C -0.35997(19) -2.26542(13) 0.21790(14) 0.0381(6) Uani 0.25 1 d . . P A 2
H8 H -0.3640 -2.2223 0.2232 0.046 Uiso 0.25 1 calc R . P A 2
C2SA C -1.1824(19) -2.0865(12) -0.0446(11) 0.091(7) Uani 0.6 1 d . U P B 1
H2SA H -1.1989 -2.1263 -0.0667 0.109 Uiso 0.6 1 calc R . P B 1
H2SB H -1.2416 -2.0591 -0.0586 0.109 Uiso 0.6 1 calc R . P B 1
C2SB C -1.095(3) -2.1185(14) -0.0142(16) 0.075(8) Uani 0.4 1 d . U P B 2
H2SC H -1.1263 -2.1542 -0.0394 0.090 Uiso 0.4 1 calc R . P B 2
H2SD H -1.0270 -2.1311 0.0096 0.090 Uiso 0.4 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.2985(17) . ?
Ru1 P2 2.2577(17) . ?
Ru1 C1 1.959(6) . ?
Ru1 O1 2.214(4) . ?
Ru1 Cl1 2.4931(17) . ?
Ru1 Cl2 2.5025(16) . ?
P1 C111 1.834(7) . ?
P1 C121 1.836(7) . ?
P1 C131 1.845(6) . ?
P2 C211 1.849(6) . ?
P2 C221 1.847(6) . ?
P2 C231 1.843(7) . ?
P3 C2 1.772(6) . ?
P3 C311 1.799(7) . ?
P3 C321 1.799(7) . ?
P3 C331 1.815(7) . ?
C1 C2 1.359(9) . ?
C2 C3 1.514(10) . ?
C3 C4 1.494(10) . ?
C3 O1 1.457(8) . ?
C4 C5 1.566(9) . ?
C4 S8 1.683(8) . ?
C5 C6 1.505(10) . ?
C6 C7 1.341(12) . ?
C7 S8 1.670(9) . ?
C111 C112 1.406(12) . ?
C111 C116 1.409(10) . ?
C112 C113 1.382(11) . ?
C113 C114 1.407(13) . ?
C114 C115 1.383(14) . ?
C115 C116 1.386(10) . ?
C121 C122 1.398(10) . ?
C121 C126 1.395(9) . ?
C122 C123 1.357(10) . ?
C123 C124 1.376(11) . ?
C124 C125 1.365(12) . ?
C125 C126 1.387(11) . ?
C131 C132 1.380(10) . ?
C131 C136 1.399(9) . ?
C132 C133 1.403(10) . ?
C133 C134 1.388(11) . ?
C134 C135 1.354(12) . ?
C135 C136 1.372(11) . ?
C211 C212 1.414(10) . ?
C211 C216 1.375(10) . ?
C212 C213 1.396(10) . ?
C213 C214 1.364(13) . ?
C214 C215 1.400(13) . ?
C215 C216 1.407(10) . ?
C221 C222 1.415(10) . ?
C221 C226 1.389(10) . ?
C222 C223 1.349(10) . ?
C223 C224 1.383(11) . ?
C224 C225 1.393(11) . ?
C225 C226 1.371(10) . ?
C231 C232 1.389(9) . ?
C231 C236 1.376(10) . ?
C232 C233 1.393(10) . ?
C233 C234 1.390(12) . ?
C234 C235 1.354(11) . ?
C235 C236 1.411(11) . ?
C311 C312 1.391(10) . ?
C311 C316 1.375(10) . ?
C312 C313 1.378(12) . ?
C313 C314 1.374(14) . ?
C314 C315 1.374(13) . ?
C315 C316 1.397(10) . ?
C321 C322 1.400(11) . ?
C321 C326 1.388(11) . ?
C322 C323 1.366(10) . ?
C323 C324 1.387(14) . ?
C324 C325 1.324(14) . ?
C325 C326 1.416(12) . ?
C331 C332 1.392(10) . ?
C331 C336 1.414(9) . ?
C332 C333 1.393(11) . ?
C333 C334 1.387(12) . ?
C334 C335 1.421(11) . ?
C335 C336 1.353(11) . ?
C1S Cl1A 1.711(11) . ?
C1S Cl1B 1.737(9) . ?
Cl2A C2SA 1.75(2) . ?
Cl2A C2SB 1.67(3) . ?
Cl2B C2SA 1.69(3) . ?
Cl2B C2SB 1.83(3) . ?

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 Cl1 166.45(6) . . ?
P1 Ru1 Cl2 88.62(6) . . ?
P2 Ru1 P1 102.04(7) . . ?
P2 Ru1 Cl1 91.45(6) . . ?
P2 Ru1 Cl2 100.34(6) . . ?
C1 Ru1 P1 93.49(18) . . ?
C1 Ru1 P2 94.0(2) . . ?
C1 Ru1 O1 77.8(2) . . ?
C1 Ru1 Cl1 86.87(18) . . ?
C1 Ru1 Cl2 164.7(2) . . ?
O1 Ru1 P1 91.41(13) . . ?
O1 Ru1 P2 164.74(13) . . ?
O1 Ru1 Cl1 75.40(13) . . ?
O1 Ru1 Cl2 87.02(12) . . ?
Cl1 Ru1 Cl2 87.58(6) . . ?
C111 P1 Ru1 107.3(2) . . ?
C111 P1 C121 102.1(3) . . ?
C111 P1 C131 101.5(3) . . ?
C121 P1 Ru1 122.3(2) . . ?
C121 P1 C131 101.2(3) . . ?
C131 P1 Ru1 119.4(2) . . ?
C211 P2 Ru1 114.5(2) . . ?
C221 P2 Ru1 116.2(2) . . ?
C221 P2 C211 96.7(3) . . ?
C231 P2 Ru1 123.4(2) . . ?
C231 P2 C211 102.7(3) . . ?
C231 P2 C221 99.1(3) . . ?
C2 P3 C311 111.7(3) . . ?
C2 P3 C321 112.0(3) . . ?
C2 P3 C331 113.1(3) . . ?
C311 P3 C321 111.4(3) . . ?
C311 P3 C331 103.0(3) . . ?
C321 P3 C331 105.1(3) . . ?
C2 C1 Ru1 120.2(5) . . ?
C1 C2 P3 117.1(5) . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 P3 123.9(5) . . ?
C4 C3 C2 120.4(6) . . ?
O1 C3 C2 107.1(5) . . ?
O1 C3 C4 109.7(5) . . ?
C3 C4 C5 122.6(6) . . ?
C3 C4 S8 122.8(5) . . ?
C5 C4 S8 114.5(5) . . ?
C6 C5 C4 99.6(5) . . ?
C7 C6 C5 119.0(7) . . ?
C6 C7 S8 113.0(7) . . ?
C112 C111 P1 118.2(5) . . ?
C112 C111 C116 119.4(7) . . ?
C116 C111 P1 122.2(5) . . ?
C113 C112 C111 121.2(8) . . ?
C112 C113 C114 118.1(9) . . ?
C115 C114 C113 121.7(8) . . ?
C114 C115 C116 119.8(8) . . ?
C115 C116 C111 119.7(8) . . ?
C122 C121 P1 123.2(5) . . ?
C126 C121 P1 120.7(5) . . ?
C126 C121 C122 116.1(6) . . ?
C123 C122 C121 122.1(7) . . ?
C122 C123 C124 121.4(7) . . ?
C125 C124 C123 118.0(7) . . ?
C124 C125 C126 121.5(7) . . ?
C125 C126 C121 120.9(7) . . ?
C132 C131 P1 118.2(5) . . ?
C132 C131 C136 119.1(6) . . ?
C136 C131 P1 122.0(5) . . ?
C131 C132 C133 119.6(7) . . ?
C134 C133 C132 120.2(8) . . ?
C135 C134 C133 119.5(7) . . ?
C134 C135 C136 121.3(7) . . ?
C135 C136 C131 120.3(7) . . ?
C212 C211 P2 116.2(5) . . ?
C216 C211 P2 126.2(6) . . ?
C216 C211 C212 117.6(6) . . ?
C213 C212 C211 120.1(7) . . ?
C214 C213 C212 121.4(8) . . ?
C213 C214 C215 119.6(7) . . ?
C214 C215 C216 118.8(8) . . ?
C211 C216 C215 122.4(8) . . ?
C222 C221 P2 120.2(5) . . ?
C226 C221 P2 122.8(5) . . ?
C226 C221 C222 117.1(6) . . ?
C223 C222 C221 122.0(7) . . ?
C222 C223 C224 120.0(7) . . ?
C223 C224 C225 119.5(7) . . ?
C226 C225 C224 120.2(7) . . ?
C225 C226 C221 121.2(7) . . ?
C232 C231 P2 120.6(5) . . ?
C236 C231 P2 121.3(5) . . ?
C236 C231 C232 118.1(6) . . ?
C231 C232 C233 121.3(7) . . ?
C234 C233 C232 119.3(7) . . ?
C235 C234 C233 120.3(7) . . ?
C234 C235 C236 120.0(7) . . ?
C231 C236 C235 120.9(7) . . ?
C312 C311 P3 119.6(6) . . ?
C316 C311 P3 120.9(5) . . ?
C316 C311 C312 119.3(7) . . ?
C313 C312 C311 121.1(8) . . ?
C314 C313 C312 118.1(8) . . ?
C313 C314 C315 122.6(8) . . ?
C314 C315 C316 118.2(8) . . ?
C311 C316 C315 120.5(7) . . ?
C322 C321 P3 117.2(6) . . ?
C326 C321 P3 122.7(6) . . ?
C326 C321 C322 119.9(7) . . ?
C323 C322 C321 119.5(8) . . ?
C322 C323 C324 120.6(9) . . ?
C325 C324 C323 120.5(8) . . ?
C324 C325 C326 121.3(8) . . ?
C321 C326 C325 118.2(8) . . ?
C332 C331 P3 122.9(5) . . ?
C332 C331 C336 118.6(7) . . ?
C336 C331 P3 118.4(5) . . ?
C331 C332 C333 121.1(7) . . ?
C334 C333 C332 120.2(7) . . ?
C333 C334 C335 118.2(8) . . ?
C336 C335 C334 121.7(7) . . ?
C335 C336 C331 120.1(7) . . ?
C7 S8 C4 93.7(4) . . ?
C3 O1 Ru1 114.0(4) . . ?
Cl1A C1S Cl1B 113.5(6) . . ?
Cl2B C2SA Cl2A 116.8(14) . . ?
Cl2A C2SB Cl2B 113.9(17) . . ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1048067'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2015-12-01 downloaded from the CCDC.
;
_audit_creation_date             2015-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C52 H44 B N6 O2 P2 Ru S, C H2 Cl2 1+, B F4 1-, 2.5(O H2), 0.5(C6 H6)'
_chemical_formula_sum            'C56 H54 B2 Cl2 F4 N6 O4.50 P2 Ru S'
_chemical_formula_weight         1246.64
_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'
B B 0.0013 0.0007 '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'
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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   42.420(2)
_cell_length_b                   16.0779(8)
_cell_length_c                   19.2499(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.694(6)
_cell_angle_gamma                90
_cell_volume                     12022.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      24.2250
_cell_measurement_theta_min      3.2940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99707
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56423
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7860
_reflns_number_total             10556
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.082
_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)+(0.0710P)²+42.3321P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1759
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: F2B(0.5) F0(0.5) B1B(0.5) O21(0.25) F4(0.5) F2A(0.5) B1A(0.5)
 O0A(0.5) O0AA(0.5) C2S(0.5) H2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5)
 C7S(0.5) H7S(0.5) C6S(0.5) H6S(0.5) C5S(0.5) H5S(0.5) O1AA(0.5) O2AA(0.5)
 O3AA(0.25)
4.a Ternary CH refined with riding coordinates:
 B1(H1a)
4.b Secondary CH2 refined with riding coordinates:
 C1S(H1Sa,H1Sb)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C3(H3),
 C1(H1), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C44(H44), C45(H45), C49(H49), C51(H51), C52(H52),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C67(H67),
 C69(H69), C70(H70), C100(H100), C14(H14), C7AA(H7AA), C11(H11), C15(H15),
 C10(H10), C13(H13), C12(H12), C9(H9), C16(H16), C2S(H2S), C3S(H3S), C4S(H4S),
 C7S(H7S), C6S(H6S), C5S(H5S)
;
_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 0.62651(2) 0.90367(3) 0.79735(2) 0.02476(14) Uani 1 1 d . . . . .
P1 P 0.59119(3) 0.89829(9) 0.66585(7) 0.0280(3) Uani 1 1 d . . . . .
S1 S 0.68490(4) 1.13165(9) 0.77420(8) 0.0348(4) Uani 1 1 d . . . . .
P2 P 0.72777(4) 0.81980(9) 0.77500(8) 0.0303(3) Uani 1 1 d . . . . .
N5 N 0.65286(11) 0.9076(3) 0.9169(2) 0.0303(10) Uani 1 1 d . . . . .
C6 C 0.63762(15) 1.0916(4) 0.8171(3) 0.0352(14) Uani 1 1 d . . . . .
H6 H 0.6203 1.0951 0.8364 0.042 Uiso 1 1 calc R . . . .
O2 O 0.71983(11) 1.1415(3) 0.8284(3) 0.0593(13) Uani 1 1 d . . . . .
C2 C 0.69120(13) 0.8820(3) 0.7651(3) 0.0272(12) Uani 1 1 d . . . . .
C5 C 0.64580(13) 1.0107(3) 0.7899(3) 0.0274(12) Uani 1 1 d . . . . .
O1 O 0.67516(12) 1.1721(2) 0.7021(2) 0.0484(11) Uani 1 1 d . U . . .
C108 C 0.56960(13) 0.9974(4) 0.6281(3) 0.0294(13) Uani 1 1 d . . . . .
C7 C 0.65529(15) 1.1585(4) 0.8136(3) 0.0353(14) Uani 1 1 d . . . . .
H7 H 0.6524 1.2127 0.8298 0.042 Uiso 1 1 calc R . . . .
C18 C 0.53935(18) 1.1526(4) 0.5814(3) 0.0477(17) Uani 1 1 d . . . . .
H18 H 0.5291 1.2057 0.5668 0.057 Uiso 1 1 calc R . . . .
C19 C 0.71211(17) 0.6696(4) 0.8252(4) 0.0473(16) Uani 1 1 d . . . . .
H19 H 0.7172 0.6964 0.8725 0.057 Uiso 1 1 calc R . . . .
C20 C 0.55570(14) 0.8234(4) 0.6403(3) 0.0347(13) Uani 1 1 d . . . . .
C21 C 0.69712(19) 0.5908(4) 0.6879(4) 0.0573(19) Uani 1 1 d . . . . .
H21 H 0.6919 0.5635 0.6408 0.069 Uiso 1 1 calc R . . . .
C22 C 0.53409(14) 1.0061(4) 0.5974(3) 0.0371(14) Uani 1 1 d . . . . .
H22 H 0.5200 0.9586 0.5919 0.044 Uiso 1 1 calc R . . . .
C23 C 0.71708(13) 0.7117(3) 0.7670(3) 0.0330(13) Uani 1 1 d . . . . .
C24 C 0.62237(19) 0.8933(4) 0.4892(4) 0.0538(18) Uani 1 1 d . . . . .
H24 H 0.6221 0.9297 0.4501 0.065 Uiso 1 1 calc R . . . .
C3 C 0.69388(14) 0.9669(3) 0.7537(3) 0.0327(13) Uani 1 1 d . . . . .
H3 H 0.7110 0.9851 0.7371 0.039 Uiso 1 1 calc R . . . .
C1 C 0.66536(12) 0.8500(3) 0.7855(3) 0.0257(12) Uani 1 1 d . . . . .
H1 H 0.6670 0.7919 0.7952 0.031 Uiso 1 1 calc R . . . .
C28 C 0.61136(13) 0.8697(4) 0.6009(3) 0.0318(13) Uani 1 1 d . . . . .
C29 C 0.76401(15) 0.9187(4) 0.8991(4) 0.0446(16) Uani 1 1 d . . . . .
H29 H 0.7475 0.9603 0.8732 0.053 Uiso 1 1 calc R . . . .
C30 C 0.79051(16) 0.9374(4) 0.9687(4) 0.0506(17) Uani 1 1 d . . . . .
H30 H 0.7922 0.9913 0.9901 0.061 Uiso 1 1 calc R . . . .
C31 C 0.76130(14) 0.8411(4) 0.8671(3) 0.0352(13) Uani 1 1 d . . . . .
C32 C 0.62644(14) 0.7915(4) 0.6079(3) 0.0362(14) Uani 1 1 d . . . . .
H32 H 0.6290 0.7573 0.6501 0.043 Uiso 1 1 calc R . . . .
C33 C 0.58950(14) 1.0674(4) 0.6329(3) 0.0337(13) Uani 1 1 d . . . . .
H33 H 0.6138 1.0624 0.6529 0.040 Uiso 1 1 calc R . . . .
C34 C 0.50111(19) 0.7111(5) 0.6022(4) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.4829 0.6721 0.5904 0.077 Uiso 1 1 calc R . . . .
C36 C 0.6998(2) 0.5892(4) 0.8141(5) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.6968 0.5602 0.8540 0.074 Uiso 1 1 calc R . . . .
C37 C 0.51903(16) 1.0834(4) 0.5747(3) 0.0465(17) Uani 1 1 d . . . . .
H37 H 0.4947 1.0888 0.5545 0.056 Uiso 1 1 calc R . . . .
C38 C 0.60936(16) 0.9200(4) 0.5414(3) 0.0428(15) Uani 1 1 d . . . . .
H38 H 0.5990 0.9734 0.5358 0.051 Uiso 1 1 calc R . . . .
C4 C 0.67281(13) 1.0257(3) 0.7653(3) 0.0290(12) Uani 1 1 d . . . . .
C40 C 0.71850(18) 0.8635(4) 0.6300(4) 0.0476(16) Uani 1 1 d . . . . .
H40 H 0.6948 0.8681 0.6202 0.057 Uiso 1 1 calc R . . . .
C41 C 0.57454(17) 1.1442(4) 0.6093(3) 0.0431(15) Uani 1 1 d . . . . .
H41 H 0.5885 1.1913 0.6124 0.052 Uiso 1 1 calc R . . . .
C43 C 0.74254(15) 0.8465(3) 0.7029(4) 0.0362(14) Uani 1 1 d . . . . .
C44 C 0.52096(17) 0.7119(4) 0.5617(4) 0.0553(18) Uani 1 1 d . . . . .
H44 H 0.5165 0.6738 0.5211 0.066 Uiso 1 1 calc R . . . .
C45 C 0.54769(15) 0.7683(4) 0.5796(3) 0.0399(14) Uani 1 1 d . . . . .
H45 H 0.5609 0.7697 0.5498 0.048 Uiso 1 1 calc R . . . .
C49 C 0.81413(18) 0.8775(5) 1.0061(4) 0.064(2) Uani 1 1 d . . . . .
H49 H 0.8324 0.8899 1.0534 0.077 Uiso 1 1 calc R . . . .
C51 C 0.71001(15) 0.6706(4) 0.6985(4) 0.0401(15) Uani 1 1 d . . . . .
H51 H 0.7141 0.6978 0.6591 0.048 Uiso 1 1 calc R . . . .
C52 C 0.63569(17) 0.8140(4) 0.4942(4) 0.0500(17) Uani 1 1 d . . . . .
H52 H 0.6434 0.7945 0.4570 0.060 Uiso 1 1 calc R . . . .
C55 C 0.63769(16) 0.7632(4) 0.5541(3) 0.0437(15) Uani 1 1 d . . . . .
H55 H 0.6469 0.7087 0.5581 0.052 Uiso 1 1 calc R . . . .
C56 C 0.53490(16) 0.8208(5) 0.6816(4) 0.0549(19) Uani 1 1 d . . . . .
H56 H 0.5398 0.8563 0.7241 0.066 Uiso 1 1 calc R . . . .
C57 C 0.7294(2) 0.8739(5) 0.5718(4) 0.065(2) Uani 1 1 d . . . . .
H57 H 0.7133 0.8845 0.5215 0.078 Uiso 1 1 calc R . . . .
C58 C 0.7649(2) 0.8683(4) 0.5884(5) 0.068(2) Uani 1 1 d . . . . .
H58 H 0.7726 0.8746 0.5486 0.081 Uiso 1 1 calc R . . . .
C62 C 0.50761(18) 0.7674(5) 0.6607(4) 0.066(2) Uani 1 1 d . . . . .
H62 H 0.4928 0.7689 0.6869 0.079 Uiso 1 1 calc R . . . .
C63 C 0.78533(19) 0.7813(5) 0.9049(4) 0.069(2) Uani 1 1 d . . . . .
H63 H 0.7842 0.7277 0.8831 0.083 Uiso 1 1 calc R . . . .
C67 C 0.77752(16) 0.8423(4) 0.7177(4) 0.0479(17) Uani 1 1 d . . . . .
H67 H 0.7939 0.8312 0.7677 0.057 Uiso 1 1 calc R . . . .
C69 C 0.8114(2) 0.7998(5) 0.9755(5) 0.094(3) Uani 1 1 d . . . . .
H69 H 0.8274 0.7579 1.0025 0.113 Uiso 1 1 calc R . . . .
C70 C 0.6918(2) 0.5506(4) 0.7447(5) 0.066(2) Uani 1 1 d . . . . .
H70 H 0.6826 0.4959 0.7366 0.079 Uiso 1 1 calc R . . . .
C100 C 0.7883(2) 0.8541(4) 0.6601(5) 0.063(2) Uani 1 1 d . . . . .
H100 H 0.8121 0.8523 0.6705 0.075 Uiso 1 1 calc R . . . .
N2 N 0.57647(11) 0.9173(3) 0.8781(2) 0.0341(11) Uani 1 1 d . . . . .
N4 N 0.59937(11) 0.7729(3) 0.8774(3) 0.0351(11) Uani 1 1 d . . . . .
N6 N 0.63681(11) 0.8829(3) 0.9626(2) 0.0320(11) Uani 1 1 d . . . . .
N3 N 0.60983(11) 0.7816(3) 0.8192(2) 0.0329(11) Uani 1 1 d . . . . .
N1 N 0.58342(11) 0.9547(3) 0.8216(2) 0.0324(11) Uani 1 1 d . . . . .
C14 C 0.65831(15) 0.8951(4) 1.0356(3) 0.0372(14) Uani 1 1 d . . . . .
H14 H 0.6533 0.8830 1.0784 0.045 Uiso 1 1 calc R . . . .
C7AA C 0.56025(14) 1.0165(4) 0.7944(3) 0.0387(14) Uani 1 1 d . . . . .
H7AA H 0.5588 1.0529 0.7544 0.046 Uiso 1 1 calc R . . . .
C11 C 0.60930(15) 0.7052(4) 0.7922(3) 0.0396(14) Uani 1 1 d . . . . .
H11 H 0.6156 0.6917 0.7514 0.047 Uiso 1 1 calc R . . . .
C15 C 0.68855(16) 0.9278(4) 1.0384(3) 0.0434(16) Uani 1 1 d . . . . .
H15 H 0.7083 0.9427 1.0822 0.052 Uiso 1 1 calc R . . . .
C10 C 0.54989(14) 0.9561(4) 0.8853(4) 0.0445(16) Uani 1 1 d . . . . .
H10 H 0.5403 0.9422 0.9207 0.053 Uiso 1 1 calc R . . . .
C13 C 0.59252(15) 0.6928(4) 0.8848(3) 0.0419(15) Uani 1 1 d . . . . .
H13 H 0.5849 0.6711 0.9213 0.050 Uiso 1 1 calc R . . . .
C12 C 0.59822(16) 0.6478(4) 0.8315(4) 0.0484(17) Uani 1 1 d . . . . .
H12 H 0.5953 0.5896 0.8228 0.058 Uiso 1 1 calc R . . . .
C9 C 0.53875(15) 1.0197(4) 0.8328(3) 0.0445(16) Uani 1 1 d . . . . .
H9 H 0.5204 1.0574 0.8247 0.053 Uiso 1 1 calc R . . . .
C16 C 0.68410(14) 0.9343(4) 0.9631(3) 0.0357(14) Uani 1 1 d . . . . .
H16 H 0.7010 0.9549 0.9467 0.043 Uiso 1 1 calc R . . . .
B1 B 0.59995(17) 0.8484(5) 0.9273(4) 0.0384(16) Uani 1 1 d . . . . .
H1A H 0.5923 0.8315 0.9680 0.046 Uiso 1 1 calc R . . . .
Cl2S Cl 0.55743(9) 0.7611(2) 0.26153(18) 0.1318(11) Uani 1 1 d . . . . .
Cl1S Cl 0.53319(10) 0.7451(2) 0.3796(2) 0.1531(14) Uani 1 1 d . . . . .
C1S C 0.5559(3) 0.7102(9) 0.3366(7) 0.151(6) Uani 1 1 d . . . . .
H1SA H 0.5478 0.6530 0.3195 0.181 Uiso 1 1 calc R . . . .
H1SB H 0.5799 0.7052 0.3748 0.181 Uiso 1 1 calc R . . . .
F3 F 0.86316(11) 1.1669(3) 1.1341(3) 0.0722(13) Uani 1 1 d . . . . .
F1 F 0.84449(12) 1.0337(3) 1.1229(3) 0.0763(13) Uani 1 1 d . . . . .
F2B F 0.8410(10) 1.099(2) 1.017(2) 0.120(14) Uani 0.5 1 d . . . A 2
F0 F 0.8935(6) 1.0613(15) 1.1149(15) 0.116(9) Uani 0.5 1 d . . . A 2
B1B B 0.8547(7) 1.095(2) 1.0862(16) 0.026(5) Uani 0.5 1 d . . . B 1
O21 O 0.5000 0.5308(18) 0.7500 0.145(12) Uani 0.5 2 d S T P C 1
F4 F 0.8833(6) 1.0772(16) 1.0757(13) 0.110(8) Uani 0.5 1 d . . . B 1
F2A F 0.8305(11) 1.119(2) 1.027(2) 0.114(9) Uani 0.5 1 d . . . B 1
B1A B 0.8648(9) 1.091(3) 1.109(3) 0.067(11) Uani 0.5 1 d . . . A 2
O0A O 0.5951(3) 0.5745(6) 0.6091(8) 0.075(4) Uani 0.5 1 d . . . D 1
O0AA O 0.8713(5) 0.8526(16) 0.8558(19) 0.124(13) Uani 0.5 1 d . . . E 1
C2S C 0.8837(8) 0.8747(15) 0.8313(12) 0.080(9) Uani 0.5 1 d . . . F 2
H2S H 0.8793 0.8253 0.8018 0.096 Uiso 0.5 1 calc R . . F 2
C3S C 0.8734(8) 0.8785(17) 0.8871(15) 0.079(9) Uani 0.5 1 d . . . F 2
H3S H 0.8610 0.8334 0.8960 0.094 Uiso 0.5 1 calc R . . F 2
C4S C 0.8803(5) 0.9458(19) 0.9311(11) 0.108(9) Uani 0.5 1 d . . . F 2
H4S H 0.8722 0.9455 0.9704 0.130 Uiso 0.5 1 calc R . . F 2
C7S C 0.8990(5) 0.9331(17) 0.8153(11) 0.098(7) Uani 0.5 1 d . . . F 2
H7S H 0.9058 0.9274 0.7741 0.118 Uiso 0.5 1 calc R . . F 2
C6S C 0.9072(5) 1.0159(13) 0.8626(11) 0.087(6) Uani 0.5 1 d . . . F 2
H6S H 0.9175 1.0626 0.8498 0.105 Uiso 0.5 1 calc R . . F 2
C5S C 0.8980(5) 1.0158(16) 0.9259(14) 0.106(7) Uani 0.5 1 d . . . F 2
H5S H 0.9036 1.0601 0.9615 0.127 Uiso 0.5 1 calc R . . F 2
O1AA O 0.9652(6) 1.0167(9) 1.0592(12) 0.170(7) Uani 0.5 1 d . U . G 1
O2AA O 0.9403(4) 0.8731(10) 0.8836(11) 0.159(8) Uani 0.5 1 d . . . H 1
O3AA O 0.5134(8) 0.5050(19) 0.719(2) 0.122(10) Uani 0.25 1 d . U . I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3690(14) . ?
Ru1 N5 2.117(4) . ?
Ru1 C5 1.935(5) . ?
Ru1 C1 1.953(5) . ?
Ru1 N3 2.184(5) . ?
Ru1 N1 2.218(4) . ?
P1 C108 1.837(6) . ?
P1 C20 1.834(6) . ?
P1 C28 1.834(5) . ?
S1 O2 1.438(4) . ?
S1 O1 1.435(4) . ?
S1 C7 1.762(6) . ?
S1 C4 1.768(6) . ?
P2 C2 1.790(5) . ?
P2 C23 1.788(6) . ?
P2 C31 1.805(6) . ?
P2 C43 1.789(6) . ?
N5 N6 1.371(6) . ?
N5 C16 1.336(7) . ?
C6 C5 1.495(7) . ?
C6 C7 1.329(8) . ?
C2 C3 1.395(7) . ?
C2 C1 1.402(7) . ?
C5 C4 1.427(7) . ?
C108 C22 1.386(7) . ?
C108 C33 1.387(8) . ?
C18 C37 1.381(9) . ?
C18 C41 1.375(9) . ?
C19 C23 1.395(8) . ?
C19 C36 1.378(9) . ?
C20 C45 1.395(8) . ?
C20 C56 1.405(8) . ?
C21 C51 1.378(9) . ?
C21 C70 1.363(10) . ?
C22 C37 1.385(8) . ?
C23 C51 1.395(8) . ?
C24 C38 1.394(8) . ?
C24 C52 1.383(9) . ?
C3 C4 1.379(7) . ?
C28 C32 1.393(8) . ?
C28 C38 1.378(8) . ?
C29 C30 1.393(9) . ?
C29 C31 1.376(8) . ?
C30 C49 1.367(9) . ?
C31 C63 1.377(9) . ?
C32 C55 1.380(8) . ?
C33 C41 1.378(8) . ?
C34 C44 1.358(10) . ?
C34 C62 1.383(10) . ?
C36 C70 1.385(10) . ?
C40 C43 1.391(9) . ?
C40 C57 1.384(9) . ?
C43 C67 1.396(8) . ?
C44 C45 1.383(8) . ?
C49 C69 1.366(10) . ?
C52 C55 1.388(9) . ?
C56 C62 1.366(9) . ?
C57 C58 1.412(11) . ?
C58 C100 1.356(11) . ?
C63 C69 1.396(10) . ?
C67 C100 1.370(9) . ?
N2 N1 1.375(6) . ?
N2 C10 1.344(7) . ?
N2 B1 1.535(8) . ?
N4 N3 1.369(6) . ?
N4 C13 1.341(7) . ?
N4 B1 1.542(8) . ?
N6 C14 1.347(7) . ?
N6 B1 1.536(8) . ?
N3 C11 1.330(7) . ?
N1 C7AA 1.346(7) . ?
C14 C15 1.367(8) . ?
C7AA C9 1.386(8) . ?
C11 C12 1.390(8) . ?
C15 C16 1.388(8) . ?
C10 C9 1.380(9) . ?
C13 C12 1.354(9) . ?
Cl2S C1S 1.684(10) . ?
Cl1S C1S 1.603(11) . ?
F3 B1B 1.44(3) . ?
F3 B1A 1.32(6) . ?
F1 B1B 1.37(3) . ?
F1 B1A 1.36(5) . ?
F2B B1A 1.65(5) . ?
F0 B1A 1.27(6) . ?
B1B F4 1.34(5) . ?
B1B F2A 1.25(5) . ?
C2S C3S 1.31(5) . ?
C2S C7S 1.25(3) . ?
C3S C4S 1.33(3) . ?
C4S C5S 1.38(3) . ?
C7S C6S 1.57(3) . ?
C6S C5S 1.42(3) . ?

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
N5 Ru1 P1 173.51(12) . . ?
N5 Ru1 N3 83.57(17) . . ?
N5 Ru1 N1 83.12(16) . . ?
C5 Ru1 P1 93.34(15) . . ?
C5 Ru1 N5 89.96(19) . . ?
C5 Ru1 C1 89.0(2) . . ?
C5 Ru1 N3 173.09(19) . . ?
C5 Ru1 N1 95.47(19) . . ?
C1 Ru1 P1 93.43(14) . . ?
C1 Ru1 N5 92.21(18) . . ?
C1 Ru1 N3 88.80(19) . . ?
C1 Ru1 N1 173.50(19) . . ?
N3 Ru1 P1 93.33(12) . . ?
N3 Ru1 N1 86.20(17) . . ?
N1 Ru1 P1 91.00(12) . . ?
C108 P1 Ru1 113.09(17) . . ?
C20 P1 Ru1 114.13(18) . . ?
C20 P1 C108 103.8(3) . . ?
C28 P1 Ru1 117.99(18) . . ?
C28 P1 C108 104.0(2) . . ?
C28 P1 C20 102.2(3) . . ?
O2 S1 C7 111.5(3) . . ?
O2 S1 C4 110.5(3) . . ?
O1 S1 O2 117.6(3) . . ?
O1 S1 C7 109.1(3) . . ?
O1 S1 C4 112.6(3) . . ?
C7 S1 C4 92.8(3) . . ?
C2 P2 C31 107.8(3) . . ?
C23 P2 C2 110.8(2) . . ?
C23 P2 C31 110.0(3) . . ?
C23 P2 C43 108.8(3) . . ?
C43 P2 C2 110.0(3) . . ?
C43 P2 C31 109.5(3) . . ?
N6 N5 Ru1 120.5(3) . . ?
C16 N5 Ru1 133.1(4) . . ?
C16 N5 N6 106.3(4) . . ?
C7 C6 C5 118.1(5) . . ?
C3 C2 P2 116.2(4) . . ?
C3 C2 C1 121.8(5) . . ?
C1 C2 P2 120.4(4) . . ?
C6 C5 Ru1 125.7(4) . . ?
C4 C5 Ru1 126.5(4) . . ?
C4 C5 C6 107.5(5) . . ?
C22 C108 P1 122.6(4) . . ?
C22 C108 C33 118.3(5) . . ?
C33 C108 P1 119.0(4) . . ?
C6 C7 S1 109.8(4) . . ?
C41 C18 C37 119.8(6) . . ?
C36 C19 C23 120.0(6) . . ?
C45 C20 P1 122.6(4) . . ?
C45 C20 C56 117.3(6) . . ?
C56 C20 P1 120.2(5) . . ?
C70 C21 C51 120.4(7) . . ?
C37 C22 C108 120.6(6) . . ?
C19 C23 P2 121.2(5) . . ?
C51 C23 P2 119.5(4) . . ?
C51 C23 C19 119.0(6) . . ?
C52 C24 C38 120.2(6) . . ?
C4 C3 C2 123.1(5) . . ?
C2 C1 Ru1 131.4(4) . . ?
C32 C28 P1 118.8(4) . . ?
C38 C28 P1 122.1(5) . . ?
C38 C28 C32 118.8(5) . . ?
C31 C29 C30 121.0(6) . . ?
C49 C30 C29 119.5(6) . . ?
C29 C31 P2 120.2(4) . . ?
C29 C31 C63 119.1(6) . . ?
C63 C31 P2 120.7(5) . . ?
C55 C32 C28 120.6(6) . . ?
C41 C33 C108 121.1(5) . . ?
C44 C34 C62 119.6(7) . . ?
C19 C36 C70 120.0(7) . . ?
C18 C37 C22 120.1(6) . . ?
C28 C38 C24 120.6(6) . . ?
C5 C4 S1 111.8(4) . . ?
C3 C4 S1 119.6(4) . . ?
C3 C4 C5 126.7(5) . . ?
C57 C40 C43 119.5(6) . . ?
C18 C41 C33 120.0(6) . . ?
C40 C43 P2 119.1(4) . . ?
C40 C43 C67 120.2(6) . . ?
C67 C43 P2 120.3(5) . . ?
C34 C44 C45 119.9(7) . . ?
C44 C45 C20 121.6(6) . . ?
C69 C49 C30 120.0(7) . . ?
C21 C51 C23 120.2(6) . . ?
C24 C52 C55 119.2(6) . . ?
C32 C55 C52 120.4(6) . . ?
C62 C56 C20 120.2(7) . . ?
C40 C57 C58 118.9(7) . . ?
C100 C58 C57 121.1(7) . . ?
C56 C62 C34 121.2(7) . . ?
C31 C63 C69 119.6(7) . . ?
C100 C67 C43 120.0(7) . . ?
C49 C69 C63 120.8(7) . . ?
C21 C70 C36 120.4(7) . . ?
C58 C100 C67 120.2(7) . . ?
N1 N2 B1 120.7(4) . . ?
C10 N2 N1 109.5(5) . . ?
C10 N2 B1 129.5(5) . . ?
N3 N4 B1 120.0(5) . . ?
C13 N4 N3 109.9(5) . . ?
C13 N4 B1 129.9(5) . . ?
N5 N6 B1 120.0(4) . . ?
C14 N6 N5 109.0(5) . . ?
C14 N6 B1 131.0(5) . . ?
N4 N3 Ru1 119.1(3) . . ?
C11 N3 Ru1 135.3(4) . . ?
C11 N3 N4 105.4(5) . . ?
N2 N1 Ru1 117.5(3) . . ?
C7AA N1 Ru1 136.6(4) . . ?
C7AA N1 N2 105.9(4) . . ?
N6 C14 C15 109.1(5) . . ?
N1 C7AA C9 110.8(6) . . ?
N3 C11 C12 110.9(6) . . ?
C14 C15 C16 104.9(5) . . ?
N2 C10 C9 108.9(5) . . ?
N4 C13 C12 108.7(5) . . ?
C13 C12 C11 105.1(6) . . ?
C10 C9 C7AA 105.0(5) . . ?
N5 C16 C15 110.7(5) . . ?
N2 B1 N4 109.9(5) . . ?
N2 B1 N6 107.8(5) . . ?
N6 B1 N4 108.6(5) . . ?
Cl1S C1S Cl2S 120.7(8) . . ?
F1 B1B F3 107(2) . . ?
F4 B1B F3 105(2) . . ?
F4 B1B F1 115(2) . . ?
F2A B1B F3 104(3) . . ?
F2A B1B F1 112(3) . . ?
F2A B1B F4 113(3) . . ?
F3 B1A F1 115(4) . . ?
F3 B1A F2B 103(3) . . ?
F1 B1A F2B 96(2) . . ?
F0 B1A F3 120(3) . . ?
F0 B1A F1 113(4) . . ?
F0 B1A F2B 106(4) . . ?
C7S C2S C3S 123(2) . . ?
C2S C3S C4S 120(3) . . ?
C3S C4S C5S 127(2) . . ?
C2S C7S C6S 120.7(19) . . ?
C5S C6S C7S 115.0(18) . . ?
C4S C5S C6S 114(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
