# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_12
_database_code_depnum_ccdc_archive 'CCDC 1827665'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H63 Cl P4 Ru S'
_chemical_formula_sum            'C64 H63 Cl P4 Ru S'
_chemical_formula_weight         1124.60
_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'
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                   12.6925(11)
_cell_length_b                   13.3259(11)
_cell_length_c                   32.834(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.886(5)
_cell_angle_gamma                90
_cell_volume                     5524.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.199
_cell_measurement_theta_min      2.796
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            55682
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.797
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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                6947
_reflns_number_total             13726
_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, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+2.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1459
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C14(H14A,H14B), C13(H13A,H13B), C5(H5A,H5B),
 C8(H8A,H8B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B)
2.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
2.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C60(H60), C22(H22), C28(H28), C20(H20), C62(H62), C2(H2), C63(H63),
 C61(H61), C42(H42), C58(H58), C34(H34), C38(H38), C57(H57), C16(H16), C25(H25),
  C54(H54), C32(H32), C46(H46), C1(H1), C18(H18), C52(H52), C19(H19), C44(H44),
 C55(H55), C26(H26), C50(H50), C37(H37), C43(H43), C56(H56), C45(H45), C31(H31),
  C23(H23), C17(H17), C30(H30), C49(H49), C24(H24), C29(H29), C51(H51),
 C36(H36), C35(H35), C48(H48)
;
_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 0.74793(3) 0.08703(3) 0.36750(2) 0.02923(11) Uani 1 1 d . . . . .
Cl1 Cl 0.57210(9) 0.09816(10) 0.39373(4) 0.0462(3) Uani 1 1 d . . . . .
P4 P 0.79855(9) 0.23607(9) 0.40178(3) 0.0331(3) Uani 1 1 d . . . . .
P1 P 0.65696(9) 0.16227(9) 0.30857(3) 0.0333(3) Uani 1 1 d . . . . .
P3 P 0.83485(9) 0.01504(9) 0.42786(4) 0.0361(3) Uani 1 1 d . . . . .
P2 P 0.68298(9) -0.06219(9) 0.33315(4) 0.0370(3) Uani 1 1 d . . . . .
S1 S 1.13170(12) -0.02921(13) 0.30409(5) 0.0782(5) Uani 1 1 d . . . . .
C12 C 0.8954(4) 0.0843(3) 0.34801(13) 0.0352(11) Uani 1 1 d . . . . .
C21 C 0.6978(4) 0.2958(3) 0.42942(14) 0.0408(12) Uani 1 1 d . . . . .
C27 C 0.7620(3) -0.0025(4) 0.47245(14) 0.0419(12) Uani 1 1 d . . . . .
C59 C 0.5980(4) 0.2887(4) 0.30921(14) 0.0414(12) Uani 1 1 d . . . . .
C39 C 0.5775(4) -0.0262(4) 0.29248(14) 0.0458(13) Uani 1 1 d . . . . .
H39A H 0.603376 -0.036762 0.266026 0.055 Uiso 1 1 calc R . . . .
H39B H 0.517112 -0.070166 0.294072 0.055 Uiso 1 1 calc R . . . .
C64 C 0.6551(4) 0.3712(4) 0.29791(15) 0.0498(13) Uani 1 1 d . . . . .
H64 H 0.720810 0.361986 0.288295 0.060 Uiso 1 1 calc R . . . .
C11 C 0.9805(4) 0.0816(4) 0.34070(15) 0.0480(13) Uani 1 1 d . . . . .
C41 C 0.6183(4) -0.1570(4) 0.36301(14) 0.0428(12) Uani 1 1 d . . . . .
C33 C 0.9117(4) -0.1027(4) 0.42818(14) 0.0454(13) Uani 1 1 d . . . . .
C60 C 0.5004(4) 0.3046(4) 0.32228(15) 0.0529(14) Uani 1 1 d . . . . .
H60 H 0.461158 0.250167 0.330056 0.063 Uiso 1 1 calc R . . . .
C40 C 0.5407(3) 0.0818(3) 0.29501(14) 0.0426(12) Uani 1 1 d . . . . .
H40A H 0.491446 0.087848 0.315589 0.051 Uiso 1 1 calc R . . . .
H40B H 0.504755 0.102503 0.268865 0.051 Uiso 1 1 calc R . . . .
C53 C 0.7137(4) 0.1605(4) 0.25941(13) 0.0395(11) Uani 1 1 d . . . . .
C22 C 0.6329(4) 0.3707(4) 0.41237(16) 0.0543(14) Uani 1 1 d . . . . .
H22 H 0.643325 0.395442 0.386617 0.065 Uiso 1 1 calc R . . . .
C3 C 1.1797(4) 0.1132(4) 0.35393(16) 0.0516(14) Uani 1 1 d . . . . .
C14 C 0.9422(3) 0.1025(3) 0.44480(14) 0.0408(12) Uani 1 1 d . . . . .
H14A H 0.970037 0.085951 0.472608 0.049 Uiso 1 1 calc R . . . .
H14B H 0.999102 0.094686 0.427462 0.049 Uiso 1 1 calc R . . . .
C28 C 0.7989(4) 0.0308(4) 0.51141(15) 0.0533(14) Uani 1 1 d . . . . .
H28 H 0.862578 0.065644 0.515535 0.064 Uiso 1 1 calc R . . . .
C20 C 0.8932(4) 0.3293(4) 0.33829(16) 0.0481(13) Uani 1 1 d . . . . .
H20 H 0.892234 0.265806 0.326517 0.058 Uiso 1 1 calc R . . . .
C62 C 0.5169(5) 0.4823(5) 0.31394(17) 0.0677(17) Uani 1 1 d . . . . .
H62 H 0.490328 0.546986 0.315894 0.081 Uiso 1 1 calc R . . . .
C15 C 0.8537(3) 0.3419(4) 0.37532(15) 0.0400(12) Uani 1 1 d . . . . .
C2 C 1.2740(4) 0.0726(5) 0.34500(18) 0.0605(16) Uani 1 1 d . . . . .
H2 H 1.339750 0.095366 0.356448 0.073 Uiso 1 1 calc R . . . .
C63 C 0.6145(5) 0.4675(4) 0.30087(16) 0.0650(16) Uani 1 1 d . . . . .
H63 H 0.654190 0.522432 0.293893 0.078 Uiso 1 1 calc R . . . .
C61 C 0.4585(5) 0.4017(5) 0.32414(17) 0.0678(17) Uani 1 1 d . . . . .
H61 H 0.391193 0.411137 0.332287 0.081 Uiso 1 1 calc R . . . .
C13 C 0.9056(4) 0.2111(4) 0.44332(15) 0.0515(14) Uani 1 1 d . . . . .
H13A H 0.965487 0.254038 0.439534 0.062 Uiso 1 1 calc R . . . .
H13B H 0.880548 0.228353 0.469369 0.062 Uiso 1 1 calc R . . . .
C42 C 0.5179(4) -0.1425(4) 0.37466(15) 0.0534(14) Uani 1 1 d . . . . .
H42 H 0.479921 -0.085515 0.365793 0.064 Uiso 1 1 calc R . . . .
C58 C 0.6681(4) 0.2130(4) 0.22523(15) 0.0555(14) Uani 1 1 d . . . . .
H58 H 0.611827 0.256487 0.227775 0.067 Uiso 1 1 calc R . . . .
C34 C 0.8894(5) -0.1848(4) 0.45174(19) 0.0741(18) Uani 1 1 d . . . . .
H34 H 0.831922 -0.182875 0.467157 0.089 Uiso 1 1 calc R . . . .
C4 C 1.0927(4) 0.0659(4) 0.33540(15) 0.0517(14) Uani 1 1 d . . . . .
C38 C 0.9986(5) -0.1091(4) 0.40681(18) 0.0667(17) Uani 1 1 d . . . . .
H38 H 1.016607 -0.054148 0.391476 0.080 Uiso 1 1 calc R . . . .
C57 C 0.7064(5) 0.2006(5) 0.18769(16) 0.0741(18) Uani 1 1 d . . . . .
H57 H 0.677581 0.238242 0.165427 0.089 Uiso 1 1 calc R . . . .
C47 C 0.7610(4) -0.1463(4) 0.30362(14) 0.0450(12) Uani 1 1 d . . . . .
C16 C 0.8593(4) 0.4372(4) 0.39263(19) 0.0676(17) Uani 1 1 d . . . . .
H16 H 0.837312 0.447196 0.418474 0.081 Uiso 1 1 calc R . . . .
C25 C 0.5938(6) 0.2971(5) 0.4868(2) 0.091(2) Uani 1 1 d . . . . .
H25 H 0.580931 0.271006 0.512100 0.109 Uiso 1 1 calc R . . . .
C54 C 0.7943(4) 0.0945(4) 0.25371(15) 0.0554(14) Uani 1 1 d . . . . .
H54 H 0.826075 0.058374 0.275907 0.067 Uiso 1 1 calc R . . . .
C32 C 0.6682(4) -0.0538(4) 0.46750(17) 0.0653(17) Uani 1 1 d . . . . .
H32 H 0.642160 -0.076392 0.441616 0.078 Uiso 1 1 calc R . . . .
C46 C 0.6742(5) -0.2423(4) 0.37673(17) 0.0675(16) Uani 1 1 d . . . . .
H46 H 0.742725 -0.252438 0.369966 0.081 Uiso 1 1 calc R . . . .
C1 C 1.2615(4) -0.0035(5) 0.3179(2) 0.079(2) Uani 1 1 d . . . . .
H1 H 1.317354 -0.037821 0.307997 0.095 Uiso 1 1 calc R . . . .
C18 C 0.9349(5) 0.5028(5) 0.3351(2) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.961296 0.556845 0.321356 0.100 Uiso 1 1 calc R . . . .
C52 C 0.8690(4) -0.1491(4) 0.30961(18) 0.0630(16) Uani 1 1 d . . . . .
H52 H 0.904744 -0.107285 0.329058 0.076 Uiso 1 1 calc R . . . .
C19 C 0.9344(4) 0.4090(5) 0.31809(19) 0.0677(17) Uani 1 1 d . . . . .
H19 H 0.961504 0.398914 0.293148 0.081 Uiso 1 1 calc R . . . .
C44 C 0.5289(6) -0.2961(5) 0.41179(19) 0.081(2) Uani 1 1 d . . . . .
H44 H 0.498757 -0.342921 0.428136 0.097 Uiso 1 1 calc R . . . .
C55 C 0.8285(5) 0.0812(5) 0.21584(18) 0.083(2) Uani 1 1 d . . . . .
H55 H 0.881948 0.034981 0.212710 0.099 Uiso 1 1 calc R . . . .
C26 C 0.6746(5) 0.2582(4) 0.46665(17) 0.0751(19) Uani 1 1 d . . . . .
H26 H 0.714539 0.205244 0.478428 0.090 Uiso 1 1 calc R . . . .
C50 C 0.8773(6) -0.2754(5) 0.2586(2) 0.087(2) Uani 1 1 d . . . . .
H50 H 0.916031 -0.317153 0.243077 0.105 Uiso 1 1 calc R . . . .
C37 C 1.0607(5) -0.1947(5) 0.4073(2) 0.086(2) Uani 1 1 d . . . . .
H37 H 1.118406 -0.197450 0.392004 0.104 Uiso 1 1 calc R . . . .
C43 C 0.4728(5) -0.2112(5) 0.39927(17) 0.0694(17) Uani 1 1 d . . . . .
H43 H 0.405498 -0.200180 0.407243 0.083 Uiso 1 1 calc R . . . .
C56 C 0.7859(5) 0.1341(6) 0.18267(18) 0.082(2) Uani 1 1 d . . . . .
H56 H 0.810342 0.125089 0.157177 0.098 Uiso 1 1 calc R . . . .
C45 C 0.6274(6) -0.3125(5) 0.4006(2) 0.092(2) Uani 1 1 d . . . . .
H45 H 0.663833 -0.370794 0.408913 0.110 Uiso 1 1 calc R . . . .
C31 C 0.6115(5) -0.0725(5) 0.50064(19) 0.080(2) Uani 1 1 d . . . . .
H31 H 0.548325 -0.108336 0.496889 0.096 Uiso 1 1 calc R . . . .
C23 C 0.5521(5) 0.4097(5) 0.4330(2) 0.0729(18) Uani 1 1 d . . . . .
H23 H 0.510485 0.461689 0.421271 0.087 Uiso 1 1 calc R . . . .
C17 C 0.8975(5) 0.5174(5) 0.3716(2) 0.086(2) Uani 1 1 d . . . . .
H17 H 0.897301 0.581514 0.382732 0.103 Uiso 1 1 calc R . . . .
C30 C 0.6479(5) -0.0386(6) 0.53869(19) 0.088(2) Uani 1 1 d . . . . .
H30 H 0.609279 -0.050104 0.560821 0.105 Uiso 1 1 calc R . . . .
C49 C 0.7693(7) -0.2756(5) 0.2530(2) 0.096(2) Uani 1 1 d . . . . .
H49 H 0.734369 -0.318870 0.233931 0.116 Uiso 1 1 calc R . . . .
C24 C 0.5332(5) 0.3730(6) 0.4701(2) 0.088(2) Uani 1 1 d . . . . .
H24 H 0.479145 0.399748 0.483907 0.105 Uiso 1 1 calc R . . . .
C29 C 0.7411(5) 0.0122(5) 0.54399(17) 0.0716(18) Uani 1 1 d . . . . .
H29 H 0.766306 0.034858 0.569967 0.086 Uiso 1 1 calc R . . . .
C51 C 0.9269(5) -0.2144(5) 0.2868(2) 0.088(2) Uani 1 1 d . . . . .
H51 H 1.000449 -0.215281 0.291267 0.106 Uiso 1 1 calc R . . . .
C36 C 1.0364(7) -0.2743(6) 0.4301(3) 0.101(3) Uani 1 1 d . . . . .
H36 H 1.077787 -0.331964 0.430461 0.121 Uiso 1 1 calc R . . . .
C5 C 1.1695(5) 0.2000(5) 0.3831(2) 0.091(2) Uani 1 1 d . . . . .
H5A H 1.095659 0.220015 0.381090 0.109 Uiso 1 1 calc R . . . .
H5B H 1.188457 0.176130 0.410765 0.109 Uiso 1 1 calc R . . . .
C35 C 0.9532(7) -0.2710(5) 0.4524(2) 0.100(2) Uani 1 1 d . . . . .
H35 H 0.937889 -0.325866 0.468277 0.120 Uiso 1 1 calc R . . . .
C48 C 0.7121(5) -0.2132(5) 0.27504(19) 0.080(2) Uani 1 1 d . . . . .
H48 H 0.638553 -0.215205 0.270912 0.096 Uiso 1 1 calc R . . . .
C8 C 1.2232(12) 0.3669(13) 0.4453(5) 0.250(10) Uani 1 1 d . . . . .
H8A H 1.288248 0.333318 0.455603 0.300 Uiso 1 1 calc R . . . .
H8B H 1.162712 0.331963 0.454312 0.300 Uiso 1 1 calc R . . . .
C6 C 1.2315(9) 0.2864(7) 0.3768(4) 0.183(5) Uani 1 1 d . . . . .
H6A H 1.217862 0.305687 0.348294 0.219 Uiso 1 1 calc R . . . .
H6B H 1.305508 0.267409 0.381511 0.219 Uiso 1 1 calc R . . . .
C7 C 1.2147(12) 0.3800(10) 0.4033(5) 0.204(7) Uani 1 1 d . . . . .
H7A H 1.265917 0.430480 0.397196 0.244 Uiso 1 1 calc R . . . .
H7B H 1.144903 0.406856 0.394795 0.244 Uiso 1 1 calc R . . . .
C9 C 1.2241(17) 0.4967(12) 0.4578(8) 0.345(14) Uani 1 1 d . . . . .
H9A H 1.294402 0.524639 0.464186 0.414 Uiso 1 1 calc R . . . .
H9B H 1.181631 0.538006 0.438081 0.414 Uiso 1 1 calc R . . . .
C10 C 1.181(2) 0.4751(16) 0.4869(5) 0.361(18) Uani 1 1 d . . . . .
H10A H 1.168745 0.534693 0.502122 0.541 Uiso 1 1 calc R . . . .
H10B H 1.114915 0.443072 0.478344 0.541 Uiso 1 1 calc R . . . .
H10C H 1.225331 0.429985 0.503904 0.541 Uiso 1 1 calc R . . . .


_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 2.4776(12) . ?
Ru1 P4 2.3402(12) . ?
Ru1 P1 2.3715(12) . ?
Ru1 P3 2.3700(12) . ?
Ru1 P2 2.3905(13) . ?
Ru1 C12 2.040(5) . ?
P4 C21 1.825(5) . ?
P4 C15 1.833(5) . ?
P4 C13 1.854(4) . ?
P1 C59 1.844(5) . ?
P1 C40 1.841(4) . ?
P1 C53 1.834(5) . ?
P3 C27 1.825(5) . ?
P3 C33 1.846(5) . ?
P3 C14 1.836(4) . ?
P2 C39 1.855(4) . ?
P2 C41 1.843(5) . ?
P2 C47 1.837(5) . ?
S1 C4 1.736(5) . ?
S1 C1 1.699(6) . ?
C12 C11 1.131(6) . ?
C21 C22 1.376(6) . ?
C21 C26 1.380(6) . ?
C27 C28 1.389(6) . ?
C27 C32 1.368(6) . ?
C59 C64 1.388(6) . ?
C59 C60 1.369(6) . ?
C39 C40 1.518(6) . ?
C64 C63 1.390(7) . ?
C11 C4 1.467(7) . ?
C41 C42 1.381(7) . ?
C41 C46 1.390(7) . ?
C33 C34 1.387(7) . ?
C33 C38 1.370(7) . ?
C60 C61 1.402(7) . ?
C53 C58 1.397(6) . ?
C53 C54 1.376(6) . ?
C22 C23 1.387(7) . ?
C3 C2 1.372(7) . ?
C3 C4 1.359(7) . ?
C3 C5 1.515(8) . ?
C14 C13 1.519(6) . ?
C28 C29 1.380(7) . ?
C20 C15 1.372(6) . ?
C20 C19 1.382(7) . ?
C62 C63 1.366(8) . ?
C62 C61 1.367(8) . ?
C15 C16 1.390(7) . ?
C2 C1 1.347(8) . ?
C42 C43 1.383(7) . ?
C58 C57 1.380(7) . ?
C34 C35 1.403(8) . ?
C38 C37 1.386(7) . ?
C57 C56 1.366(8) . ?
C47 C52 1.366(7) . ?
C47 C48 1.393(7) . ?
C16 C17 1.386(8) . ?
C25 C26 1.377(7) . ?
C25 C24 1.353(9) . ?
C54 C55 1.369(7) . ?
C32 C31 1.388(7) . ?
C46 C45 1.392(8) . ?
C18 C19 1.369(8) . ?
C18 C17 1.348(8) . ?
C52 C51 1.403(7) . ?
C44 C43 1.377(8) . ?
C44 C45 1.357(9) . ?
C55 C56 1.362(8) . ?
C50 C49 1.365(9) . ?
C50 C51 1.338(8) . ?
C37 C36 1.353(9) . ?
C31 C30 1.364(8) . ?
C23 C24 1.358(8) . ?
C30 C29 1.358(8) . ?
C49 C48 1.359(8) . ?
C36 C35 1.346(9) . ?
C5 C6 1.421(9) . ?
C8 C7 1.382(18) . ?
C8 C9 1.78(2) . ?
C6 C7 1.548(13) . ?
C9 C10 1.18(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
P4 Ru1 Cl1 89.69(4) . . ?
P4 Ru1 P1 96.91(4) . . ?
P4 Ru1 P3 81.95(4) . . ?
P4 Ru1 P2 175.78(4) . . ?
P1 Ru1 Cl1 82.98(4) . . ?
P1 Ru1 P2 81.45(4) . . ?
P3 Ru1 Cl1 95.29(4) . . ?
P3 Ru1 P1 177.94(5) . . ?
P3 Ru1 P2 99.58(4) . . ?
P2 Ru1 Cl1 86.25(4) . . ?
C12 Ru1 Cl1 176.80(13) . . ?
C12 Ru1 P4 87.15(13) . . ?
C12 Ru1 P1 97.89(12) . . ?
C12 Ru1 P3 83.78(12) . . ?
C12 Ru1 P2 96.92(13) . . ?
C21 P4 Ru1 115.93(15) . . ?
C21 P4 C15 102.8(2) . . ?
C21 P4 C13 102.1(2) . . ?
C15 P4 Ru1 121.63(16) . . ?
C15 P4 C13 101.5(2) . . ?
C13 P4 Ru1 110.23(16) . . ?
C59 P1 Ru1 122.76(15) . . ?
C40 P1 Ru1 105.19(15) . . ?
C40 P1 C59 102.6(2) . . ?
C53 P1 Ru1 120.68(15) . . ?
C53 P1 C59 102.6(2) . . ?
C53 P1 C40 99.0(2) . . ?
C27 P3 Ru1 119.47(15) . . ?
C27 P3 C33 101.4(2) . . ?
C27 P3 C14 105.1(2) . . ?
C33 P3 Ru1 123.29(15) . . ?
C14 P3 Ru1 105.29(15) . . ?
C14 P3 C33 99.4(2) . . ?
C39 P2 Ru1 108.25(16) . . ?
C41 P2 Ru1 118.04(15) . . ?
C41 P2 C39 103.4(2) . . ?
C47 P2 Ru1 125.34(17) . . ?
C47 P2 C39 99.6(2) . . ?
C47 P2 C41 99.0(2) . . ?
C1 S1 C4 91.2(3) . . ?
C11 C12 Ru1 174.0(4) . . ?
C22 C21 P4 122.3(4) . . ?
C22 C21 C26 116.7(5) . . ?
C26 C21 P4 120.4(4) . . ?
C28 C27 P3 123.2(4) . . ?
C32 C27 P3 118.4(4) . . ?
C32 C27 C28 118.4(5) . . ?
C64 C59 P1 119.8(4) . . ?
C60 C59 P1 121.8(4) . . ?
C60 C59 C64 118.3(5) . . ?
C40 C39 P2 114.1(3) . . ?
C59 C64 C63 120.4(5) . . ?
C12 C11 C4 171.7(6) . . ?
C42 C41 P2 121.7(4) . . ?
C42 C41 C46 118.6(5) . . ?
C46 C41 P2 119.5(4) . . ?
C34 C33 P3 122.4(5) . . ?
C38 C33 P3 120.2(4) . . ?
C38 C33 C34 117.2(5) . . ?
C59 C60 C61 121.1(5) . . ?
C39 C40 P1 108.8(3) . . ?
C58 C53 P1 122.2(4) . . ?
C54 C53 P1 119.5(4) . . ?
C54 C53 C58 117.6(4) . . ?
C21 C22 C23 121.0(5) . . ?
C2 C3 C5 124.7(5) . . ?
C4 C3 C2 114.1(5) . . ?
C4 C3 C5 121.2(5) . . ?
C13 C14 P3 112.3(3) . . ?
C29 C28 C27 120.0(5) . . ?
C15 C20 C19 121.4(5) . . ?
C61 C62 C63 119.7(6) . . ?
C20 C15 P4 121.2(4) . . ?
C20 C15 C16 117.8(5) . . ?
C16 C15 P4 121.0(4) . . ?
C1 C2 C3 113.0(5) . . ?
C62 C63 C64 120.6(6) . . ?
C62 C61 C60 119.9(6) . . ?
C14 C13 P4 113.2(3) . . ?
C41 C42 C43 121.2(6) . . ?
C57 C58 C53 120.1(5) . . ?
C33 C34 C35 120.3(6) . . ?
C11 C4 S1 120.9(4) . . ?
C3 C4 S1 109.6(4) . . ?
C3 C4 C11 129.4(5) . . ?
C33 C38 C37 122.2(6) . . ?
C56 C57 C58 121.2(5) . . ?
C52 C47 P2 121.9(4) . . ?
C52 C47 C48 116.8(5) . . ?
C48 C47 P2 121.3(4) . . ?
C17 C16 C15 120.4(6) . . ?
C24 C25 C26 120.5(6) . . ?
C55 C54 C53 121.0(5) . . ?
C27 C32 C31 120.8(5) . . ?
C41 C46 C45 120.0(6) . . ?
C2 C1 S1 111.9(4) . . ?
C17 C18 C19 120.4(6) . . ?
C47 C52 C51 120.9(5) . . ?
C18 C19 C20 119.5(6) . . ?
C45 C44 C43 120.9(6) . . ?
C56 C55 C54 121.5(6) . . ?
C25 C26 C21 121.8(6) . . ?
C51 C50 C49 119.3(6) . . ?
C36 C37 C38 119.4(7) . . ?
C44 C43 C42 119.1(6) . . ?
C55 C56 C57 118.5(6) . . ?
C44 C45 C46 120.1(6) . . ?
C30 C31 C32 120.3(6) . . ?
C24 C23 C22 120.7(6) . . ?
C18 C17 C16 120.3(6) . . ?
C29 C30 C31 119.4(6) . . ?
C48 C49 C50 120.7(7) . . ?
C25 C24 C23 119.1(6) . . ?
C30 C29 C28 121.0(6) . . ?
C50 C51 C52 120.6(6) . . ?
C35 C36 C37 120.8(7) . . ?
C6 C5 C3 116.3(6) . . ?
C36 C35 C34 120.1(7) . . ?
C49 C48 C47 121.7(6) . . ?
C7 C8 C9 96.1(18) . . ?
C5 C6 C7 117.5(9) . . ?
C8 C7 C6 117.2(15) . . ?
C10 C9 C8 87.6(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT413_compound_12         
;
PROBLEM: Short Inter XH3 .. XHn H8B ..H10B  1.81 Ang.
RESPONSE:The long hexyl side-chain at 3-position of the thienyl ring is in 
disorder and very dynamic. Thus the short contact between the disordered 
fragments is not surprising.  
;
_exptl_crystal_recrystallization_method 'layering hexanes on DCM solution'
