# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_rrk62
_database_code_depnum_ccdc_archive 'CCDC 1473794'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C44 H34 Cl N O4 P2 Ru S), C H5 O'
_chemical_formula_sum            'C89 H73 Cl2 N2 O9 P4 Ru2 S2'
_chemical_formula_weight         1775.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 N2 S1 O4 Cl1 C48 H42'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   14.4223(6)
_cell_length_b                   18.0430(5)
_cell_length_c                   16.9397(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.726(5)
_cell_angle_gamma                90
_cell_volume                     4035.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7169
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.3950
_cell_measurement_theta_min      3.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24488
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         3.465
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  84.00   1.00    7.93    --    9.90  38.00  60.00   77
  2  ω     -9.00  50.00   1.00    7.93    --  -11.78  77.00 -60.00   59
  3  ω    -22.00  66.00   1.00    7.93    --  -11.78  19.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286183000
_diffrn_orient_matrix_UB_12      -0.0275796000
_diffrn_orient_matrix_UB_13      0.0100153000
_diffrn_orient_matrix_UB_21      0.0442834000
_diffrn_orient_matrix_UB_22      -0.0118919000
_diffrn_orient_matrix_UB_23      0.0352265000
_diffrn_orient_matrix_UB_31      -0.0103505000
_diffrn_orient_matrix_UB_32      0.0253529000
_diffrn_orient_matrix_UB_33      0.0274085000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7319
_reflns_number_total             9819
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.056
_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)+(0.0304P)²+1.6925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H5-O5
 0.98 with sigma of 0.02
3. Others
 Fixed Sof: O5(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
4.a Riding coordinates:
 O5(H5)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44)
4.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.61447(2) 0.93182(2) 0.24413(2) 0.02907(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54815(5) 1.01990(3) 0.12748(4) 0.04142(16) Uani 1 1 d . . . . .
S1 S 0.67593(6) 0.85783(4) 0.36414(4) 0.03997(16) Uani 1 1 d . . . . .
P1 P 0.44634(5) 0.91901(3) 0.23932(4) 0.03033(14) Uani 1 1 d . . . . .
P2 P 0.78085(5) 0.94202(4) 0.24119(4) 0.03366(15) Uani 1 1 d . . . . .
O1 O 0.57521(18) 0.80010(11) 0.12926(13) 0.0587(6) Uani 1 1 d . . . . .
O2 O 0.64154(14) 1.02640(9) 0.32156(10) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.8549(3) 1.16882(18) 0.68199(18) 0.1133(11) Uani 1 1 d . . . . .
O4 O 0.8579(2) 1.05549(18) 0.72137(16) 0.0880(9) Uani 1 1 d . . . . .
N1 N 0.8377(2) 1.1031(2) 0.66624(19) 0.0716(9) Uani 1 1 d . . . . .
C1 C 0.5902(2) 0.85102(14) 0.17238(16) 0.0372(6) Uani 1 1 d . . . . .
C2 C 0.6898(2) 1.03968(15) 0.40163(17) 0.0391(6) Uani 1 1 d . . . . .
C3 C 0.7288(2) 0.98466(16) 0.46829(16) 0.0409(6) Uani 1 1 d . . . . .
C4 C 0.7763(2) 1.00845(18) 0.55532(17) 0.0489(7) Uani 1 1 d . . . . .
H4 H 0.7999 0.9734 0.5992 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7878(2) 1.08138(19) 0.57529(18) 0.0533(8) Uani 1 1 d . . . . .
C6 C 0.7536(3) 1.13584(19) 0.5123(2) 0.0606(9) Uani 1 1 d . . . . .
H6 H 0.7637 1.1856 0.5275 0.073 Uiso 1 1 calc R . . . .
C7 C 0.7050(2) 1.11580(16) 0.42780(19) 0.0517(8) Uani 1 1 d . . . . .
H7 H 0.6810 1.1526 0.3860 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7206(2) 0.90708(16) 0.45272(16) 0.0438(7) Uani 1 1 d . . . . .
H8 H 0.7456 0.8787 0.5027 0.053 Uiso 1 1 calc R . . . .
C9 C 0.3430(2) 0.89594(13) 0.13610(15) 0.0359(6) Uani 1 1 d . . . . .
C10 C 0.3519(2) 0.90051(16) 0.05764(16) 0.0444(7) Uani 1 1 d . . . . .
H10 H 0.4118 0.9173 0.0555 0.053 Uiso 1 1 calc R . . . .
C11 C 0.2713(3) 0.87991(19) -0.01734(18) 0.0602(9) Uani 1 1 d . . . . .
H11 H 0.2775 0.8829 -0.0698 0.072 Uiso 1 1 calc R . . . .
C12 C 0.1829(3) 0.8554(2) -0.0152(2) 0.0681(10) Uani 1 1 d . . . . .
H12 H 0.1298 0.8407 -0.0659 0.082 Uiso 1 1 calc R . . . .
C13 C 0.1726(3) 0.8524(2) 0.0618(2) 0.0670(9) Uani 1 1 d . . . . .
H13 H 0.1116 0.8371 0.0631 0.080 Uiso 1 1 calc R . . . .
C14 C 0.2524(2) 0.87200(17) 0.13727(19) 0.0530(8) Uani 1 1 d . . . . .
H14 H 0.2454 0.8691 0.1894 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4383(2) 0.83942(14) 0.30316(15) 0.0353(6) Uani 1 1 d . . . . .
C16 C 0.4557(2) 0.77004(14) 0.27546(18) 0.0459(7) Uani 1 1 d . . . . .
H16 H 0.4650 0.7665 0.2244 0.055 Uiso 1 1 calc R . . . .
C17 C 0.4593(2) 0.70694(15) 0.32182(19) 0.0510(8) Uani 1 1 d . . . . .
H17 H 0.4701 0.6611 0.3018 0.061 Uiso 1 1 calc R . . . .
C18 C 0.4468(3) 0.71187(16) 0.39834(19) 0.0545(8) Uani 1 1 d . . . . .
H18 H 0.4514 0.6696 0.4312 0.065 Uiso 1 1 calc R . . . .
C19 C 0.4277(3) 0.77917(17) 0.42544(18) 0.0554(8) Uani 1 1 d . . . . .
H19 H 0.4181 0.7822 0.4764 0.066 Uiso 1 1 calc R . . . .
C20 C 0.4225(2) 0.84296(15) 0.37841(17) 0.0440(7) Uani 1 1 d . . . . .
H20 H 0.4083 0.8882 0.3974 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4014(2) 0.99940(14) 0.27775(16) 0.0354(6) Uani 1 1 d . . . . .
C22 C 0.3211(3) 1.04171(16) 0.2229(2) 0.0550(8) Uani 1 1 d . . . . .
H22 H 0.2869 1.0275 0.1657 0.066 Uiso 1 1 calc R . . . .
C23 C 0.2915(3) 1.10520(18) 0.2528(2) 0.0716(10) Uani 1 1 d . . . . .
H23 H 0.2377 1.1333 0.2154 0.086 Uiso 1 1 calc R . . . .
C24 C 0.3406(3) 1.12655(18) 0.3361(3) 0.0706(10) Uani 1 1 d . . . . .
H24 H 0.3201 1.1691 0.3557 0.085 Uiso 1 1 calc R . . . .
C25 C 0.4200(3) 1.08585(18) 0.3914(2) 0.0600(9) Uani 1 1 d . . . . .
H25 H 0.4530 1.1008 0.4485 0.072 Uiso 1 1 calc R . . . .
C26 C 0.4518(2) 1.02266(16) 0.36336(17) 0.0466(7) Uani 1 1 d . . . . .
H26 H 0.5066 0.9957 0.4013 0.056 Uiso 1 1 calc R . . . .
C27 C 0.7884(2) 0.90161(15) 0.14468(17) 0.0415(6) Uani 1 1 d . . . . .
C28 C 0.7077(2) 0.91222(17) 0.06542(17) 0.0488(7) Uani 1 1 d . . . . .
H28 H 0.6530 0.9414 0.0618 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7086(3) 0.8794(2) -0.0080(2) 0.0647(9) Uani 1 1 d . . . . .
H29 H 0.6554 0.8879 -0.0611 0.078 Uiso 1 1 calc R . . . .
C30 C 0.7872(3) 0.8347(3) -0.0033(2) 0.0851(13) Uani 1 1 d . . . . .
H30 H 0.7853 0.8105 -0.0523 0.102 Uiso 1 1 calc R . . . .
C31 C 0.8688(4) 0.8255(3) 0.0736(3) 0.0968(15) Uani 1 1 d . . . . .
H31 H 0.9234 0.7968 0.0762 0.116 Uiso 1 1 calc R . . . .
C32 C 0.8699(3) 0.8593(2) 0.1479(2) 0.0721(11) Uani 1 1 d . . . . .
H32 H 0.9257 0.8534 0.1999 0.086 Uiso 1 1 calc R . . . .
C33 C 0.8393(2) 1.03338(15) 0.24981(16) 0.0411(6) Uani 1 1 d . . . . .
C34 C 0.9359(3) 1.03806(19) 0.2509(2) 0.0630(9) Uani 1 1 d . . . . .
H34 H 0.9693 0.9952 0.2464 0.076 Uiso 1 1 calc R . . . .
C35 C 0.9829(3) 1.1066(2) 0.2586(2) 0.0758(11) Uani 1 1 d . . . . .
H35 H 1.0480 1.1095 0.2603 0.091 Uiso 1 1 calc R . . . .
C36 C 0.9330(3) 1.1698(2) 0.2639(2) 0.0681(10) Uani 1 1 d . . . . .
H36 H 0.9644 1.2157 0.2691 0.082 Uiso 1 1 calc R . . . .
C37 C 0.8373(3) 1.16551(17) 0.26140(19) 0.0580(8) Uani 1 1 d . . . . .
H37 H 0.8037 1.2086 0.2647 0.070 Uiso 1 1 calc R . . . .
C38 C 0.7899(2) 1.09768(15) 0.25405(17) 0.0457(7) Uani 1 1 d . . . . .
H38 H 0.7245 1.0954 0.2520 0.055 Uiso 1 1 calc R . . . .
C39 C 0.8746(2) 0.89021(14) 0.33020(17) 0.0381(6) Uani 1 1 d . . . . .
C40 C 0.9383(3) 0.92532(17) 0.40460(19) 0.0539(8) Uani 1 1 d . . . . .
H40 H 0.9400 0.9768 0.4073 0.065 Uiso 1 1 calc R . . . .
C41 C 0.9998(3) 0.8841(2) 0.4752(2) 0.0696(10) Uani 1 1 d . . . . .
H41 H 1.0415 0.9083 0.5254 0.084 Uiso 1 1 calc R . . . .
C42 C 1.0003(3) 0.8095(2) 0.4725(2) 0.0688(10) Uani 1 1 d . . . . .
H42 H 1.0427 0.7825 0.5202 0.083 Uiso 1 1 calc R . . . .
C43 C 0.9380(3) 0.77385(18) 0.3992(2) 0.0639(9) Uani 1 1 d . . . . .
H43 H 0.9386 0.7224 0.3968 0.077 Uiso 1 1 calc R . . . .
C44 C 0.8743(2) 0.81339(16) 0.3290(2) 0.0517(7) Uani 1 1 d . . . . .
H44 H 0.8306 0.7884 0.2803 0.062 Uiso 1 1 calc R . . . .
O5 O -0.0273(7) 0.9771(5) -0.0408(8) 0.159(4) Uani 0.5 1 d D . P . .
H5 H -0.0273 0.9857 0.0174 0.16(3) Uiso 1 1 d DR . . . .
C45 C -0.0592(8) 0.9358(6) -0.0823(7) 0.097(3) Uani 0.5 1 d . . P . .
H45A H -0.1180 0.9540 -0.1295 0.146 Uiso 0.5 1 calc GR . P . .
H45B H -0.0786 0.8969 -0.0533 0.146 Uiso 0.5 1 calc GR . P . .
H45C H -0.0115 0.9169 -0.1037 0.146 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4133(6) . ?
Ru1 S1 2.2915(7) . ?
Ru1 P1 2.4044(7) . ?
Ru1 P2 2.4269(7) . ?
Ru1 O2 2.0912(16) . ?
Ru1 C1 1.839(3) . ?
S1 C8 1.637(3) . ?
P1 C9 1.832(3) . ?
P1 C15 1.829(2) . ?
P1 C21 1.814(2) . ?
P2 C27 1.833(3) . ?
P2 C33 1.831(3) . ?
P2 C39 1.826(3) . ?
O1 C1 1.139(3) . ?
O2 C2 1.274(3) . ?
O3 N1 1.218(4) . ?
O4 N1 1.215(4) . ?
N1 C5 1.467(4) . ?
C2 C3 1.437(4) . ?
C2 C7 1.433(4) . ?
C3 C4 1.419(4) . ?
C3 C8 1.421(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.352(4) . ?
C5 C6 1.387(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.388(3) . ?
C9 C14 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(4) . ?
C15 C20 1.384(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(4) . ?
C21 C26 1.400(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(4) . ?
C27 C32 1.384(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(4) . ?
C33 C38 1.379(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.369(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.367(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(4) . ?
C39 C44 1.386(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.347(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(4) . ?
C44 H44 0.9300 . ?
O5 O5 1.53(2) 3_575 ?
O5 H5 0.9990 . ?
O5 C45 1.000(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
Cl1 Ru1 P2 90.16(2) . . ?
S1 Ru1 Cl1 173.97(2) . . ?
S1 Ru1 P1 89.93(2) . . ?
S1 Ru1 P2 91.70(3) . . ?
P1 Ru1 Cl1 88.49(2) . . ?
P1 Ru1 P2 176.92(2) . . ?
O2 Ru1 Cl1 83.61(5) . . ?
O2 Ru1 S1 90.63(5) . . ?
O2 Ru1 P1 91.77(5) . . ?
O2 Ru1 P2 90.83(5) . . ?
C1 Ru1 Cl1 94.22(8) . . ?
C1 Ru1 S1 91.56(8) . . ?
C1 Ru1 P1 88.85(9) . . ?
C1 Ru1 P2 88.49(9) . . ?
C1 Ru1 O2 177.72(9) . . ?
C8 S1 Ru1 111.48(10) . . ?
C9 P1 Ru1 118.44(9) . . ?
C15 P1 Ru1 111.01(9) . . ?
C15 P1 C9 99.51(11) . . ?
C21 P1 Ru1 114.36(9) . . ?
C21 P1 C9 104.67(12) . . ?
C21 P1 C15 107.38(11) . . ?
C27 P2 Ru1 113.70(10) . . ?
C33 P2 Ru1 119.61(10) . . ?
C33 P2 C27 103.81(12) . . ?
C39 P2 Ru1 110.73(9) . . ?
C39 P2 C27 104.07(12) . . ?
C39 P2 C33 103.35(13) . . ?
C2 O2 Ru1 134.88(17) . . ?
O3 N1 C5 117.4(4) . . ?
O4 N1 O3 123.7(3) . . ?
O4 N1 C5 118.8(3) . . ?
O1 C1 Ru1 178.7(2) . . ?
O2 C2 C3 125.5(2) . . ?
O2 C2 C7 117.4(3) . . ?
C7 C2 C3 117.1(2) . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 C8 117.4(3) . . ?
C8 C3 C2 123.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 N1 118.8(3) . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 N1 119.4(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.9(3) . . ?
C6 C7 H7 119.1 . . ?
S1 C8 H8 113.7 . . ?
C3 C8 S1 132.7(2) . . ?
C3 C8 H8 113.7 . . ?
C10 C9 P1 123.2(2) . . ?
C14 C9 P1 117.88(19) . . ?
C14 C9 C10 118.9(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P1 116.29(18) . . ?
C20 C15 P1 125.6(2) . . ?
C20 C15 C16 118.0(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P1 121.5(2) . . ?
C22 C21 C26 118.4(2) . . ?
C26 C21 P1 120.0(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P2 118.6(2) . . ?
C32 C27 P2 122.6(2) . . ?
C32 C27 C28 118.8(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P2 118.9(2) . . ?
C38 C33 P2 122.0(2) . . ?
C38 C33 C34 119.0(3) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.1(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P2 121.3(2) . . ?
C40 C39 C44 118.0(3) . . ?
C44 C39 P2 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C45 O5 O5 163.9(16) . 3_575 ?
C45 O5 H5 128.6 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10 Cl1 0.93 2.62 3.370(3) 138.4 .
C28 H28 Cl1 0.93 2.62 3.481(3) 153.7 .
C38 H38 O2 0.93 2.35 3.083(3) 135.9 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.110
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_rrk5l4
_database_code_depnum_ccdc_archive 'CCDC 1472340'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2016-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H12 N2 O3 S'
_chemical_formula_sum            'C11 H12 N2 O3 S'
_chemical_formula_weight         252.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S1 O3 N2 C11 H12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 21/c'
_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                   10.8253(6)
_cell_length_b                   10.6426(6)
_cell_length_c                   10.4358(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.913(6)
_cell_angle_gamma                90
_cell_volume                     1176.40(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7200
_cell_measurement_theta_min      4.2860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.339
_diffrn_reflns_theta_min         3.596
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  77.00   1.00   47.02    --    9.75  57.00-150.00   92
  2  ω    -40.00  62.00   1.00   47.02    --  -11.62  57.00 -60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0097981000
_diffrn_orient_matrix_UB_12      0.0079740000
_diffrn_orient_matrix_UB_13      -0.0688305000
_diffrn_orient_matrix_UB_21      0.0248308000
_diffrn_orient_matrix_UB_22      -0.0609050000
_diffrn_orient_matrix_UB_23      -0.0059842000
_diffrn_orient_matrix_UB_31      -0.0614109000
_diffrn_orient_matrix_UB_32      -0.0259048000
_diffrn_orient_matrix_UB_33      -0.0070784000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1873
_reflns_number_total             2826
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.6492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1419
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.06053(7) 0.96033(7) 0.16194(6) 0.0469(2) Uani 1 1 d . . . . .
O1 O 0.11150(18) 0.74872(18) 0.4681(2) 0.0496(5) Uani 1 1 d . . . . .
H1 H 0.1054 0.6916 0.5192 0.074 Uiso 1 1 calc GR . . . .
O2 O 0.5293(2) 0.7527(3) 0.1408(3) 0.0778(8) Uani 1 1 d . . . . .
O3 O 0.5760(3) 0.5808(3) 0.2441(4) 0.1064(11) Uani 1 1 d . . . . .
N1 N 0.18216(19) 1.02275(19) 0.39767(19) 0.0367(5) Uani 1 1 d . . . . .
N2 N 0.5104(2) 0.6728(3) 0.2187(3) 0.0547(7) Uani 1 1 d . . . . .
C1 C 0.1635(2) 0.9387(2) 0.3040(2) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.1204(3) 1.1469(3) 0.3860(3) 0.0496(7) Uani 1 1 d . . . . .
H2A H 0.0314 1.1392 0.3876 0.060 Uiso 1 1 calc R . . . .
H2B H 0.1289 1.1885 0.3056 0.060 Uiso 1 1 calc R . . . .
C3 C 0.1896(3) 1.2178(3) 0.5038(4) 0.0718(10) Uani 1 1 d . . . . .
H3A H 0.2577 1.2671 0.4819 0.086 Uiso 1 1 calc R . . . .
H3B H 0.1327 1.2736 0.5370 0.086 Uiso 1 1 calc R . . . .
C4 C 0.2390(5) 1.1217(4) 0.6000(4) 0.1015(16) Uani 1 1 d . . . . .
H4A H 0.1765 1.0998 0.6508 0.122 Uiso 1 1 calc R . . . .
H4B H 0.3141 1.1519 0.6593 0.122 Uiso 1 1 calc R . . . .
C5 C 0.2700(3) 1.0091(3) 0.5252(3) 0.0552(8) Uani 1 1 d . . . . .
H5A H 0.3572 1.0112 0.5153 0.066 Uiso 1 1 calc R . . . .
H5B H 0.2550 0.9314 0.5681 0.066 Uiso 1 1 calc R . . . .
C6 C 0.2381(2) 0.8192(2) 0.3268(2) 0.0301(5) Uani 1 1 d . . . . .
C7 C 0.2069(2) 0.7240(2) 0.4075(2) 0.0363(6) Uani 1 1 d . . . . .
C8 C 0.2738(3) 0.6111(2) 0.4220(3) 0.0426(6) Uani 1 1 d . . . . .
H8 H 0.2502 0.5470 0.4725 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3740(2) 0.5940(2) 0.3626(3) 0.0427(6) Uani 1 1 d . . . . .
H9 H 0.4205 0.5199 0.3744 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4050(2) 0.6894(2) 0.2842(3) 0.0387(6) Uani 1 1 d . . . . .
C11 C 0.3375(2) 0.8005(2) 0.2646(2) 0.0351(5) Uani 1 1 d . . . . .
H11 H 0.3589 0.8622 0.2100 0.042 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
S1 C1 1.676(2) . ?
O1 H1 0.8200 . ?
O1 C7 1.343(3) . ?
O2 N2 1.221(3) . ?
O3 N2 1.206(3) . ?
N1 C1 1.310(3) . ?
N1 C2 1.474(3) . ?
N1 C5 1.474(3) . ?
N2 C10 1.458(4) . ?
C1 C6 1.499(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.455(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.403(3) . ?
C6 C11 1.380(3) . ?
C7 C8 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?

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
C7 O1 H1 109.5 . . ?
C1 N1 C2 123.6(2) . . ?
C1 N1 C5 125.3(2) . . ?
C5 N1 C2 111.1(2) . . ?
O2 N2 C10 118.8(2) . . ?
O3 N2 O2 122.7(3) . . ?
O3 N2 C10 118.5(3) . . ?
N1 C1 S1 122.56(18) . . ?
N1 C1 C6 117.8(2) . . ?
C6 C1 S1 119.67(17) . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 H2B 111.0 . . ?
N1 C2 C3 104.0(2) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 C2 105.2(3) . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
C3 C4 C5 106.9(3) . . ?
H4A C4 H4B 108.6 . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
N1 C5 C4 102.6(2) . . ?
N1 C5 H5A 111.2 . . ?
N1 C5 H5B 111.2 . . ?
C4 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.2 . . ?
C7 C6 C1 121.3(2) . . ?
C11 C6 C1 119.6(2) . . ?
C11 C6 C7 119.0(2) . . ?
O1 C7 C6 116.4(2) . . ?
O1 C7 C8 123.4(2) . . ?
C8 C7 C6 120.2(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(2) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 N2 119.7(2) . . ?
C11 C10 N2 118.4(2) . . ?
C11 C10 C9 121.9(2) . . ?
C6 C11 C10 119.5(2) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5B O1 0.97 2.57 3.249(4) 127.0 .
C11 H11 O3 0.93 2.45 3.134(4) 130.5 2_655

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.126
_oxdiff_exptl_absorpt_empirical_full_min 0.914
####################################################################### 
# 
# 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_rrk5c4
_database_code_depnum_ccdc_archive 'CCDC 1518538'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_audit_creation_date             2016-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 N2 O4 P2 Ru S'
_chemical_formula_sum            'C48 H42 N2 O4 P2 Ru S'
_chemical_formula_weight         905.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 S1 O4 N2 C45 H45'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   14.9180(6)
_cell_length_b                   15.6202(6)
_cell_length_c                   18.3400(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.113(4)
_cell_angle_gamma                90
_cell_volume                     4270.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8903
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0290
_cell_measurement_theta_min      3.5950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.581
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  32.00   1.00   67.50    --    9.75  38.00  90.00   47
  2  ω    -63.00  45.00   1.00   67.50    --    9.75 -19.00  30.00  108
  3  ω    -87.00 -35.00   1.00   67.50    --  -11.62-179.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098496000
_diffrn_orient_matrix_UB_12      0.0248819000
_diffrn_orient_matrix_UB_13      -0.0316756000
_diffrn_orient_matrix_UB_21      -0.0436976000
_diffrn_orient_matrix_UB_22      0.0079499000
_diffrn_orient_matrix_UB_23      0.0123504000
_diffrn_orient_matrix_UB_31      0.0159436000
_diffrn_orient_matrix_UB_32      0.0371287000
_diffrn_orient_matrix_UB_33      0.0185693000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7540
_reflns_number_total             10152
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.026
_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)+(0.0380P)²+0.9940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), 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 0.30928(2) 0.94501(2) 0.25416(2) 0.02698(7) Uani 1 1 d . . . . .
S1 S 0.36863(5) 0.84819(4) 0.16671(4) 0.03612(16) Uani 1 1 d . . . . .
P1 P 0.25629(4) 1.01652(4) 0.36065(4) 0.02925(15) Uani 1 1 d . . . . .
P2 P 0.21835(5) 0.99976(4) 0.15678(4) 0.03412(16) Uani 1 1 d . . . . .
O1 O 0.44253(15) 1.08071(14) 0.22238(13) 0.0573(6) Uani 1 1 d . . . . .
O2 O 0.21731(11) 0.84851(10) 0.28109(9) 0.0305(4) Uani 1 1 d . . . . .
O3 O 0.19894(16) 0.45108(13) 0.28082(17) 0.0744(8) Uani 1 1 d . . . . .
O4 O 0.33690(17) 0.46900(14) 0.25810(17) 0.0763(8) Uani 1 1 d . . . . .
N1 N 0.41086(13) 0.85528(13) 0.30730(12) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.26318(17) 0.49759(15) 0.27038(15) 0.0478(6) Uani 1 1 d . . . . .
C1 C 0.38984(19) 1.02933(17) 0.23501(15) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.39377(16) 0.78627(15) 0.25003(14) 0.0304(6) Uani 1 1 d . . . . .
H2 H 0.447964 0.751816 0.244345 0.036 Uiso 1 1 calc R . . . .
C3 C 0.50568(17) 0.88469(19) 0.30083(18) 0.0459(7) Uani 1 1 d . . . . .
H3A H 0.514048 0.940476 0.323292 0.055 Uiso 1 1 calc R . . . .
H3B H 0.520742 0.888697 0.249946 0.055 Uiso 1 1 calc R . . . .
C4 C 0.5648(2) 0.8177(2) 0.3404(2) 0.0653(10) Uani 1 1 d . . . . .
H4A H 0.612081 0.845084 0.369684 0.078 Uiso 1 1 calc R . . . .
H4B H 0.591906 0.779594 0.305682 0.078 Uiso 1 1 calc R . . . .
C5 C 0.5011(2) 0.7681(2) 0.38903(19) 0.0579(9) Uani 1 1 d . . . . .
H5A H 0.492931 0.709757 0.371916 0.070 Uiso 1 1 calc R . . . .
H5B H 0.523796 0.766960 0.439258 0.070 Uiso 1 1 calc R . . . .
C6 C 0.41293(19) 0.81841(18) 0.38202(15) 0.0409(7) Uani 1 1 d . . . . .
H6A H 0.361997 0.780843 0.388220 0.049 Uiso 1 1 calc R . . . .
H6B H 0.411604 0.863429 0.418392 0.049 Uiso 1 1 calc R . . . .
C7 C 0.31603(16) 0.72963(15) 0.26636(13) 0.0283(5) Uani 1 1 d . . . . .
C8 C 0.23024(16) 0.76622(15) 0.27880(14) 0.0291(5) Uani 1 1 d . . . . .
C9 C 0.15820(18) 0.71026(16) 0.28930(16) 0.0388(6) Uani 1 1 d . . . . .
H9 H 0.101987 0.732930 0.298143 0.047 Uiso 1 1 calc R . . . .
C10 C 0.16852(18) 0.62291(17) 0.28687(16) 0.0417(7) Uani 1 1 d . . . . .
H10 H 0.119988 0.586927 0.294134 0.050 Uiso 1 1 calc R . . . .
C11 C 0.25211(18) 0.58921(16) 0.27346(15) 0.0352(6) Uani 1 1 d . . . . .
C12 C 0.32546(17) 0.64183(16) 0.26440(14) 0.0323(6) Uani 1 1 d . . . . .
H12 H 0.381451 0.617861 0.256933 0.039 Uiso 1 1 calc R . . . .
C13 C 0.26887(18) 0.95632(16) 0.44701(15) 0.0349(6) Uani 1 1 d . . . . .
C14 C 0.3176(2) 0.9845(2) 0.50811(17) 0.0495(8) Uani 1 1 d . . . . .
H14 H 0.348345 1.036218 0.506743 0.059 Uiso 1 1 calc R . . . .
C15 C 0.3208(3) 0.9355(3) 0.57151(18) 0.0650(10) Uani 1 1 d . . . . .
H15 H 0.353366 0.954952 0.612456 0.078 Uiso 1 1 calc R . . . .
C16 C 0.2767(2) 0.8595(2) 0.57408(19) 0.0644(10) Uani 1 1 d . . . . .
H16 H 0.280253 0.826614 0.616365 0.077 Uiso 1 1 calc R . . . .
C17 C 0.2268(2) 0.8311(2) 0.51450(18) 0.0530(8) Uani 1 1 d . . . . .
H17 H 0.196175 0.779322 0.516543 0.064 Uiso 1 1 calc R . . . .
C18 C 0.2223(2) 0.87976(18) 0.45124(16) 0.0434(7) Uani 1 1 d . . . . .
H18 H 0.187621 0.860867 0.411225 0.052 Uiso 1 1 calc R . . . .
C19 C 0.31396(18) 1.11751(16) 0.38002(14) 0.0345(6) Uani 1 1 d . . . . .
C20 C 0.40719(19) 1.11564(19) 0.39030(17) 0.0473(7) Uani 1 1 d . . . . .
H20 H 0.436850 1.063297 0.392779 0.057 Uiso 1 1 calc R . . . .
C21 C 0.4558(2) 1.1906(2) 0.39683(19) 0.0595(9) Uani 1 1 d . . . . .
H21 H 0.517767 1.188357 0.404150 0.071 Uiso 1 1 calc R . . . .
C22 C 0.4137(3) 1.2679(2) 0.3926(2) 0.0690(11) Uani 1 1 d . . . . .
H22 H 0.446999 1.318203 0.395672 0.083 Uiso 1 1 calc R . . . .
C23 C 0.3217(3) 1.2715(2) 0.3839(2) 0.0668(10) Uani 1 1 d . . . . .
H23 H 0.292776 1.324236 0.381712 0.080 Uiso 1 1 calc R . . . .
C24 C 0.2723(2) 1.19663(18) 0.37839(18) 0.0485(8) Uani 1 1 d . . . . .
H24 H 0.210055 1.199558 0.373518 0.058 Uiso 1 1 calc R . . . .
C25 C 0.13593(17) 1.03676(16) 0.36816(15) 0.0332(6) Uani 1 1 d . . . . .
C26 C 0.1027(2) 1.07907(18) 0.42853(17) 0.0456(7) Uani 1 1 d . . . . .
H26 H 0.142202 1.104214 0.462579 0.055 Uiso 1 1 calc R . . . .
C27 C 0.0121(2) 1.0837(2) 0.4379(2) 0.0599(9) Uani 1 1 d . . . . .
H27 H -0.009691 1.112700 0.477808 0.072 Uiso 1 1 calc R . . . .
C28 C -0.0465(2) 1.0457(2) 0.3883(2) 0.0636(10) Uani 1 1 d . . . . .
H28 H -0.107985 1.049114 0.394581 0.076 Uiso 1 1 calc R . . . .
C29 C -0.0148(2) 1.0028(2) 0.3297(2) 0.0558(9) Uani 1 1 d . . . . .
H29 H -0.054655 0.976472 0.296666 0.067 Uiso 1 1 calc R . . . .
C30 C 0.07644(19) 0.99836(18) 0.31936(17) 0.0433(7) Uani 1 1 d . . . . .
H30 H 0.097612 0.969283 0.279230 0.052 Uiso 1 1 calc R . . . .
C31 C 0.2760(2) 0.98774(18) 0.07085(15) 0.0408(7) Uani 1 1 d . . . . .
C32 C 0.3467(3) 1.0426(2) 0.0564(2) 0.0652(10) Uani 1 1 d . . . . .
H32 H 0.362489 1.085571 0.089597 0.078 Uiso 1 1 calc R . . . .
C33 C 0.3937(3) 1.0339(3) -0.0068(2) 0.0845(13) Uani 1 1 d . . . . .
H33 H 0.440895 1.070815 -0.015697 0.101 Uiso 1 1 calc R . . . .
C34 C 0.3710(3) 0.9710(3) -0.0563(2) 0.0836(13) Uani 1 1 d . . . . .
H34 H 0.402468 0.965694 -0.098926 0.100 Uiso 1 1 calc R . . . .
C35 C 0.3029(3) 0.9169(3) -0.0432(2) 0.0756(11) Uani 1 1 d . . . . .
H35 H 0.288225 0.873707 -0.076446 0.091 Uiso 1 1 calc R . . . .
C36 C 0.2548(2) 0.9254(2) 0.01980(17) 0.0553(8) Uani 1 1 d . . . . .
H36 H 0.207299 0.888420 0.027700 0.066 Uiso 1 1 calc R . . . .
C37 C 0.1881(2) 1.11313(18) 0.14956(16) 0.0480(8) Uani 1 1 d . . . . .
C38 C 0.1935(3) 1.1658(2) 0.2065(2) 0.0824(13) Uani 1 1 d . . . . .
H38 H 0.213594 1.144654 0.251592 0.099 Uiso 1 1 calc R . . . .
C39 C 0.1701(4) 1.2515(2) 0.2005(3) 0.122(2) Uani 1 1 d . . . . .
H39 H 0.172238 1.286047 0.241812 0.147 Uiso 1 1 calc R . . . .
C40 C 0.1448(4) 1.2847(2) 0.1369(3) 0.118(2) Uani 1 1 d . . . . .
H40 H 0.134041 1.343174 0.132549 0.142 Uiso 1 1 calc R . . . .
C41 C 0.1347(6) 1.2329(3) 0.0782(3) 0.163(3) Uani 1 1 d . . . . .
H41 H 0.112326 1.254948 0.034128 0.196 Uiso 1 1 calc R . . . .
C42 C 0.1577(4) 1.1466(3) 0.0834(2) 0.129(2) Uani 1 1 d . . . . .
H42 H 0.152572 1.111650 0.042479 0.155 Uiso 1 1 calc R . . . .
C43 C 0.11292(19) 0.94283(19) 0.13799(15) 0.0436(7) Uani 1 1 d . . . . .
C44 C 0.1138(2) 0.8538(2) 0.13857(17) 0.0541(8) Uani 1 1 d . . . . .
H44 H 0.167352 0.824853 0.148679 0.065 Uiso 1 1 calc R . . . .
C45 C 0.0361(3) 0.8079(3) 0.1243(2) 0.0823(13) Uani 1 1 d . . . . .
H45 H 0.036804 0.748415 0.125286 0.099 Uiso 1 1 calc R . . . .
C46 C -0.0429(3) 0.8515(4) 0.1084(3) 0.0947(16) Uani 1 1 d . . . . .
H46 H -0.095557 0.820928 0.099058 0.114 Uiso 1 1 calc R . . . .
C47 C -0.0445(3) 0.9383(4) 0.1063(3) 0.0968(16) Uani 1 1 d . . . . .
H47 H -0.097794 0.966800 0.094393 0.116 Uiso 1 1 calc R . . . .
C48 C 0.0324(2) 0.9840(3) 0.1218(2) 0.0711(11) Uani 1 1 d . . . . .
H48 H 0.030447 1.043515 0.121464 0.085 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 S1 2.3976(7) . ?
Ru1 P1 2.4084(7) . ?
Ru1 P2 2.3627(7) . ?
Ru1 O2 2.1090(16) . ?
Ru1 N1 2.259(2) . ?
Ru1 C1 1.826(3) . ?
S1 C2 1.835(3) . ?
P1 C13 1.846(3) . ?
P1 C19 1.825(3) . ?
P1 C25 1.833(3) . ?
P2 C31 1.833(3) . ?
P2 C37 1.831(3) . ?
P2 C43 1.828(3) . ?
O1 C1 1.153(3) . ?
O2 C8 1.301(3) . ?
O3 N2 1.223(3) . ?
O4 N2 1.216(3) . ?
N1 C2 1.520(3) . ?
N1 C3 1.496(3) . ?
N1 C6 1.486(3) . ?
N2 C11 1.442(3) . ?
C2 C7 1.498(3) . ?
C3 C4 1.534(4) . ?
C4 C5 1.537(5) . ?
C5 C6 1.533(4) . ?
C7 C8 1.428(3) . ?
C7 C12 1.379(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.374(3) . ?
C10 C11 1.384(4) . ?
C11 C12 1.384(4) . ?
C13 C14 1.385(4) . ?
C13 C18 1.387(4) . ?
C14 C15 1.391(4) . ?
C15 C16 1.360(5) . ?
C16 C17 1.373(5) . ?
C17 C18 1.387(4) . ?
C19 C20 1.397(4) . ?
C19 C24 1.383(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.362(5) . ?
C22 C23 1.377(5) . ?
C23 C24 1.385(4) . ?
C25 C26 1.396(4) . ?
C25 C30 1.375(4) . ?
C26 C27 1.370(4) . ?
C27 C28 1.374(5) . ?
C28 C29 1.365(5) . ?
C29 C30 1.382(4) . ?
C31 C32 1.392(4) . ?
C31 C36 1.379(4) . ?
C32 C33 1.383(5) . ?
C33 C34 1.372(6) . ?
C34 C35 1.349(6) . ?
C35 C36 1.389(5) . ?
C37 C38 1.330(4) . ?
C37 C42 1.382(5) . ?
C38 C39 1.387(5) . ?
C39 C40 1.317(6) . ?
C40 C41 1.351(6) . ?
C41 C42 1.393(5) . ?
C43 C44 1.391(4) . ?
C43 C48 1.385(4) . ?
C44 C45 1.380(5) . ?
C45 C46 1.382(6) . ?
C46 C47 1.356(6) . ?
C47 C48 1.373(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 P1 167.25(2) . . ?
P2 Ru1 S1 86.48(2) . . ?
P2 Ru1 P1 104.40(2) . . ?
O2 Ru1 S1 88.01(5) . . ?
O2 Ru1 P1 84.60(5) . . ?
O2 Ru1 P2 94.32(5) . . ?
O2 Ru1 N1 83.53(7) . . ?
N1 Ru1 S1 68.82(6) . . ?
N1 Ru1 P1 99.96(6) . . ?
N1 Ru1 P2 155.24(6) . . ?
C1 Ru1 S1 93.69(9) . . ?
C1 Ru1 P1 93.41(9) . . ?
C1 Ru1 P2 87.54(9) . . ?
C1 Ru1 O2 177.56(10) . . ?
C1 Ru1 N1 95.44(10) . . ?
C2 S1 Ru1 81.06(8) . . ?
C13 P1 Ru1 115.70(8) . . ?
C19 P1 Ru1 113.09(9) . . ?
C19 P1 C13 103.95(12) . . ?
C19 P1 C25 106.99(12) . . ?
C25 P1 Ru1 119.50(9) . . ?
C25 P1 C13 95.30(12) . . ?
C31 P2 Ru1 109.77(9) . . ?
C37 P2 Ru1 122.54(10) . . ?
C37 P2 C31 99.17(14) . . ?
C43 P2 Ru1 115.62(10) . . ?
C43 P2 C31 102.48(13) . . ?
C43 P2 C37 104.38(14) . . ?
C8 O2 Ru1 126.89(15) . . ?
C2 N1 Ru1 92.81(13) . . ?
C3 N1 Ru1 113.36(16) . . ?
C3 N1 C2 107.3(2) . . ?
C6 N1 Ru1 129.00(16) . . ?
C6 N1 C2 111.1(2) . . ?
C6 N1 C3 101.8(2) . . ?
O3 N2 C11 119.5(2) . . ?
O4 N2 O3 122.0(2) . . ?
O4 N2 C11 118.5(2) . . ?
O1 C1 Ru1 178.0(3) . . ?
N1 C2 S1 103.03(15) . . ?
C7 C2 S1 109.99(17) . . ?
C7 C2 N1 113.1(2) . . ?
N1 C3 C4 106.4(2) . . ?
C3 C4 C5 105.1(2) . . ?
C6 C5 C4 103.9(3) . . ?
N1 C6 C5 105.3(2) . . ?
C8 C7 C2 120.1(2) . . ?
C12 C7 C2 120.1(2) . . ?
C12 C7 C8 119.7(2) . . ?
O2 C8 C7 122.4(2) . . ?
O2 C8 C9 119.7(2) . . ?
C9 C8 C7 117.9(2) . . ?
C10 C9 C8 121.8(2) . . ?
C9 C10 C11 119.1(3) . . ?
C10 C11 N2 119.3(2) . . ?
C12 C11 N2 119.5(2) . . ?
C12 C11 C10 121.2(2) . . ?
C7 C12 C11 120.4(2) . . ?
C14 C13 P1 124.5(2) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 P1 116.9(2) . . ?
C13 C14 C15 120.2(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 120.3(3) . . ?
C16 C17 C18 119.8(3) . . ?
C13 C18 C17 120.7(3) . . ?
C20 C19 P1 117.9(2) . . ?
C24 C19 P1 124.0(2) . . ?
C24 C19 C20 117.8(3) . . ?
C21 C20 C19 120.7(3) . . ?
C22 C21 C20 120.5(3) . . ?
C21 C22 C23 119.9(3) . . ?
C22 C23 C24 120.0(3) . . ?
C19 C24 C23 121.0(3) . . ?
C26 C25 P1 121.2(2) . . ?
C30 C25 P1 119.1(2) . . ?
C30 C25 C26 118.9(3) . . ?
C27 C26 C25 120.3(3) . . ?
C26 C27 C28 120.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 120.3(3) . . ?
C25 C30 C29 120.2(3) . . ?
C32 C31 P2 118.9(2) . . ?
C36 C31 P2 123.5(2) . . ?
C36 C31 C32 117.5(3) . . ?
C33 C32 C31 120.6(4) . . ?
C34 C33 C32 120.4(4) . . ?
C35 C34 C33 119.9(4) . . ?
C34 C35 C36 120.2(4) . . ?
C31 C36 C35 121.3(3) . . ?
C38 C37 P2 122.3(2) . . ?
C38 C37 C42 117.6(3) . . ?
C42 C37 P2 120.1(2) . . ?
C37 C38 C39 121.8(4) . . ?
C40 C39 C38 120.9(4) . . ?
C39 C40 C41 119.3(4) . . ?
C40 C41 C42 120.4(4) . . ?
C37 C42 C41 119.9(4) . . ?
C44 C43 P2 118.5(2) . . ?
C48 C43 P2 123.2(3) . . ?
C48 C43 C44 118.3(3) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 119.2(4) . . ?
C47 C46 C45 120.8(4) . . ?
C46 C47 C48 120.0(4) . . ?
C47 C48 C43 121.0(4) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.806
