#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7056469
loop_
_publ_author_name
'Kumar, Ramasamy Raj'
'Ramesh, Rengan'
'Małecki, Jan Grzegorz'
_publ_section_title
;
 Versatile coordination ability of thioamide ligand in Ru(ii) complexes:
 synthesis, computational studies, in vitro anticancer activity and
 apoptosis induction
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              9130
_journal_page_last               9141
_journal_paper_doi               10.1039/C7NJ01828B
_journal_volume                  41
_journal_year                    2017
_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_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.726(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4223(6)
_cell_length_b                   18.0430(5)
_cell_length_c                   16.9397(6)
_cell_measurement_reflns_used    7169
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.3950
_cell_measurement_theta_min      3.7250
_cell_volume                     4035.5(3)
_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)'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_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_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
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.073
_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_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0388
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7319
_reflns_number_total             9819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01828b2.cif
_cod_data_source_block           rrk62
_cod_database_code               7056469
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'Ru1 P2 N2 S1 O4 Cl1 C48 H42'
_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.
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_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
#END Tags that were not found in dictionaries
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'
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_occupancy
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
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'
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_3
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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
