#------------------------------------------------------------------------------
#$Date: 2020-02-04 12:50:50 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/34/7703441.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_7703441
loop_
_publ_author_name
'Fandzloch, Marzena'
'Jaromin, Anna'
'Zaremba-Czogalla, Magdalena'
'Wojtczak, Andrzej'
'Lewińska, Agnieszka'
'Sitkowski, Jerzy'
'Wiśniewska, Joanna'
'Łakomska, Iwona'
'Gubernator, Jerzy'
_publ_section_title
;
 Nanoencapsulation of a ruthenium(ii) complex with triazolopyrimidine in
 liposomes as a tool for improving its anticancer activity against
 melanoma cell lines.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1207
_journal_page_last               1219
_journal_paper_doi               10.1039/c9dt03464a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'4(C30 H52 Cl2 N8 O2 Ru S2), 2(C H4 O), C H8 O2'
_chemical_formula_sum            'C31 H56 Cl2 N8 O3 Ru S2'
_chemical_formula_weight         824.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-12-02 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.104(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.4606(14)
_cell_length_b                   17.0002(4)
_cell_length_c                   17.9715(9)
_cell_measurement_reflns_used    8752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0258
_cell_measurement_theta_min      2.1322
_cell_volume                     8844.0(8)
_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_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.080
_diffrn_reflns_theta_min         2.268
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0522
_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)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5526
_reflns_number_total             9669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03464a2.cif
_cod_data_source_block           e715a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703441
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.949
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ru1 Ru 0.36753(2) 0.53439(2) -0.22906(2) 0.03622(13) Uani 1 1 d . . .
Cl1 Cl 0.34936(4) 0.64434(7) -0.32513(9) 0.0538(3) Uani 1 1 d . . .
Cl2 Cl 0.33673(4) 0.60655(7) -0.15087(8) 0.0512(3) Uani 1 1 d . . .
N1 N 0.22037(13) 0.5151(2) -0.3852(2) 0.0409(9) Uani 1 1 d . . .
C2 C 0.26193(16) 0.5468(3) -0.3438(3) 0.0407(11) Uani 1 1 d . . .
H2A H 0.265998 0.600950 -0.337311 0.049 Uiso 1 1 calc R U .
N3 N 0.29801(11) 0.4975(2) -0.3115(2) 0.0344(8) Uani 1 1 d . . .
C3A C 0.27811(14) 0.4266(3) -0.3332(3) 0.0342(10) Uani 1 1 d . . .
N4 N 0.29884(12) 0.3558(2) -0.3172(2) 0.0371(9) Uani 1 1 d . . .
C5 C 0.27136(16) 0.2949(3) -0.3442(3) 0.0398(11) Uani 1 1 d . . .
C6 C 0.22227(16) 0.3021(3) -0.3895(3) 0.0461(12) Uani 1 1 d . . .
H6A H 0.204251 0.256825 -0.406766 0.055 Uiso 1 1 calc R U .
C7 C 0.20134(16) 0.3730(3) -0.4080(3) 0.0423(11) Uani 1 1 d . . .
N8 N 0.23104(12) 0.4365(2) -0.3787(2) 0.0389(9) Uani 1 1 d . . .
C51 C 0.29392(17) 0.2143(3) -0.3251(3) 0.0466(12) Uani 1 1 d . . .
C52 C 0.2886(2) 0.1765(3) -0.2548(3) 0.0632(15) Uani 1 1 d . . .
H52A H 0.256339 0.172196 -0.272894 0.076 Uiso 1 1 calc R U .
H52B H 0.302174 0.124967 -0.242848 0.076 Uiso 1 1 calc R U .
H52C H 0.303767 0.208117 -0.203732 0.076 Uiso 1 1 calc R U .
C53 C 0.3445(2) 0.2213(3) -0.2972(5) 0.086(2) Uani 1 1 d . . .
H53A H 0.347674 0.245378 -0.342338 0.103 Uiso 1 1 calc R U .
H53B H 0.359829 0.253002 -0.246288 0.103 Uiso 1 1 calc R U .
H53C H 0.358235 0.169852 -0.285404 0.103 Uiso 1 1 calc R U .
C54 C 0.2704(2) 0.1626(3) -0.4045(4) 0.0736(18) Uani 1 1 d . . .
H54A H 0.273533 0.185966 -0.449884 0.088 Uiso 1 1 calc R U .
H54B H 0.284540 0.111499 -0.391306 0.088 Uiso 1 1 calc R U .
H54C H 0.238228 0.157546 -0.422417 0.088 Uiso 1 1 calc R U .
C71 C 0.14907(16) 0.3869(3) -0.4600(4) 0.0564(14) Uani 1 1 d . . .
C72 C 0.13777(18) 0.4360(4) -0.5404(3) 0.0668(16) Uani 1 1 d . . .
H72A H 0.153365 0.485714 -0.522969 0.080 Uiso 1 1 calc R U .
H72B H 0.147870 0.408213 -0.574537 0.080 Uiso 1 1 calc R U .
H72C H 0.105031 0.444546 -0.573717 0.080 Uiso 1 1 calc R U .
C73 C 0.13360(18) 0.4312(4) -0.4036(4) 0.0796(19) Uani 1 1 d . . .
H73A H 0.149155 0.480960 -0.386543 0.095 Uiso 1 1 calc R U .
H73B H 0.100826 0.439590 -0.435902 0.095 Uiso 1 1 calc R U .
H73C H 0.141212 0.400457 -0.353385 0.095 Uiso 1 1 calc R U .
C74 C 0.12455(19) 0.3082(4) -0.4870(5) 0.091(2) Uani 1 1 d . . .
H74A H 0.091778 0.316629 -0.519573 0.109 Uiso 1 1 calc R U .
H74B H 0.134320 0.280627 -0.521727 0.109 Uiso 1 1 calc R U .
H74C H 0.132018 0.277602 -0.436771 0.109 Uiso 1 1 calc R U .
N11 N 0.42505(13) 0.3357(2) -0.0622(3) 0.0512(11) Uani 1 1 d . . .
C12 C 0.42178(16) 0.3954(3) -0.1120(3) 0.0501(13) Uani 1 1 d . . .
H12A H 0.445731 0.408559 -0.121770 0.060 Uiso 1 1 calc R U .
N13 N 0.38177(12) 0.4364(2) -0.1479(2) 0.0401(9) Uani 1 1 d . . .
C13A C 0.35642(15) 0.3989(3) -0.1199(3) 0.0373(10) Uani 1 1 d . . .
N14 N 0.31313(11) 0.4138(2) -0.1387(2) 0.0362(8) Uani 1 1 d . . .
C15 C 0.29672(15) 0.3677(3) -0.1009(3) 0.0372(10) Uani 1 1 d . . .
C16 C 0.32320(16) 0.3061(3) -0.0451(3) 0.0412(11) Uani 1 1 d . . .
H16A H 0.310226 0.275974 -0.019457 0.049 Uiso 1 1 calc R U .
C17 C 0.36637(16) 0.2892(2) -0.0275(3) 0.0389(11) Uani 1 1 d . . .
N18 N 0.38251(12) 0.3378(2) -0.0673(2) 0.0385(9) Uani 1 1 d . . .
C151 C 0.24683(15) 0.3822(3) -0.1230(3) 0.0417(11) Uani 1 1 d . . .
C152 C 0.22771(19) 0.4555(3) -0.1776(4) 0.0653(16) Uani 1 1 d . . .
H15A H 0.228871 0.449428 -0.229617 0.078 Uiso 1 1 calc R U .
H15B H 0.196266 0.463173 -0.191639 0.078 Uiso 1 1 calc R U .
H15C H 0.245865 0.500186 -0.146259 0.078 Uiso 1 1 calc R U .
C153 C 0.2449(2) 0.3922(5) -0.0406(4) 0.085(2) Uani 1 1 d . . .
H15D H 0.256950 0.345935 -0.005710 0.103 Uiso 1 1 calc R U .
H15E H 0.262999 0.437039 -0.009405 0.103 Uiso 1 1 calc R U .
H15F H 0.213401 0.400026 -0.054784 0.103 Uiso 1 1 calc R U .
C154 C 0.21788(19) 0.3110(3) -0.1731(4) 0.0748(18) Uani 1 1 d . . .
H15G H 0.229960 0.264499 -0.138530 0.090 Uiso 1 1 calc R U .
H15H H 0.186429 0.318701 -0.187176 0.090 Uiso 1 1 calc R U .
H15I H 0.219079 0.305016 -0.225066 0.090 Uiso 1 1 calc R U .
C171 C 0.39651(17) 0.2220(3) 0.0286(3) 0.0482(12) Uani 1 1 d . . .
C172 C 0.43932(19) 0.2571(3) 0.1067(4) 0.0679(16) Uani 1 1 d . . .
H17A H 0.456279 0.288293 0.087324 0.081 Uiso 1 1 calc R U .
H17B H 0.429784 0.289646 0.138649 0.081 Uiso 1 1 calc R U .
H17C H 0.458628 0.215403 0.142817 0.081 Uiso 1 1 calc R U .
C173 C 0.4101(2) 0.1684(3) -0.0234(4) 0.0746(18) Uani 1 1 d . . .
H17D H 0.426520 0.198338 -0.044727 0.090 Uiso 1 1 calc R U .
H17E H 0.429457 0.126728 0.012772 0.090 Uiso 1 1 calc R U .
H17F H 0.382734 0.146360 -0.070868 0.090 Uiso 1 1 calc R U .
C174 C 0.3706(2) 0.1732(3) 0.0615(4) 0.0689(17) Uani 1 1 d . . .
H17G H 0.389993 0.131093 0.096677 0.083 Uiso 1 1 calc R U .
H17H H 0.362130 0.205866 0.094985 0.083 Uiso 1 1 calc R U .
H17I H 0.343199 0.151703 0.013633 0.083 Uiso 1 1 calc R U .
S1 S 0.39360(4) 0.47127(7) -0.30715(9) 0.0486(3) Uani 1 1 d . . .
O21 O 0.41699(14) 0.3957(2) -0.2765(3) 0.0740(12) Uani 1 1 d . . .
C22 C 0.3495(2) 0.4549(3) -0.4155(4) 0.0664(16) Uani 1 1 d . . .
H22A H 0.332762 0.502948 -0.439309 0.080 Uiso 1 1 calc R U .
H22B H 0.363162 0.437854 -0.448602 0.080 Uiso 1 1 calc R U .
H22C H 0.328671 0.415224 -0.417059 0.080 Uiso 1 1 calc R U .
C23 C 0.4305(2) 0.5286(4) -0.3301(4) 0.0758(18) Uani 1 1 d . . .
H23A H 0.416893 0.579396 -0.350710 0.091 Uiso 1 1 calc R U .
H23B H 0.459936 0.534658 -0.278710 0.091 Uiso 1 1 calc R U .
H23C H 0.434579 0.502649 -0.373272 0.091 Uiso 1 1 calc R U .
S2 S 0.43702(4) 0.58415(8) -0.13364(9) 0.0515(3) Uani 1 1 d . . .
O22 O 0.47855(12) 0.5516(2) -0.1298(3) 0.0705(11) Uani 1 1 d . . .
C24 C 0.44733(19) 0.5782(4) -0.0269(3) 0.0717(17) Uani 1 1 d . . .
H24A H 0.421168 0.598824 -0.024926 0.086 Uiso 1 1 calc R U .
H24B H 0.452098 0.524307 -0.008617 0.086 Uiso 1 1 calc R U .
H24C H 0.474313 0.608390 0.010587 0.086 Uiso 1 1 calc R U .
C25 C 0.4387(2) 0.6880(3) -0.1435(4) 0.0763(18) Uani 1 1 d . . .
H25A H 0.411827 0.710996 -0.146222 0.092 Uiso 1 1 calc R U .
H25B H 0.465960 0.708558 -0.094640 0.092 Uiso 1 1 calc R U .
H25C H 0.439299 0.700487 -0.195081 0.092 Uiso 1 1 calc R U .
C93 C 0.500000 0.7769(11) 0.250000 0.264(12) Uani 1 2 d DS TU P
H93A H 0.527030 0.809015 0.269440 0.317 Uiso 0.5 1 d R U P
H93B H 0.502877 0.747150 0.297735 0.317 Uiso 0.5 1 d R U P
H93C H 0.473150 0.809885 0.227790 0.317 Uiso 0.5 1 d R U P
O94 O 0.4943(5) 0.7259(8) 0.1777(7) 0.181(7) Uani 0.5 1 d D U P
H94O H 0.514845 0.692696 0.196057 0.217 Uiso 0.5 1 calc R U P
C92 C 0.0210(8) 0.5012(15) -0.3648(15) 0.226(15) Uani 0.5 1 d D U P
H92A H -0.000384 0.512401 -0.345297 0.272 Uiso 0.5 1 d R U P
H92B H 0.006276 0.468451 -0.415007 0.272 Uiso 0.5 1 d R U P
H92C H 0.030596 0.549581 -0.378667 0.272 Uiso 0.5 1 d R U P
O91 O 0.0617(10) 0.4591(17) -0.2974(17) 0.339(16) Uani 0.5 1 d D U P
H91O H 0.083936 0.488853 -0.275892 0.407 Uiso 0.5 1 calc R U 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N13 Ru1 N3 92.16(13) . .
N13 Ru1 S2 88.92(10) . .
N3 Ru1 S2 172.20(10) . .
N13 Ru1 S1 91.75(11) . .
N3 Ru1 S1 93.19(10) . .
S2 Ru1 S1 94.51(5) . .
N13 Ru1 Cl1 178.31(11) . .
N3 Ru1 Cl1 86.26(10) . .
S2 Ru1 Cl1 92.72(5) . .
S1 Ru1 Cl1 87.74(5) . .
N13 Ru1 Cl2 90.76(11) . .
N3 Ru1 Cl2 85.36(10) . .
S2 Ru1 Cl2 86.89(5) . .
S1 Ru1 Cl2 177.15(5) . .
Cl1 Ru1 Cl2 89.71(5) . .
C2 N1 N8 101.2(3) . .
N1 C2 N3 117.1(4) . .
N1 C2 H2A 121.4 . .
N3 C2 H2A 121.4 . .
C3A N3 C2 103.2(4) . .
C3A N3 Ru1 132.7(3) . .
C2 N3 Ru1 123.4(3) . .
N3 C3A N4 128.0(4) . .
N3 C3A N8 108.5(4) . .
N4 C3A N8 123.5(4) . .
C5 N4 C3A 116.0(4) . .
N4 C5 C6 122.6(4) . .
N4 C5 C51 117.0(4) . .
C6 C5 C51 120.4(4) . .
C7 C6 C5 121.6(4) . .
C7 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
C6 C7 N8 114.8(4) . .
C6 C7 C71 125.5(4) . .
N8 C7 C71 119.7(4) . .
N1 N8 C3A 110.0(3) . .
N1 N8 C7 128.5(4) . .
C3A N8 C7 121.5(4) . .
C52 C51 C53 109.9(5) . .
C52 C51 C54 108.5(4) . .
C53 C51 C54 108.9(5) . .
C52 C51 C5 108.7(4) . .
C53 C51 C5 110.5(4) . .
C54 C51 C5 110.2(4) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C74 C71 C7 109.2(4) . .
C74 C71 C72 109.8(5) . .
C7 C71 C72 108.8(4) . .
C74 C71 C73 109.6(5) . .
C7 C71 C73 109.3(4) . .
C72 C71 C73 110.2(5) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C12 N11 N18 101.7(4) . .
N11 C12 N13 116.5(4) . .
N11 C12 H12A 121.8 . .
N13 C12 H12A 121.8 . .
C13A N13 C12 103.6(4) . .
C13A N13 Ru1 132.0(3) . .
C12 N13 Ru1 124.4(3) . .
N14 C13A N13 128.5(4) . .
N14 C13A N18 123.3(4) . .
N13 C13A N18 108.2(4) . .
C15 N14 C13A 115.7(4) . .
N14 C15 C16 122.0(4) . .
N14 C15 C151 116.9(4) . .
C16 C15 C151 121.2(4) . .
C17 C16 C15 122.9(4) . .
C17 C16 H16A 118.6 . .
C15 C16 H16A 118.6 . .
C16 C17 N18 113.9(4) . .
C16 C17 C171 126.4(4) . .
N18 C17 C171 119.7(4) . .
C17 N18 N11 127.9(4) . .
C17 N18 C13A 122.2(4) . .
N11 N18 C13A 110.0(3) . .
C152 C151 C153 109.1(5) . .
C152 C151 C154 109.4(4) . .
C153 C151 C154 109.7(5) . .
C152 C151 C15 110.6(4) . .
C153 C151 C15 109.9(4) . .
C154 C151 C15 108.1(4) . .
C151 C152 H15A 109.5 . .
C151 C152 H15B 109.5 . .
H15A C152 H15B 109.5 . .
C151 C152 H15C 109.5 . .
H15A C152 H15C 109.5 . .
H15B C152 H15C 109.5 . .
C151 C153 H15D 109.5 . .
C151 C153 H15E 109.5 . .
H15D C153 H15E 109.5 . .
C151 C153 H15F 109.5 . .
H15D C153 H15F 109.5 . .
H15E C153 H15F 109.5 . .
C151 C154 H15G 109.5 . .
C151 C154 H15H 109.5 . .
H15G C154 H15H 109.5 . .
C151 C154 H15I 109.5 . .
H15G C154 H15I 109.5 . .
H15H C154 H15I 109.5 . .
C174 C171 C17 110.4(4) . .
C174 C171 C173 108.4(4) . .
C17 C171 C173 110.2(4) . .
C174 C171 C172 108.0(4) . .
C17 C171 C172 108.5(4) . .
C173 C171 C172 111.3(5) . .
C171 C172 H17A 109.5 . .
C171 C172 H17B 109.5 . .
H17A C172 H17B 109.5 . .
C171 C172 H17C 109.5 . .
H17A C172 H17C 109.5 . .
H17B C172 H17C 109.5 . .
C171 C173 H17D 109.5 . .
C171 C173 H17E 109.5 . .
H17D C173 H17E 109.5 . .
C171 C173 H17F 109.5 . .
H17D C173 H17F 109.5 . .
H17E C173 H17F 109.5 . .
C171 C174 H17G 109.5 . .
C171 C174 H17H 109.5 . .
H17G C174 H17H 109.5 . .
C171 C174 H17I 109.5 . .
H17G C174 H17I 109.5 . .
H17H C174 H17I 109.5 . .
O21 S1 C23 105.5(3) . .
O21 S1 C22 105.6(3) . .
C23 S1 C22 97.1(3) . .
O21 S1 Ru1 118.93(17) . .
C23 S1 Ru1 114.4(2) . .
C22 S1 Ru1 112.74(19) . .
S1 C22 H22A 109.5 . .
S1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
S1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
S1 C23 H23A 109.5 . .
S1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
S1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O22 S2 C24 105.2(3) . .
O22 S2 C25 107.6(3) . .
C24 S2 C25 99.5(3) . .
O22 S2 Ru1 119.17(18) . .
C24 S2 Ru1 111.66(19) . .
C25 S2 Ru1 111.7(2) . .
S2 C24 H24A 109.5 . .
S2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
S2 C25 H25A 109.5 . .
S2 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
S2 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O94 C93 O94 109.0(17) . 2_655
O94 C93 H93A 109.5 . .
O94 C93 H93A 109.1 2_655 .
O94 C93 H93B 112.6 . .
O94 C93 H93B 4.0 2_655 .
H93A C93 H93B 108.7 . .
O94 C93 H93C 107.0 . .
O94 C93 H93C 112.7 2_655 .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O94 C93 H93B 4.0(9) . 2_655
O94 C93 H93B 112.6(9) 2_655 2_655
H93A C93 H93B 106.2 . 2_655
H93B C93 H93B 116.3 . 2_655
H93C C93 H93B 106.5 . 2_655
C93 O94 H94O 109.5 . .
C93 O94 H93B 7.1(15) . 2_655
H94O O94 H93B 111.2 . 2_655
O91 C92 H92A 110.2 . .
O91 C92 H92B 108.4 . .
H92A C92 H92B 109.5 . .
O91 C92 H92C 109.7 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C92 O91 H91O 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N13 2.105(4) .
Ru1 N3 2.131(3) .
Ru1 S2 2.2501(13) .
Ru1 S1 2.2605(13) .
Ru1 Cl1 2.4065(12) .
Ru1 Cl2 2.4485(12) .
N1 C2 1.319(6) .
N1 N8 1.372(5) .
C2 N3 1.338(5) .
C2 H2A 0.9300 .
N3 C3A 1.338(5) .
C3A N4 1.346(5) .
C3A N8 1.373(5) .
N4 C5 1.306(5) .
C5 C6 1.426(6) .
C5 C51 1.519(6) .
C6 C7 1.349(6) .
C6 H6A 0.9300 .
C7 N8 1.381(6) .
C7 C71 1.532(6) .
C51 C52 1.507(7) .
C51 C53 1.511(7) .
C51 C54 1.516(7) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C71 C74 1.515(7) .
C71 C72 1.543(8) .
C71 C73 1.545(8) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
N11 C12 1.320(6) .
N11 N18 1.380(5) .
C12 N13 1.352(5) .
C12 H12A 0.9300 .
N13 C13A 1.345(5) .
C13A N14 1.336(5) .
C13A N18 1.381(5) .
N14 C15 1.323(5) .
C15 C16 1.413(6) .
C15 C151 1.530(6) .
C16 C17 1.346(6) .
C16 H16A 0.9300 .
C17 N18 1.369(5) .
C17 C171 1.522(6) .
C151 C152 1.515(7) .
C151 C153 1.524(7) .
C151 C154 1.530(7) .
C152 H15A 0.9600 .
C152 H15B 0.9600 .
C152 H15C 0.9600 .
C153 H15D 0.9600 .
C153 H15E 0.9600 .
C153 H15F 0.9600 .
C154 H15G 0.9600 .
C154 H15H 0.9600 .
C154 H15I 0.9600 .
C171 C174 1.519(7) .
C171 C173 1.527(7) .
C171 C172 1.537(7) .
C172 H17A 0.9600 .
C172 H17B 0.9600 .
C172 H17C 0.9600 .
C173 H17D 0.9600 .
C173 H17E 0.9600 .
C173 H17F 0.9600 .
C174 H17G 0.9600 .
C174 H17H 0.9600 .
C174 H17I 0.9600 .
S1 O21 1.461(4) .
S1 C23 1.776(5) .
S1 C22 1.779(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
S2 O22 1.464(4) .
S2 C24 1.773(6) .
S2 C25 1.778(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C93 O94 1.493(5) .
C93 O94 1.493(5) 2_655
C93 H93A 0.9599 .
C93 H93B 0.9581 .
C93 H93C 0.9599 .
C93 H93B 0.9581 2_655
O94 H94O 0.8200 .
C92 O91 1.476(5) .
C92 H92A 0.9599 .
C92 H92B 0.9601 .
C92 H92C 0.9600 .
O91 H91O 0.8200 .
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
_geom_hbond_publ_flag
C2 H2A Cl1 0.93 2.79 3.231(5) 110.5 . yes
C22 H22C N4 0.96 2.65 3.440(7) 139.6 . yes
C23 H23A Cl1 0.96 2.75 3.390(6) 124.5 . yes
C23 H23B O22 0.96 2.44 3.145(8) 129.9 . yes
C24 H24A Cl2 0.96 2.59 3.259(6) 127.0 . yes
O94 H94O O21 0.82 2.50 3.309(11) 170.0 5_665 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N8 N1 C2 N3 0.0(5)
N1 C2 N3 C3A -0.6(5)
N1 C2 N3 Ru1 -171.9(3)
C2 N3 C3A N4 179.2(4)
Ru1 N3 C3A N4 -10.7(7)
C2 N3 C3A N8 0.9(5)
Ru1 N3 C3A N8 171.1(3)
N3 C3A N4 C5 178.9(4)
N8 C3A N4 C5 -3.1(6)
C3A N4 C5 C6 1.2(6)
C3A N4 C5 C51 -178.6(4)
N4 C5 C6 C7 0.8(7)
C51 C5 C6 C7 -179.4(5)
C5 C6 C7 N8 -0.9(7)
C5 C6 C7 C71 176.9(5)
C2 N1 N8 C3A 0.6(4)
C2 N1 N8 C7 177.9(4)
N3 C3A N8 N1 -1.0(5)
N4 C3A N8 N1 -179.4(4)
N3 C3A N8 C7 -178.6(4)
N4 C3A N8 C7 3.1(6)
C6 C7 N8 N1 -178.0(4)
C71 C7 N8 N1 4.1(7)
C6 C7 N8 C3A -0.9(6)
C71 C7 N8 C3A -178.8(4)
N4 C5 C51 C52 106.4(5)
C6 C5 C51 C52 -73.4(6)
N4 C5 C51 C53 -14.3(6)
C6 C5 C51 C53 165.9(5)
N4 C5 C51 C54 -134.8(5)
C6 C5 C51 C54 45.4(6)
C6 C7 C71 C74 0.3(8)
N8 C7 C71 C74 177.9(5)
C6 C7 C71 C72 -119.5(5)
N8 C7 C71 C72 58.1(6)
C6 C7 C71 C73 120.1(6)
N8 C7 C71 C73 -62.2(6)
N18 N11 C12 N13 0.7(6)
N11 C12 N13 C13A -1.1(6)
N11 C12 N13 Ru1 179.6(3)
C12 N13 C13A N14 -177.6(5)
Ru1 N13 C13A N14 1.7(7)
C12 N13 C13A N18 0.9(5)
Ru1 N13 C13A N18 -179.8(3)
N13 C13A N14 C15 -179.2(4)
N18 C13A N14 C15 2.4(6)
C13A N14 C15 C16 -0.7(6)
C13A N14 C15 C151 -178.6(4)
N14 C15 C16 C17 -1.0(7)
C151 C15 C16 C17 176.7(4)
C15 C16 C17 N18 1.1(6)
C15 C16 C17 C171 -177.2(4)
C16 C17 N18 N11 180.0(4)
C171 C17 N18 N11 -1.6(7)
C16 C17 N18 C13A 0.5(6)
C171 C17 N18 C13A 178.9(4)
C12 N11 N18 C17 -179.5(4)
C12 N11 N18 C13A 0.0(5)
N14 C13A N18 C17 -2.4(7)
N13 C13A N18 C17 178.9(4)
N14 C13A N18 N11 178.0(4)
N13 C13A N18 N11 -0.6(5)
N14 C15 C151 C152 -6.9(6)
C16 C15 C151 C152 175.2(4)
N14 C15 C151 C153 -127.4(5)
C16 C15 C151 C153 54.7(6)
N14 C15 C151 C154 112.8(5)
C16 C15 C151 C154 -65.0(6)
C16 C17 C171 C174 1.6(7)
N18 C17 C171 C174 -176.6(4)
C16 C17 C171 C173 121.3(5)
N18 C17 C171 C173 -56.9(6)
C16 C17 C171 C172 -116.6(5)
N18 C17 C171 C172 65.2(6)
