#------------------------------------------------------------------------------
#$Date: 2023-03-22 02:04:10 +0200 (Wed, 22 Mar 2023) $
#$Revision: 281969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712658.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_7712658
loop_
_publ_author_name
'Liu, Tao'
'Pan, Chen'
'Shi, Huatian'
'Huang, Tao'
'Huang, Yong-Liang'
'Deng, Yang-Yang'
'Ni, Wen-Xiu'
'Man, Wai-Lun'
_publ_section_title
;
 Cytotoxic cis-ruthenium(III) bis(amidine) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00328K
_journal_year                    2023
_chemical_formula_moiety         'C26 H50 N4 O4 Ru, C F3 O3 S, 0.115(H2 O)'
_chemical_formula_sum            'C27 H50.23 F3 N4 O7.11 Ru S'
_chemical_formula_weight         734.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.416(2)
_cell_angle_beta                 99.450(2)
_cell_angle_gamma                106.518(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1355(2)
_cell_length_b                   17.8642(3)
_cell_length_c                   19.5372(4)
_cell_measurement_reflns_used    23666
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      76.9150
_cell_measurement_theta_min      2.4500
_cell_volume                     3469.05(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00 102.00   0.50    0.24    --   45.52 139.00   1.00   68
  2  ω     75.00 121.00   0.50    0.95    --  105.42 139.00   1.00   92
  3  ω    131.00 172.00   0.50    0.95    --  105.42 125.00 -90.00   82
  4  ω     95.00 124.00   0.50    0.95    --  105.42 125.00 -90.00   58
  5  ω    100.00 125.00   0.50    0.95    --  105.42 130.00-172.00   50
  6  ω     95.00 172.00   0.50    0.95    --  105.42  37.00-120.00  154
  7  ω     23.00 117.00   0.50    0.24    --   45.52  77.00-180.00  188
  8  ω    -28.00  25.00   0.50    0.24    --  -45.52  19.00 -90.00  106
  9  ω    -64.00 -26.00   0.50    0.95    --  -97.00  77.00  30.00   76
 10  ω   -101.00 -76.00   0.50    0.95    --  -97.00  77.00  90.00   50
 11  ω    -64.00 -39.00   0.50    0.95    --  -97.00  77.00  90.00   50
 12  ω    -52.00 -27.00   0.50    0.95    --  -97.00  57.00 150.00   50
 13  ω    -29.00  25.00   0.50    0.24    --  -45.52  19.00   0.00  108
 14  ω    -29.00  22.00   0.50    0.24    --   45.52 -19.00-150.00  102
 15  ω    -26.00  12.00   0.50    0.24    --   45.52 -19.00-180.00   76
 16  ω     42.00 100.00   0.50    0.24    --   45.52-139.00 -58.00  116
 17  ω     90.00 122.00   0.50    0.95    --  105.42-139.00 -58.00   64
 18  ω     54.00  98.00   0.50    0.95    --  105.42-125.00  30.00   88
 19  ω     47.00 113.00   0.50    0.95    --  105.42-130.00 115.00  132
 20  ω     37.00  88.00   0.50    0.24    --   45.52-130.00 115.00  102
 21  ω     33.00  66.00   0.50    0.95    --  105.42 -99.00 120.00   66
 22  ω    -22.00  23.00   0.50    0.24    --   45.52 -19.00  60.00   90
 23  ω     40.00 111.00   0.50    0.95    --  105.42-125.00 -90.00  142
 24  ω     33.00 111.00   0.50    0.95    --  105.42-125.00-150.00  156
 25  ω     38.00 103.00   0.50    0.95    --  105.42 -99.00 -90.00  130
 26  ω     35.00 100.00   0.50    0.95    --  105.42 -99.00 -60.00  130
 27  ω     34.00  93.00   0.50    0.95    --  105.42 -99.00 -30.00  118
 28  ω     72.00 100.00   0.50    0.95    --  105.42 -99.00 120.00   56
 29  ω     33.00  59.00   0.50    0.95    --  105.42 -57.00 150.00   52
 30  ω     33.00  58.00   0.50    0.95    --  105.42 -57.00 120.00   50
 31  ω     33.00  60.00   0.50    0.95    --  105.42 -57.00   0.00   54
 32  ω     33.00  58.00   0.50    0.95    --  105.42 -57.00-120.00   50
 33  ω    -89.00 -63.00   0.50    0.95    --  -97.00 130.00-172.00   52
 34  ω    -85.00 -60.00   0.50    0.24    --  -45.52 130.00-172.00   50
 35  ω    -71.00 -45.00   0.50    0.24    --  -45.52 139.00   1.00   52
 36  ω   -121.00 -51.00   0.50    0.95    --  -97.00 139.00   1.00  140
 37  ω   -170.00 -91.00   0.50    0.95    --  -97.00 -99.00-120.00  158
 38  ω   -146.00-121.00   0.50    0.95    --  -97.00-139.00 -58.00   50
 39  ω   -170.00-101.00   0.50    0.95    --  -97.00-125.00   0.00  138
 40  ω   -149.00-124.00   0.50    0.95    --  -97.00-130.00 115.00   50
 41  ω   -129.00 -89.00   0.50    0.95    --  -97.00 -19.00 -30.00   80
 42  ω   -170.00 -85.00   0.50    0.95    --  -97.00 -37.00 -60.00  170
 43  ω   -169.00-110.00   0.50    0.95    --  -97.00 -77.00-150.00  118
 44  ω   -106.00 -75.00   0.50    0.95    --  -97.00 -77.00-150.00   62
 45  ω   -171.00-132.00   0.50    0.95    --  -97.00 -19.00 -30.00   78
 46  ω   -168.00 -84.00   0.50    0.95    --  -97.00 -37.00  60.00  168
 47  ω   -169.00-130.00   0.50    0.95    --  -97.00 -37.00 120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0713223000
_diffrn_orient_matrix_UB_12      -0.0689167000
_diffrn_orient_matrix_UB_13      -0.0744137000
_diffrn_orient_matrix_UB_21      -0.0587750000
_diffrn_orient_matrix_UB_22      -0.0588490000
_diffrn_orient_matrix_UB_23      0.0403390000
_diffrn_orient_matrix_UB_31      -0.1174062000
_diffrn_orient_matrix_UB_32      0.0294959000
_diffrn_orient_matrix_UB_33      -0.0029527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48026
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.205
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1537
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0591
_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)+(0.1180P)²+4.8194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11622
_reflns_number_total             13744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00328k3.cif
_cod_data_source_block           exp_10_auto
_cod_original_cell_volume        3469.04(12)
_cod_database_code               7712658
_shelx_shelxl_version_number     2018/3
_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_max   0.648
_shelx_estimated_absorpt_t_min   0.535
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(O1W)=Sof(H1WA)=Sof(H1WB)=FVAR(1)
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C38(H38A,H38B), C37(H37A,H37B), C29(H29A,H29B), C39(H39A,H39B),
 C41(H41A,H41B), C4(H4A,H4B), C5(H5A,H5B), C40(H40A,H40B), C31(H31A,H31B),
 C11(H11A,H11B), C7(H7A,H7B), C30(H30A,H30B), C32(H32A,H32B), C15(H15A,H15B),
 C33(H33A,H33B), C12(H12A,H12B), C13(H13A,H13B), C6(H6A,H6B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N7(H7), N3(H3), N5(H5), N4(H4), N6(H6), N2(H2), N8(H8), C50(H50),
 C24(H24), C45(H45), C19(H19)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C36(H36A,H36B,H36C), C49(H49A,H49B,H49C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C10(H10A,
 H10B,H10C), C23(H23A,H23B,H23C), C44(H44A,H44B,H44C), C28(H28A,H28B,H28C),
 C26(H26A,H26B,H26C), C42(H42A,H42B,H42C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C),
  C34(H34A,H34B,H34C)
;
_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 2.994
_oxdiff_exptl_absorpt_empirical_full_min 0.420
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.66860(3) 0.74886(2) 0.60151(2) 0.01587(11) Uani 1 1 d . . . . .
Ru2 Ru 0.31080(3) 0.75182(2) 0.39268(2) 0.01543(10) Uani 1 1 d . . . . .
S2 S 0.71715(10) 0.91509(8) 0.28158(6) 0.0310(2) Uani 1 1 d . . . . .
S1 S 0.31308(11) 0.61571(7) 0.73575(7) 0.0312(3) Uani 1 1 d . . . . .
O6 O 0.4235(3) 0.85362(17) 0.47702(15) 0.0186(6) Uani 1 1 d . . . . .
O3 O 0.5500(3) 0.64823(17) 0.51777(16) 0.0204(6) Uani 1 1 d . . . . .
O8 O 0.2010(3) 0.64957(17) 0.30714(16) 0.0195(6) Uani 1 1 d . . . . .
O5 O 0.1450(3) 0.77314(18) 0.40546(16) 0.0212(6) Uani 1 1 d . . . . .
O4 O 0.8304(3) 0.72439(18) 0.58420(17) 0.0226(6) Uani 1 1 d . . . . .
O1 O 0.7868(3) 0.84987(17) 0.68630(16) 0.0193(6) Uani 1 1 d . . . . .
F2 F 0.2465(3) 0.5555(2) 0.83809(18) 0.0469(8) Uani 1 1 d . . . . .
O2 O 0.6851(3) 0.81124(18) 0.52795(16) 0.0200(6) Uani 1 1 d . . . . .
O7 O 0.2929(3) 0.69066(17) 0.46717(16) 0.0189(6) Uani 1 1 d . . . . .
F6 F 0.7578(3) 0.9278(2) 0.15520(17) 0.0486(8) Uani 1 1 d . . . . .
N1 N 0.5030(3) 0.7712(2) 0.61421(19) 0.0197(7) Uani 1 1 d . . . . .
H1 H 0.441792 0.753335 0.572996 0.024 Uiso 1 1 calc R U . . .
N7 N 0.4787(3) 0.7321(2) 0.38365(19) 0.0204(7) Uani 1 1 d . . . . .
H7 H 0.536472 0.747919 0.425942 0.024 Uiso 1 1 calc R U . . .
F5 F 0.5805(3) 0.9424(2) 0.1739(2) 0.0526(9) Uani 1 1 d . . . . .
N3 N 0.6491(3) 0.6857(2) 0.6743(2) 0.0198(7) Uani 1 1 d . . . . .
H3 H 0.568789 0.657296 0.671743 0.024 Uiso 1 1 calc R U . . .
N5 N 0.3321(3) 0.8159(2) 0.32030(19) 0.0191(7) Uani 1 1 d . . . . .
H5 H 0.412732 0.844697 0.323795 0.023 Uiso 1 1 calc R U . . .
O12 O 0.6000(3) 0.8802(2) 0.3003(2) 0.0401(9) Uani 1 1 d . . . . .
F4 F 0.5974(3) 0.8214(2) 0.14729(19) 0.0572(9) Uani 1 1 d . . . . .
F1 F 0.2102(3) 0.46309(19) 0.7316(2) 0.0595(10) Uani 1 1 d . . . . .
F3 F 0.4060(3) 0.5272(2) 0.8024(2) 0.0593(10) Uani 1 1 d . . . . .
N4 N 0.8629(3) 0.7171(3) 0.7296(2) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.880548 0.743775 0.698524 0.035 Uiso 1 1 calc R U . . .
O11 O 0.3731(3) 0.5893(2) 0.6793(2) 0.0387(8) Uani 1 1 d . . . . .
N6 N 0.1194(3) 0.7811(2) 0.2602(2) 0.0261(8) Uani 1 1 d . . . . .
H6 H 0.099416 0.751789 0.289030 0.031 Uiso 1 1 calc R U . . .
O14 O 0.8068(3) 0.8726(3) 0.2834(2) 0.0399(9) Uani 1 1 d . . . . .
N2 N 0.5596(3) 0.8465(2) 0.7372(2) 0.0238(7) Uani 1 1 d . . . . .
H2 H 0.640513 0.850685 0.738082 0.029 Uiso 1 1 calc R U . . .
O9 O 0.1856(3) 0.6167(2) 0.7126(2) 0.0398(8) Uani 1 1 d . . . . .
O13 O 0.7743(4) 1.0050(3) 0.3134(2) 0.0560(11) Uani 1 1 d . . . . .
N8 N 0.4343(3) 0.6644(2) 0.2596(2) 0.0233(7) Uani 1 1 d . . . . .
H8 H 0.352222 0.658712 0.256500 0.028 Uiso 1 1 calc R U . . .
O10 O 0.4007(4) 0.6882(2) 0.7964(3) 0.0560(11) Uani 1 1 d . . . . .
C46 C 0.3788(4) 0.8940(2) 0.5246(2) 0.0194(8) Uani 1 1 d . . . . .
C43 C 0.1415(4) 0.8276(3) 0.4621(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.3350(4) 0.8064(3) 0.6688(2) 0.0254(9) Uani 1 1 d . . . . .
H2A H 0.296466 0.772910 0.697283 0.038 Uiso 1 1 calc R U . . .
H2B H 0.283135 0.782666 0.617567 0.038 Uiso 1 1 calc R U . . .
H2C H 0.336731 0.863106 0.689545 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2456(4) 0.8207(2) 0.2701(2) 0.0197(8) Uani 1 1 d . . . . .
C22 C 0.5900(4) 0.6024(2) 0.4709(2) 0.0202(8) Uani 1 1 d . . . . .
C25 C 0.8289(4) 0.6649(3) 0.5298(2) 0.0214(8) Uani 1 1 d . . . . .
C1 C 0.4711(4) 0.8069(2) 0.6718(2) 0.0204(8) Uani 1 1 d . . . . .
C36 C 0.6543(4) 0.7024(3) 0.3338(2) 0.0264(9) Uani 1 1 d . . . . .
H36A H 0.654264 0.646508 0.310718 0.040 Uiso 1 1 calc R U . . .
H36B H 0.700665 0.722566 0.385899 0.040 Uiso 1 1 calc R U . . .
H36C H 0.697492 0.739392 0.309267 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8539(4) 0.9171(2) 0.6783(2) 0.0212(8) Uani 1 1 d . . . . .
C9 C 0.7381(4) 0.6811(3) 0.7241(2) 0.0215(8) Uani 1 1 d . . . . .
C35 C 0.5170(4) 0.7004(2) 0.3267(2) 0.0203(8) Uani 1 1 d . . . . .
C50 C 0.1415(4) 0.5638(3) 0.3800(2) 0.0243(9) Uani 1 1 d . . . . .
H50 H 0.085288 0.511083 0.376647 0.029 Uiso 1 1 calc R U . . .
C49 C 0.2193(4) 0.5834(3) 0.5143(3) 0.0267(9) Uani 1 1 d . . . . .
H49A H 0.301978 0.575127 0.528219 0.040 Uiso 1 1 calc R U . . .
H49B H 0.147906 0.530584 0.499756 0.040 Uiso 1 1 calc R U . . .
H49C H 0.208682 0.623240 0.556186 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7584(4) 0.9190(3) 0.4815(3) 0.0270(9) Uani 1 1 d . . . . .
H21A H 0.768655 0.879862 0.438920 0.041 Uiso 1 1 calc R U . . .
H21B H 0.829015 0.972180 0.496004 0.041 Uiso 1 1 calc R U . . .
H21C H 0.675044 0.926807 0.468497 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7193(4) 0.6089(3) 0.4746(2) 0.0226(8) Uani 1 1 d . . . . .
H24 H 0.734187 0.571183 0.435284 0.027 Uiso 1 1 calc R U . . .
C45 C 0.2474(4) 0.8816(3) 0.5200(2) 0.0234(8) Uani 1 1 d . . . . .
H45 H 0.228303 0.913849 0.561166 0.028 Uiso 1 1 calc R U . . .
C51 C 0.1388(4) 0.5808(2) 0.3148(2) 0.0199(8) Uani 1 1 d . . . . .
C20 C 0.7621(4) 0.8855(3) 0.5442(2) 0.0203(8) Uani 1 1 d . . . . .
C18 C 0.9454(4) 0.9798(3) 0.7491(3) 0.0301(10) Uani 1 1 d . . . . .
H18A H 0.895937 0.993885 0.784650 0.045 Uiso 1 1 calc R U . . .
H18B H 0.992617 1.029828 0.739671 0.045 Uiso 1 1 calc R U . . .
H18C H 1.007299 0.956559 0.769089 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4809(4) 0.9622(3) 0.5883(2) 0.0256(9) Uani 1 1 d . . . . .
H47A H 0.546430 0.940960 0.607610 0.038 Uiso 1 1 calc R U . . .
H47B H 0.440629 0.982030 0.627065 0.038 Uiso 1 1 calc R U . . .
H47C H 0.522274 1.007868 0.571668 0.038 Uiso 1 1 calc R U . . .
C48 C 0.2183(4) 0.6161(3) 0.4510(2) 0.0197(8) Uani 1 1 d . . . . .
C19 C 0.8452(4) 0.9355(3) 0.6132(2) 0.0242(9) Uani 1 1 d . . . . .
H19 H 0.901915 0.987836 0.615883 0.029 Uiso 1 1 calc R U . . .
C52 C 0.0617(4) 0.5137(3) 0.2428(2) 0.0264(9) Uani 1 1 d . . . . .
H52A H 0.011259 0.535709 0.212544 0.040 Uiso 1 1 calc R U . . .
H52B H 0.002838 0.467426 0.252263 0.040 Uiso 1 1 calc R U . . .
H52C H 0.121080 0.494359 0.216817 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5334(4) 0.8828(3) 0.8064(2) 0.0270(9) Uani 1 1 d . . . . .
H3A H 0.468415 0.839849 0.817284 0.032 Uiso 1 1 calc R U . . .
H3B H 0.497143 0.926534 0.802534 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6991(4) 0.6342(3) 0.7747(3) 0.0287(9) Uani 1 1 d . . . . .
H10A H 0.604265 0.610257 0.762418 0.043 Uiso 1 1 calc R U . . .
H10B H 0.731647 0.671782 0.825603 0.043 Uiso 1 1 calc R U . . .
H10C H 0.735736 0.589786 0.769099 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3476(5) 0.5932(3) 0.1274(2) 0.0292(10) Uani 1 1 d . . . . .
H38A H 0.371648 0.566899 0.082912 0.035 Uiso 1 1 calc R U . . .
H38B H 0.284887 0.548935 0.138214 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4837(4) 0.5352(3) 0.4087(2) 0.0273(9) Uani 1 1 d . . . . .
H23A H 0.434457 0.494024 0.427670 0.041 Uiso 1 1 calc R U . . .
H23B H 0.521878 0.508544 0.371823 0.041 Uiso 1 1 calc R U . . .
H23C H 0.425680 0.559214 0.386234 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4691(4) 0.6341(3) 0.1919(2) 0.0301(10) Uani 1 1 d . . . . .
H37A H 0.512188 0.593461 0.195924 0.036 Uiso 1 1 calc R U . . .
H37B H 0.530651 0.680632 0.183137 0.036 Uiso 1 1 calc R U . . .
C29 C 0.0111(4) 0.7811(3) 0.2071(2) 0.0243(9) Uani 1 1 d . . . . .
H29A H 0.044355 0.803110 0.169792 0.029 Uiso 1 1 calc R U . . .
H29B H -0.030443 0.818334 0.232601 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2816(4) 0.6526(3) 0.1112(2) 0.0279(9) Uani 1 1 d . . . . .
H39A H 0.346587 0.700436 0.106223 0.034 Uiso 1 1 calc R U . . .
H39B H 0.247330 0.673594 0.153208 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1063(4) 0.6707(3) 0.0227(2) 0.0281(9) Uani 1 1 d . . . . .
H41A H 0.171985 0.717083 0.016067 0.034 Uiso 1 1 calc R U . . .
H41B H 0.073651 0.694214 0.064550 0.034 Uiso 1 1 calc R U . . .
C54 C 0.6624(4) 0.9014(3) 0.1852(3) 0.0355(11) Uani 1 1 d . . . . .
C4 C 0.6578(5) 0.9199(3) 0.8687(2) 0.0280(9) Uani 1 1 d . . . . .
H4A H 0.638366 0.947752 0.914445 0.034 Uiso 1 1 calc R U . . .
H4B H 0.721967 0.962611 0.857072 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7185(4) 0.8567(3) 0.8827(3) 0.0288(9) Uani 1 1 d . . . . .
H5A H 0.650936 0.809591 0.886917 0.035 Uiso 1 1 calc R U . . .
H5B H 0.751050 0.835284 0.840032 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0079(4) 0.8328(3) 0.4620(3) 0.0315(10) Uani 1 1 d . . . . .
H44A H -0.017386 0.857279 0.425082 0.047 Uiso 1 1 calc R U . . .
H44B H 0.009667 0.867445 0.510657 0.047 Uiso 1 1 calc R U . . .
H44C H -0.055000 0.777213 0.450173 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2869(4) 0.8717(3) 0.2226(3) 0.0274(9) Uani 1 1 d . . . . .
H28A H 0.251481 0.916773 0.230674 0.041 Uiso 1 1 calc R U . . .
H28B H 0.254274 0.836771 0.170775 0.041 Uiso 1 1 calc R U . . .
H28C H 0.381777 0.895006 0.235254 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2937(5) 0.5373(3) 0.7802(3) 0.0409(12) Uani 1 1 d . . . . .
C40 C 0.1710(5) 0.6124(3) 0.0414(3) 0.0324(10) Uani 1 1 d . . . . .
H40A H 0.205011 0.589608 -0.000108 0.039 Uiso 1 1 calc R U . . .
H40B H 0.105047 0.565514 0.047195 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9600(4) 0.6570(3) 0.5291(3) 0.0314(10) Uani 1 1 d . . . . .
H26A H 1.023835 0.711488 0.538002 0.047 Uiso 1 1 calc R U . . .
H26B H 0.955104 0.619360 0.481138 0.047 Uiso 1 1 calc R U . . .
H26C H 0.986156 0.634888 0.567708 0.047 Uiso 1 1 calc R U . . .
C31 C -0.1906(4) 0.6941(3) 0.1052(3) 0.0287(9) Uani 1 1 d . . . . .
H31A H -0.145561 0.713210 0.070045 0.034 Uiso 1 1 calc R U . . .
H31B H -0.232824 0.733997 0.124599 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9745(4) 0.7177(3) 0.7814(3) 0.0286(10) Uani 1 1 d . . . . .
H11A H 1.016536 0.681608 0.754640 0.034 Uiso 1 1 calc R U . . .
H11B H 0.944277 0.694905 0.818931 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8870(5) 0.8315(3) 0.9705(3) 0.0331(10) Uani 1 1 d . . . . .
H7A H 0.818609 0.787808 0.978587 0.040 Uiso 1 1 calc R U . . .
H7B H 0.915315 0.804766 0.927913 0.040 Uiso 1 1 calc R U . . .
C30 C -0.0904(4) 0.6949(3) 0.1684(3) 0.0296(10) Uani 1 1 d . . . . .
H30A H -0.046901 0.655472 0.149533 0.036 Uiso 1 1 calc R U . . .
H30B H -0.134262 0.676457 0.204244 0.036 Uiso 1 1 calc R U . . .
C32 C -0.2954(4) 0.6095(3) 0.0638(3) 0.0333(11) Uani 1 1 d . . . . .
H32A H -0.355374 0.596746 0.094624 0.040 Uiso 1 1 calc R U . . .
H32B H -0.254120 0.566746 0.055255 0.040 Uiso 1 1 calc R U . . .
C42 C -0.0054(5) 0.6304(3) -0.0462(3) 0.0381(11) Uani 1 1 d . . . . .
H42A H 0.026789 0.609548 -0.088546 0.057 Uiso 1 1 calc R U . . .
H42B H -0.044118 0.671216 -0.054294 0.057 Uiso 1 1 calc R U . . .
H42C H -0.071014 0.584341 -0.040304 0.057 Uiso 1 1 calc R U . . .
C16 C 1.4307(5) 0.8227(4) 0.9791(3) 0.0476(14) Uani 1 1 d . . . . .
H16A H 1.476053 0.828576 0.940809 0.071 Uiso 1 1 calc R U . . .
H16B H 1.365660 0.767081 0.962857 0.071 Uiso 1 1 calc R U . . .
H16C H 1.493317 0.831219 1.024465 0.071 Uiso 1 1 calc R U . . .
C15 C 1.3642(5) 0.8866(4) 0.9932(3) 0.0432(13) Uani 1 1 d . . . . .
H15A H 1.431414 0.942121 1.017628 0.052 Uiso 1 1 calc R U . . .
H15B H 1.310376 0.875845 1.027461 0.052 Uiso 1 1 calc R U . . .
C33 C -0.3742(5) 0.6054(3) -0.0110(3) 0.0473(14) Uani 1 1 d . . . . .
H33A H -0.314853 0.613575 -0.043034 0.057 Uiso 1 1 calc R U . . .
H33B H -0.439981 0.549284 -0.034690 0.057 Uiso 1 1 calc R U . . .
C12 C 1.0728(5) 0.8041(3) 0.8191(3) 0.0398(12) Uani 1 1 d . . . . .
H12A H 1.028865 0.842444 0.839674 0.048 Uiso 1 1 calc R U . . .
H12B H 1.114309 0.823725 0.782984 0.048 Uiso 1 1 calc R U . . .
C13 C 1.1767(5) 0.8029(3) 0.8812(3) 0.0381(11) Uani 1 1 d . . . . .
H13A H 1.133253 0.780881 0.915652 0.046 Uiso 1 1 calc R U . . .
H13B H 1.220214 0.764738 0.859691 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8295(5) 0.8933(3) 0.9520(3) 0.0384(12) Uani 1 1 d . . . . .
H6A H 0.898964 0.938216 0.946176 0.046 Uiso 1 1 calc R U . . .
H6B H 0.797910 0.918189 0.993827 0.046 Uiso 1 1 calc R U . . .
C8 C 1.0008(5) 0.8693(4) 1.0377(3) 0.0413(12) Uani 1 1 d . . . . .
H8A H 1.070377 0.911265 1.029559 0.062 Uiso 1 1 calc R U . . .
H8B H 1.032552 0.826085 1.046804 0.062 Uiso 1 1 calc R U . . .
H8C H 0.973439 0.895191 1.080386 0.062 Uiso 1 1 calc R U . . .
C34 C -0.4418(6) 0.6678(4) -0.0063(4) 0.0523(15) Uani 1 1 d . . . . .
H34A H -0.494674 0.658063 -0.055274 0.078 Uiso 1 1 calc R U . . .
H34B H -0.377088 0.723648 0.012083 0.078 Uiso 1 1 calc R U . . .
H34C H -0.497663 0.662185 0.027237 0.078 Uiso 1 1 calc R U . . .
C14 C 1.2789(5) 0.8873(3) 0.9243(3) 0.0414(12) Uani 1 1 d . . . . .
H14A H 1.235445 0.928182 0.938305 0.050 Uiso 1 1 calc R U . . .
H14B H 1.333885 0.904882 0.892421 0.050 Uiso 1 1 calc R U . . .
O1W O 1.0727(12) 0.8400(9) 0.6667(8) 0.033(5) Uani 0.230(11) 1 d G . P . .
H1WA H 1.124070 0.887632 0.671367 0.049 Uiso 0.230(11) 1 d G U P . .
H1WB H 1.013444 0.827760 0.627906 0.049 Uiso 0.230(11) 1 d G 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
O3 Ru1 O4 93.15(11) . . ?
O3 Ru1 O1 179.49(11) . . ?
O3 Ru1 O2 87.86(12) . . ?
O3 Ru1 N1 84.82(13) . . ?
O3 Ru1 N3 91.49(13) . . ?
O4 Ru1 O2 87.93(12) . . ?
O4 Ru1 N1 177.58(12) . . ?
O4 Ru1 N3 92.72(13) . . ?
O1 Ru1 O4 87.22(12) . . ?
O1 Ru1 O2 92.51(12) . . ?
O1 Ru1 N1 94.83(12) . . ?
O1 Ru1 N3 88.13(13) . . ?
N1 Ru1 O2 90.69(12) . . ?
N1 Ru1 N3 88.64(14) . . ?
N3 Ru1 O2 179.11(12) . . ?
O6 Ru2 O8 178.76(11) . . ?
O6 Ru2 O5 93.30(11) . . ?
O6 Ru2 O7 87.44(11) . . ?
O6 Ru2 N7 85.12(13) . . ?
O6 Ru2 N5 91.02(13) . . ?
O8 Ru2 O5 87.86(11) . . ?
O8 Ru2 O7 93.03(12) . . ?
O8 Ru2 N7 93.73(12) . . ?
O8 Ru2 N5 88.51(13) . . ?
O5 Ru2 O7 88.11(11) . . ?
O5 Ru2 N5 92.09(12) . . ?
O7 Ru2 N5 178.45(12) . . ?
N7 Ru2 O5 178.07(12) . . ?
N7 Ru2 O7 90.72(13) . . ?
N7 Ru2 N5 89.04(14) . . ?
O12 S2 O13 114.2(2) . . ?
O12 S2 C54 103.3(2) . . ?
O14 S2 O12 116.2(2) . . ?
O14 S2 O13 115.1(3) . . ?
O14 S2 C54 103.9(2) . . ?
O13 S2 C54 101.4(3) . . ?
O11 S1 O10 112.9(2) . . ?
O11 S1 C53 104.3(2) . . ?
O9 S1 O11 116.7(2) . . ?
O9 S1 O10 115.2(3) . . ?
O9 S1 C53 104.8(2) . . ?
O10 S1 C53 100.5(3) . . ?
C46 O6 Ru2 123.0(3) . . ?
C22 O3 Ru1 123.7(3) . . ?
C51 O8 Ru2 123.2(3) . . ?
C43 O5 Ru2 122.5(3) . . ?
C25 O4 Ru1 123.4(3) . . ?
C17 O1 Ru1 123.6(3) . . ?
C20 O2 Ru1 123.6(3) . . ?
C48 O7 Ru2 123.6(3) . . ?
Ru1 N1 H1 114.1 . . ?
C1 N1 Ru1 131.8(3) . . ?
C1 N1 H1 114.1 . . ?
Ru2 N7 H7 114.1 . . ?
C35 N7 Ru2 131.8(3) . . ?
C35 N7 H7 114.1 . . ?
Ru1 N3 H3 115.2 . . ?
C9 N3 Ru1 129.7(3) . . ?
C9 N3 H3 115.2 . . ?
Ru2 N5 H5 114.9 . . ?
C27 N5 Ru2 130.2(3) . . ?
C27 N5 H5 114.9 . . ?
C9 N4 H4 116.2 . . ?
C9 N4 C11 127.7(4) . . ?
C11 N4 H4 116.2 . . ?
C27 N6 H6 116.3 . . ?
C27 N6 C29 127.4(4) . . ?
C29 N6 H6 116.3 . . ?
C1 N2 H2 117.1 . . ?
C1 N2 C3 125.9(4) . . ?
C3 N2 H2 117.1 . . ?
C35 N8 H8 117.3 . . ?
C35 N8 C37 125.3(4) . . ?
C37 N8 H8 117.3 . . ?
O6 C46 C45 125.6(4) . . ?
O6 C46 C47 114.4(4) . . ?
C45 C46 C47 119.9(4) . . ?
O5 C43 C45 126.0(4) . . ?
O5 C43 C44 114.4(4) . . ?
C45 C43 C44 119.6(4) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
N5 C27 N6 120.9(4) . . ?
N5 C27 C28 119.9(4) . . ?
N6 C27 C28 119.2(4) . . ?
O3 C22 C24 126.0(4) . . ?
O3 C22 C23 114.5(4) . . ?
C24 C22 C23 119.5(4) . . ?
O4 C25 C24 126.0(4) . . ?
O4 C25 C26 114.2(4) . . ?
C24 C25 C26 119.8(4) . . ?
N1 C1 N2 120.9(4) . . ?
N1 C1 C2 121.8(4) . . ?
N2 C1 C2 117.2(4) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
O1 C17 C18 113.3(4) . . ?
O1 C17 C19 126.2(4) . . ?
C19 C17 C18 120.5(4) . . ?
N3 C9 N4 120.4(4) . . ?
N3 C9 C10 119.8(4) . . ?
N4 C9 C10 119.8(4) . . ?
N7 C35 N8 120.8(4) . . ?
N7 C35 C36 121.5(4) . . ?
N8 C35 C36 117.7(4) . . ?
C51 C50 H50 116.3 . . ?
C51 C50 C48 127.4(4) . . ?
C48 C50 H50 116.3 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C22 C24 H24 116.5 . . ?
C25 C24 C22 127.1(4) . . ?
C25 C24 H24 116.5 . . ?
C46 C45 H45 116.2 . . ?
C43 C45 C46 127.5(4) . . ?
C43 C45 H45 116.2 . . ?
O8 C51 C50 126.7(4) . . ?
O8 C51 C52 113.3(4) . . ?
C50 C51 C52 119.9(4) . . ?
O2 C20 C21 114.5(4) . . ?
O2 C20 C19 126.1(4) . . ?
C19 C20 C21 119.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 C48 C50 125.5(4) . . ?
O7 C48 C49 114.7(4) . . ?
C50 C48 C49 119.7(4) . . ?
C17 C19 C20 127.1(4) . . ?
C17 C19 H19 116.4 . . ?
C20 C19 H19 116.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
N2 C3 C4 110.5(4) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H38A C38 H38B 107.7 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C39 C38 C37 114.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C37 C38 110.0(4) . . ?
N8 C37 H37A 109.7 . . ?
N8 C37 H37B 109.7 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N6 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
N6 C29 C30 112.5(4) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.7(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H41A C41 H41B 107.7 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C40 C41 C42 113.9(4) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
F6 C54 S2 113.7(3) . . ?
F6 C54 F5 106.2(4) . . ?
F6 C54 F4 108.1(4) . . ?
F5 C54 S2 111.8(4) . . ?
F4 C54 S2 110.0(4) . . ?
F4 C54 F5 106.8(4) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.1(4) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.6(4) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F2 C53 S1 112.3(4) . . ?
F2 C53 F1 107.9(4) . . ?
F2 C53 F3 108.0(5) . . ?
F1 C53 S1 109.7(4) . . ?
F3 C53 S1 111.5(4) . . ?
F3 C53 F1 107.3(4) . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 C39 113.8(4) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C30 C31 C32 114.4(4) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
N4 C11 C12 111.8(4) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H7A C7 H7B 107.7 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C8 C7 C6 113.7(4) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 C29 111.4(4) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C31 C32 C33 112.8(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C16 C15 C14 114.2(5) . . ?
H15A C15 H15B 107.6 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C32 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 114.8(5) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C11 C12 C13 109.4(4) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(5) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 C5 114.3(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 C15 112.1(5) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
H1WA O1W H1WB 104.5 . . ?
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 O3 2.007(3) . ?
Ru1 O4 2.030(3) . ?
Ru1 O1 2.019(3) . ?
Ru1 O2 2.040(3) . ?
Ru1 N1 2.034(3) . ?
Ru1 N3 2.038(4) . ?
Ru2 O6 2.007(3) . ?
Ru2 O8 2.015(3) . ?
Ru2 O5 2.029(3) . ?
Ru2 O7 2.042(3) . ?
Ru2 N7 2.025(3) . ?
Ru2 N5 2.045(4) . ?
S2 O12 1.428(3) . ?
S2 O14 1.417(4) . ?
S2 O13 1.460(4) . ?
S2 C54 1.808(5) . ?
S1 O11 1.425(4) . ?
S1 O9 1.424(4) . ?
S1 O10 1.456(4) . ?
S1 C53 1.815(6) . ?
O6 C46 1.279(5) . ?
O3 C22 1.283(5) . ?
O8 C51 1.288(5) . ?
O5 C43 1.280(5) . ?
O4 C25 1.282(5) . ?
O1 C17 1.286(5) . ?
F2 C53 1.326(6) . ?
O2 C20 1.279(5) . ?
O7 C48 1.275(5) . ?
F6 C54 1.327(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.296(5) . ?
N7 H7 0.8800 . ?
N7 C35 1.303(5) . ?
F5 C54 1.349(6) . ?
N3 H3 0.8800 . ?
N3 C9 1.307(5) . ?
N5 H5 0.8800 . ?
N5 C27 1.295(5) . ?
F4 C54 1.338(6) . ?
F1 C53 1.365(7) . ?
F3 C53 1.334(6) . ?
N4 H4 0.8800 . ?
N4 C9 1.327(5) . ?
N4 C11 1.464(5) . ?
N6 H6 0.8800 . ?
N6 C27 1.336(5) . ?
N6 C29 1.455(5) . ?
N2 H2 0.8800 . ?
N2 C1 1.346(5) . ?
N2 C3 1.449(6) . ?
N8 H8 0.8800 . ?
N8 C35 1.341(5) . ?
N8 C37 1.450(6) . ?
C46 C45 1.400(6) . ?
C46 C47 1.505(6) . ?
C43 C45 1.391(6) . ?
C43 C44 1.517(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.504(6) . ?
C27 C28 1.503(6) . ?
C22 C24 1.399(6) . ?
C22 C23 1.504(6) . ?
C25 C24 1.397(6) . ?
C25 C26 1.508(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.502(6) . ?
C17 C18 1.507(6) . ?
C17 C19 1.392(6) . ?
C9 C10 1.498(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(6) . ?
C50 C48 1.412(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C48 1.501(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.501(6) . ?
C24 H24 0.9500 . ?
C45 H45 0.9500 . ?
C51 C52 1.508(6) . ?
C20 C19 1.396(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C19 H19 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.529(6) . ?
C38 C39 1.520(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.522(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.512(6) . ?
C41 C42 1.517(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.520(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.516(6) . ?
C31 C32 1.529(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.516(7) . ?
C7 C8 1.511(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.546(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.519(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.521(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.542(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
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
N4 H4 O4 0.88 2.12 2.847(5) 139.6 . yes
N6 H6 O5 0.88 2.15 2.852(5) 136.2 . yes
N2 H2 O1 0.88 2.06 2.858(5) 151.2 . yes
N8 H8 O8 0.88 2.08 2.866(5) 148.5 . yes
O1W H1WA O13 0.85 1.84 2.691(14) 174.5 2_776 yes
O1W H1WB O4 0.85 2.18 2.789(13) 128.7 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O3 C22 C24 7.4(6) . . . . ?
Ru1 O3 C22 C23 -174.4(3) . . . . ?
Ru1 O4 C25 C24 0.6(6) . . . . ?
Ru1 O4 C25 C26 -178.4(3) . . . . ?
Ru1 O1 C17 C18 -173.5(3) . . . . ?
Ru1 O1 C17 C19 8.4(6) . . . . ?
Ru1 O2 C20 C21 179.9(3) . . . . ?
Ru1 O2 C20 C19 -0.5(6) . . . . ?
Ru1 N1 C1 N2 8.3(6) . . . . ?
Ru1 N1 C1 C2 -171.8(3) . . . . ?
Ru1 N3 C9 N4 -4.4(6) . . . . ?
Ru1 N3 C9 C10 176.3(3) . . . . ?
Ru2 O6 C46 C45 -9.6(6) . . . . ?
Ru2 O6 C46 C47 173.0(3) . . . . ?
Ru2 O8 C51 C50 -3.7(5) . . . . ?
Ru2 O8 C51 C52 179.1(2) . . . . ?
Ru2 O5 C43 C45 3.4(6) . . . . ?
Ru2 O5 C43 C44 -178.8(3) . . . . ?
Ru2 O7 C48 C50 2.6(5) . . . . ?
Ru2 O7 C48 C49 -179.5(2) . . . . ?
Ru2 N7 C35 N8 -8.3(6) . . . . ?
Ru2 N7 C35 C36 172.1(3) . . . . ?
Ru2 N5 C27 N6 1.4(6) . . . . ?
Ru2 N5 C27 C28 -179.1(3) . . . . ?
O6 C46 C45 C43 -4.1(7) . . . . ?
O3 C22 C24 C25 1.1(7) . . . . ?
O5 C43 C45 C46 7.6(7) . . . . ?
O4 C25 C24 C22 -5.7(7) . . . . ?
O1 C17 C19 C20 0.5(7) . . . . ?
O2 C20 C19 C17 -5.0(7) . . . . ?
O12 S2 C54 F6 -178.1(4) . . . . ?
O12 S2 C54 F5 61.6(4) . . . . ?
O12 S2 C54 F4 -56.8(4) . . . . ?
N4 C11 C12 C13 171.1(4) . . . . ?
O11 S1 C53 F2 175.7(3) . . . . ?
O11 S1 C53 F1 -64.4(4) . . . . ?
O11 S1 C53 F3 54.4(5) . . . . ?
N6 C29 C30 C31 -170.9(4) . . . . ?
O14 S2 C54 F6 -56.4(4) . . . . ?
O14 S2 C54 F5 -176.6(3) . . . . ?
O14 S2 C54 F4 65.0(4) . . . . ?
N2 C3 C4 C5 -62.5(5) . . . . ?
O9 S1 C53 F2 -61.2(4) . . . . ?
O9 S1 C53 F1 58.8(4) . . . . ?
O9 S1 C53 F3 177.5(4) . . . . ?
O13 S2 C54 F6 63.3(4) . . . . ?
O13 S2 C54 F5 -56.9(4) . . . . ?
O13 S2 C54 F4 -175.3(3) . . . . ?
O10 S1 C53 F2 58.6(4) . . . . ?
O10 S1 C53 F1 178.5(3) . . . . ?
O10 S1 C53 F3 -62.7(5) . . . . ?
C27 N6 C29 C30 135.8(5) . . . . ?
C1 N2 C3 C4 178.3(4) . . . . ?
C9 N4 C11 C12 -131.0(5) . . . . ?
C35 N8 C37 C38 177.1(4) . . . . ?
C21 C20 C19 C17 174.6(4) . . . . ?
C51 C50 C48 O7 4.8(7) . . . . ?
C51 C50 C48 C49 -173.1(4) . . . . ?
C18 C17 C19 C20 -177.4(4) . . . . ?
C47 C46 C45 C43 173.2(4) . . . . ?
C48 C50 C51 O8 -4.2(7) . . . . ?
C48 C50 C51 C52 172.9(4) . . . . ?
C3 N2 C1 N1 -174.7(4) . . . . ?
C3 N2 C1 C2 5.4(6) . . . . ?
C3 C4 C5 C6 -171.2(4) . . . . ?
C38 C39 C40 C41 -178.2(4) . . . . ?
C23 C22 C24 C25 -177.0(4) . . . . ?
C37 N8 C35 N7 174.0(4) . . . . ?
C37 N8 C35 C36 -6.3(6) . . . . ?
C37 C38 C39 C40 173.1(4) . . . . ?
C29 N6 C27 N5 179.3(4) . . . . ?
C29 N6 C27 C28 -0.2(7) . . . . ?
C39 C38 C37 N8 65.4(5) . . . . ?
C4 C5 C6 C7 176.3(4) . . . . ?
C44 C43 C45 C46 -170.1(4) . . . . ?
C26 C25 C24 C22 173.3(4) . . . . ?
C31 C32 C33 C34 -58.3(7) . . . . ?
C11 N4 C9 N3 -179.5(4) . . . . ?
C11 N4 C9 C10 -0.2(7) . . . . ?
C11 C12 C13 C14 -178.5(5) . . . . ?
C30 C31 C32 C33 -165.4(4) . . . . ?
C32 C31 C30 C29 179.9(4) . . . . ?
C42 C41 C40 C39 -179.0(4) . . . . ?
C16 C15 C14 C13 55.7(7) . . . . ?
C12 C13 C14 C15 169.5(5) . . . . ?
C8 C7 C6 C5 177.6(5) . . . . ?
