#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:51:32 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124648.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_7124648
loop_
_publ_author_name
'He, Lei'
'Chen, Xiang'
'Meng, Zhenyu'
'Wang, Jintao'
'Tian, Keyin'
'Li, Tianhu'
'Shao, Fangwei'
_publ_section_title
;
 Octahedral ruthenium complexes selectively stabilize G-quadruplexes.
;
_journal_issue                   52
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8095
_journal_page_last               8098
_journal_paper_doi               10.1039/c6cc03117j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C29 H32 F12 N6 O3 P2 Ru S'
_chemical_formula_weight         935.67
_chemical_name_systematic        Ru(bpa)(NH3)(DMSO)
_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'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6261(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5273(4)
_cell_length_b                   12.9572(4)
_cell_length_c                   24.0256(7)
_cell_measurement_reflns_used    7991
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      28.2579
_cell_measurement_theta_min      2.3230
_cell_volume                     3556.8(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59989
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8994
_refine_ls_number_restraints     602
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0722
_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)+(0.1249P)²+7.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                5541
_reflns_number_total             8994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc03117j2.cif
_cod_data_source_block           I
_cod_database_code               7124648
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.62457(5) 0.40973(4) 0.14575(2) 0.02777(17) Uani d . . . 1.0 . .
C C1 0.6081(8) 0.1785(5) 0.1075(3) 0.0508(19) Uani d . . . 1.0 . .
H H1 0.688 0.1815 0.1017 0.061 Uiso calc U . R 1.0 . .
C C2 0.5441(10) 0.0834(6) 0.0968(4) 0.063(3) Uani d . . . 1.0 . .
H H2 0.5818 0.0244 0.0841 0.076 Uiso calc U . R 1.0 . .
C C3 0.4309(10) 0.0782(6) 0.1050(4) 0.060(2) Uani d . . . 1.0 . .
H H3 0.3892 0.0153 0.0977 0.072 Uiso calc U . R 1.0 . .
C C4 0.3740(8) 0.1637(5) 0.1241(3) 0.052(2) Uani d . . . 1.0 . .
C C5 0.2559(7) 0.1644(6) 0.1347(3) 0.0466(18) Uani d . . . 1.0 . .
H H5 0.2092 0.1045 0.1265 0.056 Uiso calc U . R 1.0 . .
C C6 0.2076(8) 0.2494(6) 0.1563(3) 0.0510(19) Uani d . . . 1.0 . .
H H6 0.1288 0.2472 0.1639 0.061 Uiso calc U . R 1.0 . .
C C7 0.2739(7) 0.3404(5) 0.1675(3) 0.0435(17) Uani d . . . 1.0 . .
C C8 0.2321(7) 0.4315(6) 0.1901(3) 0.0460(18) Uani d . . . 1.0 . .
H H8 0.1538 0.4345 0.1984 0.055 Uiso calc U . R 1.0 . .
C C9 0.3031(7) 0.5149(6) 0.2002(3) 0.0447(17) Uani d . . . 1.0 . .
H H9 0.2742 0.5756 0.2158 0.054 Uiso calc U . R 1.0 . .
C C10 0.4177(6) 0.5125(5) 0.1880(3) 0.0343(14) Uani d . . . 1.0 . .
C C11 0.4414(7) 0.2551(5) 0.1348(3) 0.0387(16) Uani d . . . 1.0 . .
C C12 0.3900(6) 0.3423(5) 0.1560(3) 0.0367(15) Uani d . . . 1.0 . .
C C13 0.5961(6) 0.6270(5) 0.1865(3) 0.0321(13) Uani d . . . 1.0 . .
C C14 0.6319(6) 0.7294(5) 0.1975(3) 0.0419(16) Uani d . . . 1.0 . .
H H14 0.5817 0.7764 0.213 0.05 Uiso calc U . R 1.0 . .
C C15 0.7389(7) 0.7615(5) 0.1857(3) 0.0461(18) Uani d . . . 1.0 . .
H H15 0.7636 0.8305 0.1939 0.055 Uiso calc U . R 1.0 . .
C C16 0.8124(6) 0.6931(5) 0.1617(3) 0.0340(14) Uani d . . . 1.0 . .
C C17 0.9226(6) 0.7192(5) 0.1454(3) 0.0441(17) Uani d . . . 1.0 . .
H H17 0.9524 0.787 0.1523 0.053 Uiso calc U . R 1.0 . .
C C18 0.9868(6) 0.6488(6) 0.1201(3) 0.0453(17) Uani d . . . 1.0 . .
H H18 1.0599 0.6686 0.1092 0.054 Uiso calc U . R 1.0 . .
C C19 0.9455(6) 0.5471(6) 0.1100(3) 0.0403(16) Uani d . . . 1.0 . .
C C20 1.0037(7) 0.4703(7) 0.0828(3) 0.056(2) Uani d . . . 1.0 . .
H H20 1.0762 0.4864 0.0701 0.067 Uiso calc U . R 1.0 . .
C C21 0.9595(7) 0.3754(7) 0.0743(3) 0.052(2) Uani d . . . 1.0 . .
H H21 1.0001 0.3247 0.0559 0.062 Uiso calc U . R 1.0 . .
C C22 0.8527(7) 0.3517(6) 0.0929(3) 0.0445(17) Uani d . . . 1.0 . .
H H22 0.822 0.2841 0.0863 0.053 Uiso calc U . R 1.0 . .
C C23 0.7707(6) 0.5919(5) 0.1520(2) 0.0311(13) Uani d . . . 1.0 . .
C C24 0.8391(6) 0.5175(5) 0.1269(3) 0.0317(13) Uani d . . . 1.0 . .
C C25 0.6784(9) 0.4436(6) 0.2852(3) 0.056(2) Uani d . . . 1.0 . .
H H25A 0.5966 0.4614 0.2877 0.084 Uiso calc U . R 1.0 . .
H H25B 0.7208 0.5057 0.2761 0.084 Uiso calc U . R 1.0 . .
H H25C 0.7147 0.4156 0.3212 0.084 Uiso calc U . R 1.0 . .
C C26 0.8355(7) 0.3192(6) 0.2452(4) 0.054(2) Uani d . . . 1.0 . .
H H26A 0.854 0.2932 0.2837 0.081 Uiso calc U . R 1.0 . .
H H26B 0.882 0.3812 0.2407 0.081 Uiso calc U . R 1.0 . .
H H26C 0.8541 0.2661 0.2187 0.081 Uiso calc U . R 1.0 . .
C C27 0.3022(13) 0.1975(14) 0.9690(6) 0.072(3) Uani d U P D 0.630(8) A 1
H H27A 0.2924 0.1375 0.944 0.108 Uiso calc U P R 0.630(8) A 1
H H27B 0.366 0.1844 0.9994 0.108 Uiso calc U P R 0.630(8) A 1
H H27C 0.3207 0.2584 0.9477 0.108 Uiso calc U P R 0.630(8) A 1
C C28 0.1923(18) 0.2158(16) 0.9932(9) 0.061(3) Uani d U P D 0.630(8) A 1
C C29 0.1124(18) 0.1236(14) 0.9923(8) 0.074(4) Uani d U P D 0.630(8) A 1
H H29A 0.1534 0.0671 1.0137 0.111 Uiso calc U P R 0.630(8) A 1
H H29B 0.0894 0.1015 0.9534 0.111 Uiso calc U P R 0.630(8) A 1
H H29C 0.0424 0.1423 1.0091 0.111 Uiso calc U P R 0.630(8) A 1
O O4 0.1629(10) 0.2975(9) 1.0096(5) 0.060(3) Uani d U P D 0.630(8) A 1
C C27A 0.239(2) 0.082(2) 0.9731(13) 0.079(5) Uani d U P D 0.370(8) A 2
H H27D 0.3192 0.1077 0.9838 0.118 Uiso calc U P R 0.370(8) A 2
H H27E 0.2247 0.0734 0.9322 0.118 Uiso calc U P R 0.370(8) A 2
H H27F 0.2308 0.015 0.9912 0.118 Uiso calc U P R 0.370(8) A 2
C C28A 0.155(2) 0.156(2) 0.9912(13) 0.066(4) Uani d U P D 0.370(8) A 2
C C29A 0.035(3) 0.111(2) 0.9930(12) 0.073(5) Uani d U P D 0.370(8) A 2
H H29D 0.0067 0.131 1.0283 0.109 Uiso calc U P R 0.370(8) A 2
H H29E 0.0384 0.0359 0.9906 0.109 Uiso calc U P R 0.370(8) A 2
H H29F -0.0193 0.138 0.9613 0.109 Uiso calc U P R 0.370(8) A 2
O O4A 0.169(2) 0.2453(17) 1.0002(11) 0.060(4) Uani d U P D 0.370(8) A 2
F F1 0.9426(5) 0.1348(5) 0.1337(4) 0.112(3) Uani d U . . 1.0 . .
F F2 1.0462(7) 0.0886(5) 0.2167(3) 0.105(2) Uani d U . . 1.0 . .
F F3 1.0349(5) -0.0164(4) 0.1446(2) 0.0744(15) Uani d U . . 1.0 . .
F F4 0.9394(5) -0.0575(4) 0.2151(3) 0.0720(15) Uani d U . . 1.0 . .
F F5 0.8400(7) 0.0915(5) 0.2005(4) 0.135(3) Uani d U . . 1.0 . .
F F6 0.8425(6) -0.0173(6) 0.1307(4) 0.122(3) Uani d U . . 1.0 . .
P P2 0.3291(4) 0.7478(4) 0.06395(18) 0.0473(9) Uani d U P D 0.728(6) B 1
F F7 0.3711(10) 0.7485(9) 0.0049(4) 0.101(3) Uani d U P D 0.728(6) B 1
F F8 0.2203(7) 0.6818(7) 0.0388(4) 0.087(2) Uani d U P D 0.728(6) B 1
F F9 0.2825(7) 0.7304(7) 0.1232(3) 0.080(2) Uani d U P D 0.728(6) B 1
F F10 0.4141(9) 0.6549(7) 0.0773(4) 0.098(3) Uani d U P D 0.728(6) B 1
F F11 0.4286(8) 0.8180(7) 0.0950(4) 0.099(3) Uani d U P D 0.728(6) B 1
F F12 0.2581(10) 0.8512(7) 0.0543(5) 0.116(3) Uani d U P D 0.728(6) B 1
P P2A 0.3173(15) 0.7558(13) 0.0580(7) 0.073(3) Uani d U P D 0.272(6) B 2
F F7A 0.355(2) 0.6996(17) 0.0049(8) 0.080(4) Uani d U P D 0.272(6) B 2
F F8A 0.1902(16) 0.763(2) 0.0247(9) 0.093(4) Uani d U P D 0.272(6) B 2
F F9A 0.2537(19) 0.8108(18) 0.1048(9) 0.089(4) Uani d U P D 0.272(6) B 2
F F10A 0.296(2) 0.6464(14) 0.0825(9) 0.095(4) Uani d U P D 0.272(6) B 2
F F11A 0.4381(17) 0.745(2) 0.0954(10) 0.100(4) Uani d U P D 0.272(6) B 2
F F12A 0.358(2) 0.8621(14) 0.0374(9) 0.095(4) Uani d U P D 0.272(6) B 2
N N1 0.5575(6) 0.2615(4) 0.1250(2) 0.0391(13) Uani d . . . 1.0 . .
N N2 0.4617(5) 0.4268(4) 0.1669(2) 0.0347(12) Uani d . . . 1.0 . .
N N3 0.4868(5) 0.5983(4) 0.1990(3) 0.0394(13) Uani d . . . 1.0 . .
H H3A 0.4544 0.6455 0.2183 0.047 Uiso calc U . R 1.0 . .
N N4 0.6638(5) 0.5586(4) 0.1649(2) 0.0281(11) Uani d . . . 1.0 . .
N N5 0.7912(5) 0.4193(4) 0.1196(2) 0.0305(11) Uani d . . . 1.0 . .
N N6 0.5569(5) 0.4591(4) 0.0633(2) 0.0380(13) Uani d . . . 1.0 . .
H H6A 0.4914 0.4977 0.0647 0.057 Uiso calc U . R 1.0 . .
H H6B 0.5388 0.403 0.041 0.057 Uiso calc U . R 1.0 . .
H H6C 0.6117 0.4978 0.0488 0.057 Uiso calc U . R 1.0 . .
O O1 0.6190(5) 0.2581(4) 0.2482(2) 0.0491(13) Uani d . . . 1.0 . .
O O2 0.3054(7) 0.4649(8) 0.0201(4) 0.052(2) Uani d . P D 0.630(8) A 1
H H21O 0.258(9) 0.515(7) 0.020(6) 0.063 Uiso d U P D 0.630(8) A 1
H H22O 0.255(9) 0.417(7) 0.018(6) 0.063 Uiso d U P D 0.630(8) A 1
O O3 0.3790(13) 0.3362(11) 0.9871(6) 0.050(4) Uani d . P D 0.370(8) A 2
H H31O 0.309(7) 0.316(18) 0.984(8) 0.06 Uiso d U P D 0.370(8) A 2
H H32O 0.383(17) 0.343(18) 0.953(2) 0.06 Uiso d U P D 0.370(8) A 2
S S1 0.68418(16) 0.34992(11) 0.23181(6) 0.0345(4) Uani d . . . 1.0 . .
P P1 0.9423(2) 0.04142(16) 0.17515(12) 0.0598(6) Uani d . . . 1.0 . .
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'
F F 0.0171 0.0103 '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
N4 Ru1 N2 91.5(2)
N4 Ru1 N5 79.9(2)
N2 Ru1 N5 169.9(2)
N4 Ru1 N1 171.5(2)
N2 Ru1 N1 80.5(2)
N5 Ru1 N1 107.7(2)
N4 Ru1 N6 88.1(2)
N2 Ru1 N6 87.9(2)
N5 Ru1 N6 86.6(2)
N1 Ru1 N6 88.7(2)
N4 Ru1 S1 95.11(15)
N2 Ru1 S1 89.29(16)
N5 Ru1 S1 96.68(14)
N1 Ru1 S1 87.73(15)
N6 Ru1 S1 175.74(15)
N1 C1 C2 121.1(8)
C3 C2 C1 120.0(8)
C2 C3 C4 121.0(8)
C3 C4 C5 124.6(7)
C3 C4 C11 116.8(8)
C5 C4 C11 118.5(7)
C6 C5 C4 121.5(7)
C5 C6 C7 120.5(8)
C12 C7 C8 116.5(6)
C12 C7 C6 118.9(7)
C8 C7 C6 124.6(7)
C9 C8 C7 120.4(7)
C8 C9 C10 120.7(7)
N2 C10 N3 120.1(6)
N2 C10 C9 120.9(6)
N3 C10 C9 118.9(6)
N1 C11 C12 118.3(6)
N1 C11 C4 122.3(7)
C12 C11 C4 119.3(7)
N2 C12 C11 116.0(6)
N2 C12 C7 122.7(6)
C11 C12 C7 121.2(6)
N4 C13 N3 120.2(6)
N4 C13 C14 121.9(6)
N3 C13 C14 117.9(6)
C15 C14 C13 120.1(6)
C14 C15 C16 120.2(6)
C15 C16 C23 116.5(6)
C15 C16 C17 125.1(6)
C23 C16 C17 118.4(6)
C18 C17 C16 121.4(6)
C17 C18 C19 120.6(7)
C24 C19 C20 115.6(7)
C24 C19 C18 119.8(7)
C20 C19 C18 124.7(7)
C21 C20 C19 121.7(8)
C20 C21 C22 119.2(7)
N5 C22 C21 123.5(7)
N4 C23 C16 123.4(6)
N4 C23 C24 116.3(5)
C16 C23 C24 120.3(6)
N5 C24 C19 124.4(6)
N5 C24 C23 116.0(6)
C19 C24 C23 119.5(6)
O4 C28 C27 124.5(19)
O4 C28 C29 120.5(18)
C27 C28 C29 114.8(16)
O4A C28A C27A 127.(3)
O4A C28A C29A 119.(2)
C27A C28A C29A 114.(2)
F10 P2 F7 85.9(6)
F10 P2 F12 172.0(7)
F7 P2 F12 94.6(7)
F10 P2 F11 87.1(6)
F7 P2 F11 97.7(6)
F12 P2 F11 84.8(6)
F10 P2 F8 96.1(6)
F7 P2 F8 89.0(5)
F12 P2 F8 91.9(6)
F11 P2 F8 172.8(6)
F10 P2 F9 89.1(5)
F7 P2 F9 172.0(6)
F12 P2 F9 91.3(6)
F11 P2 F9 88.3(5)
F8 P2 F9 85.4(5)
F12A P2A F11A 89.0(14)
F12A P2A F10A 171.5(16)
F11A P2A F10A 82.7(14)
F12A P2A F8A 94.8(14)
F11A P2A F8A 174.9(16)
F10A P2A F8A 93.6(14)
F12A P2A F7A 91.5(13)
F11A P2A F7A 96.0(14)
F10A P2A F7A 87.7(13)
F8A P2A F7A 87.3(13)
F12A P2A F9A 90.8(13)
F11A P2A F9A 95.5(13)
F10A P2A F9A 91.7(14)
F8A P2A F9A 81.2(12)
F7A P2A F9A 168.4(15)
C1 N1 C11 118.7(6)
C1 N1 Ru1 131.0(6)
C11 N1 Ru1 110.3(4)
C10 N2 C12 118.8(6)
C10 N2 Ru1 126.4(4)
C12 N2 Ru1 114.8(4)
C10 N3 C13 134.2(6)
C13 N4 C23 117.8(5)
C13 N4 Ru1 126.8(4)
C23 N4 Ru1 115.3(4)
C22 N5 C24 115.6(6)
C22 N5 Ru1 131.7(5)
C24 N5 Ru1 112.3(4)
O1 S1 C25 106.7(4)
O1 S1 C26 106.9(4)
C25 S1 C26 98.8(4)
O1 S1 Ru1 114.8(2)
C25 S1 Ru1 113.3(3)
C26 S1 Ru1 114.9(3)
F5 P1 F3 173.2(5)
F5 P1 F1 89.6(4)
F3 P1 F1 90.7(4)
F5 P1 F2 98.3(5)
F3 P1 F2 88.6(4)
F1 P1 F2 92.2(4)
F5 P1 F4 91.3(4)
F3 P1 F4 88.1(3)
F1 P1 F4 177.3(4)
F2 P1 F4 90.3(4)
F5 P1 F6 86.8(5)
F3 P1 F6 86.4(4)
F1 P1 F6 90.3(4)
F2 P1 F6 174.4(4)
F4 P1 F6 87.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 N4 2.020(5)
Ru1 N2 2.022(6)
Ru1 N5 2.102(5)
Ru1 N1 2.105(5)
Ru1 N6 2.130(5)
Ru1 S1 2.2294(16)
C1 N1 1.319(9)
C1 C2 1.442(11)
C2 C3 1.347(14)
C3 C4 1.396(12)
C4 C5 1.418(12)
C4 C11 1.420(9)
C5 C6 1.368(11)
C6 C7 1.412(10)
C7 C12 1.403(10)
C7 C8 1.411(11)
C8 C9 1.358(10)
C9 C10 1.391(10)
C10 N2 1.346(8)
C10 N3 1.374(8)
C11 N1 1.392(10)
C11 C12 1.402(10)
C12 N2 1.376(8)
C13 N4 1.333(8)
C13 N3 1.383(9)
C13 C14 1.404(9)
C14 C15 1.365(10)
C15 C16 1.402(10)
C16 C23 1.406(9)
C16 C17 1.419(10)
C17 C18 1.367(11)
C18 C19 1.411(10)
C19 C24 1.396(10)
C19 C20 1.409(10)
C20 C21 1.336(12)
C21 C22 1.398(11)
C22 N5 1.342(8)
C23 N4 1.378(8)
C23 C24 1.428(9)
C24 N5 1.389(8)
C25 S1 1.774(7)
C26 S1 1.777(8)
C27 C28 1.48(2)
C28 O4 1.19(2)
C28 C29 1.51(2)
C27A C28A 1.48(2)
C28A O4A 1.18(3)
C28A C29A 1.51(3)
F1 P1 1.567(6)
F2 P1 1.578(7)
F3 P1 1.564(5)
F4 P1 1.605(6)
F5 P1 1.541(7)
F6 P1 1.647(7)
P2 F10 1.558(8)
P2 F7 1.559(8)
P2 F12 1.571(9)
P2 F11 1.572(9)
P2 F8 1.572(8)
P2 F9 1.604(8)
P2A F12A 1.557(17)
P2A F11A 1.561(16)
P2A F10A 1.566(16)
P2A F8A 1.576(16)
P2A F7A 1.577(15)
P2A F9A 1.589(16)
O1 S1 1.488(5)
