#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570967.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1570967
loop_
_publ_author_name
'Faubert, Liam'
'Arman, Hadi D.'
'Adrian, Rafael A.'
_publ_section_title
;
 Aquabis(2,2′-bipyridine-κ2
 N,N′)(isonicotinamide-\kN)ruthenium(II)
 bis(trifluoromethanesulfonate)
;
_journal_coeditor_code           BT4147
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x240114
_journal_paper_doi               10.1107/S2414314624001147
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Ru (C10 H8 N2)2 (C6 H6 N2 O) (H2 O)] (C F3 O3 S)2'
_chemical_formula_moiety         'C26 H24 N6 O2 Ru, 2(C F3 O3 S)'
_chemical_formula_sum            'C28 H24 F6 N6 O8 Ru S2'
_chemical_formula_weight         851.72
_chemical_name_common
'Aquabis(2,2'-bipyridine-κ²N,N')(isonicotinamide-\kN)ruthenium(II) bistriflate'
_chemical_name_systematic
'Aquabis(2,2'-bipyridine-κ²N,N')(isonicotinamide-κN)ruthenium(II) bis(trifluoromethanesulfonate)'
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.78780(10)
_cell_length_b                   26.2103(3)
_cell_length_c                   12.64430(10)
_cell_measurement_reflns_used    24511
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8350
_cell_measurement_theta_min      3.3650
_cell_volume                     3218.19(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_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  0.0722
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35289
_diffrn_reflns_theta_full        67.494
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         3.907
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.020
_exptl_absorpt_correction_T_max  0.513
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0712
_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)+(0.0100P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                5536
_reflns_number_total             5777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bt4147.cif
_cod_data_source_block           I
_cod_database_code               1570967
#BEGIN Tags that were not found in dictionaries:
_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.
;
#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_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.61055(5) 0.14183(2) 0.26873(4) 0.03384(16) Uani d 1 . .
O O1 0.5987(5) -0.10366(18) 0.4895(4) 0.0429(11) Uani d 1 . .
O O2 0.4138(5) 0.1473(2) 0.3258(4) 0.0426(11) Uani d 1 . .
H H2A 0.415425 0.132447 0.389072 0.064 Uiso d 1 . .
H H2B 0.394335 0.179657 0.338452 0.064 Uiso d 1 . .
N N1 0.5897(6) 0.2176(2) 0.2310(4) 0.0372(13) Uani d 1 . .
N N2 0.7066(6) 0.1756(2) 0.4063(4) 0.0351(12) Uani d 1 . .
N N3 0.7814(6) 0.1366(2) 0.1933(5) 0.0367(12) Uani d 1 . .
N N4 0.5283(6) 0.1109(2) 0.1259(5) 0.0395(13) Uani d 1 . .
N N5 0.6388(6) 0.0670(2) 0.3238(4) 0.0342(12) Uani d 1 . .
N N6 0.8211(7) -0.1061(2) 0.4606(5) 0.0465(15) Uani d 1 . .
H H6A 0.834866 -0.136811 0.487829 0.056 Uiso d 1 . .
H H6B 0.889046 -0.089571 0.436429 0.056 Uiso d 1 . .
C C1 0.5144(8) 0.2376(3) 0.1440(6) 0.0437(17) Uani d 1 . .
H H1 0.468971 0.215078 0.092085 0.052 Uiso calc 1 . .
C C2 0.5013(8) 0.2896(3) 0.1277(7) 0.053(2) Uani d 1 . .
H H2 0.446150 0.302307 0.066209 0.063 Uiso calc 1 . .
C C3 0.5683(8) 0.3228(3) 0.2009(7) 0.053(2) Uani d 1 . .
H H3 0.561552 0.358626 0.189826 0.064 Uiso calc 1 . .
C C4 0.6444(8) 0.3036(3) 0.2896(6) 0.0463(18) Uani d 1 . .
H H4 0.691237 0.325956 0.341113 0.056 Uiso calc 1 . .
C C5 0.6532(7) 0.2510(3) 0.3044(6) 0.0391(15) Uani d 1 . .
C C6 0.7253(7) 0.2268(3) 0.3995(6) 0.0378(15) Uani d 1 . .
C C7 0.8054(8) 0.2532(3) 0.4799(6) 0.0474(18) Uani d 1 . .
H H7 0.818396 0.288929 0.473048 0.057 Uiso calc 1 . .
C C8 0.8655(8) 0.2284(3) 0.5686(6) 0.051(2) Uani d 1 . .
H H8 0.922138 0.246229 0.622999 0.061 Uiso calc 1 . .
C C9 0.8419(8) 0.1766(3) 0.5773(6) 0.0476(18) Uani d 1 . .
H H9 0.880168 0.158475 0.638995 0.057 Uiso calc 1 . .
C C10 0.7622(7) 0.1516(3) 0.4956(5) 0.0376(15) Uani d 1 . .
H H10 0.745896 0.116144 0.502737 0.045 Uiso calc 1 . .
C C11 0.9100(7) 0.1537(3) 0.2309(7) 0.0427(17) Uani d 1 . .
H H11 0.925296 0.167870 0.300561 0.051 Uiso calc 1 . .
C C12 1.0178(8) 0.1511(3) 0.1719(7) 0.0488(19) Uani d 1 . .
H H12 1.106061 0.163383 0.200527 0.059 Uiso calc 1 . .
C C13 0.9978(8) 0.1306(3) 0.0709(7) 0.0491(19) Uani d 1 . .
H H13 1.071896 0.128522 0.029288 0.059 Uiso calc 1 . .
C C14 0.8690(8) 0.1133(3) 0.0312(6) 0.0438(17) Uani d 1 . .
H H14 0.853294 0.099132 -0.038411 0.053 Uiso calc 1 . .
C C15 0.7616(7) 0.1166(2) 0.0934(6) 0.0376(15) Uani d 1 . .
C C16 0.6201(8) 0.1007(3) 0.0561(6) 0.0394(16) Uani d 1 . .
C C17 0.5790(9) 0.0771(3) -0.0413(6) 0.0484(18) Uani d 1 . .
H H17 0.644015 0.070493 -0.089433 0.058 Uiso calc 1 . .
C C18 0.4433(9) 0.0636(3) -0.0673(6) 0.055(2) Uani d 1 . .
H H18 0.413769 0.046924 -0.132983 0.066 Uiso calc 1 . .
C C19 0.3503(9) 0.0744(3) 0.0034(6) 0.0521(19) Uani d 1 . .
H H19 0.255877 0.065725 -0.013631 0.063 Uiso calc 1 . .
C C20 0.3956(8) 0.0979(3) 0.0983(6) 0.0450(17) Uani d 1 . .
H H20 0.330940 0.105272 0.146332 0.054 Uiso calc 1 . .
C C21 0.7662(7) 0.0492(3) 0.3579(6) 0.0402(16) Uani d 1 . .
H H21 0.842514 0.071019 0.352294 0.048 Uiso calc 1 . .
C C22 0.7920(7) 0.0012(3) 0.4005(6) 0.0392(16) Uani d 1 . .
H H22 0.883545 -0.009265 0.424810 0.047 Uiso calc 1 . .
C C23 0.6833(7) -0.0314(3) 0.4073(5) 0.0378(15) Uani d 1 . .
C C24 0.5510(7) -0.0144(3) 0.3708(6) 0.0401(16) Uani d 1 . .
H H24 0.474028 -0.036110 0.374114 0.048 Uiso calc 1 . .
C C25 0.5324(7) 0.0347(3) 0.3295(5) 0.0372(15) Uani d 1 . .
H H25 0.441787 0.045920 0.304487 0.045 Uiso calc 1 . .
C C26 0.6994(8) -0.0841(3) 0.4557(6) 0.0398(16) Uani d 1 . .
S S1 0.2217(2) 0.25487(8) 0.41915(16) 0.0494(5) Uani d 1 . .
F F1 0.2188(6) 0.3402(2) 0.3117(4) 0.0755(15) Uani d 1 . .
F F2 0.1589(6) 0.2750(2) 0.2159(4) 0.0760(16) Uani d 1 . .
F F3 0.0165(5) 0.3069(2) 0.3194(4) 0.0780(16) Uani d 1 . .
O O5 0.3606(6) 0.2454(2) 0.3927(5) 0.0561(14) Uani d 1 . .
O O6 0.1339(6) 0.2106(2) 0.4103(5) 0.0621(15) Uani d 1 . .
O O7 0.2149(6) 0.2865(2) 0.5113(4) 0.0576(15) Uani d 1 . .
C C53 0.1482(10) 0.2957(3) 0.3155(8) 0.065(3) Uani d 1 . .
S S2A 0.1522(2) -0.03696(10) 0.29352(18) 0.0434(5) Uani d 0.85 A 1
F F5 -0.0471(6) 0.0206(2) 0.2038(4) 0.0841(19) Uani d 1 . .
F F4 0.1073(7) 0.0024(2) 0.1044(4) 0.0848(19) Uani d 1 . .
O O8 0.0628(5) -0.0594(2) 0.3648(4) 0.0503(13) Uani d 1 . .
O O4 0.2389(6) -0.0727(2) 0.2487(5) 0.0636(16) Uani d 1 . .
C C27A 0.0347(11) -0.0160(4) 0.1798(8) 0.050(2) Uani d 0.85 A 1
F F6A -0.0419(6) -0.0556(3) 0.1393(5) 0.0708(18) Uani d 0.85 A 1
O O3A 0.2141(8) 0.0121(3) 0.3310(6) 0.068(2) Uani d 0.85 A 1
S S2B 0.0994(15) -0.0604(5) 0.2581(11) 0.043(3) Uani d 0.15 A 2
O O3B 0.015(7) -0.080(3) 0.185(5) 0.107(19) Uani d 0.15 A 2
C C27B 0.110(5) 0.0032(10) 0.230(4) 0.043(11) Uani d 0.15 A 2
F F6B 0.131(9) 0.033(3) 0.283(6) 0.17(3) Uani d 0.15 A 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 7 -1 0.0473
-2 9 7 0.0578
5 -7 2 0.0367
2 -9 -7 0.0042
-3 -14 3 0.0150
5 -10 1 0.0227
4 12 -3 0.0132
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ru1 N1 . . 91.1(2) y
N3 Ru1 N4 . . 79.4(2) y
N1 Ru1 N4 . . 99.3(2) y
N3 Ru1 N2 . . 96.3(2) y
N1 Ru1 N2 . . 78.6(2) y
N4 Ru1 N2 . . 175.2(2) y
N3 Ru1 N5 . . 90.7(2) y
N1 Ru1 N5 . . 173.9(2) y
N4 Ru1 N5 . . 86.8(2) y
N2 Ru1 N5 . . 95.4(2) y
N3 Ru1 O2 . . 171.7(2) y
N1 Ru1 O2 . . 86.9(2) y
N4 Ru1 O2 . . 93.0(2) y
N2 Ru1 O2 . . 91.2(2) y
N5 Ru1 O2 . . 92.1(2) y
Ru1 O2 H2A . . 111.0 ?
Ru1 O2 H2B . . 110.2 ?
H2A O2 H2B . . 103.7 ?
C1 N1 C5 . . 117.4(6) ?
C1 N1 Ru1 . . 126.4(5) ?
C5 N1 Ru1 . . 116.1(4) ?
C10 N2 C6 . . 118.0(6) ?
C10 N2 Ru1 . . 126.8(5) ?
C6 N2 Ru1 . . 114.8(4) ?
C15 N3 C11 . . 117.9(6) ?
C15 N3 Ru1 . . 115.6(5) ?
C11 N3 Ru1 . . 126.4(5) ?
C20 N4 C16 . . 118.4(6) ?
C20 N4 Ru1 . . 126.0(5) ?
C16 N4 Ru1 . . 115.5(5) ?
C21 N5 C25 . . 117.0(6) ?
C21 N5 Ru1 . . 120.6(5) ?
C25 N5 Ru1 . . 122.4(5) ?
C26 N6 H6A . . 120.8 ?
C26 N6 H6B . . 119.1 ?
H6A N6 H6B . . 120.0 ?
N1 C1 C2 . . 122.3(7) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C3 C2 C1 . . 119.8(7) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C4 C3 C2 . . 119.0(7) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C3 C4 C5 . . 119.6(7) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
N1 C5 C4 . . 121.9(7) ?
N1 C5 C6 . . 114.3(6) ?
C4 C5 C6 . . 123.8(7) ?
N2 C6 C7 . . 121.0(7) ?
N2 C6 C5 . . 115.2(6) ?
C7 C6 C5 . . 123.7(7) ?
C8 C7 C6 . . 120.6(7) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C9 . . 118.3(7) ?
C7 C8 H8 . . 120.9 ?
C9 C8 H8 . . 120.9 ?
C10 C9 C8 . . 119.4(7) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
N2 C10 C9 . . 122.5(7) ?
N2 C10 H10 . . 118.7 ?
C9 C10 H10 . . 118.7 ?
N3 C11 C12 . . 122.3(7) ?
N3 C11 H11 . . 118.8 ?
C12 C11 H11 . . 118.8 ?
C11 C12 C13 . . 119.7(8) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C14 C13 C12 . . 119.0(7) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C15 . . 119.7(7) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
N3 C15 C14 . . 121.3(7) ?
N3 C15 C16 . . 115.3(6) ?
C14 C15 C16 . . 123.4(7) ?
N4 C16 C17 . . 121.3(7) ?
N4 C16 C15 . . 114.1(6) ?
C17 C16 C15 . . 124.6(7) ?
C18 C17 C16 . . 119.4(8) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C19 . . 119.1(7) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C20 C19 C18 . . 119.4(8) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
N4 C20 C19 . . 122.4(7) ?
N4 C20 H20 . . 118.8 ?
C19 C20 H20 . . 118.8 ?
N5 C21 C22 . . 123.8(7) ?
N5 C21 H21 . . 118.1 ?
C22 C21 H21 . . 118.1 ?
C23 C22 C21 . . 119.0(7) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C22 C23 C24 . . 118.4(6) ?
C22 C23 C26 . . 123.3(7) ?
C24 C23 C26 . . 118.2(6) ?
C23 C24 C25 . . 119.5(6) ?
C23 C24 H24 . . 120.2 ?
C25 C24 H24 . . 120.2 ?
N5 C25 C24 . . 122.2(6) ?
N5 C25 H25 . . 118.9 ?
C24 C25 H25 . . 118.9 ?
O1 C26 N6 . . 123.9(7) ?
O1 C26 C23 . . 118.2(6) ?
N6 C26 C23 . . 117.9(6) ?
O7 S1 O6 . . 116.1(4) ?
O7 S1 O5 . . 115.0(4) ?
O6 S1 O5 . . 114.1(4) ?
O7 S1 C53 . . 101.3(4) ?
O6 S1 C53 . . 104.3(4) ?
O5 S1 C53 . . 103.7(4) ?
F3 C53 F1 . . 108.2(7) ?
F3 C53 F2 . . 107.7(7) ?
F1 C53 F2 . . 102.0(8) ?
F3 C53 S1 . . 114.3(8) ?
F1 C53 S1 . . 112.5(6) ?
F2 C53 S1 . . 111.4(6) ?
O4 S2A O8 . . 114.5(4) ?
O4 S2A O3A . . 117.3(4) ?
O8 S2A O3A . . 114.1(4) ?
O4 S2A C27A . . 103.5(4) ?
O8 S2A C27A . . 104.0(4) ?
O3A S2A C27A . . 100.7(5) ?
F5 C27A F6A . . 109.1(9) ?
F5 C27A F4 . . 107.1(7) ?
F6A C27A F4 . . 108.9(8) ?
F5 C27A S2A . . 112.7(7) ?
F6A C27A S2A . . 109.6(6) ?
F4 C27A S2A . . 109.4(7) ?
O3B S2B O4 . . 113(3) ?
O3B S2B O8 . . 118(3) ?
O4 S2B O8 . . 116.0(11) ?
O3B S2B C27B . . 108(4) ?
O4 S2B C27B . . 96.7(19) ?
O8 S2B C27B . . 101.7(19) ?
F6B C27B F5 . . 91(6) ?
F6B C27B F4 . . 129(5) ?
F5 C27B F4 . . 84(3) ?
F6B C27B S2B . . 129(6) ?
F5 C27B S2B . . 104(2) ?
F4 C27B S2B . . 101(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N3 . 2.030(6) y
Ru1 N1 . 2.047(6) y
Ru1 N4 . 2.050(6) y
Ru1 N2 . 2.069(5) y
Ru1 N5 . 2.087(5) y
Ru1 O2 . 2.145(5) y
O1 C26 . 1.234(8) ?
O2 H2A . 0.8881 ?
O2 H2B . 0.8881 ?
N1 C1 . 1.351(9) ?
N1 C5 . 1.367(9) ?
N2 C10 . 1.347(8) ?
N2 C6 . 1.358(9) ?
N3 C15 . 1.359(9) ?
N3 C11 . 1.364(9) ?
N4 C20 . 1.346(9) ?
N4 C16 . 1.363(9) ?
N5 C21 . 1.351(9) ?
N5 C25 . 1.351(8) ?
N6 C26 . 1.317(9) ?
N6 H6A . 0.8799 ?
N6 H6B . 0.8799 ?
C1 C2 . 1.382(11) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.377(12) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.363(11) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.392(10) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.461(10) ?
C6 C7 . 1.389(10) ?
C7 C8 . 1.365(11) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.383(11) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.379(10) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.368(10) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.376(12) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.374(11) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.392(10) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.467(10) ?
C16 C17 . 1.392(10) ?
C17 C18 . 1.374(12) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.383(12) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.372(11) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.381(10) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.375(9) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.392(10) ?
C23 C26 . 1.511(10) ?
C24 C25 . 1.393(10) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
S1 O7 . 1.438(6) ?
S1 O6 . 1.441(6) ?
S1 O5 . 1.462(6) ?
S1 C53 . 1.773(9) ?
F1 C53 . 1.361(10) ?
F2 C53 . 1.387(11) ?
F3 C53 . 1.329(11) ?
S2A O4 . 1.428(6) ?
S2A O8 . 1.457(6) ?
S2A O3A . 1.474(8) ?
S2A C27A . 1.810(10) ?
F5 C27A . 1.308(10) ?
F5 C27B . 1.60(5) ?
F4 C27A . 1.349(11) ?
F4 C27B . 1.59(5) ?
O8 S2B . 1.438(14) ?
O4 S2B . 1.423(14) ?
C27A F6A . 1.345(12) ?
S2B O3B . 1.27(7) ?
S2B C27B . 1.71(2) ?
C27B F6B . 1.03(8) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2A O1 3_656 0.89 1.73 2.617(7) 174.4 yes
O2 H2B O5 . 0.89 1.90 2.775(8) 169.3 yes
N6 H6A O6 3_656 0.88 2.32 3.190(9) 169.3 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 0.3(11) ?
Ru1 N1 C1 C2 . . . . 176.9(6) ?
N1 C1 C2 C3 . . . . 1.2(12) ?
C1 C2 C3 C4 . . . . -1.4(13) ?
C2 C3 C4 C5 . . . . 0.1(12) ?
C1 N1 C5 C4 . . . . -1.6(10) ?
Ru1 N1 C5 C4 . . . . -178.5(6) ?
C1 N1 C5 C6 . . . . 176.3(6) ?
Ru1 N1 C5 C6 . . . . -0.6(8) ?
C3 C4 C5 N1 . . . . 1.4(12) ?
C3 C4 C5 C6 . . . . -176.3(7) ?
C10 N2 C6 C7 . . . . 3.3(10) ?
Ru1 N2 C6 C7 . . . . -170.7(6) ?
C10 N2 C6 C5 . . . . -175.3(6) ?
Ru1 N2 C6 C5 . . . . 10.7(8) ?
N1 C5 C6 N2 . . . . -6.7(9) ?
C4 C5 C6 N2 . . . . 171.2(7) ?
N1 C5 C6 C7 . . . . 174.8(7) ?
C4 C5 C6 C7 . . . . -7.4(11) ?
N2 C6 C7 C8 . . . . -1.1(12) ?
C5 C6 C7 C8 . . . . 177.4(7) ?
C6 C7 C8 C9 . . . . -1.5(12) ?
C7 C8 C9 C10 . . . . 1.7(12) ?
C6 N2 C10 C9 . . . . -3.1(10) ?
Ru1 N2 C10 C9 . . . . 170.1(5) ?
C8 C9 C10 N2 . . . . 0.6(12) ?
C15 N3 C11 C12 . . . . -0.1(10) ?
Ru1 N3 C11 C12 . . . . -176.3(5) ?
N3 C11 C12 C13 . . . . -0.1(11) ?
C11 C12 C13 C14 . . . . 0.2(11) ?
C12 C13 C14 C15 . . . . -0.1(11) ?
C11 N3 C15 C14 . . . . 0.2(9) ?
Ru1 N3 C15 C14 . . . . 176.8(5) ?
C11 N3 C15 C16 . . . . -177.9(6) ?
Ru1 N3 C15 C16 . . . . -1.3(7) ?
C13 C14 C15 N3 . . . . -0.1(10) ?
C13 C14 C15 C16 . . . . 177.8(6) ?
C20 N4 C16 C17 . . . . -0.3(10) ?
Ru1 N4 C16 C17 . . . . 176.5(5) ?
C20 N4 C16 C15 . . . . 179.6(6) ?
Ru1 N4 C16 C15 . . . . -3.5(7) ?
N3 C15 C16 N4 . . . . 3.2(8) ?
C14 C15 C16 N4 . . . . -174.9(6) ?
N3 C15 C16 C17 . . . . -176.9(6) ?
C14 C15 C16 C17 . . . . 5.1(11) ?
N4 C16 C17 C18 . . . . -0.5(11) ?
C15 C16 C17 C18 . . . . 179.5(7) ?
C16 C17 C18 C19 . . . . 1.1(12) ?
C17 C18 C19 C20 . . . . -0.8(13) ?
C16 N4 C20 C19 . . . . 0.6(11) ?
Ru1 N4 C20 C19 . . . . -175.8(6) ?
C18 C19 C20 N4 . . . . -0.1(13) ?
C25 N5 C21 C22 . . . . -2.1(10) ?
Ru1 N5 C21 C22 . . . . 176.5(5) ?
N5 C21 C22 C23 . . . . 1.4(11) ?
C21 C22 C23 C24 . . . . -0.1(10) ?
C21 C22 C23 C26 . . . . -178.0(6) ?
C22 C23 C24 C25 . . . . -0.4(10) ?
C26 C23 C24 C25 . . . . 177.6(6) ?
C21 N5 C25 C24 . . . . 1.5(10) ?
Ru1 N5 C25 C24 . . . . -177.0(5) ?
C23 C24 C25 N5 . . . . -0.3(10) ?
C22 C23 C26 O1 . . . . 157.0(7) ?
C24 C23 C26 O1 . . . . -20.9(10) ?
C22 C23 C26 N6 . . . . -22.0(10) ?
C24 C23 C26 N6 . . . . 160.1(7) ?
O7 S1 C53 F3 . . . . -64.7(7) ?
O6 S1 C53 F3 . . . . 56.1(7) ?
O5 S1 C53 F3 . . . . 175.8(6) ?
O7 S1 C53 F1 . . . . 59.1(8) ?
O6 S1 C53 F1 . . . . 179.9(7) ?
O5 S1 C53 F1 . . . . -60.4(8) ?
O7 S1 C53 F2 . . . . 172.9(6) ?
O6 S1 C53 F2 . . . . -66.3(8) ?
O5 S1 C53 F2 . . . . 53.4(7) ?
O4 S2A C27A F5 . . . . -174.7(7) ?
O8 S2A C27A F5 . . . . 65.3(8) ?
O3A S2A C27A F5 . . . . -53.0(8) ?
O4 S2A C27A F6A . . . . 63.6(7) ?
O8 S2A C27A F6A . . . . -56.3(7) ?
O3A S2A C27A F6A . . . . -174.7(6) ?
O4 S2A C27A F4 . . . . -55.7(8) ?
O8 S2A C27A F4 . . . . -175.7(6) ?
O3A S2A C27A F4 . . . . 66.0(7) ?
O3B S2B C27B F6B . . . . 150(9) ?
O4 S2B C27B F6B . . . . -93(9) ?
O8 S2B C27B F6B . . . . 25(9) ?
O3B S2B C27B F5 . . . . 47(4) ?
O4 S2B C27B F5 . . . . 164(2) ?
O8 S2B C27B F5 . . . . -78(3) ?
O3B S2B C27B F4 . . . . -39(4) ?
O4 S2B C27B F4 . . . . 77(3) ?
O8 S2B C27B F4 . . . . -164(2) ?
