#------------------------------------------------------------------------------
#$Date: 2022-11-24 01:56:01 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711840.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_7711840
loop_
_publ_author_name
'Kumar, Priyaranjan'
'Singh, Prerana'
'Saren, Sanjoy'
'Sayala, Juhi'
'Sivakumar, Sri'
'Patra, Ashis K.'
_publ_section_title
;
 Quaternary Ru(II) complexes of terpyridines, saccharin and 1,2-azoles:
 effect of substituents on molecular structure, speciation, photoactivity,
 and photocytotoxicity.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02203f
_journal_year                    2022
_chemical_formula_moiety         'C40 H26 N7 O6 Ru S3'
_chemical_formula_sum            'C40 H26 N7 O6 Ru S3'
_chemical_formula_weight         897.93
_chemical_name_systematic        Ru
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.898(2)
_cell_angle_beta                 101.054(2)
_cell_angle_gamma                111.592(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0404(8)
_cell_length_b                   14.6966(11)
_cell_length_c                   14.9939(10)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.39
_cell_volume                     2242.1(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27350
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.957
_refine_diff_density_min         -2.087
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0706
_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)+(0.0893P)²+16.6802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5995
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02203f2.cif
_cod_data_source_block           20novc_0m_a
_cod_database_code               7711840
_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_max   0.919
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C19) = Uanis(C21)
Uanis(C24) = Uanis(C23) = Uanis(C25)
Uanis(C41) = Uanis(C26)
Uanis(C41) = Uanis(C26) = Uanis(C25)
Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C27) = Uanis(C21) = Uanis(C25) =
Uanis(C41) = Uanis(C26)
Uanis(S3) = Uanis(C23)
Uanis(S3) = Uanis(S4)
3. Rigid body (RIGU) restrains
 C23, S3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: S3(0.6) H25A(0.4) H25(0.6) C26(0.4) H26(0.4) C41(0.6) H41(0.6)
 S4(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C32(H32), C18(H18), C5(H5), C21(H21), C33(H33), C31(H31), C27(H27),
 C16(H16), C34(H34), C15(H15), C30(H30), C39(H39), C4(H4), C12(H12), C37(H37),
 C38(H38), C36(H36), C9(H9), C2(H2), C3(H3), C11(H11), C10(H10), C24(H24),
 C25(H25A), C25(H25), C26(H26), C41(H41)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.47003(5) 0.22375(4) 0.22060(4) 0.01346(17) Uani 1 1 d . . . . .
S2 S 0.42321(17) 0.43315(13) 0.21911(12) 0.0170(4) Uani 1 1 d . . . . .
S1 S 0.53364(18) 0.11684(15) 0.37946(13) 0.0206(4) Uani 1 1 d . . . . .
O6 O 0.3671(5) 0.2226(4) -0.0117(3) 0.0202(11) Uani 1 1 d . . . . .
O5 O 0.5508(5) 0.5048(4) 0.2798(4) 0.0257(12) Uani 1 1 d . . . . .
O4 O 0.3296(5) 0.4186(4) 0.2672(4) 0.0223(11) Uani 1 1 d . . . . .
O2 O 0.6346(5) 0.2101(4) 0.4569(4) 0.0276(12) Uani 1 1 d . . . . .
O3 O 0.5347(5) 0.0212(4) 0.1264(3) 0.0253(12) Uani 1 1 d . . . . .
O1 O 0.4113(5) 0.0869(4) 0.3918(4) 0.0277(12) Uani 1 1 d . . . . .
N3 N 0.3959(5) 0.2584(4) 0.3330(4) 0.0139(12) Uani 1 1 d . . . . .
N6 N 0.3057(6) 0.0825(5) 0.1273(4) 0.0187(13) Uani 1 1 d . . . . .
N4 N 0.6179(5) 0.3473(4) 0.3205(4) 0.0131(12) Uani 1 1 d . . . . .
N2 N 0.4114(5) 0.3178(4) 0.1530(4) 0.0140(12) Uani 1 1 d . . . . .
N7 N 0.2404(5) 0.0570(5) 0.0319(4) 0.0190(13) Uani 1 1 d . . . . .
N5 N 0.6020(6) 0.2421(4) 0.1465(4) 0.0157(12) Uani 1 1 d . . . . .
N1 N 0.5276(5) 0.1214(5) 0.2719(4) 0.0178(13) Uani 1 1 d . . . . .
C17 C 0.3308(7) 0.3179(6) 0.5016(5) 0.0208(16) Uani 1 1 d . . . . .
H17 H 0.309119 0.336776 0.559335 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6871(7) 0.2018(5) 0.0168(5) 0.0190(15) Uani 1 1 d . . . . .
H32 H 0.675581 0.156316 -0.046630 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4550(7) 0.3700(6) 0.5015(5) 0.0204(16) Uani 1 1 d . . . . .
H18 H 0.518225 0.426115 0.559209 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5895(7) -0.1135(6) 0.2294(5) 0.0226(16) Uani 1 1 d . . . . .
H5 H 0.592358 -0.137559 0.164636 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7147(7) 0.4752(6) 0.4835(6) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.708902 0.503415 0.546532 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6113(7) 0.3903(6) 0.4101(6) 0.0243(5) Uani 1 1 d . . . . .
C33 C 0.5890(7) 0.1805(5) 0.0553(5) 0.0186(15) Uani 1 1 d . . . . .
H33 H 0.510108 0.120954 0.016773 0.022 Uiso 1 1 calc R U . . .
C31 C 0.8029(7) 0.2899(6) 0.0710(5) 0.0227(16) Uani 1 1 d . . . . .
H31 H 0.870297 0.306119 0.044793 0.027 Uiso 1 1 calc R U . . .
C22 C 0.8267(7) 0.5193(6) 0.4654(6) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.3810(7) 0.3018(5) 0.0554(5) 0.0167(15) Uani 1 1 d . . . . .
C27 C 0.8320(7) 0.4729(6) 0.3715(6) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.907917 0.500791 0.356863 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2414(7) 0.2386(6) 0.4154(5) 0.0217(16) Uani 1 1 d . . . . .
H16 H 0.156014 0.203167 0.412049 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7265(7) 0.3868(5) 0.3014(5) 0.0175(15) Uani 1 1 d . . . . .
C40 C 0.1347(7) -0.0372(6) -0.0019(5) 0.0188(15) Uani 1 1 d . . . . .
C19 C 0.4847(7) 0.3388(6) 0.4166(6) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.5675(6) -0.0263(6) 0.2644(5) 0.0169(15) Uani 1 1 d . . . . .
C34 C 0.2433(7) 0.0056(5) 0.1546(5) 0.0169(15) Uani 1 1 d . . . . .
H34 H 0.268717 0.003408 0.217669 0.020 Uiso 1 1 calc R U . . .
C1 C 0.5720(7) 0.0100(6) 0.3609(5) 0.0193(15) Uani 1 1 d . . . . .
C15 C 0.2779(7) 0.2117(6) 0.3344(5) 0.0206(16) Uani 1 1 d . . . . .
H15 H 0.215466 0.156550 0.275814 0.025 Uiso 1 1 calc R U . . .
C30 C 0.8175(7) 0.3534(6) 0.1641(5) 0.0195(15) Uani 1 1 d . . . . .
H30 H 0.894784 0.414752 0.202583 0.023 Uiso 1 1 calc R U . . .
C39 C 0.0402(7) -0.0910(6) -0.0917(6) 0.0229(16) Uani 1 1 d . . . . .
H39 H 0.040061 -0.063237 -0.142004 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6072(8) -0.1644(6) 0.2928(6) 0.0287(18) Uani 1 1 d . . . . .
H4 H 0.614274 -0.228210 0.268250 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3665(6) 0.3908(5) 0.0344(5) 0.0151(14) Uani 1 1 d . . . . .
C7 C 0.5418(6) 0.0389(5) 0.2117(5) 0.0158(15) Uani 1 1 d . . . . .
C29 C 0.7172(6) 0.3256(5) 0.1999(5) 0.0144(14) Uani 1 1 d . . . . .
C12 C 0.3361(7) 0.4014(6) -0.0541(5) 0.0209(16) Uani 1 1 d . . . . .
H12 H 0.323411 0.347667 -0.112876 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1319(7) -0.0740(6) 0.0750(5) 0.0191(15) Uani 1 1 d . . . . .
C37 C -0.0573(8) -0.2268(6) -0.0279(6) 0.0287(18) Uani 1 1 d . . . . .
H37 H -0.125111 -0.292140 -0.038582 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0530(7) -0.1857(6) -0.1049(6) 0.0300(19) Uani 1 1 d . . . . .
H38 H -0.117449 -0.226280 -0.166954 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0377(7) -0.1704(6) 0.0608(6) 0.0258(17) Uani 1 1 d . . . . .
H36 H 0.038626 -0.197246 0.111643 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3748(7) 0.5609(6) 0.1200(6) 0.0283(18) Uani 1 1 d . . . . .
H9 H 0.387078 0.614692 0.178571 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3845(7) 0.4704(6) 0.1200(5) 0.0209(16) Uani 1 1 d . . . . .
C2 C 0.5967(8) -0.0357(6) 0.4259(6) 0.0284(18) Uani 1 1 d . . . . .
H2 H 0.601270 -0.007899 0.492330 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6148(8) -0.1264(6) 0.3884(6) 0.0309(19) Uani 1 1 d . . . . .
H3 H 0.632489 -0.161095 0.430233 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3241(7) 0.4884(7) -0.0573(7) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.300802 0.494605 -0.118729 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3456(7) 0.5687(7) 0.0283(6) 0.0301(19) Uani 1 1 d . . . . .
H10 H 0.340377 0.630581 0.024534 0.036 Uiso 1 1 calc R U . . .
S3 S 1.0698(4) 0.6755(3) 0.5154(3) 0.0243(5) Uani 0.6 1 d . . P A 1
C24 C 0.9571(7) 0.6560(6) 0.6514(6) 0.0243(5) Uani 1 1 d . . . . .
H24 H 0.905720 0.625086 0.685992 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0688(7) 0.7507(6) 0.6910(6) 0.0243(5) Uani 1 1 d . . . . .
H25A H 1.088993 0.803993 0.752621 0.029 Uiso 0.4 1 calc R U P B 2
H25 H 1.102522 0.793353 0.759103 0.029 Uiso 0.6 1 calc R U P C 1
C23 C 0.9349(7) 0.6126(6) 0.5413(6) 0.0243(5) Uani 1 1 d . . . . .
C26 C 1.141(2) 0.7608(17) 0.6401(17) 0.0243(5) Uani 0.4 1 d . . P A 2
H26 H 1.230220 0.797184 0.664875 0.029 Uiso 0.4 1 calc R U P A 2
C41 C 1.1272(14) 0.7785(12) 0.6252(11) 0.0243(5) Uani 0.6 1 d . . P A 1
H41 H 1.191554 0.846920 0.639380 0.029 Uiso 0.6 1 calc R U P A 1
S4 S 1.0469(6) 0.6960(5) 0.5140(5) 0.0243(5) Uani 0.4 1 d . . P 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 0.0033 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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N6 95.2(2) . . ?
N3 Ru1 N2 92.9(2) . . ?
N3 Ru1 N5 158.2(2) . . ?
N3 Ru1 N1 92.8(2) . . ?
N6 Ru1 N2 92.6(2) . . ?
N6 Ru1 N1 84.3(2) . . ?
N4 Ru1 N3 79.3(2) . . ?
N4 Ru1 N6 172.4(2) . . ?
N4 Ru1 N2 92.9(2) . . ?
N4 Ru1 N5 78.9(2) . . ?
N4 Ru1 N1 90.7(2) . . ?
N5 Ru1 N6 106.6(2) . . ?
N5 Ru1 N2 86.3(2) . . ?
N5 Ru1 N1 89.3(2) . . ?
N1 Ru1 N2 173.7(2) . . ?
O5 S2 O4 116.5(3) . . ?
O5 S2 N2 111.5(3) . . ?
O5 S2 C8 108.7(3) . . ?
O4 S2 N2 110.4(3) . . ?
O4 S2 C8 111.5(3) . . ?
N2 S2 C8 96.4(3) . . ?
O2 S1 O1 115.3(3) . . ?
O2 S1 N1 112.3(3) . . ?
O2 S1 C1 110.3(3) . . ?
O1 S1 N1 111.3(3) . . ?
O1 S1 C1 110.0(3) . . ?
N1 S1 C1 95.9(3) . . ?
C19 N3 Ru1 112.7(5) . . ?
C15 N3 Ru1 129.5(5) . . ?
C15 N3 C19 117.8(6) . . ?
N7 N6 Ru1 127.2(5) . . ?
C34 N6 Ru1 125.1(5) . . ?
C34 N6 N7 107.6(6) . . ?
C20 N4 Ru1 119.4(5) . . ?
C28 N4 Ru1 120.4(4) . . ?
C28 N4 C20 120.2(6) . . ?
S2 N2 Ru1 121.6(3) . . ?
C14 N2 Ru1 126.7(4) . . ?
C14 N2 S2 110.9(5) . . ?
C40 N7 N6 110.4(6) . . ?
C33 N5 Ru1 128.8(5) . . ?
C33 N5 C29 117.1(6) . . ?
C29 N5 Ru1 114.0(4) . . ?
S1 N1 Ru1 123.5(3) . . ?
C7 N1 Ru1 123.5(4) . . ?
C7 N1 S1 112.1(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.1(6) . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C6 C5 H5 121.3 . . ?
C6 C5 C4 117.5(7) . . ?
C4 C5 H5 121.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
N4 C20 C21 121.2(7) . . ?
N4 C20 C19 112.6(7) . . ?
C21 C20 C19 126.2(7) . . ?
N5 C33 C32 122.1(7) . . ?
N5 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C32 C31 H31 120.7 . . ?
C30 C31 C32 118.6(7) . . ?
C30 C31 H31 120.7 . . ?
C21 C22 C27 118.1(7) . . ?
C21 C22 C23 120.3(7) . . ?
C27 C22 C23 121.6(7) . . ?
O6 C14 N2 125.4(6) . . ?
O6 C14 C13 121.1(6) . . ?
N2 C14 C13 113.5(6) . . ?
C22 C27 H27 120.2 . . ?
C28 C27 C22 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
N4 C28 C27 121.0(6) . . ?
N4 C28 C29 112.5(6) . . ?
C27 C28 C29 126.5(7) . . ?
N7 C40 C39 130.3(7) . . ?
N7 C40 C35 107.5(6) . . ?
C39 C40 C35 122.2(7) . . ?
N3 C19 C18 121.4(7) . . ?
N3 C19 C20 115.6(7) . . ?
C18 C19 C20 123.0(7) . . ?
C5 C6 C7 128.2(6) . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 C7 112.4(6) . . ?
N6 C34 H34 124.9 . . ?
N6 C34 C35 110.2(6) . . ?
C35 C34 H34 124.9 . . ?
C6 C1 S1 107.7(5) . . ?
C2 C1 S1 128.5(6) . . ?
C2 C1 C6 123.7(7) . . ?
N3 C15 C16 124.1(7) . . ?
N3 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C31 C30 H30 120.7 . . ?
C31 C30 C29 118.6(7) . . ?
C29 C30 H30 120.7 . . ?
C40 C39 H39 121.6 . . ?
C38 C39 C40 116.7(7) . . ?
C38 C39 H39 121.6 . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.5(7) . . ?
C3 C4 H4 118.7 . . ?
C12 C13 C14 129.3(6) . . ?
C12 C13 C8 119.3(7) . . ?
C8 C13 C14 111.4(6) . . ?
O3 C7 N1 125.3(6) . . ?
O3 C7 C6 123.2(6) . . ?
N1 C7 C6 111.6(6) . . ?
N5 C29 C28 114.2(6) . . ?
N5 C29 C30 123.5(6) . . ?
C30 C29 C28 122.3(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C40 C35 C34 104.3(6) . . ?
C36 C35 C40 120.5(7) . . ?
C36 C35 C34 135.0(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(7) . . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.9(7) . . ?
C37 C36 H36 120.6 . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 115.9(8) . . ?
C10 C9 H9 122.0 . . ?
C13 C8 S2 107.8(5) . . ?
C9 C8 S2 129.6(6) . . ?
C9 C8 C13 122.6(7) . . ?
C1 C2 H2 121.9 . . ?
C1 C2 C3 116.3(7) . . ?
C3 C2 H2 121.9 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.7(8) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C41 S3 C23 90.5(6) . . ?
C25 C24 H24 127.1 . . ?
C25 C24 C23 105.9(7) . . ?
C23 C24 H24 127.1 . . ?
C24 C25 H25A 122.1 . . ?
C24 C25 H25 122.0 . . ?
C26 C25 C24 115.8(13) . . ?
C26 C25 H25A 122.1 . . ?
C41 C25 C24 116.0(9) . . ?
C41 C25 H25 122.0 . . ?
C22 C23 S3 120.5(6) . . ?
C22 C23 C24 128.0(7) . . ?
C22 C23 S4 121.9(7) . . ?
C24 C23 S3 110.8(6) . . ?
C24 C23 S4 109.8(6) . . ?
C25 C26 H26 125.6 . . ?
C25 C26 S4 108.8(16) . . ?
S4 C26 H26 125.6 . . ?
S3 C41 H41 124.0 . . ?
C25 C41 S3 112.0(11) . . ?
C25 C41 H41 124.0 . . ?
C23 S4 C26 90.1(9) . . ?
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 N3 2.082(5) . ?
Ru1 N6 2.123(6) . ?
Ru1 N4 1.954(6) . ?
Ru1 N2 2.155(6) . ?
Ru1 N5 2.087(6) . ?
Ru1 N1 2.128(6) . ?
S2 O5 1.430(5) . ?
S2 O4 1.433(5) . ?
S2 N2 1.651(5) . ?
S2 C8 1.758(8) . ?
S1 O2 1.437(5) . ?
S1 O1 1.438(6) . ?
S1 N1 1.622(6) . ?
S1 C1 1.760(7) . ?
O6 C14 1.243(8) . ?
O3 C7 1.211(8) . ?
N3 C19 1.363(9) . ?
N3 C15 1.338(9) . ?
N6 N7 1.365(8) . ?
N6 C34 1.324(9) . ?
N4 C20 1.350(9) . ?
N4 C28 1.343(9) . ?
N2 C14 1.370(9) . ?
N7 C40 1.365(9) . ?
N5 C33 1.361(8) . ?
N5 C29 1.362(9) . ?
N1 C7 1.388(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(10) . ?
C17 C16 1.380(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(10) . ?
C32 C31 1.393(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(10) . ?
C5 C4 1.392(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(11) . ?
C21 C22 1.380(11) . ?
C20 C19 1.468(11) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.386(10) . ?
C22 C27 1.410(11) . ?
C22 C23 1.462(11) . ?
C14 C13 1.487(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(10) . ?
C28 C29 1.499(9) . ?
C40 C39 1.379(10) . ?
C40 C35 1.402(10) . ?
C6 C1 1.381(10) . ?
C6 C7 1.476(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.435(10) . ?
C1 C2 1.372(10) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.386(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.361(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.360(11) . ?
C13 C12 1.374(10) . ?
C13 C8 1.396(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.350(11) . ?
C35 C36 1.377(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.442(12) . ?
C37 C36 1.372(11) . ?
C38 H38 0.9500 . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.378(10) . ?
C9 C10 1.399(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.411(11) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(12) . ?
C10 H10 0.9500 . ?
S3 C23 1.726(9) . ?
S3 C41 1.705(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(11) . ?
C24 C23 1.527(11) . ?
C25 H25A 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.25(2) . ?
C25 C41 1.382(18) . ?
C23 S4 1.661(10) . ?
C26 H26 0.9500 . ?
C26 S4 1.78(2) . ?
C41 H41 0.9500 . ?
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 N3 C19 C18 -176.7(5) . . . . ?
Ru1 N3 C19 C20 4.3(8) . . . . ?
Ru1 N3 C15 C16 176.6(5) . . . . ?
Ru1 N6 N7 C40 -175.7(4) . . . . ?
Ru1 N6 C34 C35 175.7(4) . . . . ?
Ru1 N4 C20 C21 177.8(5) . . . . ?
Ru1 N4 C20 C19 -3.8(8) . . . . ?
Ru1 N4 C28 C27 -179.0(5) . . . . ?
Ru1 N4 C28 C29 -0.4(8) . . . . ?
Ru1 N2 C14 O6 9.6(10) . . . . ?
Ru1 N2 C14 C13 -169.7(4) . . . . ?
Ru1 N5 C33 C32 -178.5(5) . . . . ?
Ru1 N5 C29 C28 0.7(7) . . . . ?
Ru1 N5 C29 C30 -178.6(5) . . . . ?
Ru1 N1 C7 O3 7.0(10) . . . . ?
Ru1 N1 C7 C6 -173.1(4) . . . . ?
S2 N2 C14 O6 179.2(6) . . . . ?
S2 N2 C14 C13 0.0(7) . . . . ?
S1 N1 C7 O3 176.1(6) . . . . ?
S1 N1 C7 C6 -4.0(7) . . . . ?
S1 C1 C2 C3 175.0(6) . . . . ?
O6 C14 C13 C12 1.1(11) . . . . ?
O6 C14 C13 C8 179.2(6) . . . . ?
O5 S2 N2 Ru1 58.4(4) . . . . ?
O5 S2 N2 C14 -111.9(5) . . . . ?
O5 S2 C8 C13 113.4(5) . . . . ?
O5 S2 C8 C9 -65.1(8) . . . . ?
O4 S2 N2 Ru1 -72.8(4) . . . . ?
O4 S2 N2 C14 116.9(5) . . . . ?
O4 S2 C8 C13 -116.9(5) . . . . ?
O4 S2 C8 C9 64.7(8) . . . . ?
O2 S1 N1 Ru1 -70.5(4) . . . . ?
O2 S1 N1 C7 120.4(5) . . . . ?
O2 S1 C1 C6 -122.0(5) . . . . ?
O2 S1 C1 C2 60.9(8) . . . . ?
O1 S1 N1 Ru1 60.5(5) . . . . ?
O1 S1 N1 C7 -108.6(5) . . . . ?
O1 S1 C1 C6 109.7(5) . . . . ?
O1 S1 C1 C2 -67.4(8) . . . . ?
N6 N7 C40 C39 177.6(7) . . . . ?
N6 N7 C40 C35 -0.1(8) . . . . ?
N6 C34 C35 C40 0.4(8) . . . . ?
N6 C34 C35 C36 177.0(8) . . . . ?
N4 C20 C19 N3 -0.6(9) . . . . ?
N4 C20 C19 C18 -179.6(6) . . . . ?
N4 C28 C29 N5 -0.2(8) . . . . ?
N4 C28 C29 C30 179.1(6) . . . . ?
N2 S2 C8 C13 -2.0(5) . . . . ?
N2 S2 C8 C9 179.6(7) . . . . ?
N2 C14 C13 C12 -179.6(7) . . . . ?
N2 C14 C13 C8 -1.5(9) . . . . ?
N7 N6 C34 C35 -0.4(8) . . . . ?
N7 C40 C39 C38 178.5(7) . . . . ?
N7 C40 C35 C34 -0.2(8) . . . . ?
N7 C40 C35 C36 -177.4(6) . . . . ?
N1 S1 C1 C6 -5.5(6) . . . . ?
N1 S1 C1 C2 177.4(7) . . . . ?
C17 C18 C19 N3 -0.1(10) . . . . ?
C17 C18 C19 C20 178.8(7) . . . . ?
C17 C16 C15 N3 -0.6(11) . . . . ?
C32 C31 C30 C29 1.0(10) . . . . ?
C18 C17 C16 C15 2.0(10) . . . . ?
C5 C6 C1 S1 -177.6(6) . . . . ?
C5 C6 C1 C2 -0.3(11) . . . . ?
C5 C6 C7 O3 1.4(12) . . . . ?
C5 C6 C7 N1 -178.5(7) . . . . ?
C5 C4 C3 C2 4.1(13) . . . . ?
C21 C20 C19 N3 177.6(7) . . . . ?
C21 C20 C19 C18 -1.4(12) . . . . ?
C21 C22 C27 C28 0.7(10) . . . . ?
C21 C22 C23 S3 -173.7(6) . . . . ?
C21 C22 C23 C24 17.6(11) . . . . ?
C21 C22 C23 S4 -155.0(6) . . . . ?
C20 N4 C28 C27 -1.4(10) . . . . ?
C20 N4 C28 C29 177.3(6) . . . . ?
C20 C21 C22 C27 -1.9(11) . . . . ?
C20 C21 C22 C23 177.0(7) . . . . ?
C33 N5 C29 C28 -177.2(6) . . . . ?
C33 N5 C29 C30 3.5(10) . . . . ?
C33 C32 C31 C30 1.3(10) . . . . ?
C31 C32 C33 N5 -1.4(11) . . . . ?
C31 C30 C29 N5 -3.6(10) . . . . ?
C31 C30 C29 C28 177.2(6) . . . . ?
C22 C21 C20 N4 1.5(11) . . . . ?
C22 C21 C20 C19 -176.6(7) . . . . ?
C22 C27 C28 N4 0.9(11) . . . . ?
C22 C27 C28 C29 -177.5(6) . . . . ?
C22 C23 S4 C26 -170.6(8) . . . . ?
C14 C13 C12 C11 178.1(7) . . . . ?
C14 C13 C8 S2 2.2(7) . . . . ?
C14 C13 C8 C9 -179.3(7) . . . . ?
C27 C22 C23 S3 5.1(10) . . . . ?
C27 C22 C23 C24 -163.6(7) . . . . ?
C27 C22 C23 S4 23.8(10) . . . . ?
C27 C28 C29 N5 178.3(7) . . . . ?
C27 C28 C29 C30 -2.4(11) . . . . ?
C16 C17 C18 C19 -1.6(10) . . . . ?
C28 N4 C20 C21 0.1(10) . . . . ?
C28 N4 C20 C19 178.5(6) . . . . ?
C40 C39 C38 C37 2.8(11) . . . . ?
C40 C35 C36 C37 -3.8(11) . . . . ?
C19 N3 C15 C16 -1.2(10) . . . . ?
C6 C5 C4 C3 -6.0(12) . . . . ?
C6 C1 C2 C3 -1.6(12) . . . . ?
C34 N6 N7 C40 0.3(7) . . . . ?
C34 C35 C36 C37 180.0(8) . . . . ?
C1 S1 N1 Ru1 174.6(4) . . . . ?
C1 S1 N1 C7 5.5(5) . . . . ?
C1 C6 C7 O3 179.6(7) . . . . ?
C1 C6 C7 N1 -0.3(8) . . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C15 N3 C19 C18 1.5(10) . . . . ?
C15 N3 C19 C20 -177.5(6) . . . . ?
C39 C40 C35 C34 -178.0(6) . . . . ?
C39 C40 C35 C36 4.7(11) . . . . ?
C4 C5 C6 C1 4.0(11) . . . . ?
C4 C5 C6 C7 -177.8(7) . . . . ?
C13 C12 C11 C10 1.7(12) . . . . ?
C7 C6 C1 S1 4.0(7) . . . . ?
C7 C6 C1 C2 -178.8(7) . . . . ?
C29 N5 C33 C32 -1.0(10) . . . . ?
C12 C13 C8 S2 -179.5(5) . . . . ?
C12 C13 C8 C9 -1.0(11) . . . . ?
C12 C11 C10 C9 -2.8(12) . . . . ?
C35 C40 C39 C38 -4.1(11) . . . . ?
C38 C37 C36 C35 2.5(11) . . . . ?
C36 C37 C38 C39 -2.2(12) . . . . ?
C8 S2 N2 Ru1 171.4(4) . . . . ?
C8 S2 N2 C14 1.1(5) . . . . ?
C8 C13 C12 C11 0.1(10) . . . . ?
C8 C9 C10 C11 1.9(12) . . . . ?
C10 C9 C8 S2 178.2(6) . . . . ?
C10 C9 C8 C13 -0.1(11) . . . . ?
C24 C25 C26 S4 33.3(14) . . . . ?
C24 C25 C41 S3 -14.6(11) . . . . ?
C24 C23 S4 C26 15.7(8) . . . . ?
C25 C24 C23 C22 -175.3(7) . . . . ?
C25 C24 C23 S3 15.1(7) . . . . ?
C25 C24 C23 S4 -2.1(7) . . . . ?
C25 C26 S4 C23 -28.3(12) . . . . ?
C23 C22 C27 C28 -178.2(7) . . . . ?
C23 S3 C41 C25 19.9(8) . . . . ?
C23 C24 C25 C26 -20.9(12) . . . . ?
C23 C24 C25 C41 -0.5(9) . . . . ?
C41 S3 C23 C22 169.6(7) . . . . ?
C41 S3 C23 C24 -19.9(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.027 -0.527 636.9 195.7 ?
