#------------------------------------------------------------------------------
#$Date: 2022-11-24 01:56:01 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711837.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_7711837
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         'C35.931 H24.908 N7 O6.977 Ru S2'
_chemical_formula_sum            'C35.93 H24.91 N7 O6.97 Ru S2'
_chemical_formula_weight         831.49
_chemical_name_systematic        Ru-ftpy-sac-pz
_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     iterative
_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                105.076(2)
_cell_angle_beta                 114.080(2)
_cell_angle_gamma                92.307(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7775(8)
_cell_length_b                   13.4849(9)
_cell_length_c                   14.2982(9)
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.60
_cell_volume                     1974.1(2)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30386
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.993
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0877 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8966. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'metallic brownish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             843
_exptl_crystal_preparation       'Synthesis at ambient conditions'
_exptl_crystal_recrystallization_method 'Diffusion in Diethyl Ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0671
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             9791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02203f2.cif
_cod_data_source_block           23octc_0m
_cod_database_code               7711837
_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   0.906
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6B) = Uanis(N6A)
Uanis(N6A) = Uanis(N6B)
3. Rigid body (RIGU) restrains
 C36B, C35B, C34B, N7B, N6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35A, C36A, C34A, N7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C34A)=Sof(H34A)=Sof(N7A)=Sof(H7A)=
 Sof(N6B)=1-FVAR(1)
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(N7B)=Sof(H7B)=
 Sof(N6A)=FVAR(1)
 Sof(H32)=Sof(O7)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C11(H11), C21(H21), C15(H15), C12(H12), C17(H17),
 C33(H33), C10(H10), C18(H18), C32(H32), C9(H9), C30(H30), C5(H5), C3(H3),
 C4(H4), C2(H2), C36B(H36B), C35B(H35B), C34B(H34B), N7B(H7B), C35A(H35A),
 C36A(H36A), C34A(H34A), N7A(H7A), C26(H26), C25(H25), C24(H24)
5.b Fitted pentagon refined as free rotating group:
 C36B(C35B,C34B,N7B,N6A)
;
_olex2_submission_original_sample_id Ru-ftpy-sac-pz
_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 0.63590(4) 0.75351(3) 0.35452(3) 0.01835(12) Uani 1 1 d . . . . .
S2 S 0.81538(11) 0.69293(10) 0.56991(9) 0.0222(3) Uani 1 1 d . . . . .
S1 S 0.39088(15) 0.73834(14) 0.12639(11) 0.0433(4) Uani 1 1 d . . . . .
O6 O 0.9316(3) 0.7042(3) 0.3690(3) 0.0264(8) Uani 1 1 d . . . . .
O4 O 0.7211(3) 0.6086(3) 0.5503(3) 0.0287(8) Uani 1 1 d . . . . .
O5 O 0.8235(3) 0.7906(3) 0.6444(3) 0.0318(8) Uani 1 1 d . . . . .
N3 N 0.5490(4) 0.7499(3) 0.4550(3) 0.0194(8) Uani 1 1 d . . . . .
N5 N 0.6840(4) 0.7032(3) 0.2280(3) 0.0207(8) Uani 1 1 d . . . . .
N4 N 0.5539(4) 0.6091(3) 0.2969(3) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.4417(4) 0.9322(3) 0.3785(3) 0.0477(11) Uani 1 1 d . . . . .
N2 N 0.8040(3) 0.7101(3) 0.4573(3) 0.0187(8) Uani 1 1 d . . . . .
N1 N 0.4712(4) 0.8024(3) 0.2546(3) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.3523(4) 0.6295(3) 0.1104(3) 0.0565(13) Uani 1 1 d . . . . .
C22 C 0.4444(4) 0.4031(3) 0.2182(4) 0.0203(10) Uani 1 1 d . . . . .
C19 C 0.4778(4) 0.6559(4) 0.4277(4) 0.0217(10) Uani 1 1 d . . . . .
C16 C 0.4881(5) 0.8132(4) 0.5976(4) 0.0289(11) Uani 1 1 d . . . . .
H16 H 0.494112 0.867711 0.655636 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4829(4) 0.5733(3) 0.3396(4) 0.0175(9) Uani 1 1 d . . . . .
C27 C 0.5191(4) 0.4399(4) 0.1749(4) 0.0229(10) Uani 1 1 d . . . . .
H27 H 0.532886 0.395056 0.120429 0.027 Uiso 1 1 calc R U . . .
C11 C 1.1810(5) 0.5819(4) 0.6213(4) 0.0279(11) Uani 1 1 d . . . . .
H11 H 1.254905 0.556541 0.626522 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4265(4) 0.4710(4) 0.3015(4) 0.0217(10) Uani 1 1 d . . . . .
H21 H 0.377123 0.447252 0.330612 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5529(5) 0.8268(4) 0.5370(4) 0.0250(11) Uani 1 1 d . . . . .
H15 H 0.599992 0.891545 0.554800 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9624(4) 0.6518(4) 0.6066(4) 0.0209(10) Uani 1 1 d . . . . .
C28 C 0.5718(4) 0.5441(4) 0.2151(4) 0.0223(10) Uani 1 1 d . . . . .
C12 C 1.1135(4) 0.6177(4) 0.5347(4) 0.0232(10) Uani 1 1 d . . . . .
H12 H 1.141832 0.618150 0.482892 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4158(4) 0.7187(4) 0.5701(4) 0.0256(11) Uani 1 1 d . . . . .
H17 H 0.370726 0.708666 0.608174 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7483(5) 0.7581(4) 0.1941(4) 0.0259(11) Uani 1 1 d . . . . .
H33 H 0.773511 0.829420 0.228068 0.031 Uiso 1 1 calc R U . . .
C10 C 1.1406(5) 0.5830(4) 0.7000(4) 0.0305(12) Uani 1 1 d . . . . .
H10 H 1.189361 0.560509 0.757979 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4058(5) 0.8748(4) 0.2875(4) 0.0272(11) Uani 1 1 d . . . . .
C13 C 1.0023(4) 0.6527(4) 0.5289(4) 0.0210(10) Uani 1 1 d . . . . .
C18 C 0.4113(4) 0.6382(4) 0.4843(4) 0.0231(10) Uani 1 1 d . . . . .
H18 H 0.364125 0.573048 0.464970 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9110(4) 0.6917(4) 0.4433(4) 0.0218(10) Uani 1 1 d . . . . .
C29 C 0.6462(4) 0.5985(4) 0.1767(4) 0.0206(10) Uani 1 1 d . . . . .
C31 C 0.7411(5) 0.6065(4) 0.0602(4) 0.0307(12) Uani 1 1 d . . . . .
C6 C 0.2829(5) 0.8757(4) 0.1996(5) 0.0319(12) Uani 1 1 d . . . . .
C32 C 0.7786(5) 0.7130(4) 0.1106(4) 0.0317(12) Uani 1 1 d . . . . .
H32 H 0.823085 0.753048 0.088619 0.038 Uiso 0.977(9) 1 calc R U P A 1
C9 C 1.0297(5) 0.6168(4) 0.6943(4) 0.0305(12) Uani 1 1 d . . . . .
H9 H 1.001267 0.616323 0.746076 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6744(5) 0.5503(4) 0.0923(4) 0.0245(10) Uani 1 1 d . . . . .
H30 H 0.647426 0.479161 0.057814 0.029 Uiso 1 1 calc R U . . .
O1 O 0.4524(5) 0.7582(6) 0.0664(4) 0.084(2) Uani 1 1 d . . . . .
C1 C 0.2604(5) 0.8036(5) 0.1042(5) 0.0387(14) Uani 1 1 d . . . . .
C5 C 0.1886(6) 0.9320(5) 0.2047(6) 0.0444(15) Uani 1 1 d . . . . .
H5 H 0.200033 0.979639 0.269269 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0603(6) 0.8477(6) 0.0205(7) 0.066(2) Uani 1 1 d . . . . .
H3 H -0.015075 0.839101 -0.040178 0.080 Uiso 1 1 calc R U . . .
C4 C 0.0782(6) 0.9170(5) 0.1138(6) 0.0521(18) Uani 1 1 d . . . . .
H4 H 0.015137 0.955212 0.116821 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1515(6) 0.7887(6) 0.0122(6) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.139350 0.741204 -0.052590 0.075 Uiso 1 1 calc R U . . .
C36B C 0.8660(7) 0.9396(5) 0.4569(8) 0.036(2) Uani 0.535(7) 1 d G . P B 1
H36B H 0.921417 0.897405 0.443180 0.043 Uiso 0.535(7) 1 calc R U P B 1
C35B C 0.8958(6) 1.0483(6) 0.5112(6) 0.035(3) Uani 0.535(7) 1 d G . P B 1
H35B H 0.974234 1.089676 0.539266 0.043 Uiso 0.535(7) 1 calc R U P B 1
C34B C 0.7850(7) 1.0826(4) 0.5150(6) 0.035(2) Uani 0.535(7) 1 d G . P B 1
H34B H 0.777986 1.150379 0.546092 0.042 Uiso 0.535(7) 1 calc R U P B 1
N7B N 0.6866(6) 0.9951(5) 0.4631(6) 0.0280(19) Uani 0.535(7) 1 d G . P B 1
H7B H 0.610107 0.995586 0.454895 0.034 Uiso 0.535(7) 1 calc R U P B 1
N6A N 0.7367(7) 0.9068(4) 0.4272(8) 0.0234(11) Uani 0.535(7) 1 d G . P B 1
C35A C 0.7933(13) 1.0733(10) 0.4448(14) 0.050(3) Uani 0.465(7) 1 d . . P B 2
H35A H 0.803286 1.136471 0.431972 0.060 Uiso 0.465(7) 1 calc R U P B 2
C36A C 0.7185(10) 0.9818(9) 0.3701(11) 0.037(3) Uani 0.465(7) 1 d . . P B 2
H36A H 0.669113 0.972523 0.297546 0.045 Uiso 0.465(7) 1 calc R U P B 2
C34A C 0.8489(13) 1.0541(10) 0.5394(13) 0.043(3) Uani 0.465(7) 1 d . . P B 2
H34A H 0.904147 1.101585 0.604722 0.051 Uiso 0.465(7) 1 calc R U P B 2
N7A N 0.8084(9) 0.9507(8) 0.5213(8) 0.038(3) Uani 0.465(7) 1 d . . P B 2
H7A H 0.831013 0.918126 0.568653 0.045 Uiso 0.465(7) 1 calc R U P B 2
N6B N 0.7288(11) 0.9101(8) 0.4185(12) 0.0234(11) Uani 0.465(7) 1 d . . P B 2
C23 C 0.3855(5) 0.2946(4) 0.1766(4) 0.0247(10) Uani 1 1 d . . . . .
O7 O 0.3048(4) 0.2664(3) 0.2155(3) 0.0339(11) Uani 0.977(9) 1 d . . P A 1
C26 C 0.2631(6) 0.1623(4) 0.1687(5) 0.0379(15) Uani 0.977(9) 1 d . . P A 1
H26 H 0.207689 0.123049 0.181778 0.045 Uiso 0.977(9) 1 calc R U P A 1
C25 C 0.3122(7) 0.1260(4) 0.1031(5) 0.0457(18) Uani 0.977(9) 1 d . . P A 1
H25 H 0.295600 0.057146 0.060424 0.055 Uiso 0.977(9) 1 calc R U P A 1
C24 C 0.3993(6) 0.2113(4) 0.1064(5) 0.0397(16) Uani 0.977(9) 1 d . . P A 1
H24 H 0.449792 0.208567 0.070259 0.048 Uiso 0.977(9) 1 calc R U P A 1
H31 H 0.765(5) 0.576(4) 0.009(4) 0.033(15) Uiso 1 1 d . . . . .
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 N2 92.80(14) . . ?
N3 Ru1 N1 87.39(15) . . ?
N3 Ru1 N6A 99.9(3) . . ?
N3 Ru1 N6B 101.2(4) . . ?
N5 Ru1 N3 159.07(16) . . ?
N5 Ru1 N2 89.57(14) . . ?
N5 Ru1 N1 90.96(15) . . ?
N5 Ru1 N6A 101.0(3) . . ?
N5 Ru1 N6B 99.7(4) . . ?
N4 Ru1 N3 79.21(15) . . ?
N4 Ru1 N5 80.00(16) . . ?
N4 Ru1 N2 89.82(15) . . ?
N4 Ru1 N1 92.19(15) . . ?
N4 Ru1 N6A 175.3(3) . . ?
N4 Ru1 N6B 178.9(4) . . ?
N1 Ru1 N2 177.98(15) . . ?
N6A Ru1 N2 85.6(3) . . ?
N6A Ru1 N1 92.4(3) . . ?
N6B Ru1 N2 89.1(4) . . ?
N6B Ru1 N1 88.9(4) . . ?
O4 S2 N2 111.4(2) . . ?
O4 S2 C8 109.3(2) . . ?
O5 S2 O4 116.9(2) . . ?
O5 S2 N2 110.1(2) . . ?
O5 S2 C8 110.9(2) . . ?
N2 S2 C8 96.5(2) . . ?
N1 S1 C1 96.6(3) . . ?
O2 S1 N1 111.3(2) . . ?
O2 S1 C1 109.9(3) . . ?
O1 S1 N1 111.5(3) . . ?
O1 S1 O2 115.8(4) . . ?
O1 S1 C1 110.1(3) . . ?
C19 N3 Ru1 112.9(3) . . ?
C15 N3 Ru1 128.3(3) . . ?
C15 N3 C19 118.8(4) . . ?
C33 N5 Ru1 128.9(3) . . ?
C33 N5 C29 118.2(4) . . ?
C29 N5 Ru1 112.8(3) . . ?
C20 N4 Ru1 120.2(3) . . ?
C20 N4 C28 120.9(4) . . ?
C28 N4 Ru1 118.9(3) . . ?
S2 N2 Ru1 119.8(2) . . ?
C14 N2 Ru1 129.3(3) . . ?
C14 N2 S2 111.0(3) . . ?
S1 N1 Ru1 121.5(2) . . ?
C7 N1 Ru1 127.1(3) . . ?
C7 N1 S1 110.5(3) . . ?
C27 C22 C23 120.2(4) . . ?
C21 C22 C27 120.1(4) . . ?
C21 C22 C23 119.8(4) . . ?
N3 C19 C20 115.7(4) . . ?
N3 C19 C18 121.7(4) . . ?
C18 C19 C20 122.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.3(5) . . ?
N4 C20 C19 111.8(4) . . ?
N4 C20 C21 121.1(4) . . ?
C21 C20 C19 127.1(4) . . ?
C22 C27 H27 120.7 . . ?
C28 C27 C22 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.6 . . ?
N3 C15 C16 122.1(5) . . ?
N3 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C13 C8 S2 108.3(3) . . ?
C13 C8 C9 122.7(4) . . ?
C9 C8 S2 128.8(4) . . ?
N4 C28 C27 120.5(4) . . ?
N4 C28 C29 112.6(4) . . ?
C27 C28 C29 126.8(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.3(5) . . ?
C13 C12 H12 121.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
N5 C33 H33 118.7 . . ?
N5 C33 C32 122.6(5) . . ?
C32 C33 H33 118.7 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
O3 C7 N1 124.8(5) . . ?
O3 C7 C6 122.2(5) . . ?
N1 C7 C6 113.0(5) . . ?
C8 C13 C12 120.5(4) . . ?
C8 C13 C14 111.5(4) . . ?
C12 C13 C14 128.0(4) . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O6 C14 N2 125.2(4) . . ?
O6 C14 C13 122.3(4) . . ?
N2 C14 C13 112.5(4) . . ?
N5 C29 C28 115.3(4) . . ?
N5 C29 C30 120.9(4) . . ?
C30 C29 C28 123.7(4) . . ?
C32 C31 H31 119(4) . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 122(4) . . ?
C1 C6 C7 112.4(5) . . ?
C1 C6 C5 118.4(5) . . ?
C5 C6 C7 128.9(6) . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.4(5) . . ?
C10 C9 H9 121.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C6 C1 S1 107.5(4) . . ?
C6 C1 C2 122.8(6) . . ?
C2 C1 S1 129.6(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.3 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.7(6) . . ?
C2 C3 H3 119.2 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.6 . . ?
C1 C2 C3 116.8(7) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C35B C36B H36B 126.0 . . ?
N6A C36B H36B 126.0 . . ?
N6A C36B C35B 108.0 . . ?
C36B C35B H35B 126.0 . . ?
C34B C35B C36B 108.0 . . ?
C34B C35B H35B 126.0 . . ?
C35B C34B H34B 126.0 . . ?
C35B C34B N7B 108.0 . . ?
N7B C34B H34B 126.0 . . ?
C34B N7B H7B 126.0 . . ?
N6A N7B C34B 108.0 . . ?
N6A N7B H7B 126.0 . . ?
C36B N6A Ru1 127.4(4) . . ?
N7B N6A Ru1 124.4(4) . . ?
N7B N6A C36B 108.0 . . ?
C36A C35A H35A 126.4 . . ?
C34A C35A H35A 126.4 . . ?
C34A C35A C36A 107.2(13) . . ?
C35A C36A H36A 125.7 . . ?
N6B C36A C35A 108.5(13) . . ?
N6B C36A H36A 125.7 . . ?
C35A C34A H34A 126.6 . . ?
C35A C34A N7A 106.8(12) . . ?
N7A C34A H34A 126.6 . . ?
C34A N7A H7A 125.8 . . ?
N6B N7A C34A 108.4(12) . . ?
N6B N7A H7A 125.8 . . ?
C36A N6B Ru1 129.0(11) . . ?
C36A N6B N7A 109.1(10) . . ?
N7A N6B Ru1 121.9(10) . . ?
O7 C23 C22 117.0(4) . . ?
C24 C23 C22 131.3(5) . . ?
C24 C23 O7 111.7(5) . . ?
C26 O7 C23 107.4(4) . . ?
O7 C26 H26 125.1 . . ?
C25 C26 O7 109.8(6) . . ?
C25 C26 H26 125.1 . . ?
C26 C25 H25 125.2 . . ?
C26 C25 C24 109.5(5) . . ?
C24 C25 H25 125.2 . . ?
C23 C24 C25 101.5(5) . . ?
C23 C24 H24 129.3 . . ?
C25 C24 H24 129.3 . . ?
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 2.084(4) . ?
Ru1 N5 2.069(4) . ?
Ru1 N4 1.942(4) . ?
Ru1 N2 2.141(4) . ?
Ru1 N1 2.138(4) . ?
Ru1 N6A 2.107(5) . ?
Ru1 N6B 2.117(10) . ?
S2 O4 1.443(4) . ?
S2 O5 1.434(4) . ?
S2 N2 1.639(4) . ?
S2 C8 1.751(5) . ?
S1 N1 1.643(4) . ?
S1 O2 1.449(5) . ?
S1 O1 1.394(5) . ?
S1 C1 1.758(6) . ?
O6 C14 1.230(6) . ?
N3 C19 1.361(6) . ?
N3 C15 1.331(6) . ?
N5 C33 1.342(6) . ?
N5 C29 1.369(6) . ?
N4 C20 1.358(6) . ?
N4 C28 1.365(6) . ?
O3 C7 1.213(6) . ?
N2 C14 1.377(6) . ?
N1 C7 1.372(6) . ?
C22 C27 1.404(7) . ?
C22 C21 1.399(6) . ?
C22 C23 1.450(6) . ?
C19 C20 1.473(6) . ?
C19 C18 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.406(7) . ?
C16 C17 1.372(7) . ?
C20 C21 1.371(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(7) . ?
C11 C10 1.386(7) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C8 C13 1.374(6) . ?
C8 C9 1.397(7) . ?
C28 C29 1.469(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(7) . ?
C7 C6 1.483(7) . ?
C13 C14 1.496(6) . ?
C18 H18 0.9300 . ?
C29 C30 1.388(6) . ?
C31 C32 1.388(8) . ?
C31 C30 1.353(7) . ?
C31 H31 0.89(6) . ?
C6 C1 1.368(8) . ?
C6 C5 1.386(7) . ?
C32 H32 0.9300 . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C1 C2 1.371(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.343(10) . ?
C3 C2 1.387(10) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C36B H36B 0.9300 . ?
C36B C35B 1.4200 . ?
C36B N6A 1.4200 . ?
C35B H35B 0.9300 . ?
C35B C34B 1.4200 . ?
C34B H34B 0.9300 . ?
C34B N7B 1.4200 . ?
N7B H7B 0.8600 . ?
N7B N6A 1.4200 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.377(18) . ?
C35A C34A 1.34(2) . ?
C36A H36A 0.9300 . ?
C36A N6B 1.312(19) . ?
C34A H34A 0.9300 . ?
C34A N7A 1.377(17) . ?
N7A H7A 0.8600 . ?
N7A N6B 1.325(17) . ?
C23 O7 1.368(6) . ?
C23 C24 1.363(7) . ?
O7 C26 1.358(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.297(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.488(9) . ?
C24 H24 0.9300 . ?
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
N7B H7B O3 0.86 1.86 2.631(7) 148.0 . 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 N3 C19 C20 4.5(5) . . . . ?
Ru1 N3 C19 C18 -179.4(4) . . . . ?
Ru1 N3 C15 C16 179.4(4) . . . . ?
Ru1 N5 C33 C32 177.1(4) . . . . ?
Ru1 N5 C29 C28 4.4(5) . . . . ?
Ru1 N5 C29 C30 -177.6(3) . . . . ?
Ru1 N4 C20 C19 0.9(5) . . . . ?
Ru1 N4 C20 C21 -178.6(3) . . . . ?
Ru1 N4 C28 C27 177.4(3) . . . . ?
Ru1 N4 C28 C29 -4.4(5) . . . . ?
Ru1 N2 C14 O6 5.1(7) . . . . ?
Ru1 N2 C14 C13 -174.2(3) . . . . ?
Ru1 N1 C7 O3 10.2(8) . . . . ?
Ru1 N1 C7 C6 -169.0(3) . . . . ?
S2 N2 C14 O6 -175.8(4) . . . . ?
S2 N2 C14 C13 4.9(5) . . . . ?
S2 C8 C13 C12 -176.3(4) . . . . ?
S2 C8 C13 C14 2.3(5) . . . . ?
S2 C8 C9 C10 176.1(4) . . . . ?
S1 N1 C7 O3 179.0(5) . . . . ?
S1 N1 C7 C6 -0.2(5) . . . . ?
S1 C1 C2 C3 175.8(6) . . . . ?
O4 S2 N2 Ru1 62.4(3) . . . . ?
O4 S2 N2 C14 -116.8(3) . . . . ?
O4 S2 C8 C13 115.8(3) . . . . ?
O4 S2 C8 C9 -60.4(5) . . . . ?
O5 S2 N2 Ru1 -68.9(3) . . . . ?
O5 S2 N2 C14 111.9(3) . . . . ?
O5 S2 C8 C13 -114.0(4) . . . . ?
O5 S2 C8 C9 69.8(5) . . . . ?
N3 C19 C20 N4 -3.6(6) . . . . ?
N3 C19 C20 C21 175.8(4) . . . . ?
N3 C19 C18 C17 0.9(7) . . . . ?
N5 C33 C32 C31 -0.2(8) . . . . ?
N5 C29 C30 C31 0.6(7) . . . . ?
N4 C20 C21 C22 0.8(7) . . . . ?
N4 C28 C29 N5 -0.3(6) . . . . ?
N4 C28 C29 C30 -178.2(4) . . . . ?
O3 C7 C6 C1 -178.9(5) . . . . ?
O3 C7 C6 C5 -4.6(9) . . . . ?
N2 S2 C8 C13 0.4(4) . . . . ?
N2 S2 C8 C9 -175.8(5) . . . . ?
N1 S1 C1 C6 0.1(5) . . . . ?
N1 S1 C1 C2 -178.6(7) . . . . ?
N1 C7 C6 C1 0.3(7) . . . . ?
N1 C7 C6 C5 174.6(5) . . . . ?
O2 S1 N1 Ru1 55.3(3) . . . . ?
O2 S1 N1 C7 -114.2(4) . . . . ?
O2 S1 C1 C6 115.6(4) . . . . ?
O2 S1 C1 C2 -63.1(7) . . . . ?
C22 C27 C28 N4 1.6(7) . . . . ?
C22 C27 C28 C29 -176.3(4) . . . . ?
C22 C23 O7 C26 -178.4(4) . . . . ?
C22 C23 C24 C25 179.0(5) . . . . ?
C19 N3 C15 C16 1.4(7) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C20 N4 C28 C27 -0.9(7) . . . . ?
C20 N4 C28 C29 177.3(4) . . . . ?
C20 C19 C18 C17 176.8(4) . . . . ?
C27 C22 C21 C20 0.0(7) . . . . ?
C27 C22 C23 O7 -174.1(4) . . . . ?
C27 C22 C23 C24 8.9(8) . . . . ?
C27 C28 C29 N5 177.8(4) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C11 C12 C13 C14 -178.0(4) . . . . ?
C11 C10 C9 C8 -1.4(8) . . . . ?
C21 C22 C27 C28 -1.2(7) . . . . ?
C21 C22 C23 O7 5.8(7) . . . . ?
C21 C22 C23 C24 -171.2(5) . . . . ?
C15 N3 C19 C20 -177.2(4) . . . . ?
C15 N3 C19 C18 -1.0(7) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C8 S2 N2 Ru1 176.1(2) . . . . ?
C8 S2 N2 C14 -3.1(4) . . . . ?
C8 C13 C14 O6 176.0(4) . . . . ?
C8 C13 C14 N2 -4.7(6) . . . . ?
C28 N4 C20 C19 179.2(4) . . . . ?
C28 N4 C20 C21 -0.3(7) . . . . ?
C28 C29 C30 C31 178.4(5) . . . . ?
C12 C11 C10 C9 2.0(8) . . . . ?
C12 C13 C14 O6 -5.6(8) . . . . ?
C12 C13 C14 N2 173.8(4) . . . . ?
C17 C16 C15 N3 -1.6(8) . . . . ?
C33 N5 C29 C28 -177.6(4) . . . . ?
C33 N5 C29 C30 0.4(6) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C7 C6 C1 S1 -0.2(6) . . . . ?
C7 C6 C1 C2 178.6(6) . . . . ?
C7 C6 C5 C4 -176.5(5) . . . . ?
C13 C8 C9 C10 0.4(8) . . . . ?
C18 C19 C20 N4 -179.7(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C29 N5 C33 C32 -0.6(7) . . . . ?
C6 C1 C2 C3 -2.7(11) . . . . ?
C6 C5 C4 C3 0.6(10) . . . . ?
C32 C31 C30 C29 -1.4(8) . . . . ?
C9 C8 C13 C12 0.2(7) . . . . ?
C9 C8 C13 C14 178.7(5) . . . . ?
C30 C31 C32 C33 1.2(8) . . . . ?
O1 S1 N1 Ru1 -75.7(4) . . . . ?
O1 S1 N1 C7 114.8(4) . . . . ?
O1 S1 C1 C6 -115.7(5) . . . . ?
O1 S1 C1 C2 65.6(8) . . . . ?
C1 S1 N1 Ru1 169.6(3) . . . . ?
C1 S1 N1 C7 0.1(4) . . . . ?
C1 C6 C5 C4 -2.5(9) . . . . ?
C5 C6 C1 S1 -175.2(4) . . . . ?
C5 C6 C1 C2 3.6(10) . . . . ?
C4 C3 C2 C1 0.7(12) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C36B C35B C34B N7B 0.0 . . . . ?
C35B C36B N6A Ru1 -175.2(9) . . . . ?
C35B C36B N6A N7B 0.0 . . . . ?
C35B C34B N7B N6A 0.0 . . . . ?
C34B N7B N6A Ru1 175.4(8) . . . . ?
C34B N7B N6A C36B 0.0 . . . . ?
N6A C36B C35B C34B 0.0 . . . . ?
C35A C36A N6B Ru1 177.6(9) . . . . ?
C35A C36A N6B N7A -0.8(15) . . . . ?
C35A C34A N7A N6B -1.1(15) . . . . ?
C36A C35A C34A N7A 0.6(16) . . . . ?
C34A C35A C36A N6B 0.1(16) . . . . ?
C34A N7A N6B Ru1 -177.4(8) . . . . ?
C34A N7A N6B C36A 1.2(14) . . . . ?
C23 C22 C27 C28 178.7(4) . . . . ?
C23 C22 C21 C20 -179.9(4) . . . . ?
C23 O7 C26 C25 -0.7(6) . . . . ?
O7 C23 C24 C25 1.9(6) . . . . ?
O7 C26 C25 C24 1.9(7) . . . . ?
C26 C25 C24 C23 -2.3(7) . . . . ?
C24 C23 O7 C26 -0.9(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 -0.500 0.000 0.000 237.2 49.0 ?
2 0.000 0.500 1.000 213.6 162.2 ?
