#------------------------------------------------------------------------------
#$Date: 2022-05-05 02:02:30 +0300 (Thu, 05 May 2022) $
#$Revision: 274902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710196.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_7710196
loop_
_publ_author_name
'Dey, Sanchaita'
'Hazari, Arijit Singha'
'Mobin, Shaikh M.'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Diruthenium and triruthenium compounds of potential redox active
 non-chelated 1-N,1-N-benzothiadiazole bridge
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00533F
_journal_year                    2022
_chemical_formula_moiety         'C30 H38 N4 O8 Ru2 S, Cl O4, 1[H2O], 1[H2O]'
_chemical_formula_sum            'C30 H42 Cl N4 O14 Ru2 S'
_chemical_formula_weight         952.335
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-04-27
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.04.21 svn.rca3783a0 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.487(10)
_cell_angle_beta                 104.937(9)
_cell_angle_gamma                90.671(11)
_cell_formula_units_Z            2
_cell_length_a                   12.479(4)
_cell_length_b                   12.682(4)
_cell_length_c                   12.995(3)
_cell_measurement_reflns_used    32813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.30
_cell_volume                     1979.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.9915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.9915
_diffrn_reflns_Laue_measured_fraction_max 0.9915
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            86977
_diffrn_reflns_point_group_measured_fraction_full 0.9915
_diffrn_reflns_point_group_measured_fraction_max 0.9915
_diffrn_reflns_theta_full        25.1425
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.8823.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             962.206
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.7094
_refine_diff_density_min         -0.3958
_refine_diff_density_rms         0.0784
_refine_ls_d_res_high            0.8364
_refine_ls_d_res_low             9.2900
_refine_ls_goodness_of_fit_ref   1.1047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.0948
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          -0.0017
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+2.7932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                6232
_reflns_number_total             7018
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt00533f2.cif
_cod_data_source_block           1clo4
_cod_database_code               7710196
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O9 = Cl2-O10 = Cl2-O11 = Cl2-O12
 1.5 with sigma of 0.02
 O11-O12 \\sim O11A-O12A
 with sigma of 0.04
 Cl2-O9 \\sim Cl2-O10 \\sim Cl2-O11 \\sim Cl2-O12
 with sigma of 0.02
 O10-O11 \\sim O10A-O11A
 with sigma of 0.04
 O9-O11 \\sim O9A-O11A
 with sigma of 0.04
 O9-O11 \\sim O10-O12 \\sim O9-O12 \\sim O10-O11 \\sim O9-O10 \\sim O11-O12
 with sigma of 0.04
 Cl2-O9 \\sim Cl2A-O9A
 with sigma of 0.02
 Cl2-O10 \\sim Cl2A-O10A
 with sigma of 0.02
 Cl2-O11 \\sim Cl2A-O11A
 with sigma of 0.02
 Cl2-O12 \\sim Cl2A-O12A
 with sigma of 0.02
 O9-O10 \\sim O9A-O10A
 with sigma of 0.04
 O9-O12 \\sim O9A-O12A
 with sigma of 0.04
 O10-O12 \\sim O10A-O12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl2, O9, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2A, O9A, O10A, O11A, O12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl2A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(Cl2)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C3(H3), C21(H21), C4(H4), C14(H14), C9(H9), C26(H26)
6.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C16(H16a,H16b,H16c), C24(H24a,H24b,H24c), C30(H30a,H30b,
 H30c), C18(H18a,H18b,H18c), C28(H28a,H28b,H28c), C23(H23a,H23b,H23c), C19(H19a,
 H19b,H19c), C7(H7a,H7b,H7c), C11(H11a,H11b,H11c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 166Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[H2O], 1[H2O] per Formula Unit 
which account for 40 electrons per unit cell.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ru1 Ru -0.82209(2) -0.764305(19) -0.379573(19) 0.03131(8) Uani 1.000000 . . .
Ru2 Ru -0.57844(2) -0.32463(2) -0.24225(2) 0.03631(9) Uani 1.000000 . . .
S1 S -0.67472(6) -0.55465(6) -0.32668(6) 0.03409(17) Uani 1.000000 . . .
O3 O -0.98240(17) -0.72361(17) -0.41123(18) 0.0383(5) Uani 1.000000 . . .
O4 O -0.79802(18) -0.70855(17) -0.51248(17) 0.0360(5) Uani 1.000000 . . .
O2 O -0.66065(18) -0.80625(18) -0.34418(17) 0.0403(5) Uani 1.000000 . . .
O6 O -0.59961(17) -0.35174(19) -0.40116(17) 0.0402(5) Uani 1.000000 . . .
O8 O -0.45488(18) -0.4268(2) -0.22780(18) 0.0431(5) Uani 1.000000 . . .
O1 O -0.8743(2) -0.90258(18) -0.46872(19) 0.0441(5) Uani 1.000000 . . .
O5 O -0.4647(2) -0.2073(2) -0.2312(2) 0.0480(6) Uani 1.000000 . . .
O7 O -0.5576(2) -0.2963(2) -0.08409(18) 0.0469(6) Uani 1.000000 . . .
N1 N -0.77997(19) -0.6227(2) -0.30429(19) 0.0307(5) Uani 1.000000 . . .
N2 N -0.6854(2) -0.4457(2) -0.25021(19) 0.0330(6) Uani 1.000000 . . .
N3 N -0.8370(2) -0.8221(2) -0.2417(2) 0.0408(6) Uani 1.000000 . . .
N4 N -0.7051(2) -0.2217(2) -0.2651(2) 0.0418(6) Uani 1.000000 . . .
C5 C -0.9524(3) -0.5152(3) -0.1323(2) 0.0388(7) Uani 1.000000 . . .
H5 H -1.0143(3) -0.5323(3) -0.1062(2) 0.0465(9) Uiso 1.000000 R . .
C2 C -0.7721(2) -0.4598(2) -0.2056(2) 0.0313(6) Uani 1.000000 . . .
C1 C -0.8267(2) -0.5608(2) -0.2364(2) 0.0311(6) Uani 1.000000 . . .
C6 C -0.9185(2) -0.5885(3) -0.1992(2) 0.0344(7) Uani 1.000000 . . .
H6 H -0.9557(2) -0.6556(3) -0.2197(2) 0.0412(8) Uiso 1.000000 R . .
C13 C -1.0271(3) -0.6685(3) -0.4883(3) 0.0405(8) Uani 1.000000 . . .
C3 C -0.8086(3) -0.3864(3) -0.1358(2) 0.0368(7) Uani 1.000000 . . .
H3 H -0.7721(3) -0.3191(3) -0.1136(2) 0.0442(8) Uiso 1.000000 R . .
C15 C -0.8728(3) -0.6601(3) -0.5777(3) 0.0410(8) Uani 1.000000 . . .
C22 C -0.5309(3) -0.3193(3) -0.4504(3) 0.0432(8) Uani 1.000000 . . .
C21 C -0.4396(3) -0.2500(3) -0.4046(3) 0.0514(9) Uani 1.000000 . . .
H21 H -0.3918(3) -0.2365(3) -0.4487(3) 0.0617(11) Uiso 1.000000 R . .
C4 C -0.8986(3) -0.4155(3) -0.1010(2) 0.0386(7) Uani 1.000000 . . .
H4 H -0.9253(3) -0.3670(3) -0.0547(2) 0.0464(9) Uiso 1.000000 R . .
C20 C -0.4112(3) -0.1990(3) -0.3026(3) 0.0485(9) Uani 1.000000 . . .
C10 C -0.6273(3) -0.8921(3) -0.3823(3) 0.0457(8) Uani 1.000000 . . .
C8 C -0.8088(3) -0.9693(3) -0.4969(3) 0.0493(9) Uani 1.000000 . . .
C29 C -0.7803(3) -0.1696(3) -0.2789(3) 0.0487(9) Uani 1.000000 . . .
C14 C -0.9778(3) -0.6386(3) -0.5663(3) 0.0469(8) Uani 1.000000 . . .
H14 H -1.0219(3) -0.5979(3) -0.6189(3) 0.0563(10) Uiso 1.000000 R . .
C25 C -0.4766(3) -0.3326(3) -0.0155(3) 0.0534(10) Uani 1.000000 . . .
C9 C -0.6951(3) -0.9684(3) -0.4554(3) 0.0517(9) Uani 1.000000 . . .
H9 H -0.6580(3) -1.0266(3) -0.4794(3) 0.0620(11) Uiso 1.000000 R . .
C12 C -1.1433(3) -0.6376(3) -0.4900(4) 0.0586(11) Uani 1.000000 . . .
H12a H -1.1951(4) -0.6965(9) -0.524(2) 0.0878(16) Uiso 1.000000 GR . .
H12b H -1.1486(7) -0.621(2) -0.4166(4) 0.0878(16) Uiso 1.000000 GR . .
H12c H -1.1619(9) -0.5756(15) -0.531(2) 0.0878(16) Uiso 1.000000 GR . .
C16 C -0.8375(4) -0.6263(4) -0.6724(3) 0.0601(11) Uani 1.000000 . . .
H16a H -0.7581(7) -0.607(2) -0.6510(6) 0.0902(16) Uiso 1.000000 GR . .
H16b H -0.851(2) -0.6847(9) -0.7286(10) 0.0902(16) Uiso 1.000000 GR . .
H16c H -0.8798(19) -0.5652(16) -0.6995(16) 0.0902(16) Uiso 1.000000 GR . .
C24 C -0.4729(4) -0.2990(4) 0.0985(3) 0.0764(14) Uani 1.000000 . . .
H24a H -0.4034(15) -0.259(3) 0.1321(9) 0.115(2) Uiso 1.000000 GR . .
H24b H -0.5359(18) -0.254(2) 0.1010(3) 0.115(2) Uiso 1.000000 GR . .
H24c H -0.477(3) -0.3618(5) 0.1369(8) 0.115(2) Uiso 1.000000 GR . .
C30 C -0.8781(4) -0.1062(3) -0.2971(5) 0.0742(13) Uani 1.000000 . . .
H30a H -0.9285(14) -0.1296(19) -0.3667(13) 0.111(2) Uiso 1.000000 GR . .
H30b H -0.9158(17) -0.114(2) -0.2406(17) 0.111(2) Uiso 1.000000 GR . .
H30c H -0.8562(5) -0.0316(5) -0.297(3) 0.111(2) Uiso 1.000000 GR . .
C18 C -0.8364(5) -0.8685(5) -0.0512(4) 0.0921(18) Uani 1.000000 . . .
H18a H -0.846(4) -0.9451(6) -0.0501(9) 0.138(3) Uiso 1.000000 GR . .
H18b H -0.7655(15) -0.844(3) -0.0017(7) 0.138(3) Uiso 1.000000 GR . .
H18c H -0.897(2) -0.833(3) -0.0294(14) 0.138(3) Uiso 1.000000 GR . .
C28 C -0.2972(4) -0.5171(5) -0.1453(4) 0.0746(14) Uani 1.000000 . . .
H28a H -0.3184(13) -0.5883(7) -0.132(3) 0.112(2) Uiso 1.000000 GR . .
H28b H -0.285(2) -0.519(2) -0.2170(10) 0.112(2) Uiso 1.000000 GR . .
H28c H -0.2286(8) -0.4928(16) -0.092(2) 0.112(2) Uiso 1.000000 GR . .
C17 C -0.8369(3) -0.8436(3) -0.1588(3) 0.0530(9) Uani 1.000000 . . .
C27 C -0.3881(3) -0.4428(3) -0.1377(3) 0.0507(9) Uani 1.000000 . . .
C23 C -0.5570(3) -0.3590(4) -0.5654(3) 0.0604(11) Uani 1.000000 . . .
H23a H -0.561(3) -0.4365(4) -0.5718(3) 0.0906(16) Uiso 1.000000 GR . .
H23b H -0.6283(13) -0.332(2) -0.6034(6) 0.0906(16) Uiso 1.000000 GR . .
H23c H -0.4985(14) -0.335(2) -0.5967(7) 0.0906(16) Uiso 1.000000 GR . .
C26 C -0.3960(3) -0.3987(4) -0.0384(3) 0.0624(11) Uani 1.000000 . . .
H26 H -0.3391(3) -0.4160(4) 0.0213(3) 0.0749(14) Uiso 1.000000 R . .
C19 C -0.3103(3) -0.1250(4) -0.2675(4) 0.0637(12) Uani 1.000000 . . .
H19a H -0.3308(7) -0.0575(10) -0.237(2) 0.0955(18) Uiso 1.000000 GR . .
H19b H -0.2528(10) -0.1568(12) -0.2136(19) 0.0955(18) Uiso 1.000000 GR . .
H19c H -0.2819(16) -0.113(2) -0.3293(6) 0.0955(18) Uiso 1.000000 GR . .
C7 C -0.8655(4) -1.0540(3) -0.5821(4) 0.0712(13) Uani 1.000000 . . .
H7a H -0.9323(16) -1.081(2) -0.5652(15) 0.107(2) Uiso 1.000000 GR . .
H7b H -0.886(3) -1.0240(8) -0.6515(6) 0.107(2) Uiso 1.000000 GR . .
H7c H -0.8148(11) -1.1119(13) -0.585(2) 0.107(2) Uiso 1.000000 GR . .
C11 C -0.5064(4) -0.9086(4) -0.3432(4) 0.0684(13) Uani 1.000000 . . .
H11a H -0.4654(4) -0.8415(7) -0.339(3) 0.1027(19) Uiso 1.000000 GR . .
H11b H -0.4906(5) -0.935(3) -0.2719(12) 0.1027(19) Uiso 1.000000 GR . .
H11c H -0.4833(6) -0.961(2) -0.3924(15) 0.1027(19) Uiso 1.000000 GR . .
Cl2 Cl -0.8374(4) -0.1573(3) 0.1077(4) 0.0882(12) Uani 0.677(9) D U 1
O9 O -0.7334(6) -0.1635(7) 0.1882(9) 0.161(4) Uani 0.677(9) D U 1
O10 O -0.9008(8) -0.2482(7) 0.1264(8) 0.104(3) Uani 0.677(9) D U 1
O11 O -0.8401(8) -0.1547(5) -0.0005(6) 0.139(3) Uani 0.677(9) D U 1
O12 O -0.8921(7) -0.0653(6) 0.1399(7) 0.111(3) Uani 0.677(9) D U 1
Cl2A Cl -0.8305(8) -0.1901(11) 0.1444(11) 0.113(3) Uani 0.323(9) D U 2
O9A O -0.841(2) -0.0743(17) 0.156(2) 0.149(7) Uani 0.323(9) D U 2
O10A O -0.793(2) -0.235(2) 0.2438(17) 0.188(8) Uani 0.323(9) D U 2
O11A O -0.7504(13) -0.2151(14) 0.0862(14) 0.135(6) Uani 0.323(9) D U 2
O12A O -0.9315(16) -0.2434(18) 0.0944(19) 0.111(6) Uani 0.323(9) D U 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O4 Ru1 O3 93.92(9) . . y
O2 Ru1 O3 178.64(9) . . y
O2 Ru1 O4 87.42(9) . . y
O1 Ru1 O3 87.74(9) . . y
O1 Ru1 O4 87.13(9) . . y
O1 Ru1 O2 92.52(9) . . y
N1 Ru1 O3 88.70(9) . . y
N1 Ru1 O4 88.93(9) . . y
N1 Ru1 O2 91.14(9) . . y
N1 Ru1 O1 174.49(10) . . y
N3 Ru1 O3 89.31(10) . . y
N3 Ru1 O4 176.72(10) . . y
N3 Ru1 O2 89.34(10) . . y
N3 Ru1 O1 93.53(11) . . y
N3 Ru1 N1 90.62(11) . . y
O8 Ru2 O6 86.00(9) . . y
O5 Ru2 O6 92.31(10) . . y
O5 Ru2 O8 87.87(10) . . y
O7 Ru2 O6 179.52(10) . . y
O7 Ru2 O8 94.36(10) . . y
O7 Ru2 O5 87.39(10) . . y
N2 Ru2 O6 88.36(10) . . y
N2 Ru2 O8 89.47(10) . . y
N2 Ru2 O5 177.21(10) . . y
N2 Ru2 O7 91.96(10) . . y
N4 Ru2 O6 91.10(10) . . y
N4 Ru2 O8 177.10(10) . . y
N4 Ru2 O5 92.10(11) . . y
N4 Ru2 O7 88.54(11) . . y
N4 Ru2 N2 90.59(11) . . y
N2 S1 N1 96.75(13) . . ?
C13 O3 Ru1 122.8(2) . . ?
C15 O4 Ru1 123.0(2) . . ?
C10 O2 Ru1 123.7(2) . . ?
C22 O6 Ru2 123.5(2) . . ?
C27 O8 Ru2 123.0(3) . . ?
C8 O1 Ru1 123.7(2) . . ?
C20 O5 Ru2 122.2(2) . . ?
C25 O7 Ru2 122.6(3) . . ?
S1 N1 Ru1 119.29(14) . . ?
C1 N1 Ru1 131.8(2) . . ?
C1 N1 S1 108.7(2) . . ?
S1 N2 Ru2 117.86(14) . . ?
C2 N2 Ru2 133.2(2) . . ?
C2 N2 S1 108.9(2) . . ?
C17 N3 Ru1 171.4(3) . . ?
C29 N4 Ru2 175.6(3) . . ?
C6 C5 H5 118.9(2) . . ?
C4 C5 H5 118.93(19) . . ?
C4 C5 C6 122.1(3) . . ?
C1 C2 N2 113.0(3) . . ?
C3 C2 N2 126.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C1 N1 112.6(3) . . ?
C6 C1 N1 126.6(3) . . ?
C6 C1 C2 120.7(3) . . ?
C1 C6 C5 117.5(3) . . ?
H6 C6 C5 121.2(2) . . ?
H6 C6 C1 121.24(18) . . ?
C14 C13 O3 125.6(3) . . ?
C12 C13 O3 113.8(3) . . ?
C12 C13 C14 120.6(3) . . ?
H3 C3 C2 121.19(18) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 H3 121.19(19) . . ?
C14 C15 O4 125.7(3) . . ?
C16 C15 O4 114.0(3) . . ?
C16 C15 C14 120.3(3) . . ?
C21 C22 O6 124.9(3) . . ?
C23 C22 O6 114.0(3) . . ?
C23 C22 C21 121.0(3) . . ?
H21 C21 C22 116.3(2) . . ?
C20 C21 C22 127.5(3) . . ?
C20 C21 H21 116.3(2) . . ?
C3 C4 C5 121.7(3) . . ?
H4 C4 C5 119.16(19) . . ?
H4 C4 C3 119.16(19) . . ?
C21 C20 O5 125.7(3) . . ?
C19 C20 O5 114.1(4) . . ?
C19 C20 C21 120.1(4) . . ?
C9 C10 O2 125.3(3) . . ?
C11 C10 O2 114.8(4) . . ?
C11 C10 C9 119.9(3) . . ?
C9 C8 O1 125.4(3) . . ?
C7 C8 O1 114.5(4) . . ?
C7 C8 C9 120.1(3) . . ?
C30 C29 N4 178.3(4) . . ?
C15 C14 C13 128.5(3) . . ?
H14 C14 C13 115.73(19) . . ?
H14 C14 C15 115.7(2) . . ?
C24 C25 O7 114.5(4) . . ?
C26 C25 O7 125.9(3) . . ?
C26 C25 C24 119.6(4) . . ?
C8 C9 C10 128.2(3) . . ?
H9 C9 C10 115.9(2) . . ?
H9 C9 C8 115.9(2) . . ?
H12a C12 C13 109.5 . . ?
H12b C12 C13 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C13 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H24a C24 C25 109.5 . . ?
H24b C24 C25 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C25 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C17 C18 H18a 109.5 . . ?
C17 C18 H18b 109.5 . . ?
C17 C18 H18c 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C27 C28 H28a 109.5 . . ?
C27 C28 H28b 109.5 . . ?
C27 C28 H28c 109.5 . . ?
C18 C17 N3 178.5(5) . . ?
C28 C27 O8 114.5(4) . . ?
C26 C27 O8 125.3(4) . . ?
C26 C27 C28 120.3(3) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C27 C26 C25 128.4(3) . . ?
H26 C26 C25 115.8(2) . . ?
H26 C26 C27 115.8(2) . . ?
H19a C19 C20 109.5 . . ?
H19b C19 C20 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C20 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H7a C7 C8 109.5 . . ?
H7b C7 C8 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 C8 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
O10 Cl2 O9 101.9(6) . . ?
O11 Cl2 O9 121.1(7) . . ?
O11 Cl2 O10 112.0(6) . . ?
O12 Cl2 O9 106.9(6) . . ?
O12 Cl2 O10 105.3(8) . . ?
O12 Cl2 O11 108.5(5) . . ?
O10A Cl2A O9A 113.1(14) . . ?
O11A Cl2A O9A 109.5(14) . . ?
O11A Cl2A O10A 106.1(15) . . ?
O12A Cl2A O9A 112.9(16) . . ?
O12A Cl2A O10A 104.8(17) . . ?
O12A Cl2A O11A 110.2(13) . . ?
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 2.018(2) . y
Ru1 O4 2.007(2) . y
Ru1 O2 2.034(2) . y
Ru1 O1 2.027(2) . y
Ru1 N1 1.974(3) . y
Ru1 N3 2.038(3) . y
Ru2 O6 2.014(2) . y
Ru2 O8 2.007(2) . y
Ru2 O5 2.015(2) . y
Ru2 O7 2.007(2) . y
Ru2 N2 2.002(3) . y
Ru2 N4 2.039(3) . y
S1 N1 1.662(3) . ?
S1 N2 1.665(3) . ?
O3 C13 1.278(4) . ?
O4 C15 1.286(4) . ?
O2 C10 1.280(4) . ?
O6 C22 1.277(4) . ?
O8 C27 1.282(4) . ?
O1 C8 1.281(4) . ?
O5 C20 1.285(5) . ?
O7 C25 1.280(5) . ?
N1 C1 1.379(4) . ?
N2 C2 1.368(4) . ?
N3 C17 1.132(5) . ?
N4 C29 1.138(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(5) . ?
C5 C4 1.405(5) . ?
C2 C1 1.423(4) . ?
C2 C3 1.410(4) . ?
C1 C6 1.404(4) . ?
C6 H6 0.9500 . ?
C13 C14 1.388(5) . ?
C13 C12 1.501(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(5) . ?
C15 C14 1.384(5) . ?
C15 C16 1.500(5) . ?
C22 C21 1.403(5) . ?
C22 C23 1.490(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.386(6) . ?
C4 H4 0.9500 . ?
C20 C19 1.512(5) . ?
C10 C9 1.406(6) . ?
C10 C11 1.486(5) . ?
C8 C9 1.381(6) . ?
C8 C7 1.508(6) . ?
C29 C30 1.449(6) . ?
C14 H14 0.9500 . ?
C25 C24 1.497(6) . ?
C25 C26 1.392(6) . ?
C9 H9 0.9500 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C18 C17 1.456(6) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C28 C27 1.501(6) . ?
C27 C26 1.393(6) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C26 H26 0.9500 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
Cl2 O9 1.449(7) . ?
Cl2 O10 1.461(9) . ?
Cl2 O11 1.401(8) . ?
Cl2 O12 1.446(7) . ?
Cl2A O9A 1.47(2) . ?
Cl2A O10A 1.42(2) . ?
Cl2A O11A 1.425(14) . ?
Cl2A O12A 1.399(18) . ?
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 C13 C14 7.0(3) . . . . ?
Ru1 O3 C13 C12 -173.7(3) . . . . ?
Ru1 O4 C15 C14 0.7(3) . . . . ?
Ru1 O4 C15 C16 -179.4(3) . . . . ?
Ru1 O2 C10 C9 1.7(3) . . . . ?
Ru1 O2 C10 C11 -178.1(3) . . . . ?
Ru1 O1 C8 C9 13.1(3) . . . . ?
Ru1 O1 C8 C7 -167.1(3) . . . . ?
Ru1 N1 S1 N2 176.79(15) . . . . ?
Ru1 N1 C1 C2 -176.2(3) . . . . ?
Ru1 N1 C1 C6 3.2(3) . . . . ?
Ru2 O6 C22 C21 -8.5(3) . . . . ?
Ru2 O6 C22 C23 173.4(3) . . . . ?
Ru2 O8 C27 C28 -176.3(3) . . . . ?
Ru2 O8 C27 C26 4.8(3) . . . . ?
Ru2 O5 C20 C21 15.8(3) . . . . ?
Ru2 O5 C20 C19 -164.9(3) . . . . ?
Ru2 O7 C25 C24 177.6(3) . . . . ?
Ru2 O7 C25 C26 -2.9(3) . . . . ?
Ru2 N2 S1 N1 -179.27(14) . . . . ?
Ru2 N2 C2 C1 178.9(3) . . . . ?
Ru2 N2 C2 C3 -1.2(3) . . . . ?
S1 N1 C1 C2 -0.4(2) . . . . ?
S1 N1 C1 C6 178.98(19) . . . . ?
S1 N2 C2 C1 0.0(2) . . . . ?
S1 N2 C2 C3 179.96(19) . . . . ?
O3 C13 C14 C15 -0.4(4) . . . . ?
O4 C15 C14 C13 -4.0(4) . . . . ?
O2 C10 C9 C8 -2.9(5) . . . . ?
O6 C22 C21 C20 -4.7(4) . . . . ?
O8 C27 C26 C25 1.9(5) . . . . ?
O1 C8 C9 C10 -5.5(5) . . . . ?
O5 C20 C21 C22 0.4(5) . . . . ?
O7 C25 C26 C27 -3.0(5) . . . . ?
N1 C1 C2 N2 0.3(3) . . . . ?
N1 C1 C2 C3 -179.7(2) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
N2 C2 C1 C6 -179.2(2) . . . . ?
N2 C2 C3 C4 179.0(3) . . . . ?
C5 C6 C1 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C13 C14 C15 C16 176.0(4) . . . . ?
C22 C21 C20 C19 -178.8(4) . . . . ?
C10 C9 C8 C7 174.8(4) . . . . ?
C25 C26 C27 C28 -177.0(5) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Cl2 O9 1 1.5000 0.0200 0.0511
Cl2 O10 1 1.5000 0.0200 0.0392
Cl2 O11 1 1.5000 0.0200 0.0988
Cl2 O12 1 1.5000 0.0200 0.0542
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cl2 O9 1 2
Cl2 O9 1 6
Cl2 O10 1 2
Cl2 O10 1 7
Cl2 O11 1 8
Cl2 O11 1 2
Cl2 O12 1 9
Cl2 O12 1 2
O9 O10 1 10
O9 O10 1 5
O9 O11 1 4
O9 O11 1 5
O9 O12 1 11
O9 O12 1 5
O10 O11 1 5
O10 O11 1 3
O10 O12 1 5
O10 O12 1 12
O11 O12 1 1
O11 O12 1 5
Cl2A O9A 1 6
Cl2A O10A 1 7
Cl2A O11A 1 8
Cl2A O12A 1 9
O9A O10A 1 10
O9A O11A 1 4
O9A O12A 1 11
O10A O11A 1 3
O10A O12A 1 12
O11A O12A 1 1
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.3130 0.0027 0.0027
2 0.0200 1.4392 0.0226 0.0379
3 0.0400 2.3241 0.0483 0.0483
4 0.0400 2.4250 0.0572 0.0572
5 0.0400 2.3434 0.0702 0.1387
6 0.0200 1.4619 0.0130 0.0130
7 0.0200 1.4417 0.0192 0.0192
8 0.0200 1.4129 0.0117 0.0117
9 0.0200 1.4225 0.0233 0.0233
10 0.0400 2.3387 0.0785 0.0785
11 0.0400 2.3602 0.0350 0.0350
12 0.0400 2.2733 0.0372 0.0372
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Cl2 O9 0.0800
Cl2 O10 0.0800
Cl2 O11 0.0800
Cl2 O12 0.0800
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 0.088 0.254 0.107 25.1 7.6 '1 water'
2 -0.088 0.746 0.893 25.1 7.4 '1 water'
3 0.500 0.000 1.000 115.9 24.0 '2 water'
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
Cl2 O9 0.004000 0.013485 0.021412 -0.004522
Cl2 O10 0.004000 -0.003906 0.012044 -0.009156
Cl2 O11 0.004000 0.018355 -0.008227 0.010047
Cl2 O12 0.004000 0.003131 0.000412 -0.013659
O9 O10 0.004000 0.031411 0.028542 0.004314
O9 O11 0.004000 0.106225 -0.096162 0.014434
O9 O12 0.004000 -0.042416 -0.009453 0.012984
O10 O11 0.004000 -0.006135 0.020955 -0.015720
O10 O12 0.004000 -0.034815 -0.012969 -0.000291
O11 O12 0.004000 -0.022313 0.002744 -0.012964
Cl2A O9A 0.004000 0.001089 -0.000194 0.000524
Cl2A O10A 0.004000 -0.000826 -0.002619 -0.010438
Cl2A O11A 0.004000 -0.001000 0.004584 -0.008002
Cl2A O12A 0.004000 0.001135 0.011675 -0.018221
O9A O10A 0.004000 -0.010958 0.063743 -0.025744
O9A O11A 0.004000 0.011507 -0.029805 0.008927
O9A O12A 0.004000 -0.021334 0.016268 0.013269
O10A O11A 0.004000 0.034588 -0.030829 0.025522
O10A O12A 0.004000 0.004065 0.044167 0.047106
O11A O12A 0.004000 0.009941 -0.005615 0.019309
