#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:22:30 +0300 (Tue, 05 May 2020) $
#$Revision: 251634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703624.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_7703624
loop_
_publ_author_name
'Yang, Jing'
'Liu, Bin'
'Duan, Lele'
_publ_section_title
;
 Structural evolution of the Ru-bms complex to the real water oxidation
 catalyst of Ru-bda: the bite angle matters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4369
_journal_page_last               4375
_journal_paper_doi               10.1039/c9dt04693c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H24 N4 O6 Ru S2, 2.5(H2 O)'
_chemical_formula_sum            'C24 H29 N4 O8.5 Ru S2'
_chemical_formula_weight         674.70
_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
_audit_creation_date             2020-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                109.863(4)
_cell_angle_beta                 110.609(4)
_cell_angle_gamma                100.390(4)
_cell_formula_units_Z            4
_cell_length_a                   14.085(4)
_cell_length_b                   15.200(5)
_cell_length_c                   15.861(5)
_cell_measurement_reflns_used    4818
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.164
_cell_measurement_theta_min      2.180
_cell_volume                     2810.4(15)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       'Bruker apex3'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25294
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0941 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.7603. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12640
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8296
_reflns_number_total             12640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04693c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7703624.cif.'
_cod_original_cell_volume        2810.3(15)
_cod_original_formula_sum        'C24 H29 N4 O8.50 Ru S2'
_cod_database_code               7703624
_shelx_shelxl_version_number     2014/7
_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   0.928
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Everything fixed:
 H13A, H13B
3.b Free rotating group:
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B)
3.c Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C872(H87A,H87B), C19(H19A,H19B), C20(H20A,H20B)
3.d Aromatic/amide H refined with riding coordinates:
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C69(H69), C70(H70),
 C76(H76), C78(H78), C79(H79), C83(H83), C90(H90), C91(H91), C95(H95), C1(H1),
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C21(H21), C40(H40)
3.e Idealised Me refined as rotating group:
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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 0.30991(3) 0.18564(3) 0.30206(3) 0.01907(10) Uani 1 1 d . . . . .
S3 S 0.54723(9) 0.31873(9) 0.45707(9) 0.0303(3) Uani 1 1 d . . . . .
S4 S 0.08925(9) 0.17877(8) 0.31645(9) 0.0208(2) Uani 1 1 d . . . . .
O7 O 0.6212(3) 0.4186(3) 0.5265(3) 0.0467(10) Uani 1 1 d . . . . .
O8 O 0.5708(3) 0.2407(3) 0.4848(3) 0.0383(9) Uani 1 1 d . . . . .
O9 O 0.0789(3) 0.1088(2) 0.3580(3) 0.0315(8) Uani 1 1 d . . . . .
O10 O 0.0223(2) 0.2412(2) 0.3239(2) 0.0259(7) Uani 1 1 d . . . . .
O11 O 0.4332(2) 0.3138(2) 0.4310(2) 0.0251(7) Uani 1 1 d . . . . .
O12 O 0.2027(2) 0.2425(2) 0.3558(2) 0.0211(7) Uani 1 1 d . . . . .
N5 N 0.3304(3) 0.1126(3) 0.3956(3) 0.0244(9) Uani 1 1 d . . . . .
N6 N 0.4051(3) 0.1324(3) 0.2433(3) 0.0219(8) Uani 1 1 d . . . . .
N7 N 0.2901(3) 0.2731(3) 0.2264(3) 0.0203(8) Uani 1 1 d . . . . .
N8 N 0.1990(3) 0.0599(3) 0.1833(3) 0.0197(8) Uani 1 1 d . . . . .
C61 C 0.2477(4) 0.3932(4) 0.1249(4) 0.0363(12) Uani 1 1 d . . . . .
C62 C 0.3605(4) -0.0181(4) 0.4428(4) 0.0326(12) Uani 1 1 d . . . . .
H62 H 0.3653 -0.0815 0.4240 0.039 Uiso 1 1 calc R . . . .
C63 C 0.0681(4) -0.1349(3) 0.0415(3) 0.0282(11) Uani 1 1 d . . . . .
H63 H 0.0248 -0.2007 -0.0024 0.034 Uiso 1 1 calc R . . . .
C64 C 0.2448(5) 0.2963(4) 0.0768(4) 0.0424(14) Uani 1 1 d . . . . .
H64 H 0.2282 0.2696 0.0091 0.051 Uiso 1 1 calc R . . . .
C65 C 0.0436(4) 0.1095(3) 0.1852(3) 0.0255(10) Uani 1 1 d . . . . .
H65A H -0.0339 0.0775 0.1550 0.031 Uiso 1 1 calc R . . . .
H65B H 0.0567 0.1566 0.1584 0.031 Uiso 1 1 calc R . . . .
C66 C 0.2659(4) 0.2398(3) 0.1277(3) 0.0273(11) Uani 1 1 d . . . . .
H66 H 0.2636 0.1757 0.0932 0.033 Uiso 1 1 calc R . . . .
C67 C 0.3436(4) 0.1641(4) 0.4894(4) 0.0279(11) Uani 1 1 d . . . . .
H67 H 0.3382 0.2272 0.5066 0.034 Uiso 1 1 calc R . . . .
C68 C 0.3758(4) 0.0358(4) 0.5396(4) 0.0294(11) Uani 1 1 d . . . . .
C69 C 0.3382(4) 0.0209(3) 0.3736(4) 0.0275(11) Uani 1 1 d . . . . .
H69 H 0.3283 -0.0177 0.3093 0.033 Uiso 1 1 calc R . . . .
C70 C 0.3645(4) 0.1293(4) 0.5616(4) 0.0305(11) Uani 1 1 d . . . . .
H70 H 0.3710 0.1679 0.6245 0.037 Uiso 1 1 calc R . . . .
C75 C 0.2411(3) -0.0057(3) 0.1378(3) 0.0212(9) Uani 1 1 d . . . . .
C76 C 0.5671(4) 0.1377(4) 0.2250(4) 0.0324(12) Uani 1 1 d . . . . .
H76 H 0.6381 0.1729 0.2439 0.039 Uiso 1 1 calc R . . . .
C78 C 0.5191(4) 0.0393(4) 0.1529(4) 0.0371(13) Uani 1 1 d . . . . .
H78 H 0.5586 0.0077 0.1248 0.045 Uiso 1 1 calc R . . . .
C79 C 0.2756(3) 0.4283(3) 0.2260(4) 0.0273(11) Uani 1 1 d . . . . .
H79 H 0.2812 0.4933 0.2621 0.033 Uiso 1 1 calc R . . . .
C80 C 0.3569(4) 0.0367(3) 0.1689(3) 0.0234(10) Uani 1 1 d . . . . .
C81 C 0.5083(3) 0.1830(3) 0.2688(3) 0.0236(10) Uani 1 1 d . . . . .
C83 C 0.2952(3) 0.3683(3) 0.2746(3) 0.0210(9) Uani 1 1 d . . . . .
H83 H 0.3125 0.3940 0.3424 0.025 Uiso 1 1 calc R . . . .
C90 C 0.1771(4) -0.1036(3) 0.0681(3) 0.0273(11) Uani 1 1 d . . . . .
H90 H 0.2076 -0.1475 0.0398 0.033 Uiso 1 1 calc R . . . .
C91 C 0.0241(4) -0.0663(3) 0.0815(3) 0.0257(10) Uani 1 1 d . . . . .
H91 H -0.0496 -0.0855 0.0625 0.031 Uiso 1 1 calc R . . . .
C92 C 0.0905(3) 0.0314(3) 0.1502(3) 0.0212(9) Uani 1 1 d . . . . .
C95 C 0.4129(4) -0.0111(4) 0.1233(4) 0.0317(12) Uani 1 1 d . . . . .
H95 H 0.3792 -0.0763 0.0735 0.038 Uiso 1 1 calc R . . . .
C110 C 0.2239(7) 0.4564(5) 0.0695(5) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.2878 0.5120 0.0956 0.118 Uiso 1 1 calc GR . . . .
H11B H 0.1677 0.4801 0.0782 0.118 Uiso 1 1 calc GR . . . .
H11C H 0.2010 0.4171 -0.0005 0.118 Uiso 1 1 calc GR . . . .
C111 C 0.4024(4) -0.0046(4) 0.6161(4) 0.0403(13) Uani 1 1 d . . . . .
H11D H 0.4791 0.0115 0.6496 0.060 Uiso 1 1 calc GR . . . .
H11E H 0.3679 -0.0756 0.5834 0.060 Uiso 1 1 calc GR . . . .
H11F H 0.3772 0.0244 0.6643 0.060 Uiso 1 1 calc GR . . . .
C872 C 0.5557(4) 0.2913(4) 0.3415(4) 0.0304(11) Uani 1 1 d . . . . .
H87A H 0.5190 0.3277 0.3094 0.036 Uiso 1 1 calc R . . . .
H87B H 0.6310 0.3155 0.3563 0.036 Uiso 1 1 calc R . . . .
Ru2 Ru -0.00843(3) -0.34613(2) 0.29693(3) 0.01719(9) Uani 1 1 d . . . . .
S1 S -0.07517(9) -0.57993(8) 0.18456(9) 0.0235(2) Uani 1 1 d . . . . .
S2 S -0.10204(9) -0.19395(8) 0.23624(9) 0.0235(2) Uani 1 1 d . . . . .
O1 O -0.0842(3) -0.6602(2) 0.0970(2) 0.0355(8) Uani 1 1 d . . . . .
O2 O -0.1515(2) -0.6069(2) 0.2212(2) 0.0294(8) Uani 1 1 d . . . . .
O3 O -0.1332(3) -0.1571(2) 0.1606(2) 0.0334(8) Uani 1 1 d . . . . .
O4 O -0.1662(2) -0.1878(2) 0.2908(2) 0.0288(7) Uani 1 1 d . . . . .
O5 O -0.0765(2) -0.4887(2) 0.1677(2) 0.0201(6) Uani 1 1 d . . . . .
O6 O -0.0967(2) -0.2954(2) 0.1920(2) 0.0217(7) Uani 1 1 d . . . . .
N1 N -0.1498(3) -0.3785(3) 0.3144(3) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.1174(3) -0.3212(2) 0.2582(3) 0.0193(8) Uani 1 1 d . . . . .
N3 N 0.0616(3) -0.2149(2) 0.4200(3) 0.0172(7) Uani 1 1 d . . . . .
N4 N 0.0678(3) -0.3889(2) 0.4009(3) 0.0167(7) Uani 1 1 d . . . . .
C1 C 0.2230(3) -0.2935(3) 0.3213(3) 0.0214(9) Uani 1 1 d . . . . .
H1 H 0.2420 -0.2858 0.3864 0.026 Uiso 1 1 calc R . . . .
C2 C -0.3500(4) -0.4313(3) 0.3187(4) 0.0294(11) Uani 1 1 d . . . . .
C3 C 0.3657(4) -0.2619(4) 0.1637(4) 0.0459(15) Uani 1 1 d . . . . .
H3A H 0.4229 -0.2841 0.1932 0.069 Uiso 1 1 calc GR . . . .
H3B H 0.3939 -0.1917 0.1845 0.069 Uiso 1 1 calc GR . . . .
H3C H 0.3348 -0.2965 0.0920 0.069 Uiso 1 1 calc GR . . . .
C4 C -0.4579(4) -0.4577(4) 0.3213(4) 0.0468(15) Uani 1 1 d . . . . .
H4A H -0.4881 -0.4063 0.3190 0.070 Uiso 1 1 calc GR . . . .
H4B H -0.4476 -0.4638 0.3819 0.070 Uiso 1 1 calc GR . . . .
H4C H -0.5061 -0.5197 0.2646 0.070 Uiso 1 1 calc GR . . . .
C5 C -0.3423(4) -0.4631(4) 0.2299(4) 0.0332(12) Uani 1 1 d . . . . .
H5 H -0.4041 -0.5033 0.1700 0.040 Uiso 1 1 calc R . . . .
C6 C 0.1700(4) -0.3135(3) 0.1317(4) 0.0272(10) Uani 1 1 d . . . . .
H6 H 0.1490 -0.3213 0.0663 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1448(3) -0.0462(3) 0.6023(4) 0.0272(11) Uani 1 1 d . . . . .
H7 H 0.1692 0.0096 0.6627 0.033 Uiso 1 1 calc R . . . .
C8 C -0.1592(3) -0.3482(3) 0.4002(3) 0.0209(9) Uani 1 1 d . . . . .
H8 H -0.0968 -0.3083 0.4597 0.025 Uiso 1 1 calc R . . . .
C9 C 0.1021(3) -0.2206(3) 0.5090(3) 0.0173(9) Uani 1 1 d . . . . .
C10 C -0.2436(3) -0.4359(3) 0.2288(4) 0.0259(10) Uani 1 1 d . . . . .
H10 H -0.2411 -0.4576 0.1675 0.031 Uiso 1 1 calc R . . . .
C11 C -0.2549(3) -0.3724(3) 0.4059(4) 0.0245(10) Uani 1 1 d . . . . .
H11 H -0.2559 -0.3495 0.4678 0.029 Uiso 1 1 calc R . . . .
C12 C 0.1098(3) -0.0380(3) 0.5124(3) 0.0243(10) Uani 1 1 d . . . . .
H12 H 0.1138 0.0237 0.5125 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3037(4) -0.2761(3) 0.2926(3) 0.0244(10) Uani 1 1 d . . . . .
H13 H 0.3750 -0.2595 0.3377 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1447(3) -0.4398(3) 0.5603(3) 0.0227(10) Uani 1 1 d . . . . .
H14 H 0.1666 -0.4583 0.6124 0.027 Uiso 1 1 calc R . . . .
C15 C 0.1023(3) -0.3208(3) 0.4982(3) 0.0182(9) Uani 1 1 d . . . . .
C16 C 0.1386(3) -0.3458(3) 0.5777(3) 0.0203(9) Uani 1 1 d . . . . .
H16 H 0.1588 -0.2993 0.6425 0.024 Uiso 1 1 calc R . . . .
C17 C 0.1430(3) -0.1381(3) 0.6012(3) 0.0226(10) Uani 1 1 d . . . . .
H17 H 0.1684 -0.1446 0.6607 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2801(4) -0.2830(3) 0.1973(4) 0.0283(11) Uani 1 1 d . . . . .
C19 C 0.0566(3) -0.5479(3) 0.2812(3) 0.0234(10) Uani 1 1 d . . . . .
H19A H 0.0678 -0.6090 0.2815 0.028 Uiso 1 1 calc R . . . .
H19B H 0.1090 -0.5172 0.2641 0.028 Uiso 1 1 calc R . . . .
C20 C 0.0329(4) -0.1160(3) 0.3248(3) 0.0261(10) Uani 1 1 d . . . . .
H20A H 0.0809 -0.1338 0.2958 0.031 Uiso 1 1 calc R . . . .
H20B H 0.0394 -0.0476 0.3373 0.031 Uiso 1 1 calc R . . . .
C21 C 0.1173(3) -0.5053(3) 0.4635(3) 0.0212(9) Uani 1 1 d . . . . .
H21 H 0.1241 -0.5676 0.4507 0.025 Uiso 1 1 calc R . . . .
C25 C 0.0798(3) -0.4798(3) 0.3851(3) 0.0198(9) Uani 1 1 d . . . . .
C26 C 0.0691(3) -0.1225(3) 0.4231(3) 0.0206(9) Uani 1 1 d . . . . .
C40 C 0.0932(4) -0.3317(3) 0.1643(3) 0.0254(10) Uani 1 1 d . . . . .
H40 H 0.0210 -0.3523 0.1193 0.031 Uiso 1 1 calc R . . . .
O13 O 0.2603(3) 0.0608(3) -0.0711(3) 0.0644(13) Uani 1 1 d . . . . .
H13A H 0.2010 0.0692 -0.0990 0.097 Uiso 1 1 d . . . . .
H13B H 0.2965 0.0644 -0.1039 0.097 Uiso 1 1 d . . . . .
O14 O 0.3875(5) 0.2589(6) 0.8185(5) 0.110(2) Uani 1 1 d . U . . .
H14A H 0.3793 0.3004 0.8648 0.165 Uiso 1 1 d G . . . .
H14B H 0.3884 0.2099 0.8325 0.165 Uiso 1 1 d G . . . .
O15 O 0.6664(3) 0.2256(3) 0.0729(3) 0.0564(11) Uani 1 1 d . . . . .
H15A H 0.7115 0.2812 0.0898 0.085 Uiso 1 1 d G . . . .
H15B H 0.6369 0.2390 0.1119 0.085 Uiso 1 1 d G . . . .
O16 O 0.4547(5) 0.2088(5) -0.0097(6) 0.143(3) Uani 1 1 d . U . . .
H16A H 0.4689 0.2657 -0.0093 0.214 Uiso 1 1 d G . . . .
H16B H 0.4722 0.2209 0.0511 0.214 Uiso 1 1 d G . . . .
O17 O -0.2072(3) 0.1419(3) 0.1733(3) 0.0390(9) Uani 1 1 d . . . . .
H17A H -0.1434 0.1836 0.2021 0.058 Uiso 1 1 d G . . . .
H17B H -0.2468 0.1694 0.1453 0.058 Uiso 1 1 d G . . . .
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
O11 Ru1 O12 84.16(11) . . ?
N5 Ru1 O11 86.27(13) . . ?
N5 Ru1 O12 88.59(12) . . ?
N6 Ru1 O11 97.86(13) . . ?
N6 Ru1 O12 176.37(13) . . ?
N6 Ru1 N5 94.54(14) . . ?
N6 Ru1 N7 91.77(14) . . ?
N7 Ru1 O11 88.21(13) . . ?
N7 Ru1 O12 85.27(12) . . ?
N7 Ru1 N5 172.13(14) . . ?
N8 Ru1 O11 176.50(13) . . ?
N8 Ru1 O12 98.01(13) . . ?
N8 Ru1 N5 91.03(14) . . ?
N8 Ru1 N6 80.12(14) . . ?
N8 Ru1 N7 94.69(14) . . ?
O7 S3 O8 115.7(2) . . ?
O7 S3 O11 111.0(2) . . ?
O7 S3 C872 107.0(2) . . ?
O8 S3 O11 112.4(2) . . ?
O8 S3 C872 105.7(2) . . ?
O11 S3 C872 104.0(2) . . ?
O9 S4 O10 115.18(19) . . ?
O9 S4 O12 113.36(19) . . ?
O9 S4 C65 107.8(2) . . ?
O10 S4 O12 109.46(17) . . ?
O10 S4 C65 104.7(2) . . ?
O12 S4 C65 105.55(19) . . ?
S3 O11 Ru1 117.20(17) . . ?
S4 O12 Ru1 120.86(17) . . ?
C67 N5 Ru1 117.4(3) . . ?
C67 N5 C69 115.8(4) . . ?
C69 N5 Ru1 126.7(3) . . ?
C80 N6 Ru1 115.0(3) . . ?
C81 N6 Ru1 126.2(3) . . ?
C81 N6 C80 118.8(4) . . ?
C66 N7 Ru1 123.8(3) . . ?
C66 N7 C83 116.4(4) . . ?
C83 N7 Ru1 119.7(3) . . ?
C75 N8 Ru1 114.6(3) . . ?
C92 N8 Ru1 126.8(3) . . ?
C92 N8 C75 118.4(4) . . ?
C64 C61 C110 121.6(5) . . ?
C79 C61 C64 116.1(5) . . ?
C79 C61 C110 122.4(5) . . ?
C69 C62 C68 121.2(5) . . ?
C90 C63 C91 118.8(4) . . ?
C66 C64 C61 121.0(5) . . ?
C92 C65 S4 118.8(3) . . ?
N7 C66 C64 123.1(4) . . ?
N5 C67 C70 124.5(4) . . ?
C62 C68 C70 116.2(4) . . ?
C62 C68 C111 121.7(5) . . ?
C70 C68 C111 122.1(5) . . ?
N5 C69 C62 122.7(5) . . ?
C67 C70 C68 119.6(5) . . ?
N8 C75 C80 114.3(4) . . ?
N8 C75 C90 121.6(4) . . ?
C90 C75 C80 124.1(4) . . ?
C81 C76 C78 119.6(4) . . ?
C95 C78 C76 119.7(4) . . ?
C61 C79 C83 121.2(4) . . ?
N6 C80 C75 114.0(4) . . ?
N6 C80 C95 121.7(4) . . ?
C95 C80 C75 124.1(4) . . ?
N6 C81 C76 121.1(4) . . ?
N6 C81 C872 118.3(4) . . ?
C76 C81 C872 120.6(4) . . ?
N7 C83 C79 122.3(4) . . ?
C63 C90 C75 119.4(4) . . ?
C63 C91 C92 120.1(4) . . ?
N8 C92 C65 117.9(4) . . ?
N8 C92 C91 121.0(4) . . ?
C91 C92 C65 121.1(4) . . ?
C78 C95 C80 118.9(5) . . ?
C81 C872 S3 114.9(3) . . ?
O5 Ru2 O6 84.70(11) . . ?
N1 Ru2 O5 89.21(12) . . ?
N1 Ru2 O6 84.86(13) . . ?
N2 Ru2 O5 85.15(12) . . ?
N2 Ru2 O6 88.81(12) . . ?
N2 Ru2 N1 171.89(14) . . ?
N3 Ru2 O5 177.16(12) . . ?
N3 Ru2 O6 97.64(12) . . ?
N3 Ru2 N1 92.61(13) . . ?
N3 Ru2 N2 93.26(13) . . ?
N4 Ru2 O5 97.95(12) . . ?
N4 Ru2 O6 175.49(12) . . ?
N4 Ru2 N1 91.52(13) . . ?
N4 Ru2 N2 95.03(13) . . ?
N4 Ru2 N3 79.82(14) . . ?
O1 S1 O5 110.67(18) . . ?
O1 S1 C19 105.6(2) . . ?
O2 S1 O1 114.39(19) . . ?
O2 S1 O5 112.84(18) . . ?
O2 S1 C19 106.9(2) . . ?
O5 S1 C19 105.70(19) . . ?
O3 S2 O6 110.40(19) . . ?
O3 S2 C20 106.1(2) . . ?
O4 S2 O3 114.2(2) . . ?
O4 S2 O6 112.99(18) . . ?
O4 S2 C20 107.1(2) . . ?
O6 S2 C20 105.43(19) . . ?
S1 O5 Ru2 118.42(17) . . ?
S2 O6 Ru2 116.22(17) . . ?
C8 N1 Ru2 127.5(3) . . ?
C8 N1 C10 115.9(4) . . ?
C10 N1 Ru2 116.6(3) . . ?
C1 N2 Ru2 124.7(3) . . ?
C40 N2 Ru2 118.4(3) . . ?
C40 N2 C1 116.9(4) . . ?
C9 N3 Ru2 115.3(3) . . ?
C9 N3 C26 117.7(4) . . ?
C26 N3 Ru2 127.0(3) . . ?
C15 N4 Ru2 114.5(3) . . ?
C25 N4 Ru2 127.3(3) . . ?
C25 N4 C15 117.9(4) . . ?
N2 C1 C13 122.5(4) . . ?
C5 C2 C4 121.5(4) . . ?
C5 C2 C11 117.0(4) . . ?
C11 C2 C4 121.4(4) . . ?
C2 C5 C10 120.7(4) . . ?
C40 C6 C18 120.0(4) . . ?
C17 C7 C12 119.5(4) . . ?
N1 C8 C11 124.3(4) . . ?
N3 C9 C15 113.7(4) . . ?
N3 C9 C17 122.7(4) . . ?
C17 C9 C15 123.6(4) . . ?
N1 C10 C5 122.4(4) . . ?
C8 C11 C2 119.7(4) . . ?
C26 C12 C7 119.4(4) . . ?
C1 C13 C18 121.1(4) . . ?
C21 C14 C16 118.0(4) . . ?
N4 C15 C9 113.8(4) . . ?
N4 C15 C16 121.5(4) . . ?
C16 C15 C9 124.6(4) . . ?
C14 C16 C15 120.1(4) . . ?
C7 C17 C9 118.5(4) . . ?
C6 C18 C3 121.0(4) . . ?
C13 C18 C3 122.9(4) . . ?
C13 C18 C6 116.0(4) . . ?
C25 C19 S1 116.7(3) . . ?
C26 C20 S2 114.0(3) . . ?
C14 C21 C25 121.2(4) . . ?
N4 C25 C19 117.5(4) . . ?
N4 C25 C21 121.1(4) . . ?
C21 C25 C19 121.4(4) . . ?
N3 C26 C12 122.0(4) . . ?
N3 C26 C20 117.2(4) . . ?
C12 C26 C20 120.8(4) . . ?
N2 C40 C6 123.4(4) . . ?
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 O11 2.137(3) . ?
Ru1 O12 2.152(3) . ?
Ru1 N5 2.109(4) . ?
Ru1 N6 2.019(3) . ?
Ru1 N7 2.065(4) . ?
Ru1 N8 2.012(4) . ?
S3 O7 1.445(3) . ?
S3 O8 1.451(4) . ?
S3 O11 1.492(3) . ?
S3 C872 1.789(5) . ?
S4 O9 1.440(3) . ?
S4 O10 1.459(3) . ?
S4 O12 1.487(3) . ?
S4 C65 1.783(5) . ?
N5 C67 1.350(6) . ?
N5 C69 1.353(5) . ?
N6 C80 1.372(6) . ?
N6 C81 1.357(5) . ?
N7 C66 1.359(6) . ?
N7 C83 1.362(5) . ?
N8 C75 1.374(5) . ?
N8 C92 1.357(5) . ?
C61 C64 1.396(7) . ?
C61 C79 1.382(7) . ?
C61 C110 1.513(7) . ?
C62 C68 1.387(7) . ?
C62 C69 1.386(7) . ?
C63 C90 1.380(6) . ?
C63 C91 1.390(6) . ?
C64 C66 1.368(7) . ?
C65 C92 1.499(6) . ?
C67 C70 1.380(6) . ?
C68 C70 1.397(6) . ?
C68 C111 1.504(7) . ?
C75 C80 1.470(6) . ?
C75 C90 1.396(6) . ?
C76 C78 1.389(7) . ?
C76 C81 1.388(6) . ?
C78 C95 1.376(7) . ?
C79 C83 1.385(6) . ?
C80 C95 1.387(6) . ?
C81 C872 1.502(6) . ?
C91 C92 1.396(6) . ?
Ru2 O5 2.160(3) . ?
Ru2 O6 2.161(3) . ?
Ru2 N1 2.100(3) . ?
Ru2 N2 2.084(3) . ?
Ru2 N3 2.013(3) . ?
Ru2 N4 2.008(3) . ?
S1 O1 1.450(3) . ?
S1 O2 1.450(3) . ?
S1 O5 1.500(3) . ?
S1 C19 1.787(5) . ?
S2 O3 1.455(3) . ?
S2 O4 1.449(3) . ?
S2 O6 1.490(3) . ?
S2 C20 1.780(5) . ?
N1 C8 1.344(5) . ?
N1 C10 1.366(6) . ?
N2 C1 1.353(5) . ?
N2 C40 1.350(5) . ?
N3 C9 1.363(5) . ?
N3 C26 1.372(5) . ?
N4 C15 1.376(5) . ?
N4 C25 1.372(5) . ?
C1 C13 1.381(6) . ?
C2 C4 1.518(6) . ?
C2 C5 1.376(7) . ?
C2 C11 1.389(7) . ?
C3 C18 1.507(6) . ?
C5 C10 1.386(6) . ?
C6 C18 1.408(7) . ?
C6 C40 1.377(6) . ?
C7 C12 1.392(7) . ?
C7 C17 1.387(6) . ?
C8 C11 1.374(6) . ?
C9 C15 1.475(6) . ?
C9 C17 1.394(6) . ?
C12 C26 1.382(6) . ?
C13 C18 1.389(6) . ?
C14 C16 1.386(6) . ?
C14 C21 1.380(6) . ?
C15 C16 1.391(6) . ?
C19 C25 1.494(6) . ?
C20 C26 1.506(6) . ?
C21 C25 1.382(6) . ?
