#------------------------------------------------------------------------------
#$Date: 2024-02-02 10:58:29 +0200 (Fri, 02 Feb 2024) $
#$Revision: 289268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/79/4327980.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_4327980
loop_
_publ_author_name
'Michael I. Webb'
'Ryan A. Chard'
'Yaser M. Al-Jobory'
'Michael R. Jones'
'Edwin W. Y. Wong'
'Charles J. Walsby'
_publ_contact_author_address
; 
Walsby, Charles J.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       cwalsby@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Charles J. Walsby'
_publ_contact_author_phone       +1-778-782-4607
_publ_section_title
;
 Pyridine Analogues of the Antimetastatic Ru(III) Complex NAMI-A Targeting
 Non-Covalent Interactions with Albumin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              954
_journal_page_last               966
_journal_paper_doi               10.1021/ic202029e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H74 Cl8 N2 Na2 O10 Ru2 S2'
_chemical_formula_sum            'C56 H74 Cl8 N2 Na2 O10 Ru2 S2'
_chemical_formula_weight         1531.08
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.0750(10)
_cell_angle_beta                 109.88
_cell_angle_gamma                116.24
_cell_formula_units_Z            1
_cell_length_a                   11.46790(10)
_cell_length_b                   12.63260(10)
_cell_length_c                   14.73150(10)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.17
_cell_volume                     1746.71(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25791
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0196
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.00585831
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.08P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0637
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6222
_reflns_number_total             9802
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      65.86
_oxford_refine_ls_r_factor_ref   0.0497
_oxford_refine_ls_scale          0.1337(2)
_oxford_reflns_number_all        9802
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic202029e_si_002_1.cif
_cod_data_source_block           4b
_cod_depositor_comments
;

2024-02-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         765.54
_cod_original_formula_moiety         'C28 H37 Cl4 N1 Na1 O5 Ru1 S1'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1746.81(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H37 Cl4 N1 Na1 O5 Ru1 S1'
_cod_database_code               4327980
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru 0.18064(4) 0.45294(3) 0.80959(3) 0.0328 1.0000 Uani . . .
Cl1 Cl 0.08303(14) 0.58132(11) 0.75852(9) 0.0454 1.0000 Uani . . .
Cl2 Cl -0.03083(12) 0.31664(11) 0.82456(9) 0.0434 1.0000 Uani . . .
Cl3 Cl 0.26816(14) 0.31915(12) 0.85527(9) 0.0503 1.0000 Uani . . .
Cl4 Cl 0.38905(14) 0.58385(13) 0.79221(10) 0.0568 1.0000 Uani . . .
Na1 Na -0.07643(19) 0.50768(18) 0.87720(13) 0.0429 1.0000 Uani . . .
S1 S 0.26712(11) 0.56104(11) 0.96967(8) 0.0348 1.0000 Uani . . .
O1 O 0.1599(3) 0.5688(3) 1.0004(2) 0.0426 1.0000 Uani . . .
O101 O -0.2960(5) 0.4220(4) 0.7386(3) 0.0715(12) 1.0000 Uiso D . .
O102 O -0.3605(7) 0.3947(6) 0.5771(5) 0.120(2) 1.0000 Uiso . . .
O201 O 0.0799(5) 0.3106(4) 1.1012(3) 0.0709(12) 1.0000 Uiso . . .
O202 O -0.0649(7) 0.1053(5) 1.0422(8) 0.0525(14) 0.484(11) Uiso D P 1
O402 O -0.0770(6) 0.1157(6) 1.0061(6) 0.0525(14) 0.516(11) Uiso D P 2
N1 N 0.0954(4) 0.3590(4) 0.6599(3) 0.0394 1.0000 Uani . . .
C1 C 0.4008(6) 0.7124(5) 0.9916(4) 0.0524 1.0000 Uani . . .
C2 C 0.3613(5) 0.5108(5) 1.0622(4) 0.0493 1.0000 Uani . . .
C3 C 0.1126(6) 0.4189(5) 0.5893(4) 0.0489 1.0000 Uani . . .
C4 C 0.0656(6) 0.3605(5) 0.4915(4) 0.0501 1.0000 Uani . . .
C5 C -0.0018(5) 0.2357(4) 0.4637(3) 0.0422 1.0000 Uani . . .
C6 C -0.0226(6) 0.1735(5) 0.5366(4) 0.0483 1.0000 Uani . . .
C7 C 0.0268(5) 0.2379(4) 0.6321(3) 0.0427 1.0000 Uani . . .
C8 C -0.0491(6) 0.1667(5) 0.3580(3) 0.0483 1.0000 Uani . . .
C9 C 0.0509(6) 0.1230(5) 0.3500(4) 0.0502 1.0000 Uani . . .
C10 C 0.1777(6) 0.1515(6) 0.4286(5) 0.0714 1.0000 Uani . . .
C11 C 0.2675(8) 0.1119(8) 0.4161(6) 0.0950 1.0000 Uani . . .
C12 C 0.2325(9) 0.0413(8) 0.3271(7) 0.0906 1.0000 Uani . . .
C13 C 0.1089(10) 0.0114(7) 0.2509(6) 0.0814 1.0000 Uani . . .
C14 C 0.0197(8) 0.0513(6) 0.2615(4) 0.0655 1.0000 Uani . . .
C15 C -0.2057(6) 0.0686(5) 0.3179(3) 0.0497 1.0000 Uani . . .
C16 C -0.2500(7) -0.0531(6) 0.3174(4) 0.0628 1.0000 Uani . . .
C17 C -0.3908(8) -0.1349(7) 0.2866(5) 0.0840 1.0000 Uani . . .
C18 C -0.4926(9) -0.1000(10) 0.2545(5) 0.0973 1.0000 Uani . . .
C19 C -0.4500(9) 0.0211(10) 0.2550(5) 0.0915 1.0000 Uani . . .
C20 C -0.3088(8) 0.1037(7) 0.2848(4) 0.0724 1.0000 Uani . . .
C101 C -0.3268(14) 0.2657(12) 0.4831(10) 0.180(5) 1.0000 Uiso . . .
C102 C -0.2980(9) 0.3133(8) 0.5867(6) 0.096(2) 1.0000 Uiso . . .
C103 C -0.3495(9) 0.4428(7) 0.6604(5) 0.107(3) 1.0000 Uiso D . .
C104 C -0.3793(18) 0.5578(13) 0.6533(8) 0.092(3) 0.547(14) Uiso D P 1
C201 C -0.2983(11) 0.0267(13) 1.0288(12) 0.0750(16) 0.484(11) Uiso D P 1
C202 C -0.1782(8) 0.1537(10) 1.0053(12) 0.0750(16) 0.484(11) Uiso D P 1
C203 C 0.0492(5) 0.2131(4) 1.0633(4) 0.0590(14) 1.0000 Uiso D . .
C204 C 0.1736(9) 0.1824(7) 1.0740(12) 0.0750(16) 0.484(11) Uiso D P 1
C304 C -0.4701(19) 0.484(2) 0.6393(9) 0.092(3) 0.453(14) Uiso D P 2
C401 C -0.3101(10) 0.0090(11) 0.9913(11) 0.0750(16) 0.516(11) Uiso D P 2
C402 C -0.1677(8) 0.1495(10) 1.0551(10) 0.0750(16) 0.516(11) Uiso D P 2
C404 C 0.1624(8) 0.1832(8) 1.0475(10) 0.0750(16) 0.516(11) Uiso D P 2
H11 H 0.3636 0.7511 0.9456 0.063(7) 1.0000 Uiso R . .
H12 H 0.4311 0.7551 1.0575 0.063(7) 1.0000 Uiso R . .
H13 H 0.4793 0.7125 0.9831 0.063(7) 1.0000 Uiso R . .
H21 H 0.3004 0.4284 1.0590 0.057(7) 1.0000 Uiso R . .
H22 H 0.3929 0.5598 1.1259 0.057(7) 1.0000 Uiso R . .
H23 H 0.4411 0.5172 1.0516 0.057(7) 1.0000 Uiso R . .
H31 H 0.1589 0.5037 0.6078 0.049(5) 1.0000 Uiso R . .
H41 H 0.0800 0.4060 0.4442 0.050(5) 1.0000 Uiso R . .
H61 H -0.0710 0.0882 0.5205 0.048(5) 1.0000 Uiso R . .
H71 H 0.0139 0.1957 0.6809 0.042(5) 1.0000 Uiso R . .
H81 H -0.0432 0.2264 0.3171 0.049(5) 1.0000 Uiso R . .
H101 H 0.2025 0.1994 0.4892 0.075(5) 1.0000 Uiso R . .
H111 H 0.3522 0.1322 0.4699 0.103(5) 1.0000 Uiso R . .
H121 H 0.2931 0.0150 0.3197 0.102(5) 1.0000 Uiso R . .
H131 H 0.0847 -0.0360 0.1899 0.085(5) 1.0000 Uiso R . .
H141 H -0.0650 0.0298 0.2078 0.071(5) 1.0000 Uiso R . .
H161 H -0.1816 -0.0779 0.3387 0.071(5) 1.0000 Uiso R . .
H171 H -0.4186 -0.2158 0.2871 0.094(5) 1.0000 Uiso R . .
H181 H -0.5877 -0.1560 0.2350 0.105(5) 1.0000 Uiso R . .
H191 H -0.5178 0.0459 0.2335 0.103(5) 1.0000 Uiso R . .
H201 H -0.2807 0.1847 0.2829 0.076(5) 1.0000 Uiso R . .
H4011 H -0.3886 0.0006 1.0048 0.24(2) 0.516(11) Uiso R P 2
H4012 H -0.2878 -0.0523 1.0117 0.24(2) 0.516(11) Uiso R P 2
H4013 H -0.3337 0.0008 0.9220 0.24(2) 0.516(11) Uiso R P 2
H2011 H -0.3851 0.0281 1.0127 0.24(2) 0.484(11) Uiso R P 1
H2012 H -0.2600 0.0272 1.0971 0.24(2) 0.484(11) Uiso R P 1
H2013 H -0.3156 -0.0448 0.9891 0.24(2) 0.484(11) Uiso R P 1
H2021 H -0.1508 0.2290 1.0454 0.24(2) 0.484(11) Uiso R P 1
H2022 H -0.2064 0.1570 0.9374 0.24(2) 0.484(11) Uiso R P 1
H4021 H -0.1338 0.1627 1.1254 0.24(2) 0.516(11) Uiso R P 2
H4022 H -0.1797 0.2158 1.0358 0.24(2) 0.516(11) Uiso R P 2
H4041 H 0.1171 0.0996 1.0155 0.24(2) 0.516(11) Uiso R P 2
H4042 H 0.2360 0.2001 1.1103 0.24(2) 0.516(11) Uiso R P 2
H4043 H 0.2019 0.2317 1.0075 0.24(2) 0.516(11) Uiso R P 2
H2041 H 0.1348 0.1007 1.0397 0.24(2) 0.484(11) Uiso R P 1
H2042 H 0.2251 0.1928 1.1427 0.24(2) 0.484(11) Uiso R P 1
H2043 H 0.2358 0.2359 1.0478 0.24(2) 0.484(11) Uiso R P 1
H1011 H -0.2895 0.2118 0.4831 0.28(3) 1.0000 Uiso R . .
H1012 H -0.4260 0.2235 0.4426 0.28(3) 1.0000 Uiso R . .
H1013 H -0.2805 0.3319 0.4574 0.28(3) 1.0000 Uiso R . .
H1021 H -0.3446 0.2483 0.6132 0.20(3) 1.0000 Uiso R . .
H1022 H -0.1991 0.3567 0.6281 0.20(3) 1.0000 Uiso R . .
H3041 H -0.4976 0.4961 0.5740 0.19(3) 0.453(14) Uiso R P 2
H3042 H -0.4313 0.5575 0.6864 0.19(3) 0.453(14) Uiso R P 2
H3043 H -0.5509 0.4227 0.6460 0.19(3) 0.453(14) Uiso R P 2
H1041 H -0.4211 0.5586 0.5857 0.19(3) 0.547(14) Uiso R P 1
H1042 H -0.4427 0.5490 0.6840 0.19(3) 0.547(14) Uiso R P 1
H1043 H -0.2927 0.6319 0.6871 0.19(3) 0.547(14) Uiso R P 1
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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 Cl2 . 89.82(5) yes
Cl1 . Ru1 Cl3 . 177.60(5) yes
Cl2 . Ru1 Cl3 . 88.57(5) yes
Cl1 . Ru1 Cl4 . 90.96(5) yes
Cl2 . Ru1 Cl4 . 178.63(5) yes
Cl3 . Ru1 Cl4 . 90.62(5) yes
Cl1 . Ru1 S1 . 86.88(4) yes
Cl2 . Ru1 S1 . 89.43(4) yes
Cl3 . Ru1 S1 . 94.88(4) yes
Cl4 . Ru1 S1 . 91.74(4) yes
Cl1 . Ru1 N1 . 90.05(11) yes
Cl2 . Ru1 N1 . 90.26(11) yes
Cl3 . Ru1 N1 . 88.18(11) yes
Cl4 . Ru1 N1 . 88.61(11) yes
S1 . Ru1 N1 . 176.91(11) yes
Ru1 . Cl1 Na1 . 90.69(5) yes
Ru1 . Cl2 Na1 . 91.68(5) yes
O201 2_567 Na1 O1 2_567 97.62(15) yes
O201 2_567 Na1 Cl2 . 165.55(14) yes
O1 2_567 Na1 Cl2 . 96.40(10) yes
O201 2_567 Na1 Cl1 . 93.08(13) yes
O1 2_567 Na1 Cl1 . 163.81(11) yes
Cl2 . Na1 Cl1 . 72.48(5) yes
O201 2_567 Na1 O1 . 100.23(15) yes
O1 2_567 Na1 O1 . 86.37(13) yes
Cl2 . Na1 O1 . 77.14(9) yes
Cl1 . Na1 O1 . 79.77(9) yes
O201 2_567 Na1 O101 . 89.82(16) yes
O1 2_567 Na1 O101 . 99.06(15) yes
Cl2 . Na1 O101 . 91.45(12) yes
Cl1 . Na1 O101 . 93.07(12) yes
O1 . Na1 O101 . 167.90(15) yes
Ru1 . S1 O1 . 115.51(13) yes
Ru1 . S1 C1 . 112.09(18) yes
O1 . S1 C1 . 106.1(2) yes
Ru1 . S1 C2 . 114.76(18) yes
O1 . S1 C2 . 106.7(2) yes
C1 . S1 C2 . 100.3(3) yes
Na1 2_567 O1 Na1 . 93.63(13) yes
Na1 2_567 O1 S1 . 131.3(2) yes
Na1 . O1 S1 . 120.30(17) yes
Na1 . O101 C103 . 139.3(5) yes
C102 . O102 C103 . 113.0(7) yes
Na1 2_567 O201 C203 . 159.4(4) yes
C202 . O202 C203 . 95.319(10) yes
C203 . O402 C402 . 95.319(10) yes
Ru1 . N1 C3 . 121.1(3) yes
Ru1 . N1 C7 . 121.8(3) yes
C3 . N1 C7 . 117.0(4) yes
S1 . C1 H11 . 109.3 no
S1 . C1 H12 . 109.7 no
H11 . C1 H12 . 109.5 no
S1 . C1 H13 . 109.5 no
H11 . C1 H13 . 109.5 no
H12 . C1 H13 . 109.5 no
S1 . C2 H21 . 109.4 no
S1 . C2 H22 . 109.4 no
H21 . C2 H22 . 109.5 no
S1 . C2 H23 . 109.6 no
H21 . C2 H23 . 109.5 no
H22 . C2 H23 . 109.5 no
N1 . C3 C4 . 122.8(5) yes
N1 . C3 H31 . 117.7 no
C4 . C3 H31 . 119.5 no
C3 . C4 C5 . 119.9(5) yes
C3 . C4 H41 . 120.1 no
C5 . C4 H41 . 120.0 no
C4 . C5 C6 . 117.2(4) yes
C4 . C5 C8 . 122.2(4) yes
C6 . C5 C8 . 120.7(4) yes
C5 . C6 C7 . 119.5(5) yes
C5 . C6 H61 . 120.1 no
C7 . C6 H61 . 120.4 no
C6 . C7 N1 . 123.5(5) yes
C6 . C7 H71 . 119.1 no
N1 . C7 H71 . 117.4 no
C5 . C8 C9 . 112.6(4) yes
C5 . C8 C15 . 109.9(4) yes
C9 . C8 C15 . 115.2(4) yes
C5 . C8 H81 . 105.8 no
C9 . C8 H81 . 106.0 no
C15 . C8 H81 . 106.8 no
C8 . C9 C10 . 123.1(5) yes
C8 . C9 C14 . 120.6(5) yes
C10 . C9 C14 . 116.2(6) yes
C9 . C10 C11 . 120.6(6) yes
C9 . C10 H101 . 118.9 no
C11 . C10 H101 . 120.4 no
C10 . C11 C12 . 121.1(8) yes
C10 . C11 H111 . 119.1 no
C12 . C11 H111 . 119.7 no
C11 . C12 C13 . 118.8(7) yes
C11 . C12 H121 . 120.3 no
C13 . C12 H121 . 120.9 no
C12 . C13 C14 . 120.9(7) yes
C12 . C13 H131 . 119.3 no
C14 . C13 H131 . 119.8 no
C9 . C14 C13 . 122.3(7) yes
C9 . C14 H141 . 118.2 no
C13 . C14 H141 . 119.5 no
C8 . C15 C16 . 123.3(5) yes
C8 . C15 C20 . 118.5(6) yes
C16 . C15 C20 . 118.1(6) yes
C15 . C16 C17 . 120.6(7) yes
C15 . C16 H161 . 118.8 no
C17 . C16 H161 . 120.7 no
C16 . C17 C18 . 121.3(8) yes
C16 . C17 H171 . 119.5 no
C18 . C17 H171 . 119.3 no
C17 . C18 C19 . 118.8(8) yes
C17 . C18 H181 . 120.5 no
C19 . C18 H181 . 120.7 no
C18 . C19 C20 . 120.3(8) yes
C18 . C19 H191 . 119.6 no
C20 . C19 H191 . 120.0 no
C15 . C20 C19 . 120.9(8) yes
C15 . C20 H201 . 119.0 no
C19 . C20 H201 . 120.1 no
C102 . C101 H1011 . 108.6 no
C102 . C101 H1012 . 111.1 no
H1011 . C101 H1012 . 109.5 no
C102 . C101 H1013 . 108.7 no
H1011 . C101 H1013 . 109.5 no
H1012 . C101 H1013 . 109.5 no
O102 . C102 C101 . 103.6(8) yes
O102 . C102 H1021 . 110.5 no
C101 . C102 H1021 . 109.8 no
O102 . C102 H1022 . 111.0 no
C101 . C102 H1022 . 112.3 no
H1021 . C102 H1022 . 109.5 no
O102 . C103 O101 . 123.4(7) yes
O102 . C103 C104 . 111.9(7) yes
O101 . C103 C104 . 123.124(10) yes
C103 . C104 H1041 . 110.2 no
C103 . C104 H1042 . 108.1 no
H1041 . C104 H1042 . 109.5 no
C103 . C104 H1043 . 110.0 no
H1041 . C104 H1043 . 109.5 no
H1042 . C104 H1043 . 109.5 no
C202 . C201 H2011 . 109.5 no
C202 . C201 H2012 . 109.6 no
H2011 . C201 H2012 . 109.5 no
C202 . C201 H2013 . 109.3 no
H2011 . C201 H2013 . 109.5 no
H2012 . C201 H2013 . 109.5 no
O202 . C202 C201 . 88.202(10) yes
O202 . C202 H2021 . 114.7 no
C201 . C202 H2021 . 114.3 no
O202 . C202 H2022 . 114.4 no
C201 . C202 H2022 . 114.6 no
H2021 . C202 H2022 . 109.5 no
O202 . C203 O201 . 132.2(5) yes
O202 . C203 C204 . 104.354(10) yes
O201 . C203 C204 . 118.6(5) yes
C203 . C204 H2041 . 110.3 no
C203 . C204 H2042 . 107.8 no
H2041 . C204 H2042 . 109.5 no
C203 . C204 H2043 . 110.3 no
H2041 . C204 H2043 . 109.5 no
H2042 . C204 H2043 . 109.5 no
C103 . C304 H3041 . 110.0 no
C103 . C304 H3042 . 108.5 no
H3041 . C304 H3042 . 109.5 no
C103 . C304 H3043 . 109.9 no
H3041 . C304 H3043 . 109.5 no
H3042 . C304 H3043 . 109.5 no
C402 . C401 H4011 . 108.8 no
C402 . C401 H4012 . 110.0 no
H4011 . C401 H4012 . 109.5 no
C402 . C401 H4013 . 109.6 no
H4011 . C401 H4013 . 109.5 no
H4012 . C401 H4013 . 109.5 no
O402 . C402 C401 . 88.202(10) yes
O402 . C402 H4021 . 115.2 no
C401 . C402 H4021 . 114.5 no
O402 . C402 H4022 . 113.3 no
C401 . C402 H4022 . 115.0 no
H4021 . C402 H4022 . 109.5 no
C203 . C404 H4041 . 109.3 no
C203 . C404 H4042 . 109.4 no
H4041 . C404 H4042 . 109.5 no
C203 . C404 H4043 . 109.8 no
H4041 . C404 H4043 . 109.5 no
H4042 . C404 H4043 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Cl1 . 2.3692(12) yes
Ru1 Cl2 . 2.3679(12) yes
Ru1 Cl3 . 2.3406(13) yes
Ru1 Cl4 . 2.3408(13) yes
Ru1 S1 . 2.2969(11) yes
Ru1 N1 . 2.110(4) yes
Cl1 Na1 . 2.848(2) yes
Cl2 Na1 . 2.809(2) yes
Na1 O201 2_567 2.320(5) yes
Na1 O1 2_567 2.376(4) yes
Na1 O1 . 2.427(4) yes
Na1 O101 . 2.353(5) yes
S1 O1 . 1.486(3) yes
S1 C1 . 1.765(5) yes
S1 C2 . 1.768(5) yes
O101 C103 . 1.212(8) yes
O102 C102 . 1.480(9) yes
O102 C103 . 1.280(8) yes
O201 C203 . 1.167(5) yes
O202 C202 . 1.616(8) yes
O202 C203 . 1.329(7) yes
O402 C203 . 1.343(6) yes
O402 C402 . 1.630(8) yes
N1 C3 . 1.336(6) yes
N1 C7 . 1.333(6) yes
C1 H11 . 0.950 no
C1 H12 . 0.950 no
C1 H13 . 0.950 no
C2 H21 . 0.950 no
C2 H22 . 0.950 no
C2 H23 . 0.950 no
C3 C4 . 1.385(7) yes
C3 H31 . 0.933 no
C4 C5 . 1.374(7) yes
C4 H41 . 0.939 no
C5 C6 . 1.387(7) yes
C5 C8 . 1.530(6) yes
C6 C7 . 1.375(6) yes
C6 H61 . 0.938 no
C7 H71 . 0.931 no
C8 C9 . 1.509(7) yes
C8 C15 . 1.530(7) yes
C8 H81 . 0.984 no
C9 C10 . 1.390(8) yes
C9 C14 . 1.385(7) yes
C10 C11 . 1.387(9) yes
C10 H101 . 0.927 no
C11 C12 . 1.369(10) yes
C11 H111 . 0.934 no
C12 C13 . 1.346(10) yes
C12 H121 . 0.925 no
C13 C14 . 1.371(9) yes
C13 H131 . 0.932 no
C14 H141 . 0.929 no
C15 C16 . 1.389(8) yes
C15 C20 . 1.389(8) yes
C16 C17 . 1.363(9) yes
C16 H161 . 0.934 no
C17 C18 . 1.372(11) yes
C17 H171 . 0.928 no
C18 C19 . 1.384(12) yes
C18 H181 . 0.925 no
C19 C20 . 1.370(10) yes
C19 H191 . 0.928 no
C20 H201 . 0.933 no
C101 C102 . 1.478(13) yes
C101 H1011 . 0.950 no
C101 H1012 . 0.950 no
C101 H1013 . 0.950 no
C102 H1021 . 0.950 no
C102 H1022 . 0.950 no
C103 C104 . 1.633(9) yes
C104 H1041 . 0.950 no
C104 H1042 . 0.950 no
C104 H1043 . 0.950 no
C201 C202 . 1.738(9) yes
C201 H2011 . 0.950 no
C201 H2012 . 0.950 no
C201 H2013 . 0.950 no
C202 H2021 . 0.950 no
C202 H2022 . 0.950 no
C203 C204 . 1.600(9) yes
C204 H2041 . 0.950 no
C204 H2042 . 0.950 no
C204 H2043 . 0.950 no
C304 H3041 . 0.950 no
C304 H3042 . 0.950 no
C304 H3043 . 0.950 no
C401 C402 . 1.707(9) yes
C401 H4011 . 0.950 no
C401 H4012 . 0.950 no
C401 H4013 . 0.950 no
C402 H4021 . 0.950 no
C402 H4022 . 0.950 no
C404 H4041 . 0.950 no
C404 H4042 . 0.950 no
C404 H4043 . 0.950 no
