#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307005.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_4307005
loop_
_publ_author_name
'Mei-Jin Li'
'Ben Wai-Kin Chu'
'Nianyong Zhu'
'Vivian Wing-Wah Yam'
_publ_section_title
;
Synthesis, Structure, Photophysics, Electrochemistry, and Ion-Binding
Studies of Ruthenium(II) 1,10-Phenanthroline Complexes Containing Thia-,
Selena-, and Aza-Crown Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              720
_journal_page_last               733
_journal_paper_doi               10.1021/ic061507z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C70 H40 Ru1 S3'
_chemical_formula_sum            'C44 H49 Cl2 N7 O14 Ru S2'
_chemical_formula_weight         1135.99
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.05(3)
_cell_angle_beta                 103.92(3)
_cell_angle_gamma                114.18(3)
_cell_formula_units_Z            2
_cell_length_a                   12.101(2)
_cell_length_b                   12.517(2)
_cell_length_c                   18.818(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2501.8(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.570
_diffrn_measured_fraction_theta_max 0.570
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8719
_diffrn_reflns_theta_full        24.57
_diffrn_reflns_theta_max         24.57
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                3005
_reflns_number_total             4786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061507zsi20060810_123208.cif
_cod_data_source_block           mar1531
_cod_original_cell_volume        2501.8(8)
_cod_database_code               4307005
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.97317(8) 0.38499(7) 0.75620(5) 0.0606(4) Uani 1 1 d . . .
S1 S 0.1458(3) 0.0813(3) 0.42969(19) 0.0934(11) Uani 1 1 d . . .
S2 S 0.4865(4) 0.3463(5) 0.2826(2) 0.1289(15) Uani 1 1 d . . .
O1 O 0.4190(7) 0.1082(6) 0.5157(4) 0.0688(19) Uiso 1 1 d . . .
O2 O 0.4810(7) 0.3424(6) 0.4961(4) 0.073(2) Uiso 1 1 d . . .
O3 O -0.0038(9) 0.0480(8) 0.2653(5) 0.105(3) Uiso 1 1 d . . .
O4 O 0.1207(12) 0.2491(10) 0.1870(6) 0.137(4) Uiso 1 1 d . . .
N1 N 0.8744(8) 0.4550(7) 0.6812(4) 0.058(2) Uani 1 1 d . . .
N2 N 0.8169(8) 0.2347(7) 0.7037(4) 0.057(2) Uani 1 1 d . . .
N3 N 1.0705(8) 0.3576(7) 0.6886(5) 0.065(2) Uani 1 1 d . . .
N4 N 1.0705(9) 0.3037(7) 0.8227(5) 0.070(2) Uani 1 1 d . . .
N5 N 1.1171(8) 0.5447(7) 0.8093(4) 0.061(2) Uani 1 1 d . . .
N6 N 0.8989(10) 0.4251(9) 0.8339(5) 0.069(2) Uani 1 1 d . . .
C1 C 0.9085(10) 0.5679(9) 0.6693(6) 0.066(3) Uani 1 1 d . . .
H1 H 0.9856 0.6251 0.6976 0.080 Uiso 1 1 calc R . .
C2 C 0.8333(12) 0.6016(10) 0.6170(6) 0.071(3) Uani 1 1 d . . .
H2 H 0.8614 0.6808 0.6100 0.085 Uiso 1 1 calc R . .
C3 C 0.7199(11) 0.5231(9) 0.5752(6) 0.065(3) Uani 1 1 d . . .
H3 H 0.6696 0.5476 0.5403 0.078 Uiso 1 1 calc R . .
C4 C 0.6790(10) 0.4028(9) 0.5857(5) 0.055(3) Uani 1 1 d . . .
C5 C 0.7612(10) 0.3740(9) 0.6398(5) 0.058(3) Uani 1 1 d . . .
C6 C 0.7279(10) 0.2533(8) 0.6513(5) 0.053(3) Uani 1 1 d . . .
C7 C 0.6149(11) 0.1643(9) 0.6109(6) 0.059(3) Uani 1 1 d . . .
C8 C 0.5911(10) 0.0500(9) 0.6242(6) 0.068(3) Uani 1 1 d . . .
H8 H 0.5168 -0.0125 0.5974 0.081 Uiso 1 1 calc R . .
C9 C 0.6763(12) 0.0289(10) 0.6763(6) 0.076(3) Uani 1 1 d . . .
H9 H 0.6602 -0.0481 0.6855 0.091 Uiso 1 1 calc R . .
C10 C 0.7878(11) 0.1221(9) 0.7161(6) 0.067(3) Uani 1 1 d . . .
H10 H 0.8441 0.1061 0.7524 0.081 Uiso 1 1 calc R . .
C11 C 0.5625(11) 0.3115(10) 0.5466(5) 0.065(3) Uani 1 1 d . . .
C12 C 0.5292(9) 0.1968(9) 0.5578(5) 0.061(3) Uani 1 1 d . . .
C13 C 0.4515(13) 0.2967(10) 0.4190(6) 0.090(4) Uani 1 1 d . . .
H13A H 0.3616 0.2665 0.3965 0.109 Uiso 1 1 calc R . .
H13B H 0.4756 0.2322 0.4155 0.109 Uiso 1 1 calc R . .
C14 C 0.5202(14) 0.3922(12) 0.3792(7) 0.106(4) Uani 1 1 d . . .
H14A H 0.6099 0.4206 0.4015 0.127 Uiso 1 1 calc R . .
H14B H 0.4982 0.4576 0.3850 0.127 Uiso 1 1 calc R . .
C15 C 0.3446(14) 0.3658(16) 0.2467(8) 0.127(5) Uani 1 1 d . . .
H15A H 0.3341 0.4145 0.2828 0.152 Uiso 1 1 calc R . .
H15B H 0.3477 0.4034 0.2021 0.152 Uiso 1 1 calc R . .
C16 C 0.2344(14) 0.2396(15) 0.2296(9) 0.133(6) Uani 1 1 d . . .
H16A H 0.2534 0.1869 0.2012 0.160 Uiso 1 1 calc R . .
H16B H 0.2217 0.2082 0.2752 0.160 Uiso 1 1 calc R . .
C17 C 0.0120(17) 0.1381(15) 0.1576(8) 0.139(6) Uani 1 1 d . . .
H17A H 0.0401 0.0799 0.1449 0.167 Uiso 1 1 calc R . .
H17B H -0.0399 0.1484 0.1127 0.167 Uiso 1 1 calc R . .
C18 C -0.0649(15) 0.0932(14) 0.2097(9) 0.124(5) Uani 1 1 d . . .
H18A H -0.0778 0.1566 0.2314 0.148 Uiso 1 1 calc R . .
H18B H -0.1466 0.0316 0.1836 0.148 Uiso 1 1 calc R . .
C19 C -0.0707(11) 0.0107(11) 0.3190(7) 0.096(4) Uani 1 1 d . . .
H19A H -0.1543 -0.0508 0.2960 0.115 Uiso 1 1 calc R . .
H19B H -0.0796 0.0765 0.3408 0.115 Uiso 1 1 calc R . .
C20 C -0.0013(11) -0.0353(10) 0.3774(6) 0.089(4) Uani 1 1 d . . .
H20A H 0.0148 -0.0957 0.3546 0.106 Uiso 1 1 calc R . .
H20B H -0.0527 -0.0713 0.4103 0.106 Uiso 1 1 calc R . .
C21 C 0.1976(10) -0.0062(9) 0.4923(6) 0.075(3) Uani 1 1 d . . .
H21A H 0.1330 -0.0484 0.5166 0.090 Uiso 1 1 calc R . .
H21B H 0.2114 -0.0639 0.4649 0.090 Uiso 1 1 calc R . .
C22 C 0.3148(12) 0.0699(10) 0.5479(6) 0.081(3) Uani 1 1 d . . .
H22A H 0.3071 0.1381 0.5672 0.097 Uiso 1 1 calc R . .
H22B H 0.3299 0.0267 0.5885 0.097 Uiso 1 1 calc R . .
C23 C 1.0552(11) 0.3724(9) 0.6168(7) 0.074(3) Uani 1 1 d . . .
H23 H 0.9910 0.3931 0.5936 0.089 Uiso 1 1 calc R . .
C24 C 1.1297(14) 0.3585(11) 0.5759(7) 0.091(4) Uani 1 1 d . . .
H24 H 1.1139 0.3648 0.5256 0.109 Uiso 1 1 calc R . .
C25 C 1.2259(16) 0.3355(10) 0.6115(10) 0.100(4) Uani 1 1 d . . .
H25 H 1.2829 0.3338 0.5865 0.120 Uiso 1 1 calc R . .
C26 C 1.2433(12) 0.3144(10) 0.6840(9) 0.093(4) Uani 1 1 d . . .
H26 H 1.3084 0.2954 0.7076 0.111 Uiso 1 1 calc R . .
C27 C 1.1615(12) 0.3225(9) 0.7193(7) 0.073(3) Uani 1 1 d . . .
C28 C 1.1611(11) 0.2932(9) 0.7970(7) 0.076(3) Uani 1 1 d . . .
C29 C 1.2402(13) 0.2462(12) 0.8383(9) 0.109(5) Uani 1 1 d . . .
H29 H 1.3048 0.2410 0.8221 0.131 Uiso 1 1 calc R . .
C30 C 1.217(2) 0.2082(15) 0.9043(9) 0.137(7) Uani 1 1 d . . .
H30 H 1.2690 0.1779 0.9328 0.164 Uiso 1 1 calc R . .
C31 C 1.1215(16) 0.2129(12) 0.9299(8) 0.111(5) Uani 1 1 d . . .
H31 H 1.1052 0.1842 0.9733 0.133 Uiso 1 1 calc R . .
C32 C 1.0511(13) 0.2636(11) 0.8861(7) 0.093(4) Uani 1 1 d . . .
H32 H 0.9866 0.2700 0.9018 0.111 Uiso 1 1 calc R . .
C33 C 1.2228(12) 0.6019(10) 0.7912(7) 0.088(4) Uani 1 1 d . . .
H33 H 1.2341 0.5689 0.7503 0.105 Uiso 1 1 calc R . .
C34 C 1.3209(14) 0.7108(11) 0.8301(9) 0.111(5) Uani 1 1 d . . .
H34 H 1.3953 0.7488 0.8166 0.133 Uiso 1 1 calc R . .
C35 C 1.2972(17) 0.7560(14) 0.8898(9) 0.115(5) Uani 1 1 d . . .
H35 H 1.3577 0.8268 0.9179 0.138 Uiso 1 1 calc R . .
C36 C 1.1889(15) 0.6995(12) 0.9077(7) 0.095(4) Uani 1 1 d . . .
H36 H 1.1761 0.7294 0.9491 0.114 Uiso 1 1 calc R . .
C37 C 1.0953(12) 0.5960(10) 0.8645(6) 0.070(3) Uani 1 1 d . . .
C38 C 0.9734(13) 0.5281(12) 0.8793(6) 0.075(3) Uani 1 1 d . . .
C39 C 0.9319(15) 0.5660(12) 0.9335(7) 0.091(4) Uani 1 1 d . . .
H39 H 0.9833 0.6368 0.9644 0.109 Uiso 1 1 calc R . .
C40 C 0.8146(19) 0.4974(17) 0.9408(8) 0.116(5) Uani 1 1 d . . .
H40 H 0.7862 0.5222 0.9767 0.140 Uiso 1 1 calc R . .
C41 C 0.7376(14) 0.3917(14) 0.8955(8) 0.100(4) Uani 1 1 d . . .
H41 H 0.6574 0.3446 0.8996 0.120 Uiso 1 1 calc R . .
C42 C 0.7861(15) 0.3610(12) 0.8450(7) 0.090(4) Uani 1 1 d . . .
H42 H 0.7365 0.2888 0.8152 0.108 Uiso 1 1 calc R . .
N7 N 0.5355(15) -0.1928(16) 0.2529(9) 0.148(6) Uani 1 1 d . . .
C43 C 0.5580(17) -0.091(2) 0.2398(11) 0.142(7) Uani 1 1 d . . .
C44 C 0.574(2) 0.018(2) 0.2256(13) 0.187(9) Uani 1 1 d . . .
O14 O 0.528(4) -0.409(4) 0.918(2) 0.265(17) Uiso 0.50 1 d P . .
O14' O 0.466(5) -0.458(4) 0.974(3) 0.32(2) Uiso 0.50 1 d P . .
Cl1 Cl 0.7919(3) 0.2734(3) 0.41204(18) 0.0902(10) Uani 1 1 d D . .
Cl2 Cl 0.7349(4) 0.0245(4) 0.9353(2) 0.1302(14) Uani 1 1 d D . .
O5 O 0.8595(18) 0.2190(17) 0.3901(12) 0.136(9) Uiso 0.50 1 d PD A 1
O6 O 0.8608(19) 0.3600(17) 0.4735(9) 0.174(10) Uiso 0.50 1 d PD A 1
O7 O 0.6799(15) 0.1910(14) 0.4220(12) 0.132(7) Uiso 0.50 1 d PD A 1
O8 O 0.7630(17) 0.3369(16) 0.3528(9) 0.122(6) Uiso 0.50 1 d PD A 1
O9 O 0.8506(16) 0.1193(17) 0.9774(11) 0.161(9) Uiso 0.50 1 d PD B 1
O10 O 0.735(3) -0.0840(18) 0.9536(15) 0.32(2) Uiso 0.50 1 d PD B 1
O11 O 0.6316(19) 0.038(3) 0.9485(14) 0.253(16) Uiso 0.50 1 d PD B 1
O12 O 0.732(2) 0.031(2) 0.8588(8) 0.159(8) Uiso 0.50 1 d PD B 1
O5' O 0.9004(18) 0.251(2) 0.4231(13) 0.151(10) Uiso 0.50 1 d PD A 2
O6' O 0.751(2) 0.240(2) 0.4770(10) 0.147(8) Uiso 0.50 1 d PD A 2
O7' O 0.822(3) 0.3902(15) 0.4069(17) 0.213(12) Uiso 0.50 1 d PD A 2
O8' O 0.696(2) 0.200(3) 0.3512(13) 0.33(2) Uiso 0.50 1 d PD A 2
O9' O 0.846(2) 0.006(3) 0.9577(14) 0.221(13) Uiso 0.50 1 d PD B 2
O10' O 0.682(2) 0.000(2) 0.9982(12) 0.219(13) Uiso 0.50 1 d PD B 2
O11' O 0.648(2) -0.066(2) 0.8775(13) 0.291(19) Uiso 0.50 1 d PD B 2
O12' O 0.754(3) 0.1358(17) 0.9194(15) 0.235(14) Uiso 0.50 1 d PD B 2
O13 O 0.534(3) -0.125(3) 1.0677(16) 0.432(16) 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
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'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N6 172.2(4) . . ?
N3 Ru1 N2 90.5(3) . . ?
N6 Ru1 N2 96.6(4) . . ?
N3 Ru1 N5 94.4(4) . . ?
N6 Ru1 N5 78.8(4) . . ?
N2 Ru1 N5 173.7(3) . . ?
N3 Ru1 N1 96.2(3) . . ?
N6 Ru1 N1 88.3(3) . . ?
N2 Ru1 N1 79.1(3) . . ?
N5 Ru1 N1 96.3(3) . . ?
N3 Ru1 N4 79.2(4) . . ?
N6 Ru1 N4 96.6(4) . . ?
N2 Ru1 N4 97.5(3) . . ?
N5 Ru1 N4 87.4(3) . . ?
N1 Ru1 N4 174.4(3) . . ?
C21 S1 C20 97.7(5) . . ?
C14 S2 C15 100.9(7) . . ?
C12 O1 C22 115.8(8) . . ?
C11 O2 C13 117.0(8) . . ?
C18 O3 C19 111.4(11) . . ?
C17 O4 C16 115.4(12) . . ?
C1 N1 C5 117.6(8) . . ?
C1 N1 Ru1 128.3(7) . . ?
C5 N1 Ru1 114.0(6) . . ?
C10 N2 C6 116.2(9) . . ?
C10 N2 Ru1 128.8(7) . . ?
C6 N2 Ru1 115.0(6) . . ?
C23 N3 C27 116.5(10) . . ?
C23 N3 Ru1 126.7(8) . . ?
C27 N3 Ru1 116.7(8) . . ?
C32 N4 C28 119.8(10) . . ?
C32 N4 Ru1 126.2(9) . . ?
C28 N4 Ru1 114.0(8) . . ?
C33 N5 C37 118.4(10) . . ?
C33 N5 Ru1 125.9(8) . . ?
C37 N5 Ru1 115.6(8) . . ?
C42 N6 C38 117.1(10) . . ?
C42 N6 Ru1 127.2(8) . . ?
C38 N6 Ru1 115.7(9) . . ?
N1 C1 C2 122.0(10) . . ?
C3 C2 C1 121.7(10) . . ?
C2 C3 C4 118.6(9) . . ?
C5 C4 C11 118.5(9) . . ?
C5 C4 C3 116.8(10) . . ?
C11 C4 C3 124.8(9) . . ?
N1 C5 C4 123.3(9) . . ?
N1 C5 C6 116.9(9) . . ?
C4 C5 C6 119.7(10) . . ?
N2 C6 C7 124.1(9) . . ?
N2 C6 C5 114.9(9) . . ?
C7 C6 C5 121.0(9) . . ?
C8 C7 C6 117.5(10) . . ?
C8 C7 C12 124.3(10) . . ?
C6 C7 C12 118.2(9) . . ?
C9 C8 C7 119.8(11) . . ?
C8 C9 C10 120.2(10) . . ?
N2 C10 C9 122.2(10) . . ?
C12 C11 O2 120.2(10) . . ?
C12 C11 C4 122.3(9) . . ?
O2 C11 C4 117.5(9) . . ?
C11 C12 O1 121.4(9) . . ?
C11 C12 C7 120.2(9) . . ?
O1 C12 C7 118.2(9) . . ?
O2 C13 C14 109.7(10) . . ?
C13 C14 S2 113.3(10) . . ?
C16 C15 S2 106.0(10) . . ?
O4 C16 C15 107.6(12) . . ?
O4 C17 C18 113.1(14) . . ?
O3 C18 C17 109.6(13) . . ?
O3 C19 C20 109.4(10) . . ?
C19 C20 S1 111.1(9) . . ?
C22 C21 S1 110.2(7) . . ?
O1 C22 C21 110.3(9) . . ?
N3 C23 C24 123.2(11) . . ?
C25 C24 C23 117.2(12) . . ?
C24 C25 C26 122.1(13) . . ?
C27 C26 C25 117.1(13) . . ?
C26 C27 N3 123.3(12) . . ?
C26 C27 C28 123.8(12) . . ?
N3 C27 C28 112.8(11) . . ?
N4 C28 C29 120.6(12) . . ?
N4 C28 C27 115.6(9) . . ?
C29 C28 C27 123.5(13) . . ?
C30 C29 C28 116.9(14) . . ?
C31 C30 C29 123.5(14) . . ?
C30 C31 C32 115.1(14) . . ?
N4 C32 C31 124.0(14) . . ?
N5 C33 C34 124.2(12) . . ?
C35 C34 C33 114.9(15) . . ?
C36 C35 C34 121.2(14) . . ?
C35 C36 C37 120.1(13) . . ?
N5 C37 C36 120.7(12) . . ?
N5 C37 C38 114.8(10) . . ?
C36 C37 C38 124.2(12) . . ?
N6 C38 C39 120.9(13) . . ?
N6 C38 C37 115.1(10) . . ?
C39 C38 C37 123.9(13) . . ?
C40 C39 C38 118.9(14) . . ?
C39 C40 C41 121.1(13) . . ?
C42 C41 C40 116.0(14) . . ?
N6 C42 C41 125.9(13) . . ?
N7 C43 C44 176(2) . . ?
O14 O14' O14' 112(5) . 2_647 ?
O7' Cl1 O5 121.1(14) . . ?
O7' Cl1 O7 126.1(13) . . ?
O5 Cl1 O7 111.2(9) . . ?
O7' Cl1 O8' 112.3(11) . . ?
O5 Cl1 O8' 83.3(14) . . ?
O7 Cl1 O8' 60.1(12) . . ?
O7' Cl1 O6 58.3(12) . . ?
O5 Cl1 O6 114.0(10) . . ?
O7 Cl1 O6 111.7(9) . . ?
O8' Cl1 O6 162.6(14) . . ?
O7' Cl1 O5' 110.8(11) . . ?
O5 Cl1 O5' 28.3(12) . . ?
O7 Cl1 O5' 121.7(12) . . ?
O8' Cl1 O5' 111.3(11) . . ?
O6 Cl1 O5' 86.1(13) . . ?
O7' Cl1 O6' 111.4(10) . . ?
O5 Cl1 O6' 116.9(12) . . ?
O7 Cl1 O6' 47.6(9) . . ?
O8' Cl1 O6' 107.6(11) . . ?
O6 Cl1 O6' 67.0(11) . . ?
O5' Cl1 O6' 103.1(9) . . ?
O7' Cl1 O8 46.5(11) . . ?
O5 Cl1 O8 106.2(9) . . ?
O7 Cl1 O8 108.5(9) . . ?
O8' Cl1 O8 66.9(13) . . ?
O6 Cl1 O8 104.7(9) . . ?
O5' Cl1 O8 120.0(12) . . ?
O6' Cl1 O8 135.8(11) . . ?
O12' Cl2 O11 76.3(15) . . ?
O12' Cl2 O10 171.3(15) . . ?
O11 Cl2 O10 111.7(11) . . ?
O12' Cl2 O11' 113.7(11) . . ?
O11 Cl2 O11' 87.3(16) . . ?
O10 Cl2 O11' 71.2(15) . . ?
O12' Cl2 O9' 115.1(12) . . ?
O11 Cl2 O9' 152.9(14) . . ?
O10 Cl2 O9' 56.1(14) . . ?
O11' Cl2 O9' 108.0(11) . . ?
O12' Cl2 O12 70.5(13) . . ?
O11 Cl2 O12 110.0(11) . . ?
O10 Cl2 O12 108.7(11) . . ?
O11' Cl2 O12 56.1(13) . . ?
O9' Cl2 O12 97.1(14) . . ?
O12' Cl2 O9 63.7(13) . . ?
O11 Cl2 O9 110.3(11) . . ?
O10 Cl2 O9 109.1(11) . . ?
O11' Cl2 O9 159.9(14) . . ?
O9' Cl2 O9 60.3(12) . . ?
O12 Cl2 O9 106.9(10) . . ?
O12' Cl2 O10' 109.8(11) . . ?
O11 Cl2 O10' 49.5(14) . . ?
O10 Cl2 O10' 74.7(15) . . ?
O11' Cl2 O10' 105.4(11) . . ?
O9' Cl2 O10' 104.0(10) . . ?
O12 Cl2 O10' 155.9(13) . . ?
O9 Cl2 O10' 93.7(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 N3 2.040(9) . ?
Ru1 N6 2.044(9) . ?
Ru1 N2 2.052(8) . ?
Ru1 N5 2.065(9) . ?
Ru1 N1 2.069(7) . ?
Ru1 N4 2.075(8) . ?
S1 C21 1.797(10) . ?
S1 C20 1.801(12) . ?
S2 C14 1.792(13) . ?
S2 C15 1.804(14) . ?
O1 C12 1.373(11) . ?
O1 C22 1.437(13) . ?
O2 C11 1.379(11) . ?
O2 C13 1.455(12) . ?
O3 C18 1.398(14) . ?
O3 C19 1.413(14) . ?
O4 C17 1.446(17) . ?
O4 C16 1.469(15) . ?
N1 C1 1.339(12) . ?
N1 C5 1.354(12) . ?
N2 C10 1.345(12) . ?
N2 C6 1.374(12) . ?
N3 C23 1.346(12) . ?
N3 C27 1.355(13) . ?
N4 C32 1.338(14) . ?
N4 C28 1.351(14) . ?
N5 C33 1.317(14) . ?
N5 C37 1.343(13) . ?
N6 C42 1.340(15) . ?
N6 C38 1.356(14) . ?
C1 C2 1.369(13) . ?
C2 C3 1.347(14) . ?
C3 C4 1.414(13) . ?
C4 C5 1.404(13) . ?
C4 C11 1.409(14) . ?
C5 C6 1.431(13) . ?
C6 C7 1.382(13) . ?
C7 C8 1.380(13) . ?
C7 C12 1.451(13) . ?
C8 C9 1.357(14) . ?
C9 C10 1.390(14) . ?
C11 C12 1.358(13) . ?
C13 C14 1.483(17) . ?
C15 C16 1.56(2) . ?
C17 C18 1.47(2) . ?
C19 C20 1.491(15) . ?
C21 C22 1.469(14) . ?
C23 C24 1.375(15) . ?
C24 C25 1.340(18) . ?
C25 C26 1.377(17) . ?
C26 C27 1.352(16) . ?
C27 C28 1.514(16) . ?
C28 C29 1.408(16) . ?
C29 C30 1.39(2) . ?
C30 C31 1.38(2) . ?
C31 C32 1.389(16) . ?
C33 C34 1.422(16) . ?
C34 C35 1.390(19) . ?
C35 C36 1.340(18) . ?
C36 C37 1.392(16) . ?
C37 C38 1.470(16) . ?
C38 C39 1.393(15) . ?
C39 C40 1.368(19) . ?
C40 C41 1.381(19) . ?
C41 C42 1.356(16) . ?
N7 C43 1.23(2) . ?
C43 C44 1.33(3) . ?
O14 O14' 1.45(5) . ?
O14' O14' 1.75(8) 2_647 ?
Cl1 O7' 1.365(14) . ?
Cl1 O5 1.383(12) . ?
Cl1 O7 1.387(13) . ?
Cl1 O8' 1.396(15) . ?
Cl1 O6 1.398(13) . ?
Cl1 O5' 1.423(13) . ?
Cl1 O6' 1.436(13) . ?
Cl1 O8 1.438(12) . ?
Cl2 O12' 1.367(15) . ?
Cl2 O11 1.402(15) . ?
Cl2 O10 1.408(15) . ?
Cl2 O11' 1.413(16) . ?
Cl2 O9' 1.424(15) . ?
Cl2 O12 1.436(14) . ?
Cl2 O9 1.437(14) . ?
Cl2 O10' 1.459(15) . ?
