#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:20:35 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/93/7039304.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_7039304
loop_
_publ_author_name
'Salpage, Sahan R.'
'Paul, Avishek'
'Som, Bozumeh'
'Banerjee, Tanmay'
'Hanson, Kenneth'
'Smith, Mark D.'
'Vannucci, Aaron K.'
'Shimizu, Linda S.'
_publ_section_title
;
 Structural, electrochemical and photophysical properties of an exocyclic
 di-ruthenium complex and its application as a photosensitizer.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9601
_journal_page_last               9607
_journal_paper_doi               10.1039/c6dt01377e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C66 H56 N16 O2 Ru2, 4(Cl), 6(H2 O)'
_chemical_formula_sum            'C66 H68 Cl4 N16 O8 Ru2'
_chemical_formula_weight         1557.30
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-08-24
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.976(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.283(4)
_cell_length_b                   12.976(2)
_cell_length_c                   22.649(4)
_cell_measurement_reflns_used    3647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.535
_cell_measurement_theta_min      2.317
_cell_volume                     6381.6(19)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31245
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.83
_diffrn_source                   'sealed tube'
_diffrn_source_current           37.0
_diffrn_source_power             1.739
_diffrn_source_target            Mo
_diffrn_source_voltage           47.0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0472
_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)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                4643
_reflns_number_total             6574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01377e2.cif
_cod_data_source_block           srs193m
_cod_depositor_comments          'Adding full bibliography for 7039304.cif.'
_cod_original_cell_volume        6381.5(19)
_cod_database_code               7039304
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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
Ru1 Ru 0.343709(15) 0.34642(3) 0.273928(15) 0.02014(11) Uani 1 1 d .
O1 O 0.63885(14) 0.2867(2) 0.44836(13) 0.0296(7) Uani 1 1 d .
N1 N 0.68089(18) 0.1319(3) 0.48139(17) 0.0261(9) Uani 1 1 d .
H1 H 0.6730(19) 0.075(3) 0.4891(18) 0.015(12) Uiso 1 1 d .
N2 N 0.58443(17) 0.1763(3) 0.49375(17) 0.0254(9) Uani 1 1 d .
H2 H 0.5824(19) 0.117(3) 0.5039(18) 0.016(12) Uiso 1 1 d .
N3 N 0.41406(15) 0.2571(3) 0.32327(15) 0.0194(8) Uani 1 1 d .
N4 N 0.33737(15) 0.2173(3) 0.21970(15) 0.0200(8) Uani 1 1 d .
N5 N 0.26435(15) 0.4088(3) 0.22162(15) 0.0217(8) Uani 1 1 d .
N6 N 0.28042(16) 0.2948(3) 0.32053(16) 0.0229(8) Uani 1 1 d .
N7 N 0.36261(15) 0.4806(3) 0.32366(15) 0.0222(8) Uani 1 1 d .
N8 N 0.39918(16) 0.4224(3) 0.22560(15) 0.0244(8) Uani 1 1 d .
C1 C 0.6347(2) 0.2026(3) 0.47275(18) 0.0232(10) Uani 1 1 d .
C2 C 0.52752(19) 0.2336(3) 0.47522(18) 0.0259(10) Uani 1 1 d .
H2C H 0.5370 0.3082 0.4780 0.031 Uiso 1 1 calc R
H2D H 0.5009 0.2185 0.5038 0.031 Uiso 1 1 calc R
C3 C 0.44956(18) 0.2771(3) 0.37934(18) 0.0212(9) Uani 1 1 d .
H3 H 0.4447 0.3416 0.3975 0.025 Uiso 1 1 calc R
C4 C 0.49216(19) 0.2089(3) 0.41112(19) 0.0241(10) Uani 1 1 d .
C5 C 0.5002(2) 0.1160(3) 0.3839(2) 0.0271(10) Uani 1 1 d .
H5 H 0.5299 0.0679 0.4041 0.032 Uiso 1 1 calc R
C6 C 0.46502(19) 0.0940(3) 0.32735(19) 0.0255(10) Uani 1 1 d .
H6 H 0.4705 0.0306 0.3083 0.031 Uiso 1 1 calc R
C7 C 0.42183(18) 0.1638(3) 0.29825(18) 0.0211(9) Uani 1 1 d .
C8 C 0.38084(18) 0.1448(3) 0.23863(18) 0.0200(9) Uani 1 1 d .
C9 C 0.38715(19) 0.0610(3) 0.20241(19) 0.0235(10) Uani 1 1 d .
H9 H 0.4164 0.0087 0.2176 0.028 Uiso 1 1 calc R
C10 C 0.35118(19) 0.0535(3) 0.14461(19) 0.0250(10) Uani 1 1 d .
H10 H 0.3555 -0.0034 0.1195 0.030 Uiso 1 1 calc R
C11 C 0.30831(19) 0.1307(3) 0.12355(19) 0.0228(10) Uani 1 1 d .
C12 C 0.30206(18) 0.2081(3) 0.16336(19) 0.0230(10) Uani 1 1 d .
H12 H 0.2708 0.2582 0.1502 0.028 Uiso 1 1 calc R
C13 C 0.2755(2) 0.1359(3) 0.05730(19) 0.0263(10) Uani 1 1 d .
H13A H 0.2464 0.0775 0.0476 0.032 Uiso 1 1 calc R
H13B H 0.2515 0.2007 0.0496 0.032 Uiso 1 1 calc R
C21 C 0.2606(2) 0.4616(3) 0.16983(19) 0.0276(10) Uani 1 1 d .
H21 H 0.2974 0.4848 0.1595 0.033 Uiso 1 1 calc R
C22 C 0.2048(2) 0.4831(3) 0.1313(2) 0.0316(11) Uani 1 1 d .
H22 H 0.2032 0.5203 0.0949 0.038 Uiso 1 1 calc R
C23 C 0.1513(2) 0.4500(4) 0.1462(2) 0.0361(12) Uani 1 1 d .
H23 H 0.1124 0.4624 0.1197 0.043 Uiso 1 1 calc R
C24 C 0.1553(2) 0.3990(4) 0.1999(2) 0.0326(11) Uani 1 1 d .
H24 H 0.1189 0.3776 0.2116 0.039 Uiso 1 1 calc R
C25 C 0.2114(2) 0.3789(3) 0.2365(2) 0.0248(10) Uani 1 1 d .
C26 C 0.2207(2) 0.3213(3) 0.2949(2) 0.0289(11) Uani 1 1 d .
C27 C 0.1731(2) 0.2976(4) 0.3229(2) 0.0351(12) Uani 1 1 d .
H27 H 0.1318 0.3154 0.3044 0.042 Uiso 1 1 calc R
C28 C 0.1867(2) 0.2478(4) 0.3783(2) 0.0393(13) Uani 1 1 d .
H28 H 0.1546 0.2316 0.3983 0.047 Uiso 1 1 calc R
C29 C 0.2455(2) 0.2220(4) 0.4041(2) 0.0379(12) Uani 1 1 d .
H29 H 0.2555 0.1884 0.4424 0.045 Uiso 1 1 calc R
C30 C 0.2908(2) 0.2458(4) 0.3733(2) 0.0355(12) Uani 1 1 d .
H30 H 0.3319 0.2258 0.3911 0.043 Uiso 1 1 calc R
C31 C 0.3498(2) 0.5018(4) 0.3775(2) 0.0301(11) Uani 1 1 d .
H31 H 0.3296 0.4510 0.3962 0.036 Uiso 1 1 calc R
C32 C 0.3650(2) 0.5957(4) 0.4069(2) 0.0312(11) Uani 1 1 d .
H32 H 0.3560 0.6079 0.4454 0.037 Uiso 1 1 calc R
C33 C 0.3928(2) 0.6694(4) 0.3799(2) 0.0347(12) Uani 1 1 d .
H33 H 0.4029 0.7343 0.3990 0.042 Uiso 1 1 calc R
C34 C 0.4063(2) 0.6498(3) 0.3251(2) 0.0307(11) Uani 1 1 d .
H34 H 0.4255 0.7009 0.3057 0.037 Uiso 1 1 calc R
C35 C 0.3916(2) 0.5551(3) 0.29823(19) 0.0249(10) Uani 1 1 d .
C36 C 0.4096(2) 0.5245(3) 0.2417(2) 0.0283(11) Uani 1 1 d .
C37 C 0.4350(2) 0.5912(4) 0.2058(2) 0.0343(12) Uani 1 1 d .
H37 H 0.4418 0.6614 0.2172 0.041 Uiso 1 1 calc R
C38 C 0.4503(2) 0.5552(4) 0.1537(2) 0.0362(12) Uani 1 1 d .
H38 H 0.4657 0.6009 0.1278 0.043 Uiso 1 1 calc R
C39 C 0.4430(2) 0.4529(4) 0.1401(2) 0.0314(11) Uani 1 1 d .
H39 H 0.4550 0.4256 0.1056 0.038 Uiso 1 1 calc R
C40 C 0.41775(19) 0.3895(4) 0.1773(2) 0.0294(11) Uani 1 1 d .
H40 H 0.4135 0.3182 0.1676 0.035 Uiso 1 1 calc R
Cl1 Cl 0.61133(6) 0.90766(10) 0.49387(6) 0.0439(3) Uani 1 1 d .
Cl2 Cl 0.5000 0.5000 0.5000 0.0456(5) Uani 1 2 d S
Cl3 Cl 0.5000 0.84919(11) 0.2500 0.0245(3) Uani 1 2 d S
O2 O 0.68995(16) 0.5016(3) 0.45303(16) 0.0515(10) Uani 1 1 d .
H2A H 0.6754 0.4409 0.4479 0.077 Uiso 1 1 d R
H2B H 0.6609 0.5396 0.4592 0.077 Uiso 1 1 d R
O3 O 0.61333(18) 0.6474(4) 0.49633(17) 0.0544(10) Uani 1 1 d .
H3A H 0.5811 0.6106 0.4858 0.09(3) Uiso 1 1 d R
H3B H 0.6033 0.7093 0.4865 0.08(3) Uiso 1 1 d R
O4 O 0.4983(2) 0.8469(3) 0.3889(2) 0.0732(14) Uani 1 1 d .
H4A H 0.5329 0.8565 0.4132 0.10(3) Uiso 1 1 d R
H4B H 0.5099 0.8417 0.3558 0.12(3) Uiso 1 1 d R
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'
Cl Cl 0.1484 0.1585 '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'
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
N3 Ru1 N7 98.09(13) . .
N3 Ru1 N8 94.72(13) . .
N4 Ru1 N3 78.97(13) . .
N4 Ru1 N7 170.97(13) . .
N4 Ru1 N8 92.36(13) . .
N5 Ru1 N3 168.84(13) . .
N5 Ru1 N4 92.37(13) . .
N5 Ru1 N7 91.50(13) . .
N5 Ru1 N8 92.64(13) . .
N6 Ru1 N3 93.69(13) . .
N6 Ru1 N4 94.47(13) . .
N6 Ru1 N5 79.86(14) . .
N6 Ru1 N7 94.24(14) . .
N6 Ru1 N8 170.04(13) . .
N7 Ru1 N8 79.31(13) . .
C1 N1 H1 118(3) . .
C1 N1 C13 118.5(4) . 2_655
C13 N1 H1 112(3) 2_655 .
C1 N2 H2 116(3) . .
C1 N2 C2 120.5(4) . .
C2 N2 H2 118(3) . .
C3 N3 Ru1 127.5(3) . .
C3 N3 C7 117.1(3) . .
C7 N3 Ru1 115.2(3) . .
C8 N4 Ru1 115.4(3) . .
C12 N4 Ru1 125.7(3) . .
C12 N4 C8 117.7(4) . .
C21 N5 Ru1 125.3(3) . .
C21 N5 C25 118.4(4) . .
C25 N5 Ru1 115.3(3) . .
C26 N6 Ru1 114.5(3) . .
C30 N6 Ru1 128.1(3) . .
C30 N6 C26 117.2(4) . .
C31 N7 Ru1 127.6(3) . .
C31 N7 C35 117.2(4) . .
C35 N7 Ru1 115.2(3) . .
C36 N8 Ru1 113.7(3) . .
C40 N8 Ru1 128.0(3) . .
C40 N8 C36 117.6(4) . .
O1 C1 N1 122.0(4) . .
O1 C1 N2 122.0(4) . .
N2 C1 N1 115.9(4) . .
N2 C2 H2C 108.8 . .
N2 C2 H2D 108.8 . .
N2 C2 C4 113.6(3) . .
H2C C2 H2D 107.7 . .
C4 C2 H2C 108.8 . .
C4 C2 H2D 108.8 . .
N3 C3 H3 118.2 . .
N3 C3 C4 123.6(4) . .
C4 C3 H3 118.2 . .
C3 C4 C2 120.8(4) . .
C3 C4 C5 118.0(4) . .
C5 C4 C2 121.2(4) . .
C4 C5 H5 120.2 . .
C6 C5 C4 119.5(4) . .
C6 C5 H5 120.2 . .
C5 C6 H6 120.0 . .
C5 C6 C7 120.1(4) . .
C7 C6 H6 120.0 . .
N3 C7 C6 121.7(4) . .
N3 C7 C8 114.8(4) . .
C6 C7 C8 123.5(4) . .
N4 C8 C7 115.3(4) . .
N4 C8 C9 121.3(4) . .
C9 C8 C7 123.3(4) . .
C8 C9 H9 119.9 . .
C10 C9 C8 120.2(4) . .
C10 C9 H9 119.9 . .
C9 C10 H10 120.5 . .
C9 C10 C11 118.9(4) . .
C11 C10 H10 120.5 . .
C10 C11 C13 120.8(4) . .
C12 C11 C10 117.6(4) . .
C12 C11 C13 121.2(4) . .
N4 C12 C11 124.2(4) . .
N4 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
N1 C13 C11 110.9(3) 2_655 .
N1 C13 H13A 109.5 2_655 .
N1 C13 H13B 109.5 2_655 .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 108.0 . .
N5 C21 H21 119.2 . .
N5 C21 C22 121.7(4) . .
C22 C21 H21 119.2 . .
C21 C22 H22 120.3 . .
C21 C22 C23 119.4(4) . .
C23 C22 H22 120.3 . .
C22 C23 H23 120.7 . .
C24 C23 C22 118.7(5) . .
C24 C23 H23 120.7 . .
C23 C24 H24 120.0 . .
C25 C24 C23 120.1(4) . .
C25 C24 H24 120.0 . .
N5 C25 C24 121.8(4) . .
N5 C25 C26 114.1(4) . .
C24 C25 C26 124.2(4) . .
N6 C26 C25 115.4(4) . .
N6 C26 C27 121.4(4) . .
C27 C26 C25 123.2(4) . .
C26 C27 H27 120.5 . .
C28 C27 C26 119.0(5) . .
C28 C27 H27 120.5 . .
C27 C28 H28 120.0 . .
C29 C28 C27 120.1(4) . .
C29 C28 H28 120.0 . .
C28 C29 H29 120.9 . .
C28 C29 C30 118.2(5) . .
C30 C29 H29 120.9 . .
N6 C30 C29 124.1(5) . .
N6 C30 H30 118.0 . .
C29 C30 H30 118.0 . .
N7 C31 H31 118.8 . .
N7 C31 C32 122.5(4) . .
C32 C31 H31 118.8 . .
C31 C32 H32 120.5 . .
C33 C32 C31 119.0(4) . .
C33 C32 H32 120.5 . .
C32 C33 H33 120.2 . .
C32 C33 C34 119.6(5) . .
C34 C33 H33 120.2 . .
C33 C34 H34 120.3 . .
C33 C34 C35 119.4(4) . .
C35 C34 H34 120.3 . .
N7 C35 C34 122.3(4) . .
N7 C35 C36 115.0(4) . .
C34 C35 C36 122.6(4) . .
N8 C36 C35 115.1(4) . .
N8 C36 C37 120.6(4) . .
C37 C36 C35 124.3(4) . .
C36 C37 H37 120.0 . .
C38 C37 C36 120.0(5) . .
C38 C37 H37 120.0 . .
C37 C38 H38 120.6 . .
C39 C38 C37 118.7(5) . .
C39 C38 H38 120.6 . .
C38 C39 H39 120.4 . .
C38 C39 C40 119.1(4) . .
C40 C39 H39 120.4 . .
N8 C40 C39 123.7(4) . .
N8 C40 H40 118.1 . .
C39 C40 H40 118.1 . .
H2A O2 H2B 106.2 . .
H3A O3 H3B 107.6 . .
H4A O4 H4B 100.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.064(3) .
Ru1 N4 2.064(3) .
Ru1 N5 2.060(3) .
Ru1 N6 2.054(3) .
Ru1 N7 2.065(3) .
Ru1 N8 2.075(3) .
O1 C1 1.235(5) .
N1 H1 0.79(4) .
N1 C1 1.360(6) .
N1 C13 1.449(5) 2_655
N2 H2 0.81(4) .
N2 C1 1.356(5) .
N2 C2 1.449(5) .
N3 C3 1.362(5) .
N3 C7 1.365(5) .
N4 C8 1.349(5) .
N4 C12 1.346(5) .
N5 C21 1.345(5) .
N5 C25 1.355(5) .
N6 C26 1.370(5) .
N6 C30 1.329(6) .
N7 C31 1.341(5) .
N7 C35 1.361(5) .
N8 C36 1.380(5) .
N8 C40 1.325(5) .
C2 H2C 0.9900 .
C2 H2D 0.9900 .
C2 C4 1.522(6) .
C3 H3 0.9500 .
C3 C4 1.377(6) .
C4 C5 1.384(6) .
C5 H5 0.9500 .
C5 C6 1.373(6) .
C6 H6 0.9500 .
C6 C7 1.377(6) .
C7 C8 1.471(6) .
C8 C9 1.388(6) .
C9 H9 0.9500 .
C9 C10 1.376(6) .
C10 H10 0.9500 .
C10 C11 1.393(6) .
C11 C12 1.377(6) .
C11 C13 1.516(6) .
C12 H12 0.9500 .
C13 N1 1.449(5) 2_655
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C21 H21 0.9500 .
C21 C22 1.378(6) .
C22 H22 0.9500 .
C22 C23 1.378(6) .
C23 H23 0.9500 .
C23 C24 1.370(7) .
C24 H24 0.9500 .
C24 C25 1.361(6) .
C25 C26 1.494(6) .
C26 C27 1.387(6) .
C27 H27 0.9500 .
C27 C28 1.384(7) .
C28 H28 0.9500 .
C28 C29 1.351(7) .
C29 H29 0.9500 .
C29 C30 1.385(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C31 C32 1.393(6) .
C32 H32 0.9500 .
C32 C33 1.360(7) .
C33 H33 0.9500 .
C33 C34 1.363(6) .
C34 H34 0.9500 .
C34 C35 1.378(6) .
C35 C36 1.479(6) .
C36 C37 1.390(6) .
C37 H37 0.9500 .
C37 C38 1.383(6) .
C38 H38 0.9500 .
C38 C39 1.365(6) .
C39 H39 0.9500 .
C39 C40 1.383(6) .
C40 H40 0.9500 .
Cl2 Cl2 0.0000 5_666
Cl3 Cl3 0.000(3) 2_655
O2 H2A 0.8500 .
O2 H2B 0.8499 .
O3 H3A 0.8501 .
O3 H3B 0.8501 .
O4 H4A 0.8498 .
O4 H4B 0.8500 .
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
N1 H1 Cl1 0.79(4) 2.58(4) 3.338(4) 161(4) 1_545
N2 H2 Cl1 0.81(4) 2.81(4) 3.537(4) 150(4) 1_545
O2 H2A O1 0.85 2.16 3.006(5) 172.0 .
O2 H2B O3 0.85 2.05 2.865(5) 161.5 .
O3 H3A Cl2 0.85 2.39 3.184(4) 156.6 5_666
O3 H3A Cl2 0.85 2.39 3.184(4) 156.6 .
O3 H3B Cl1 0.85 2.58 3.377(5) 156.1 .
O4 H4A Cl1 0.85 2.32 3.150(5) 164.5 .
O4 H4B Cl3 0.85 2.36 3.155(5) 156.5 2_655
O4 H4B Cl3 0.85 2.36 3.155(5) 156.5 .
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_4
Ru1 N3 C3 C4 174.3(3) . .
Ru1 N3 C7 C6 -176.9(3) . .
Ru1 N3 C7 C8 3.1(4) . .
Ru1 N4 C8 C7 6.4(4) . .
Ru1 N4 C8 C9 -171.1(3) . .
Ru1 N4 C12 C11 165.5(3) . .
Ru1 N5 C21 C22 166.8(3) . .
Ru1 N5 C25 C24 -168.3(3) . .
Ru1 N5 C25 C26 10.5(4) . .
Ru1 N6 C26 C25 2.5(5) . .
Ru1 N6 C26 C27 -176.0(3) . .
Ru1 N6 C30 C29 173.9(4) . .
Ru1 N7 C31 C32 179.9(3) . .
Ru1 N7 C35 C34 178.6(3) . .
Ru1 N7 C35 C36 -4.9(5) . .
Ru1 N8 C36 C35 12.9(5) . .
Ru1 N8 C36 C37 -166.9(3) . .
Ru1 N8 C40 C39 165.1(3) . .
N2 C2 C4 C3 -158.5(4) . .
N2 C2 C4 C5 23.7(6) . .
N3 Ru1 N4 C8 -3.7(3) . .
N3 Ru1 N4 C12 -170.7(3) . .
N3 Ru1 N5 C21 -120.9(7) . .
N3 Ru1 N5 C25 48.1(8) . .
N3 Ru1 N6 C26 -168.5(3) . .
N3 Ru1 N6 C30 16.2(4) . .
N3 Ru1 N7 C31 -77.4(3) . .
N3 Ru1 N7 C35 102.4(3) . .
N3 Ru1 N8 C36 -109.3(3) . .
N3 Ru1 N8 C40 80.9(4) . .
N3 C3 C4 C2 -176.3(4) . .
N3 C3 C4 C5 1.6(6) . .
N3 C7 C8 N4 -6.3(5) . .
N3 C7 C8 C9 171.1(4) . .
N4 Ru1 N3 C3 -174.1(3) . .
N4 Ru1 N3 C7 0.1(3) . .
N4 Ru1 N5 C21 -82.1(3) . .
N4 Ru1 N5 C25 86.9(3) . .
N4 Ru1 N6 C26 -89.3(3) . .
N4 Ru1 N6 C30 95.4(4) . .
N4 Ru1 N8 C36 171.6(3) . .
N4 Ru1 N8 C40 1.8(4) . .
N4 C8 C9 C10 3.8(6) . .
N5 Ru1 N3 C3 -134.4(6) . .
N5 Ru1 N3 C7 39.7(8) . .
N5 Ru1 N4 C8 -176.6(3) . .
N5 Ru1 N4 C12 16.4(3) . .
N5 Ru1 N6 C26 2.3(3) . .
N5 Ru1 N6 C30 -173.0(4) . .
N5 Ru1 N7 C31 96.9(3) . .
N5 Ru1 N7 C35 -83.3(3) . .
N5 Ru1 N8 C36 79.1(3) . .
N5 Ru1 N8 C40 -90.7(4) . .
N5 C21 C22 C23 0.2(7) . .
N5 C25 C26 N6 -8.5(5) . .
N5 C25 C26 C27 169.9(4) . .
N6 Ru1 N3 C3 -80.2(3) . .
N6 Ru1 N3 C7 94.0(3) . .
N6 Ru1 N4 C8 -96.6(3) . .
N6 Ru1 N4 C12 96.4(3) . .
N6 Ru1 N5 C21 -176.2(4) . .
N6 Ru1 N5 C25 -7.2(3) . .
N6 Ru1 N7 C31 17.0(4) . .
N6 Ru1 N7 C35 -163.2(3) . .
N6 C26 C27 C28 1.0(7) . .
N7 Ru1 N3 C3 14.6(3) . .
N7 Ru1 N3 C7 -171.2(3) . .
N7 Ru1 N5 C21 89.7(3) . .
N7 Ru1 N5 C25 -101.3(3) . .
N7 Ru1 N6 C26 93.1(3) . .
N7 Ru1 N6 C30 -82.2(4) . .
N7 Ru1 N8 C36 -11.9(3) . .
N7 Ru1 N8 C40 178.2(4) . .
N7 C31 C32 C33 1.2(7) . .
N7 C35 C36 N8 -5.4(5) . .
N7 C35 C36 C37 174.4(4) . .
N8 Ru1 N3 C3 94.4(3) . .
N8 Ru1 N3 C7 -91.4(3) . .
N8 Ru1 N4 C8 90.7(3) . .
N8 Ru1 N4 C12 -76.4(3) . .
N8 Ru1 N5 C21 10.3(3) . .
N8 Ru1 N5 C25 179.4(3) . .
N8 Ru1 N7 C31 -170.7(4) . .
N8 Ru1 N7 C35 9.1(3) . .
N8 C36 C37 C38 -0.3(7) . .
C1 N2 C2 C4 75.9(5) . .
C2 N2 C1 O1 15.6(6) . .
C2 N2 C1 N1 -165.8(4) . .
C2 C4 C5 C6 176.3(4) . .
C3 N3 C7 C6 -2.1(6) . .
C3 N3 C7 C8 177.9(3) . .
C3 C4 C5 C6 -1.5(6) . .
C4 C5 C6 C7 -0.3(7) . .
C5 C6 C7 N3 2.2(6) . .
C5 C6 C7 C8 -177.9(4) . .
C6 C7 C8 N4 173.8(4) . .
C6 C7 C8 C9 -8.8(6) . .
C7 N3 C3 C4 0.2(6) . .
C7 C8 C9 C10 -173.4(4) . .
C8 N4 C12 C11 -1.3(6) . .
C8 C9 C10 C11 -0.5(6) . .
C9 C10 C11 C12 -3.4(6) . .
C9 C10 C11 C13 169.5(4) . .
C10 C11 C12 N4 4.5(6) . .
C10 C11 C13 N1 -51.1(5) . 2_655
C12 N4 C8 C7 174.5(3) . .
C12 N4 C8 C9 -2.9(6) . .
C12 C11 C13 N1 121.5(4) . 2_655
C13 N1 C1 O1 -23.5(6) 2_655 .
C13 N1 C1 N2 157.9(4) 2_655 .
C13 C11 C12 N4 -168.4(4) . .
C21 N5 C25 C24 1.5(6) . .
C21 N5 C25 C26 -179.7(4) . .
C21 C22 C23 C24 1.7(7) . .
C22 C23 C24 C25 -2.1(7) . .
C23 C24 C25 N5 0.5(7) . .
C23 C24 C25 C26 -178.2(4) . .
C24 C25 C26 N6 170.2(4) . .
C24 C25 C26 C27 -11.4(7) . .
C25 N5 C21 C22 -1.9(6) . .
C25 C26 C27 C28 -177.3(4) . .
C26 N6 C30 C29 -1.3(7) . .
C26 C27 C28 C29 -0.6(8) . .
C27 C28 C29 C30 -0.7(8) . .
C28 C29 C30 N6 1.7(8) . .
C30 N6 C26 C25 178.3(4) . .
C30 N6 C26 C27 -0.1(6) . .
C31 N7 C35 C34 -1.6(6) . .
C31 N7 C35 C36 174.9(4) . .
C31 C32 C33 C34 -1.1(7) . .
C32 C33 C34 C35 -0.3(7) . .
C33 C34 C35 N7 1.7(7) . .
C33 C34 C35 C36 -174.5(4) . .
C34 C35 C36 N8 171.1(4) . .
C34 C35 C36 C37 -9.1(7) . .
C35 N7 C31 C32 0.1(6) . .
C35 C36 C37 C38 179.9(4) . .
C36 N8 C40 C39 -4.5(6) . .
C36 C37 C38 C39 -3.3(7) . .
C37 C38 C39 C40 3.1(7) . .
C38 C39 C40 N8 0.9(7) . .
C40 N8 C36 C35 -176.1(4) . .
C40 N8 C36 C37 4.1(6) . .
