#------------------------------------------------------------------------------
#$Date: 2018-01-25 08:30:30 +0200 (Thu, 25 Jan 2018) $
#$Revision: 205629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/00/7230025.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_7230025
loop_
_publ_author_name
'Xu, Lei'
'Li, Shasha'
'Jiang, Liping'
'Zhang, Guofang'
'Zhang, Weiqiang'
'Gao, Ziwei'
_publ_section_title
;
 Electronic and steric effects of substituents in
 1,3-diphenylprop-2-yn-1-one during its reaction with Ru3(CO)12
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4354
_journal_paper_doi               10.1039/C7RA13626A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C73.5 H47 Cl3 N4 O16 Ru4'
_chemical_formula_weight         1752.78
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-15 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.0110(10)
_cell_angle_beta                 91.4680(10)
_cell_angle_gamma                108.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5941(5)
_cell_length_b                   17.5267(8)
_cell_length_c                   19.7395(9)
_cell_measurement_reflns_used    103493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.32
_cell_volume                     3458.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            144296
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5730
_refine_diff_density_max         2.341
_refine_diff_density_min         -2.117
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         13571
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²+11.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12615
_reflns_number_total             13571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra13626a2.cif
_cod_data_source_block           1_CCDC5
_cod_original_formula_sum        'C73.50 H47 Cl3 N4 O16 Ru4'
_cod_database_code               7230025
_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_min   0.834
_shelx_estimated_absorpt_t_max   0.885
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
Ru1 Ru 0.52750(2) 0.51501(2) 0.37741(2) 0.01671(6) Uani 1 1 d . . .
Ru2 Ru 0.57116(2) 0.62249(2) 0.30599(2) 0.01758(6) Uani 1 1 d . . .
Ru3 Ru 0.07904(2) 1.00438(2) 0.37157(2) 0.01861(6) Uani 1 1 d . . .
Ru4 Ru 0.23770(2) 1.09877(2) 0.30998(2) 0.01725(6) Uani 1 1 d . . .
C1 C 0.7342(3) 0.4208(2) 0.14556(17) 0.0223(6) Uani 1 1 d . . .
C2 C 0.7974(3) 0.4034(2) 0.08366(18) 0.0283(7) Uani 1 1 d . . .
C3 C 0.8068(3) 0.3192(3) 0.0491(2) 0.0356(9) Uani 1 1 d . . .
H3 H 0.8466 0.3063 0.0080 0.043 Uiso 1 1 calc R U .
C4 C 0.7590(3) 0.2558(2) 0.0743(2) 0.0380(9) Uani 1 1 d . . .
H4 H 0.7665 0.2006 0.0501 0.046 Uiso 1 1 calc R U .
C5 C 0.6989(3) 0.2726(2) 0.1361(2) 0.0342(8) Uani 1 1 d . . .
H5 H 0.6675 0.2294 0.1536 0.041 Uiso 1 1 calc R U .
C6 C 0.6869(3) 0.3537(2) 0.17041(19) 0.0258(7) Uani 1 1 d . . .
H6 H 0.6464 0.3649 0.2113 0.031 Uiso 1 1 calc R U .
C7 C 0.7115(3) 0.5044(2) 0.18010(17) 0.0219(6) Uani 1 1 d . . .
C8 C 0.6297(3) 0.50966(18) 0.23940(16) 0.0177(6) Uani 1 1 d . . .
C9 C 0.6683(3) 0.52852(19) 0.31468(16) 0.0190(6) Uani 1 1 d . . .
C10 C 0.8024(3) 0.5540(2) 0.34169(17) 0.0232(6) Uani 1 1 d . . .
C11 C 0.8388(3) 0.5117(3) 0.3805(2) 0.0322(8) Uani 1 1 d . . .
H11 H 0.7796 0.4689 0.3901 0.039 Uiso 1 1 calc R U .
C12 C 0.9636(4) 0.5329(3) 0.4052(2) 0.0443(10) Uani 1 1 d . . .
H12 H 0.9868 0.5033 0.4302 0.053 Uiso 1 1 calc R U .
C13 C 1.0524(4) 0.5972(3) 0.3928(3) 0.0472(10) Uani 1 1 d . . .
H13 H 1.1352 0.6116 0.4100 0.057 Uiso 1 1 calc R U .
C14 C 1.0177(4) 0.6404(3) 0.3547(2) 0.0415(9) Uani 1 1 d . . .
H14 H 1.0773 0.6841 0.3464 0.050 Uiso 1 1 calc R U .
C15 C 0.8942(3) 0.6187(2) 0.3288(2) 0.0302(7) Uani 1 1 d . . .
H15 H 0.8719 0.6474 0.3026 0.036 Uiso 1 1 calc R U .
C16 C 0.3983(3) 0.3641(2) 0.08603(16) 0.0181(6) Uani 1 1 d . . .
C17 C 0.3706(3) 0.3365(2) 0.00746(17) 0.0220(6) Uani 1 1 d . . .
C18 C 0.3248(3) 0.2446(2) -0.03881(18) 0.0263(7) Uani 1 1 d . . .
H18 H 0.3094 0.2253 -0.0903 0.032 Uiso 1 1 calc R U .
C19 C 0.3027(3) 0.1836(2) -0.00918(19) 0.0265(7) Uani 1 1 d . . .
H19 H 0.2701 0.1236 -0.0408 0.032 Uiso 1 1 calc R U .
C20 C 0.3285(3) 0.2103(2) 0.06807(19) 0.0258(7) Uani 1 1 d . . .
H20 H 0.3130 0.1686 0.0879 0.031 Uiso 1 1 calc R U .
C21 C 0.3773(3) 0.2991(2) 0.11405(17) 0.0215(6) Uani 1 1 d . . .
H21 H 0.3970 0.3169 0.1652 0.026 Uiso 1 1 calc R U .
C22 C 0.4477(3) 0.4583(2) 0.13638(16) 0.0191(6) Uani 1 1 d . . .
C23 C 0.4973(3) 0.48402(18) 0.21741(16) 0.0172(6) Uani 1 1 d . . .
C24 C 0.4273(3) 0.48123(18) 0.27447(16) 0.0173(6) Uani 1 1 d . . .
C25 C 0.2907(3) 0.4539(2) 0.25701(16) 0.0201(6) Uani 1 1 d . . .
C26 C 0.2163(3) 0.3890(2) 0.27713(18) 0.0261(7) Uani 1 1 d . . .
H26 H 0.2527 0.3640 0.3013 0.031 Uiso 1 1 calc R U .
C27 C 0.0890(3) 0.3614(2) 0.2616(2) 0.0324(8) Uani 1 1 d . . .
H27 H 0.0410 0.3172 0.2744 0.039 Uiso 1 1 calc R U .
C28 C 0.0329(3) 0.3988(2) 0.2273(2) 0.0323(8) Uani 1 1 d . . .
H28 H -0.0525 0.3811 0.2181 0.039 Uiso 1 1 calc R U .
C29 C 0.1049(3) 0.4629(2) 0.20686(19) 0.0312(8) Uani 1 1 d . . .
H29 H 0.0676 0.4880 0.1833 0.037 Uiso 1 1 calc R U .
C30 C 0.2322(3) 0.4901(2) 0.22119(18) 0.0253(7) Uani 1 1 d . . .
H30 H 0.2794 0.5329 0.2068 0.030 Uiso 1 1 calc R U .
C31 C 0.5043(3) 0.4019(2) 0.37379(17) 0.0239(7) Uani 1 1 d . . .
C32 C 0.6438(3) 0.5827(2) 0.47032(18) 0.0268(7) Uani 1 1 d . . .
C33 C 0.3918(3) 0.5364(2) 0.42917(18) 0.0261(7) Uani 1 1 d . . .
C34 C 0.6124(3) 0.6839(2) 0.24137(18) 0.0281(7) Uani 1 1 d . . .
C35 C 0.4422(4) 0.6661(2) 0.3409(2) 0.0337(8) Uani 1 1 d . . .
C36 C 0.6901(3) 0.7120(2) 0.39075(18) 0.0262(7) Uani 1 1 d . . .
C37 C 0.2971(3) 0.8317(2) 0.17317(17) 0.0230(6) Uani 1 1 d . . .
C38 C 0.3716(3) 0.7961(2) 0.12166(18) 0.0292(7) Uani 1 1 d . . .
C39 C 0.3647(4) 0.7089(3) 0.1046(2) 0.0387(9) Uani 1 1 d . . .
H39 H 0.4134 0.6848 0.0720 0.046 Uiso 1 1 calc R U .
C40 C 0.2883(4) 0.6587(3) 0.1345(2) 0.0436(10) Uani 1 1 d . . .
H40 H 0.2862 0.6013 0.1221 0.052 Uiso 1 1 calc R U .
C41 C 0.2129(4) 0.6920(3) 0.1836(2) 0.0395(9) Uani 1 1 d . . .
H41 H 0.1600 0.6571 0.2032 0.047 Uiso 1 1 calc R U .
C42 C 0.2190(3) 0.7773(2) 0.20197(18) 0.0293(7) Uani 1 1 d . . .
H42 H 0.1695 0.7999 0.2347 0.035 Uiso 1 1 calc R U .
C43 C 0.3034(3) 0.9230(2) 0.19430(17) 0.0222(6) Uani 1 1 d . . .
C44 C 0.2181(3) 0.95650(19) 0.24631(17) 0.0188(6) Uani 1 1 d . . .
C45 C 0.2212(3) 0.96893(19) 0.32169(17) 0.0195(6) Uani 1 1 d . . .
C46 C 0.3197(3) 0.9523(2) 0.35769(17) 0.0226(6) Uani 1 1 d . . .
C47 C 0.2859(4) 0.8987(2) 0.39675(18) 0.0289(7) Uani 1 1 d . . .
H47 H 0.2040 0.8776 0.4020 0.035 Uiso 1 1 calc R U .
C48 C 0.3724(4) 0.8772(2) 0.4274(2) 0.0367(9) Uani 1 1 d . . .
H48 H 0.3485 0.8415 0.4528 0.044 Uiso 1 1 calc R U .
C49 C 0.4937(4) 0.9081(3) 0.4205(2) 0.0424(10) Uani 1 1 d . . .
H49 H 0.5516 0.8928 0.4408 0.051 Uiso 1 1 calc R U .
C50 C 0.5298(4) 0.9620(3) 0.3834(2) 0.0383(9) Uani 1 1 d . . .
H50 H 0.6123 0.9839 0.3796 0.046 Uiso 1 1 calc R U .
C51 C 0.4431(3) 0.9837(2) 0.35179(19) 0.0291(7) Uani 1 1 d . . .
H51 H 0.4680 1.0194 0.3265 0.035 Uiso 1 1 calc R U .
C52 C 0.0292(3) 0.8656(2) 0.08285(18) 0.0267(7) Uani 1 1 d . . .
C53 C 0.0008(3) 0.8400(3) 0.00469(19) 0.0348(8) Uani 1 1 d . . .
C54 C -0.0606(3) 0.7492(3) -0.0417(2) 0.0450(11) Uani 1 1 d . . .
H54 H -0.0786 0.7311 -0.0929 0.054 Uiso 1 1 calc R U .
C55 C -0.0941(4) 0.6876(3) -0.0132(2) 0.0461(11) Uani 1 1 d . . .
H55 H -0.1338 0.6283 -0.0452 0.055 Uiso 1 1 calc R U .
C56 C -0.0699(4) 0.7120(3) 0.0629(2) 0.0418(10) Uani 1 1 d . . .
H56 H -0.0937 0.6698 0.0821 0.050 Uiso 1 1 calc R U .
C57 C -0.0099(3) 0.8000(2) 0.1097(2) 0.0308(7) Uani 1 1 d . . .
H57 H 0.0053 0.8165 0.1608 0.037 Uiso 1 1 calc R U .
C58 C 0.0960(3) 0.9581(2) 0.13462(18) 0.0241(7) Uani 1 1 d . . .
C59 C 0.1187(3) 0.97469(19) 0.21619(16) 0.0192(6) Uani 1 1 d . . .
C60 C 0.0379(3) 0.99888(19) 0.26635(17) 0.0206(6) Uani 1 1 d . . .
C61 C -0.0730(3) 1.0128(2) 0.24036(18) 0.0240(6) Uani 1 1 d . . .
C62 C -0.1888(3) 0.9627(2) 0.2474(2) 0.0338(8) Uani 1 1 d . . .
H62 H -0.1943 0.9221 0.2676 0.041 Uiso 1 1 calc R U .
C63 C -0.2953(4) 0.9727(3) 0.2247(2) 0.0435(10) Uani 1 1 d . . .
H63 H -0.3714 0.9385 0.2293 0.052 Uiso 1 1 calc R U .
C64 C -0.2886(4) 1.0335(3) 0.1951(2) 0.0440(10) Uani 1 1 d . . .
H64 H -0.3598 1.0407 0.1803 0.053 Uiso 1 1 calc R U .
C65 C -0.1749(4) 1.0835(3) 0.1877(2) 0.0378(9) Uani 1 1 d . . .
H65 H -0.1700 1.1246 0.1682 0.045 Uiso 1 1 calc R U .
C66 C -0.0684(3) 1.0728(2) 0.20928(19) 0.0281(7) Uani 1 1 d . . .
H66 H 0.0071 1.1059 0.2030 0.034 Uiso 1 1 calc R U .
C67 C -0.0291(3) 0.8901(2) 0.3521(2) 0.0291(7) Uani 1 1 d . . .
C68 C 0.1601(3) 1.0360(2) 0.47145(18) 0.0248(7) Uani 1 1 d . . .
C69 C -0.0279(3) 1.0713(2) 0.4146(2) 0.0295(7) Uani 1 1 d . . .
C70 C 0.3443(4) 1.1427(2) 0.24827(19) 0.0322(8) Uani 1 1 d . . .
C71 C 0.1663(3) 1.1881(2) 0.3387(2) 0.0290(7) Uani 1 1 d . . .
C72 C 0.3574(3) 1.1621(2) 0.39961(18) 0.0242(7) Uani 1 1 d . . .
C73 C 0.8186(5) 0.2357(4) 0.3812(4) 0.0716(16) Uani 1 1 d . . .
H73A H 0.8371 0.1831 0.3520 0.086 Uiso 1 1 calc R U .
H73B H 0.8891 0.2763 0.4201 0.086 Uiso 1 1 calc R U .
C74 C 0.5132(5) 0.0500(6) 0.0418(5) 0.111(7) Uani 0.5 1 d D . P
H74A H 0.5121 0.0539 0.0916 0.134 Uiso 0.5 1 d R U P
H74B H 0.5332 0.1089 0.0451 0.134 Uiso 0.5 1 d R U P
N1 N 0.8504(3) 0.4658(2) 0.05799(18) 0.0420(8) Uani 1 1 d . . .
H1A H 0.8892 0.4535 0.0209 0.050 Uiso 1 1 calc R U .
H1B H 0.8449 0.5175 0.0789 0.050 Uiso 1 1 calc R U .
N2 N 0.3874(3) 0.3947(2) -0.02344(15) 0.0332(7) Uani 1 1 d . . .
H2A H 0.3704 0.3760 -0.0711 0.040 Uiso 1 1 calc R U .
H2B H 0.4153 0.4506 0.0045 0.040 Uiso 1 1 calc R U .
N3 N 0.4460(3) 0.8428(2) 0.08943(18) 0.0375(7) Uani 1 1 d . . .
H3A H 0.4891 0.8192 0.0585 0.045 Uiso 1 1 calc R U .
H3B H 0.4505 0.8962 0.0998 0.045 Uiso 1 1 calc R U .
N4 N 0.0327(3) 0.8999(3) -0.02491(18) 0.0496(9) Uani 1 1 d . . .
H4A H 0.0157 0.8829 -0.0723 0.060 Uiso 1 1 calc R U .
H4B H 0.0701 0.9550 0.0037 0.060 Uiso 1 1 calc R U .
O1 O 0.7485(3) 0.56548(16) 0.16117(14) 0.0351(6) Uani 1 1 d . . .
O2 O 0.4560(2) 0.51745(15) 0.11576(13) 0.0304(5) Uani 1 1 d . . .
O3 O 0.4904(3) 0.33301(16) 0.37029(16) 0.0404(6) Uani 1 1 d . . .
O4 O 0.7127(3) 0.62508(19) 0.52398(14) 0.0457(7) Uani 1 1 d . . .
O5 O 0.3135(3) 0.5522(2) 0.45883(15) 0.0411(6) Uani 1 1 d . . .
O6 O 0.6377(3) 0.72452(17) 0.20795(15) 0.0416(7) Uani 1 1 d . . .
O7 O 0.3612(3) 0.68585(19) 0.3616(2) 0.0561(9) Uani 1 1 d . . .
O8 O 0.7627(3) 0.76052(16) 0.44187(14) 0.0369(6) Uani 1 1 d . . .
O9 O 0.3698(2) 0.97259(17) 0.16988(14) 0.0347(6) Uani 1 1 d . . .
O10 O 0.1299(3) 1.01954(17) 0.11613(14) 0.0361(6) Uani 1 1 d . . .
O11 O -0.0933(3) 0.81876(18) 0.33455(18) 0.0493(8) Uani 1 1 d . . .
O12 O 0.2091(3) 1.05531(17) 0.52952(13) 0.0344(6) Uani 1 1 d . . .
O13 O -0.0870(3) 1.1124(2) 0.44048(18) 0.0500(8) Uani 1 1 d . . .
O14 O 0.4075(3) 1.17242(19) 0.21551(16) 0.0493(8) Uani 1 1 d . . .
O15 O 0.1149(3) 1.23696(17) 0.35471(17) 0.0466(7) Uani 1 1 d . . .
O16 O 0.4251(2) 1.19695(18) 0.45398(14) 0.0371(6) Uani 1 1 d . . .
Cl1 Cl 0.69188(16) 0.20742(15) 0.42125(11) 0.0958(6) Uani 1 1 d . . .
Cl2 Cl 0.7930(2) 0.28572(14) 0.32339(15) 0.1205(9) Uani 1 1 d . . .
Cl3 Cl 0.3676(3) -0.01063(11) -0.00707(11) 0.1294(10) Uani 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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
C31 Ru1 C32 96.97(14) . .
C31 Ru1 C33 98.19(14) . .
C32 Ru1 C33 91.27(14) . .
C31 Ru1 C24 100.88(12) . .
C32 Ru1 C24 161.20(12) . .
C33 Ru1 C24 91.99(13) . .
C31 Ru1 C9 101.01(13) . .
C32 Ru1 C9 91.70(13) . .
C33 Ru1 C9 160.06(13) . .
C24 Ru1 C9 79.19(12) . .
C31 Ru1 Ru2 148.42(9) . .
C32 Ru1 Ru2 104.54(9) . .
C33 Ru1 Ru2 104.08(10) . .
C24 Ru1 Ru2 56.73(8) . .
C9 Ru1 Ru2 56.14(8) . .
C35 Ru2 C36 93.03(15) . .
C35 Ru2 C34 95.39(16) . .
C36 Ru2 C34 95.87(14) . .
C35 Ru2 C8 149.25(13) . .
C36 Ru2 C8 114.03(13) . .
C34 Ru2 C8 96.01(12) . .
C35 Ru2 C23 111.74(13) . .
C36 Ru2 C23 150.01(13) . .
C34 Ru2 C23 98.23(12) . .
C8 Ru2 C23 38.22(11) . .
C35 Ru2 C9 141.82(14) . .
C36 Ru2 C9 85.69(13) . .
C34 Ru2 C9 122.73(13) . .
C8 Ru2 C9 36.26(10) . .
C23 Ru2 C9 64.43(10) . .
C35 Ru2 C24 86.45(13) . .
C36 Ru2 C24 136.75(12) . .
C34 Ru2 C24 127.27(12) . .
C8 Ru2 C24 64.03(10) . .
C23 Ru2 C24 35.89(10) . .
C9 Ru2 C24 69.55(10) . .
C35 Ru2 Ru1 93.55(11) . .
C36 Ru2 Ru1 88.86(10) . .
C34 Ru2 Ru1 169.64(10) . .
C8 Ru2 Ru1 73.63(7) . .
C23 Ru2 Ru1 73.52(7) . .
C9 Ru2 Ru1 48.30(7) . .
C24 Ru2 Ru1 48.13(7) . .
C67 Ru3 C68 98.53(15) . .
C67 Ru3 C69 99.10(15) . .
C68 Ru3 C69 90.24(14) . .
C67 Ru3 C60 96.72(14) . .
C68 Ru3 C60 163.66(13) . .
C69 Ru3 C60 93.11(14) . .
C67 Ru3 C45 97.91(13) . .
C68 Ru3 C45 92.92(13) . .
C69 Ru3 C45 162.04(13) . .
C60 Ru3 C45 79.17(12) . .
C67 Ru3 Ru4 142.96(10) . .
C68 Ru3 Ru4 107.88(10) . .
C69 Ru3 Ru4 106.13(10) . .
C60 Ru3 Ru4 55.85(8) . .
C45 Ru3 Ru4 56.13(8) . .
C71 Ru4 C72 91.74(14) . .
C71 Ru4 C70 95.90(16) . .
C72 Ru4 C70 95.56(14) . .
C71 Ru4 C59 112.45(13) . .
C72 Ru4 C59 152.08(12) . .
C70 Ru4 C59 95.56(13) . .
C71 Ru4 C44 149.45(13) . .
C72 Ru4 C44 115.13(12) . .
C70 Ru4 C44 95.64(13) . .
C59 Ru4 C44 38.17(11) . .
C71 Ru4 C60 86.15(13) . .
C72 Ru4 C60 140.11(12) . .
C70 Ru4 C60 124.30(13) . .
C59 Ru4 C60 36.30(11) . .
C44 Ru4 C60 64.06(11) . .
C71 Ru4 C45 140.37(14) . .
C72 Ru4 C45 88.16(12) . .
C70 Ru4 C45 123.56(14) . .
C59 Ru4 C45 64.42(11) . .
C44 Ru4 C45 36.02(10) . .
C60 Ru4 C45 69.53(11) . .
C71 Ru4 Ru3 92.60(11) . .
C72 Ru4 Ru3 92.53(10) . .
C70 Ru4 Ru3 168.07(10) . .
C59 Ru4 Ru3 73.40(8) . .
C44 Ru4 Ru3 72.93(8) . .
C60 Ru4 Ru3 47.91(8) . .
C45 Ru4 Ru3 47.85(8) . .
C6 C1 C2 118.6(3) . .
C6 C1 C7 120.4(3) . .
C2 C1 C7 121.0(3) . .
N1 C2 C3 119.6(3) . .
N1 C2 C1 122.3(3) . .
C3 C2 C1 118.1(3) . .
C4 C3 C2 121.6(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 118.8(4) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C1 122.0(3) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
O1 C7 C1 124.2(3) . .
O1 C7 C8 120.3(3) . .
C1 C7 C8 115.3(3) . .
C9 C8 C23 115.2(3) . .
C9 C8 C7 125.5(3) . .
C23 C8 C7 119.0(3) . .
C9 C8 Ru2 75.49(17) . .
C23 C8 Ru2 71.25(16) . .
C7 C8 Ru2 127.8(2) . .
C8 C9 C10 118.8(3) . .
C8 C9 Ru1 115.2(2) . .
C10 C9 Ru1 126.0(2) . .
C8 C9 Ru2 68.25(16) . .
C10 C9 Ru2 126.0(2) . .
Ru1 C9 Ru2 75.55(10) . .
C11 C10 C15 118.1(3) . .
C11 C10 C9 119.3(3) . .
C15 C10 C9 122.6(3) . .
C10 C11 C12 120.6(4) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 120.5(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.6(4) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C13 C14 C15 120.2(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.9(4) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
C21 C16 C17 118.8(3) . .
C21 C16 C22 120.9(3) . .
C17 C16 C22 120.3(3) . .
N2 C17 C18 119.7(3) . .
N2 C17 C16 122.2(3) . .
C18 C17 C16 118.1(3) . .
C19 C18 C17 121.3(3) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 120.9(3) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C19 118.9(3) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C16 122.0(3) . .
C20 C21 H21 119.0 . .
C16 C21 H21 119.0 . .
O2 C22 C16 123.3(3) . .
O2 C22 C23 118.8(3) . .
C16 C22 C23 117.8(2) . .
C24 C23 C8 114.9(3) . .
C24 C23 C22 126.6(3) . .
C8 C23 C22 118.4(3) . .
C24 C23 Ru2 76.10(16) . .
C8 C23 Ru2 70.53(15) . .
C22 C23 Ru2 124.77(19) . .
C23 C24 C25 118.9(3) . .
C23 C24 Ru1 115.6(2) . .
C25 C24 Ru1 125.5(2) . .
C23 C24 Ru2 68.01(16) . .
C25 C24 Ru2 126.6(2) . .
Ru1 C24 Ru2 75.13(9) . .
C30 C25 C26 117.7(3) . .
C30 C25 C24 123.3(3) . .
C26 C25 C24 119.1(3) . .
C27 C26 C25 120.9(3) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C28 C27 C26 120.6(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 119.3(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C28 C29 C30 120.5(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 121.0(3) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
O3 C31 Ru1 178.8(3) . .
O4 C32 Ru1 177.3(3) . .
O5 C33 Ru1 176.9(3) . .
O6 C34 Ru2 175.4(3) . .
O7 C35 Ru2 174.8(3) . .
O8 C36 Ru2 175.2(3) . .
C42 C37 C38 118.7(3) . .
C42 C37 C43 121.5(3) . .
C38 C37 C43 119.8(3) . .
N3 C38 C39 119.8(3) . .
N3 C38 C37 122.5(3) . .
C39 C38 C37 117.7(3) . .
C40 C39 C38 121.6(3) . .
C40 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C39 C40 C41 121.2(3) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C42 C41 C40 118.4(4) . .
C42 C41 H41 120.8 . .
C40 C41 H41 120.8 . .
C41 C42 C37 122.4(3) . .
C41 C42 H42 118.8 . .
C37 C42 H42 118.8 . .
O9 C43 C37 123.5(3) . .
O9 C43 C44 118.4(3) . .
C37 C43 C44 117.9(3) . .
C45 C44 C59 115.0(3) . .
C45 C44 C43 126.8(3) . .
C59 C44 C43 118.2(3) . .
C45 C44 Ru4 75.19(17) . .
C59 C44 Ru4 69.94(16) . .
C43 C44 Ru4 125.7(2) . .
C44 C45 C46 119.1(3) . .
C44 C45 Ru3 115.4(2) . .
C46 C45 Ru3 125.4(2) . .
C44 C45 Ru4 68.79(16) . .
C46 C45 Ru4 126.4(2) . .
Ru3 C45 Ru4 76.02(10) . .
C51 C46 C47 118.0(3) . .
C51 C46 C45 123.3(3) . .
C47 C46 C45 118.6(3) . .
C48 C47 C46 120.9(4) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C49 C48 C47 120.3(4) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C48 C49 C50 120.0(3) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 C51 120.2(4) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C46 120.6(3) . .
C50 C51 H51 119.7 . .
C46 C51 H51 119.7 . .
C57 C52 C53 118.3(3) . .
C57 C52 C58 120.4(3) . .
C53 C52 C58 121.3(3) . .
N4 C53 C54 120.6(4) . .
N4 C53 C52 121.6(4) . .
C54 C53 C52 117.8(4) . .
C55 C54 C53 121.7(4) . .
C55 C54 H54 119.2 . .
C53 C54 H54 119.2 . .
C54 C55 C56 120.9(4) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C57 C56 C55 118.9(4) . .
C57 C56 H56 120.6 . .
C55 C56 H56 120.6 . .
C56 C57 C52 122.4(4) . .
C56 C57 H57 118.8 . .
C52 C57 H57 118.8 . .
O10 C58 C52 124.5(3) . .
O10 C58 C59 120.5(3) . .
C52 C58 C59 115.0(3) . .
C60 C59 C44 114.7(3) . .
C60 C59 C58 123.1(3) . .
C44 C59 C58 121.9(3) . .
C60 C59 Ru4 75.69(17) . .
C44 C59 Ru4 71.89(16) . .
C58 C59 Ru4 126.9(2) . .
C59 C60 C61 119.8(3) . .
C59 C60 Ru3 115.7(2) . .
C61 C60 Ru3 124.4(2) . .
C59 C60 Ru4 68.02(16) . .
C61 C60 Ru4 128.1(2) . .
Ru3 C60 Ru4 76.24(10) . .
C66 C61 C62 117.9(3) . .
C66 C61 C60 124.0(3) . .
C62 C61 C60 118.1(3) . .
C63 C62 C61 121.0(4) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C64 C63 C62 120.2(4) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C65 C64 C63 119.5(4) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C64 C65 C66 120.6(4) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C65 C66 C61 120.9(3) . .
C65 C66 H66 119.6 . .
C61 C66 H66 119.6 . .
O11 C67 Ru3 174.6(3) . .
O12 C68 Ru3 178.9(3) . .
O13 C69 Ru3 178.0(4) . .
O14 C70 Ru4 176.4(3) . .
O15 C71 Ru4 174.8(3) . .
O16 C72 Ru4 176.8(3) . .
Cl1 C73 Cl2 110.9(3) . .
Cl1 C73 H73A 109.5 . .
Cl2 C73 H73A 109.5 . .
Cl1 C73 H73B 109.5 . .
Cl2 C73 H73B 109.5 . .
H73A C73 H73B 108.1 . .
Cl3 C74 Cl3 117.3(5) . 2_655
Cl3 C74 C74 60.4(4) . 2_655
Cl3 C74 C74 56.9(3) 2_655 2_655
Cl3 C74 H74A 107.5 . .
Cl3 C74 H74A 107.9 2_655 .
C74 C74 H74A 125.7 2_655 .
Cl3 C74 H74B 108.1 . .
Cl3 C74 H74B 108.4 2_655 .
C74 C74 H74B 126.9 2_655 .
H74A C74 H74B 107.4 . .
C2 N1 H1A 120.0 . .
C2 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C17 N2 H2A 120.0 . .
C17 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C38 N3 H3A 120.0 . .
C38 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C53 N4 H4A 120.0 . .
C53 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C74 Cl3 C74 62.7(5) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C31 1.888(3) .
Ru1 C32 1.941(3) .
Ru1 C33 1.952(3) .
Ru1 C24 2.083(3) .
Ru1 C9 2.085(3) .
Ru1 Ru2 2.7039(3) .
Ru2 C35 1.909(4) .
Ru2 C36 1.909(3) .
Ru2 C34 1.948(3) .
Ru2 C8 2.225(3) .
Ru2 C23 2.234(3) .
Ru2 C9 2.319(3) .
Ru2 C24 2.339(3) .
Ru3 C67 1.882(3) .
Ru3 C68 1.950(3) .
Ru3 C69 1.953(3) .
Ru3 C60 2.077(3) .
Ru3 C45 2.077(3) .
Ru3 Ru4 2.7187(3) .
Ru4 C71 1.896(3) .
Ru4 C72 1.915(3) .
Ru4 C70 1.955(4) .
Ru4 C59 2.217(3) .
Ru4 C44 2.243(3) .
Ru4 C60 2.317(3) .
Ru4 C45 2.326(3) .
C1 C6 1.409(5) .
C1 C2 1.420(4) .
C1 C7 1.466(4) .
C2 N1 1.364(5) .
C2 C3 1.405(5) .
C3 C4 1.360(6) .
C3 H3 0.9300 .
C4 C5 1.396(6) .
C4 H4 0.9300 .
C5 C6 1.370(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O1 1.227(4) .
C7 C8 1.518(4) .
C8 C9 1.417(4) .
C8 C23 1.460(4) .
C9 C10 1.497(4) .
C10 C11 1.391(5) .
C10 C15 1.404(5) .
C11 C12 1.399(5) .
C11 H11 0.9300 .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 C14 1.386(6) .
C13 H13 0.9300 .
C14 C15 1.388(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C21 1.410(4) .
C16 C17 1.426(4) .
C16 C22 1.464(4) .
C17 N2 1.349(4) .
C17 C18 1.414(5) .
C18 C19 1.371(5) .
C18 H18 0.9300 .
C19 C20 1.402(5) .
C19 H19 0.9300 .
C20 C21 1.374(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O2 1.232(4) .
C22 C23 1.523(4) .
C23 C24 1.413(4) .
C24 C25 1.492(4) .
C25 C30 1.397(4) .
C25 C26 1.398(4) .
C26 C27 1.387(5) .
C26 H26 0.9300 .
C27 C28 1.379(5) .
C27 H27 0.9300 .
C28 C29 1.383(5) .
C28 H28 0.9300 .
C29 C30 1.386(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O3 1.141(4) .
C32 O4 1.133(4) .
C33 O5 1.140(4) .
C34 O6 1.130(4) .
C35 O7 1.132(5) .
C36 O8 1.136(4) .
C37 C42 1.401(5) .
C37 C38 1.433(5) .
C37 C43 1.466(4) .
C38 N3 1.347(5) .
C38 C39 1.407(5) .
C39 C40 1.362(6) .
C39 H39 0.9300 .
C40 C41 1.401(6) .
C40 H40 0.9300 .
C41 C42 1.372(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 O9 1.229(4) .
C43 C44 1.522(4) .
C44 C45 1.415(4) .
C44 C59 1.458(4) .
C45 C46 1.490(4) .
C46 C51 1.391(5) .
C46 C47 1.408(5) .
C47 C48 1.378(5) .
C47 H47 0.9300 .
C48 C49 1.372(6) .
C48 H48 0.9300 .
C49 C50 1.384(6) .
C49 H49 0.9300 .
C50 C51 1.390(5) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C57 1.403(5) .
C52 C53 1.425(5) .
C52 C58 1.468(5) .
C53 N4 1.353(6) .
C53 C54 1.414(6) .
C54 C55 1.364(7) .
C54 H54 0.9300 .
C55 C56 1.384(6) .
C55 H55 0.9300 .
C56 C57 1.379(5) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 O10 1.224(4) .
C58 C59 1.520(4) .
C59 C60 1.415(4) .
C60 C61 1.496(4) .
C61 C66 1.398(5) .
C61 C62 1.401(5) .
C62 C63 1.387(5) .
C62 H62 0.9300 .
C63 C64 1.385(6) .
C63 H63 0.9300 .
C64 C65 1.384(6) .
C64 H64 0.9300 .
C65 C66 1.386(5) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 O11 1.142(4) .
C68 O12 1.138(4) .
C69 O13 1.134(4) .
C70 O14 1.130(4) .
C71 O15 1.142(4) .
C72 O16 1.134(4) .
C73 Cl1 1.715(5) .
C73 Cl2 1.757(6) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 Cl3 1.706(6) .
C74 Cl3 1.769(6) 2_655
C74 C74 1.809(17) 2_655
C74 H74A 0.9600 .
C74 H74B 0.9600 .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
Cl3 C74 1.769(6) 2_655
