#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308140.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_4308140
loop_
_publ_author_name
'Wei-Zhong Chen'
'John D. Protasiewicz'
'Stephen A. Davis'
'James B. Updegraff'
'Li-Qing Ma'
'Phillip E. Fanwick'
'Tong Ren'
_publ_contact_author_address
; Department of Chemistry 
  Purdue University 
  560 Oval Drive
  West Lafayette, IN 47906 
  USA 
;
_publ_contact_author_email       tren@purdue.edu
_publ_contact_author_fax         '(765) 494-0239'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(765) 494-5466'
_publ_section_title
;
Olefin Metathesis as an Inorganic Synthetic Tool: Cross and Ring Closing
Metathesis Reactions of Diruthenium-Bound ω-Alkene-α-carboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3775
_journal_page_last               3782
_journal_paper_doi               10.1021/ic070123l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C86 H60 Cl26 N12 O4 Ru4'
_chemical_formula_sum            'C86 H60 Cl26 N12 O4 Ru4'
_chemical_formula_weight         2651.44
_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                101.488(2)
_cell_angle_beta                 92.864(2)
_cell_angle_gamma                92.053(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8156(3)
_cell_length_b                   17.4357(5)
_cell_length_c                   24.9434(7)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.47
_cell_volume                     5023.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker AXS APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            97246
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         0.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'AXScale in APEX 2 (Bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.386
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         24614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.418
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0002P)²+88.9286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                15760
_reflns_number_total             24614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070123l-file002_3.cif
_cod_data_source_block           comptrans-2b
_cod_database_code               4308140
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 0.77332(5) 0.77350(4) 0.94859(3) 0.01440(14) Uani 1 1 d . A 1
Ru2 Ru 0.71997(5) 0.78940(4) 1.03861(3) 0.01500(14) Uani 1 1 d . A 1
Ru3 Ru 0.79051(6) 0.76897(4) 0.44017(3) 0.01882(15) Uani 1 1 d . B 1
Ru4 Ru 0.72956(6) 0.79274(4) 0.52894(3) 0.01916(15) Uani 1 1 d . B 1
N1 N 0.9421(5) 0.7824(4) 0.9774(3) 0.0160(14) Uani 1 1 d . A 1
N2 N 0.8875(5) 0.8008(4) 1.0663(3) 0.0160(14) Uani 1 1 d . A 1
N3 N 0.7740(5) 0.6537(4) 0.9446(3) 0.0166(14) Uani 1 1 d . A 1
N4 N 0.7154(5) 0.6720(4) 1.0331(3) 0.0137(13) Uani 1 1 d . A 1
N5 N 0.6018(5) 0.7696(4) 0.9243(3) 0.0147(13) Uani 1 1 d . A 1
N6 N 0.5513(5) 0.7773(4) 1.0133(3) 0.0157(14) Uani 1 1 d . A 1
N7 N 0.9581(6) 0.7857(4) 0.4732(3) 0.0216(16) Uani 1 1 d . B 1
N8 N 0.8947(6) 0.8109(4) 0.5602(3) 0.0195(15) Uani 1 1 d . B 1
N9 N 0.7914(6) 0.6508(4) 0.4421(3) 0.0198(15) Uani 1 1 d . B 1
N10 N 0.7269(6) 0.6771(4) 0.5299(3) 0.0201(15) Uani 1 1 d . B 1
N11 N 0.6215(6) 0.7577(4) 0.4109(3) 0.0205(15) Uani 1 1 d . B 1
N12 N 0.5644(6) 0.7760(4) 0.4992(3) 0.0215(15) Uani 1 1 d . B 1
O1 O 0.7749(5) 0.8936(3) 0.9582(2) 0.0190(12) Uani 1 1 d . A 1
O2 O 0.7193(5) 0.9077(3) 1.0441(2) 0.0192(12) Uani 1 1 d . A 1
O3 O 0.7853(6) 0.8883(4) 0.4428(2) 0.0264(14) Uani 1 1 d . B 1
O4 O 0.7245(5) 0.9101(4) 0.5285(2) 0.0250(14) Uani 1 1 d . B 1
C1 C 0.7461(7) 0.9333(5) 1.0031(4) 0.0207(18) Uani 1 1 d . A 1
C2 C 0.7465(9) 1.0223(5) 1.0066(4) 0.032(2) Uani 1 1 d . A 1
H2A H 0.8138 1.0474 1.0295 0.038 Uiso 1 1 calc R A 1
H2B H 0.7526 1.0334 0.9694 0.038 Uiso 1 1 calc R A 1
C3 C 0.6415(8) 1.0571(5) 1.0304(5) 0.033(2) Uani 1 1 d . A 1
H3A H 0.6344 1.0455 1.0674 0.039 Uiso 1 1 calc R A 1
H3B H 0.6473 1.1148 1.0341 0.039 Uiso 1 1 calc R A 1
C4 C 0.5386(9) 1.0245(6) 0.9947(5) 0.039(3) Uani 1 1 d . . 1
H4 H 0.5287 1.0411 0.9608 0.047 Uiso 1 1 calc R . 1
C5 C 0.9682(7) 0.7938(5) 1.0306(3) 0.0170(16) Uani 1 1 d . A 1
H5 H 1.0456 0.7971 1.0436 0.020 Uiso 1 1 calc R A 1
C6 C 1.0353(7) 0.7775(5) 0.9422(3) 0.0206(18) Uani 1 1 d . A 1
C7 C 1.1037(7) 0.7137(5) 0.9369(4) 0.0210(17) Uani 1 1 d . A 1
H7 H 1.0925 0.6745 0.9579 0.025 Uiso 1 1 calc R A 1
C8 C 1.1896(7) 0.7087(5) 0.8999(4) 0.0202(17) Uani 1 1 d . A 1
C9 C 1.2105(7) 0.7658(5) 0.8707(4) 0.0221(18) Uani 1 1 d . A 1
H9 H 1.2698 0.7618 0.8461 0.026 Uiso 1 1 calc R A 1
C10 C 1.1431(7) 0.8290(5) 0.8779(3) 0.0206(17) Uani 1 1 d . A 1
C11 C 1.0546(7) 0.8360(5) 0.9127(3) 0.0211(17) Uani 1 1 d . A 1
H11 H 1.0081 0.8799 0.9163 0.025 Uiso 1 1 calc R A 1
C12 C 0.9199(7) 0.8153(5) 1.1232(3) 0.0192(17) Uani 1 1 d . A 1
C13 C 0.9874(7) 0.7642(5) 1.1446(3) 0.0230(18) Uani 1 1 d . A 1
H13 H 1.0159 0.7200 1.1212 0.028 Uiso 1 1 calc R A 1
C14 C 1.0130(7) 0.7785(5) 1.2009(4) 0.0243(19) Uani 1 1 d . A 1
C15 C 0.9756(8) 0.8436(6) 1.2356(4) 0.028(2) Uani 1 1 d . A 1
H15 H 0.9932 0.8528 1.2740 0.034 Uiso 1 1 calc R A 1
C16 C 0.9125(8) 0.8941(6) 1.2127(4) 0.028(2) Uani 1 1 d . A 1
C17 C 0.8812(8) 0.8812(5) 1.1571(4) 0.0240(19) Uani 1 1 d . A 1
H17 H 0.8346 0.9164 1.1426 0.029 Uiso 1 1 calc R A 1
C18 C 0.7424(7) 0.6234(5) 0.9875(3) 0.0193(17) Uani 1 1 d . A 1
H18 H 0.7394 0.5683 0.9854 0.023 Uiso 1 1 calc R A 1
C19 C 0.8325(7) 0.5987(5) 0.9059(3) 0.0191(17) Uani 1 1 d . A 1
C20 C 0.8054(8) 0.5873(5) 0.8500(4) 0.0222(18) Uani 1 1 d . A 1
H20 H 0.7472 0.6155 0.8360 0.027 Uiso 1 1 calc R A 1
C21 C 0.8656(8) 0.5338(5) 0.8152(4) 0.027(2) Uani 1 1 d . A 1
C22 C 0.9509(9) 0.4912(5) 0.8334(4) 0.033(2) Uani 1 1 d . A 1
H22 H 0.9900 0.4541 0.8087 0.039 Uiso 1 1 calc R A 1
C23 C 0.9766(8) 0.5054(5) 0.8898(4) 0.029(2) Uani 1 1 d . A 1
C24 C 0.9203(7) 0.5596(5) 0.9260(3) 0.0201(17) Uani 1 1 d . A 1
H24 H 0.9414 0.5698 0.9641 0.024 Uiso 1 1 calc R A 1
C25 C 0.6732(7) 0.6356(4) 1.0758(3) 0.0155(16) Uani 1 1 d . A 1
C26 C 0.5998(7) 0.5724(5) 1.0652(3) 0.0196(17) Uani 1 1 d . A 1
H26 H 0.5709 0.5509 1.0289 0.024 Uiso 1 1 calc R A 1
C27 C 0.5681(7) 0.5401(5) 1.1090(4) 0.0201(17) Uani 1 1 d . A 1
C28 C 0.6108(8) 0.5677(6) 1.1616(4) 0.0259(19) Uani 1 1 d . A 1
H28 H 0.5906 0.5428 1.1905 0.031 Uiso 1 1 calc R A 1
C29 C 0.6848(8) 0.6335(6) 1.1712(3) 0.0243(19) Uani 1 1 d . A 1
C30 C 0.7153(7) 0.6696(5) 1.1290(3) 0.0203(17) Uani 1 1 d . A 1
H30 H 0.7631 0.7159 1.1359 0.024 Uiso 1 1 calc R A 1
C31 C 0.5236(7) 0.7691(5) 0.9608(3) 0.0172(16) Uani 1 1 d . A 1
H31 H 0.4458 0.7627 0.9485 0.021 Uiso 1 1 calc R A 1
C32 C 0.5568(7) 0.7799(6) 0.8719(4) 0.0239(19) Uani 1 1 d . A 1
C33 C 0.5066(7) 0.7192(6) 0.8341(4) 0.0227(18) Uani 1 1 d . A 1
H33 H 0.5089 0.6668 0.8394 0.027 Uiso 1 1 calc R A 1
C34 C 0.4514(8) 0.7368(6) 0.7871(4) 0.032(2) Uani 1 1 d . A 1
C35 C 0.4480(9) 0.8126(6) 0.7781(4) 0.033(2) Uani 1 1 d . A 1
H35 H 0.4109 0.8232 0.7459 0.039 Uiso 1 1 calc R A 1
C36 C 0.5000(9) 0.8722(6) 0.8173(4) 0.035(2) Uani 1 1 d . A 1
C37 C 0.5550(9) 0.8574(6) 0.8636(4) 0.033(2) Uani 1 1 d . A 1
H37 H 0.5915 0.8990 0.8899 0.039 Uiso 1 1 calc R A 1
C38 C 0.4620(7) 0.7641(5) 1.0469(3) 0.0191(17) Uani 1 1 d . A 1
C39 C 0.3922(8) 0.6957(5) 1.0318(4) 0.0234(18) Uani 1 1 d . A 1
H39 H 0.4054 0.6584 0.9996 0.028 Uiso 1 1 calc R A 1
C40 C 0.3041(8) 0.6827(6) 1.0638(4) 0.029(2) Uani 1 1 d . A 1
C41 C 0.2825(8) 0.7356(6) 1.1105(4) 0.033(2) Uani 1 1 d . A 1
H41 H 0.2215 0.7261 1.1321 0.040 Uiso 1 1 calc R A 1
C42 C 0.3515(9) 0.8025(7) 1.1252(4) 0.036(2) Uani 1 1 d . A 1
C43 C 0.4425(8) 0.8179(6) 1.0947(4) 0.030(2) Uani 1 1 d . A 1
H43 H 0.4901 0.8639 1.1062 0.036 Uiso 1 1 calc R A 1
C44 C 0.7499(8) 0.9317(6) 0.4848(4) 0.027(2) Uani 1 1 d . B 1
C45 C 0.7397(11) 1.0194(6) 0.4838(5) 0.044(3) Uani 1 1 d . B 1
H45A H 0.8136 1.0473 0.4967 0.053 Uiso 1 1 calc R B 1
H45B H 0.7231 1.0251 0.4455 0.053 Uiso 1 1 calc R B 1
C46 C 0.6477(10) 1.0580(7) 0.5193(6) 0.057(4) Uani 1 1 d D B 1
C48 C 0.9775(8) 0.8023(5) 0.5265(3) 0.0223(18) Uani 1 1 d . B 1
H48 H 1.0537 0.8082 0.5413 0.027 Uiso 1 1 calc R B 1
C49 C 0.9166(8) 0.8253(5) 0.6181(3) 0.0225(18) Uani 1 1 d . B 1
C50 C 0.8524(8) 0.8796(6) 0.6506(4) 0.028(2) Uani 1 1 d . B 1
H50 H 0.8001 0.9099 0.6346 0.034 Uiso 1 1 calc R B 1
C51 C 0.8669(9) 0.8882(6) 0.7073(4) 0.031(2) Uani 1 1 d . B 1
C52 C 0.9408(9) 0.8449(6) 0.7320(4) 0.033(2) Uani 1 1 d . B 1
H52 H 0.9470 0.8500 0.7707 0.040 Uiso 1 1 calc R B 1
C53 C 1.0060(8) 0.7933(5) 0.6979(4) 0.026(2) Uani 1 1 d . B 1
C54 C 0.9933(7) 0.7806(5) 0.6420(4) 0.0238(18) Uani 1 1 d . B 1
H54 H 1.0354 0.7424 0.6199 0.029 Uiso 1 1 calc R B 1
C55 C 1.0535(7) 0.7777(6) 0.4400(3) 0.0242(19) Uani 1 1 d . B 1
C56 C 1.1138(8) 0.7095(6) 0.4352(4) 0.029(2) Uani 1 1 d . B 1
H56 H 1.0956 0.6710 0.4559 0.035 Uiso 1 1 calc R B 1
C57 C 1.2004(8) 0.6994(6) 0.3997(4) 0.032(2) Uani 1 1 d . B 1
C58 C 1.2304(9) 0.7556(6) 0.3700(4) 0.033(2) Uani 1 1 d . B 1
H58 H 1.2896 0.7474 0.3453 0.039 Uiso 1 1 calc R B 1
C59 C 1.1724(8) 0.8231(6) 0.3770(4) 0.031(2) Uani 1 1 d . B 1
C60 C 1.0828(8) 0.8351(6) 0.4112(4) 0.027(2) Uani 1 1 d . B 1
H60 H 1.0423 0.8818 0.4148 0.033 Uiso 1 1 calc R B 1
C61 C 0.7541(6) 0.6280(5) 0.4874(3) 0.0154(16) Uani 1 1 d . B 1
H61 H 0.7478 0.5736 0.4877 0.018 Uiso 1 1 calc R B 1
C62 C 0.6782(5) 0.6486(5) 0.5743(3) 0.0121(16) Uani 1 1 d . B 1
C63 C 0.6027(8) 0.5808(5) 0.5620(3) 0.0244(19) Uani 1 1 d . B 1
H63 H 0.5812 0.5563 0.5252 0.029 Uiso 1 1 calc R B 1
C64 C 0.5618(8) 0.5519(6) 0.6058(4) 0.0256(19) Uani 1 1 d . B 1
C65 C 0.5939(8) 0.5857(6) 0.6597(4) 0.028(2) Uani 1 1 d . B 1
H65 H 0.5680 0.5636 0.6890 0.034 Uiso 1 1 calc R B 1
C66 C 0.6630(9) 0.6509(6) 0.6695(4) 0.031(2) Uani 1 1 d . B 1
C67 C 0.7062(7) 0.6825(6) 0.6267(4) 0.0246(19) Uani 1 1 d . B 1
H67 H 0.7555 0.7280 0.6349 0.030 Uiso 1 1 calc R B 1
C68 C 0.8422(7) 0.5904(5) 0.4042(3) 0.0206(17) Uani 1 1 d . B 1
C69 C 0.9257(8) 0.5482(5) 0.4250(4) 0.026(2) Uani 1 1 d . B 1
H69 H 0.9492 0.5606 0.4629 0.032 Uiso 1 1 calc R B 1
C70 C 0.9745(9) 0.4879(6) 0.3901(4) 0.030(2) Uani 1 1 d . B 1
C71 C 0.9401(9) 0.4684(6) 0.3354(4) 0.033(2) Uani 1 1 d . B 1
H71 H 0.9739 0.4273 0.3115 0.040 Uiso 1 1 calc R B 1
C72 C 0.8558(8) 0.5098(6) 0.3162(4) 0.028(2) Uani 1 1 d . B 1
C73 C 0.8065(8) 0.5702(5) 0.3492(3) 0.0222(18) Uani 1 1 d . B 1
H73 H 0.7485 0.5978 0.3346 0.027 Uiso 1 1 calc R B 1
C74 C 0.5414(7) 0.7610(5) 0.4452(3) 0.0201(17) Uani 1 1 d . B 1
H74 H 0.4647 0.7523 0.4314 0.024 Uiso 1 1 calc R B 1
C75 C 0.4767(8) 0.7756(5) 0.5356(4) 0.0244(19) Uani 1 1 d . B 1
C76 C 0.3989(8) 0.7126(6) 0.5300(4) 0.028(2) Uani 1 1 d . B 1
H76 H 0.4016 0.6688 0.5005 0.034 Uiso 1 1 calc R B 1
C77 C 0.3173(8) 0.7147(6) 0.5681(4) 0.032(2) Uani 1 1 d . B 1
C78 C 0.3088(9) 0.7777(7) 0.6108(4) 0.039(3) Uani 1 1 d . B 1
H78 H 0.2513 0.7780 0.6362 0.047 Uiso 1 1 calc R B 1
C79 C 0.3855(10) 0.8397(6) 0.6156(4) 0.037(2) Uani 1 1 d . B 1
C80 C 0.4713(9) 0.8395(6) 0.5790(4) 0.034(2) Uani 1 1 d . B 1
H80 H 0.5252 0.8824 0.5835 0.040 Uiso 1 1 calc R B 1
C81 C 0.5807(8) 0.7514(6) 0.3545(4) 0.026(2) Uani 1 1 d . B 1
C82 C 0.6107(9) 0.8124(6) 0.3275(4) 0.033(2) Uani 1 1 d . B 1
H82 H 0.6588 0.8559 0.3451 0.039 Uiso 1 1 calc R B 1
C83 C 0.5671(9) 0.8060(6) 0.2739(4) 0.035(2) Uani 1 1 d . B 1
C84 C 0.4945(9) 0.7446(6) 0.2478(4) 0.035(2) Uani 1 1 d . B 1
H84 H 0.4640 0.7427 0.2115 0.042 Uiso 1 1 calc R B 1
C85 C 0.4679(8) 0.6871(6) 0.2753(4) 0.030(2) Uani 1 1 d . B 1
C86 C 0.5121(7) 0.6892(5) 0.3283(4) 0.0228(18) Uani 1 1 d . B 1
H86 H 0.4946 0.6474 0.3462 0.027 Uiso 1 1 calc R B 1
Cl1 Cl 0.82016(17) 0.77038(13) 0.85644(8) 0.0214(4) Uani 1 1 d . A 1
Cl2 Cl 0.85816(19) 0.75303(14) 0.35032(8) 0.0262(5) Uani 1 1 d . B 1
Cl3 Cl 1.26984(19) 0.62572(14) 0.89021(10) 0.0301(5) Uani 1 1 d . A 1
Cl4 Cl 1.1682(2) 0.90347(14) 0.84213(10) 0.0320(5) Uani 1 1 d . A 1
Cl5 Cl 1.0948(2) 0.71318(15) 1.22803(10) 0.0355(6) Uani 1 1 d . A 1
Cl6 Cl 0.8700(3) 0.97885(15) 1.25548(10) 0.0409(6) Uani 1 1 d . A 1
Cl7 Cl 0.8330(3) 0.51737(18) 0.74471(10) 0.0450(7) Uani 1 1 d . A 1
Cl8 Cl 1.0837(2) 0.45392(15) 0.91475(13) 0.0429(7) Uani 1 1 d . A 1
Cl9 Cl 0.46982(19) 0.46093(13) 1.09607(9) 0.0271(5) Uani 1 1 d . A 1
Cl10 Cl 0.7501(2) 0.66933(16) 1.23571(9) 0.0344(5) Uani 1 1 d . A 1
Cl11 Cl 0.3833(2) 0.66127(18) 0.73966(11) 0.0448(7) Uani 1 1 d . A 1
Cl12 Cl 0.4926(3) 0.96863(18) 0.80903(14) 0.0566(8) Uani 1 1 d . A 1
Cl13 Cl 0.2169(2) 0.59872(17) 1.04520(13) 0.0449(7) Uani 1 1 d . A 1
Cl14 Cl 0.3194(3) 0.87015(18) 1.18280(12) 0.0480(7) Uani 1 1 d . A 1
Cl15 Cl 1.1021(2) 0.73819(16) 0.72761(10) 0.0395(6) Uani 1 1 d . B 1
Cl16 Cl 0.7836(3) 0.9537(2) 0.74783(12) 0.0597(9) Uani 1 1 d . B 1
Cl17 Cl 1.2696(2) 0.61174(16) 0.39108(11) 0.0395(6) Uani 1 1 d . B 1
Cl18 Cl 1.2084(2) 0.89465(18) 0.34018(11) 0.0436(6) Uani 1 1 d . B 1
Cl19 Cl 1.0791(2) 0.43528(17) 0.41541(12) 0.0445(7) Uani 1 1 d . B 1
Cl20 Cl 0.8116(3) 0.48230(17) 0.24754(10) 0.0434(6) Uani 1 1 d . B 1
Cl21 Cl 0.4636(2) 0.47218(15) 0.59218(10) 0.0347(5) Uani 1 1 d . B 1
Cl22 Cl 0.7073(2) 0.69757(17) 0.73540(9) 0.0388(6) Uani 1 1 d . B 1
Cl23 Cl 0.2215(3) 0.6344(2) 0.56269(14) 0.0552(8) Uani 1 1 d . B 1
Cl24 Cl 0.3743(3) 0.9231(2) 0.66639(12) 0.0561(8) Uani 1 1 d . B 1
Cl25 Cl 0.3782(2) 0.60943(17) 0.24325(11) 0.0405(6) Uani 1 1 d . B 1
Cl26 Cl 0.6096(3) 0.87806(19) 0.23853(13) 0.0545(8) Uani 1 1 d . B 1
C47A C 0.5216(14) 1.0277(12) 0.5196(9) 0.034(4) Uiso 0.50 1 d PD . 1
C47 C 0.5420(15) 1.0139(11) 0.4857(8) 0.032(4) Uiso 0.50 1 d PD . 1
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ru1 N3 176.2(2) . . ?
O1 Ru1 N1 89.3(3) . . ?
N3 Ru1 N1 88.9(3) . . ?
O1 Ru1 N5 88.6(2) . . ?
N3 Ru1 N5 93.1(3) . . ?
N1 Ru1 N5 176.3(3) . . ?
O1 Ru1 Ru2 87.52(16) . . ?
N3 Ru1 Ru2 89.06(19) . . ?
N1 Ru1 Ru2 89.14(18) . . ?
N5 Ru1 Ru2 87.76(19) . . ?
O1 Ru1 Cl1 86.93(17) . . ?
N3 Ru1 Cl1 96.56(19) . . ?
N1 Ru1 Cl1 93.10(19) . . ?
N5 Ru1 Cl1 89.79(19) . . ?
Ru2 Ru1 Cl1 173.98(6) . . ?
N4 Ru2 O2 178.2(2) . . ?
N4 Ru2 N6 87.2(3) . . ?
O2 Ru2 N6 91.1(2) . . ?
N4 Ru2 N2 92.2(3) . . ?
O2 Ru2 N2 89.5(2) . . ?
N6 Ru2 N2 178.2(3) . . ?
N4 Ru2 Ru1 90.49(19) . . ?
O2 Ru2 Ru1 90.07(17) . . ?
N6 Ru2 Ru1 91.55(19) . . ?
N2 Ru2 Ru1 90.17(19) . . ?
N9 Ru3 O3 176.6(3) . . ?
N9 Ru3 N11 91.2(3) . . ?
O3 Ru3 N11 88.3(3) . . ?
N9 Ru3 N7 90.9(3) . . ?
O3 Ru3 N7 89.5(3) . . ?
N11 Ru3 N7 176.7(3) . . ?
N9 Ru3 Ru4 88.86(19) . . ?
O3 Ru3 Ru4 87.72(18) . . ?
N11 Ru3 Ru4 88.74(19) . . ?
N7 Ru3 Ru4 88.71(19) . . ?
N9 Ru3 Cl2 94.46(19) . . ?
O3 Ru3 Cl2 88.97(19) . . ?
N11 Ru3 Cl2 92.8(2) . . ?
N7 Ru3 Cl2 89.6(2) . . ?
Ru4 Ru3 Cl2 176.30(7) . . ?
N10 Ru4 N12 87.3(3) . . ?
N10 Ru4 O4 177.4(3) . . ?
N12 Ru4 O4 90.4(3) . . ?
N10 Ru4 N8 93.2(3) . . ?
N12 Ru4 N8 178.9(3) . . ?
O4 Ru4 N8 89.1(3) . . ?
N10 Ru4 Ru3 91.00(19) . . ?
N12 Ru4 Ru3 90.5(2) . . ?
O4 Ru4 Ru3 90.28(18) . . ?
N8 Ru4 Ru3 90.46(19) . . ?
C5 N1 C6 116.7(7) . . ?
C5 N1 Ru1 120.0(5) . . ?
C6 N1 Ru1 123.4(5) . . ?
C5 N2 C12 118.6(7) . . ?
C5 N2 Ru2 119.9(5) . . ?
C12 N2 Ru2 121.5(5) . . ?
C18 N3 C19 112.2(7) . . ?
C18 N3 Ru1 120.1(5) . . ?
C19 N3 Ru1 125.7(5) . . ?
C18 N4 C25 116.1(7) . . ?
C18 N4 Ru2 121.4(6) . . ?
C25 N4 Ru2 122.3(5) . . ?
C31 N5 C32 113.6(6) . . ?
C31 N5 Ru1 120.3(5) . . ?
C32 N5 Ru1 125.3(5) . . ?
C31 N6 C38 116.1(7) . . ?
C31 N6 Ru2 118.4(5) . . ?
C38 N6 Ru2 124.6(5) . . ?
C48 N7 C55 117.9(7) . . ?
C48 N7 Ru3 119.3(6) . . ?
C55 N7 Ru3 122.8(5) . . ?
C48 N8 C49 121.5(7) . . ?
C48 N8 Ru4 119.4(6) . . ?
C49 N8 Ru4 118.8(6) . . ?
C61 N9 C68 114.6(7) . . ?
C61 N9 Ru3 117.6(6) . . ?
C68 N9 Ru3 127.1(5) . . ?
C61 N10 C62 119.5(7) . . ?
C61 N10 Ru4 119.7(5) . . ?
C62 N10 Ru4 120.1(5) . . ?
C74 N11 C81 114.1(7) . . ?
C74 N11 Ru3 119.7(6) . . ?
C81 N11 Ru3 126.1(6) . . ?
C74 N12 C75 120.8(7) . . ?
C74 N12 Ru4 119.2(6) . . ?
C75 N12 Ru4 120.0(5) . . ?
C1 O1 Ru1 118.5(5) . . ?
C1 O2 Ru2 117.2(5) . . ?
C44 O3 Ru3 118.8(6) . . ?
C44 O4 Ru4 117.1(6) . . ?
O2 C1 O1 126.7(8) . . ?
O2 C1 C2 117.9(8) . . ?
O1 C1 C2 115.4(8) . . ?
C3 C2 C1 112.2(8) . . ?
C4 C3 C2 110.6(9) . . ?
C4 C4 C3 126.5(14) 2_677 . ?
N1 C5 N2 120.8(7) . . ?
C7 C6 C11 120.5(8) . . ?
C7 C6 N1 119.9(8) . . ?
C11 C6 N1 119.6(8) . . ?
C6 C7 C8 118.3(8) . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 Cl3 119.6(7) . . ?
C7 C8 Cl3 118.2(7) . . ?
C8 C9 C10 118.0(8) . . ?
C9 C10 C11 122.5(8) . . ?
C9 C10 Cl4 119.3(7) . . ?
C11 C10 Cl4 118.2(7) . . ?
C10 C11 C6 118.6(8) . . ?
C13 C12 C17 120.6(8) . . ?
C13 C12 N2 120.6(8) . . ?
C17 C12 N2 118.8(8) . . ?
C12 C13 C14 118.8(8) . . ?
C15 C14 C13 121.8(8) . . ?
C15 C14 Cl5 119.3(7) . . ?
C13 C14 Cl5 118.9(7) . . ?
C16 C15 C14 117.6(8) . . ?
C15 C16 C17 122.9(9) . . ?
C15 C16 Cl6 118.2(7) . . ?
C17 C16 Cl6 118.8(7) . . ?
C16 C17 C12 118.1(8) . . ?
N4 C18 N3 118.9(7) . . ?
C20 C19 C24 120.7(8) . . ?
C20 C19 N3 121.2(7) . . ?
C24 C19 N3 118.0(7) . . ?
C21 C20 C19 118.0(9) . . ?
C22 C21 C20 123.4(9) . . ?
C22 C21 Cl7 117.3(7) . . ?
C20 C21 Cl7 119.3(8) . . ?
C21 C22 C23 116.7(8) . . ?
C24 C23 C22 122.0(9) . . ?
C24 C23 Cl8 119.4(8) . . ?
C22 C23 Cl8 118.6(7) . . ?
C23 C24 C19 119.1(8) . . ?
C26 C25 C30 122.3(8) . . ?
C26 C25 N4 122.6(7) . . ?
C30 C25 N4 115.1(7) . . ?
C25 C26 C27 117.9(8) . . ?
C28 C27 C26 122.8(8) . . ?
C28 C27 Cl9 119.0(7) . . ?
C26 C27 Cl9 118.2(7) . . ?
C27 C28 C29 117.8(8) . . ?
C30 C29 C28 121.3(8) . . ?
C30 C29 Cl10 117.4(7) . . ?
C28 C29 Cl10 121.2(7) . . ?
C29 C30 C25 117.8(8) . . ?
N6 C31 N5 121.6(7) . . ?
C33 C32 C37 121.2(8) . . ?
C33 C32 N5 121.9(8) . . ?
C37 C32 N5 116.5(8) . . ?
C32 C33 C34 117.7(9) . . ?
C35 C34 C33 122.3(9) . . ?
C35 C34 Cl11 119.1(7) . . ?
C33 C34 Cl11 118.6(8) . . ?
C36 C35 C34 118.1(9) . . ?
C37 C36 C35 121.4(9) . . ?
C37 C36 Cl12 119.0(8) . . ?
C35 C36 Cl12 119.6(7) . . ?
C36 C37 C32 119.3(10) . . ?
C43 C38 C39 119.5(8) . . ?
C43 C38 N6 121.3(8) . . ?
C39 C38 N6 119.2(8) . . ?
C40 C39 C38 119.8(9) . . ?
C41 C40 C39 121.6(9) . . ?
C41 C40 Cl13 118.3(8) . . ?
C39 C40 Cl13 120.1(8) . . ?
C42 C41 C40 118.3(9) . . ?
C41 C42 C43 122.4(9) . . ?
C41 C42 Cl14 117.5(8) . . ?
C43 C42 Cl14 120.1(9) . . ?
C42 C43 C38 118.5(9) . . ?
O3 C44 O4 125.9(9) . . ?
O3 C44 C45 117.4(8) . . ?
O4 C44 C45 116.6(9) . . ?
C46 C45 C44 113.5(9) . . ?
C45 C46 C47 98.6(12) . . ?
C45 C46 C47A 127.3(12) . . ?
C47 C46 C47A 32.8(9) . . ?
N7 C48 N8 122.0(8) . . ?
C50 C49 C54 120.6(8) . . ?
C50 C49 N8 118.4(8) . . ?
C54 C49 N8 120.7(8) . . ?
C49 C50 C51 118.1(8) . . ?
C52 C51 C50 122.7(9) . . ?
C52 C51 Cl16 119.1(7) . . ?
C50 C51 Cl16 118.2(7) . . ?
C51 C52 C53 117.1(9) . . ?
C54 C53 C52 122.8(9) . . ?
C54 C53 Cl15 118.5(7) . . ?
C52 C53 Cl15 118.6(7) . . ?
C53 C54 C49 118.5(8) . . ?
C60 C55 C56 120.7(9) . . ?
C60 C55 N7 120.6(8) . . ?
C56 C55 N7 118.7(8) . . ?
C57 C56 C55 118.4(9) . . ?
C56 C57 C58 121.9(9) . . ?
C56 C57 Cl17 118.0(8) . . ?
C58 C57 Cl17 120.0(8) . . ?
C59 C58 C57 118.3(9) . . ?
C58 C59 C60 121.8(9) . . ?
C58 C59 Cl18 119.2(8) . . ?
C60 C59 Cl18 118.9(8) . . ?
C55 C60 C59 118.8(9) . . ?
N10 C61 N9 122.7(7) . . ?
C67 C62 C63 119.8(7) . . ?
C67 C62 N10 121.2(7) . . ?
C63 C62 N10 118.9(7) . . ?
C64 C63 C62 117.7(8) . . ?
C65 C64 C63 122.1(9) . . ?
C65 C64 Cl21 119.1(7) . . ?
C63 C64 Cl21 118.8(7) . . ?
C66 C65 C64 118.2(9) . . ?
C65 C66 C67 121.8(9) . . ?
C65 C66 Cl22 121.6(7) . . ?
C67 C66 Cl22 116.6(7) . . ?
C62 C67 C66 120.4(9) . . ?
C73 C68 C69 119.6(8) . . ?
C73 C68 N9 122.5(8) . . ?
C69 C68 N9 117.8(8) . . ?
C70 C69 C68 119.5(9) . . ?
C71 C70 C69 120.9(9) . . ?
C71 C70 Cl19 119.1(7) . . ?
C69 C70 Cl19 120.0(8) . . ?
C72 C71 C70 118.3(9) . . ?
C73 C72 C71 122.5(9) . . ?
C73 C72 Cl20 120.1(8) . . ?
C71 C72 Cl20 117.3(7) . . ?
C72 C73 C68 119.1(9) . . ?
N11 C74 N12 121.7(8) . . ?
C76 C75 C80 119.9(9) . . ?
C76 C75 N12 121.5(8) . . ?
C80 C75 N12 118.5(8) . . ?
C77 C76 C75 118.7(10) . . ?
C78 C77 C76 122.6(10) . . ?
C78 C77 Cl23 118.2(8) . . ?
C76 C77 Cl23 119.1(9) . . ?
C79 C78 C77 118.1(10) . . ?
C78 C79 C80 121.5(10) . . ?
C78 C79 Cl24 120.2(8) . . ?
C80 C79 Cl24 118.2(9) . . ?
C75 C80 C79 119.2(10) . . ?
C86 C81 C82 120.5(8) . . ?
C86 C81 N11 121.1(8) . . ?
C82 C81 N11 118.4(8) . . ?
C83 C82 C81 117.2(9) . . ?
C84 C83 C82 122.7(9) . . ?
C84 C83 Cl26 119.5(8) . . ?
C82 C83 Cl26 117.8(8) . . ?
C85 C84 C83 118.2(9) . . ?
C84 C85 C86 121.5(9) . . ?
C84 C85 Cl25 119.0(8) . . ?
C86 C85 Cl25 119.5(7) . . ?
C81 C86 C85 120.0(8) . . ?
C47 C47A C47 93(3) . 2_676 ?
C47 C47A C47A 51(2) . 2_676 ?
C47 C47A C47A 42.5(16) 2_676 2_676 ?
C47 C47A C46 73.2(12) . . ?
C47 C47A C46 154(2) 2_676 . ?
C47A C47A C46 120(2) 2_676 . ?
C47A C47 C47A 87(3) . 2_676 ?
C47A C47 C47 47.0(18) . 2_676 ?
C47A C47 C47 39.6(16) 2_676 2_676 ?
C47A C47 C46 74.0(12) . . ?
C47A C47 C46 151(2) 2_676 . ?
C47 C47 C46 118(2) 2_676 . ?
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 O1 2.059(6) . ?
Ru1 N3 2.071(7) . ?
Ru1 N1 2.076(6) . ?
Ru1 N5 2.080(6) . ?
Ru1 Ru2 2.3285(9) . ?
Ru1 Cl1 2.382(2) . ?
Ru2 N4 2.023(6) . ?
Ru2 O2 2.040(6) . ?
Ru2 N6 2.051(6) . ?
Ru2 N2 2.052(7) . ?
Ru3 N9 2.071(7) . ?
Ru3 O3 2.072(6) . ?
Ru3 N11 2.080(7) . ?
Ru3 N7 2.093(7) . ?
Ru3 Ru4 2.3257(10) . ?
Ru3 Cl2 2.385(2) . ?
Ru4 N10 2.020(7) . ?
Ru4 N12 2.043(7) . ?
Ru4 O4 2.052(6) . ?
Ru4 N8 2.054(7) . ?
N1 C5 1.322(10) . ?
N1 C6 1.436(10) . ?
N2 C5 1.329(10) . ?
N2 C12 1.421(10) . ?
N3 C18 1.348(11) . ?
N3 C19 1.440(10) . ?
N4 C18 1.337(10) . ?
N4 C25 1.444(10) . ?
N5 C31 1.329(10) . ?
N5 C32 1.435(10) . ?
N6 C31 1.313(10) . ?
N6 C38 1.420(10) . ?
N7 C48 1.312(10) . ?
N7 C55 1.426(11) . ?
N8 C48 1.314(11) . ?
N8 C49 1.424(10) . ?
N9 C61 1.359(9) . ?
N9 C68 1.438(10) . ?
N10 C61 1.286(11) . ?
N10 C62 1.437(9) . ?
N11 C74 1.303(11) . ?
N11 C81 1.446(10) . ?
N12 C74 1.331(11) . ?
N12 C75 1.412(12) . ?
O1 C1 1.263(10) . ?
O2 C1 1.246(10) . ?
O3 C44 1.262(11) . ?
O4 C44 1.267(11) . ?
C1 C2 1.536(12) . ?
C2 C3 1.499(14) . ?
C3 C4 1.496(14) . ?
C4 C4 1.30(2) 2_677 ?
C6 C7 1.386(12) . ?
C6 C11 1.392(12) . ?
C7 C8 1.400(12) . ?
C8 C9 1.369(12) . ?
C8 Cl3 1.742(8) . ?
C9 C10 1.371(12) . ?
C10 C11 1.384(12) . ?
C10 Cl4 1.741(9) . ?
C12 C13 1.383(12) . ?
C12 C17 1.391(12) . ?
C13 C14 1.393(12) . ?
C14 C15 1.384(13) . ?
C14 Cl5 1.735(9) . ?
C15 C16 1.365(13) . ?
C16 C17 1.391(12) . ?
C16 Cl6 1.747(9) . ?
C19 C20 1.390(12) . ?
C19 C24 1.388(12) . ?
C20 C21 1.385(12) . ?
C21 C22 1.384(14) . ?
C21 Cl7 1.745(9) . ?
C22 C23 1.395(14) . ?
C23 C24 1.384(12) . ?
C23 Cl8 1.739(10) . ?
C25 C26 1.352(11) . ?
C25 C30 1.399(11) . ?
C26 C27 1.386(12) . ?
C27 C28 1.368(12) . ?
C27 Cl9 1.740(9) . ?
C28 C29 1.392(13) . ?
C29 C30 1.386(12) . ?
C29 Cl10 1.736(9) . ?
C32 C33 1.365(13) . ?
C32 C37 1.406(13) . ?
C33 C34 1.405(12) . ?
C34 C35 1.385(14) . ?
C34 Cl11 1.729(11) . ?
C35 C36 1.379(15) . ?
C36 C37 1.372(13) . ?
C36 Cl12 1.739(10) . ?
C38 C43 1.397(13) . ?
C38 C39 1.402(12) . ?
C39 C40 1.383(13) . ?
C40 C41 1.375(14) . ?
C40 Cl13 1.730(10) . ?
C41 C42 1.376(15) . ?
C42 C43 1.395(14) . ?
C42 Cl14 1.736(10) . ?
C44 C45 1.544(13) . ?
C45 C46 1.526(18) . ?
C46 C47 1.557(19) . ?
C46 C47A 1.563(19) . ?
C49 C50 1.391(12) . ?
C49 C54 1.402(12) . ?
C50 C51 1.393(13) . ?
C51 C52 1.376(14) . ?
C51 Cl16 1.736(10) . ?
C52 C53 1.392(13) . ?
C53 C54 1.368(12) . ?
C53 Cl15 1.744(9) . ?
C55 C60 1.387(13) . ?
C55 C56 1.396(13) . ?
C56 C57 1.381(14) . ?
C57 C58 1.387(14) . ?
C57 Cl17 1.740(10) . ?
C58 C59 1.369(14) . ?
C59 C60 1.388(13) . ?
C59 Cl18 1.743(10) . ?
C62 C67 1.342(12) . ?
C62 C63 1.428(12) . ?
C63 C64 1.391(12) . ?
C64 C65 1.385(13) . ?
C64 Cl21 1.747(10) . ?
C65 C66 1.350(13) . ?
C66 C67 1.404(12) . ?
C66 Cl22 1.729(10) . ?
C68 C73 1.388(12) . ?
C68 C69 1.392(12) . ?
C69 C70 1.387(12) . ?
C70 C71 1.377(14) . ?
C70 Cl19 1.733(10) . ?
C71 C72 1.373(14) . ?
C72 C73 1.367(13) . ?
C72 Cl20 1.732(9) . ?
C75 C76 1.388(13) . ?
C75 C80 1.395(13) . ?
C76 C77 1.384(13) . ?
C77 C78 1.380(15) . ?
C77 Cl23 1.749(10) . ?
C78 C79 1.368(16) . ?
C79 C80 1.399(14) . ?
C79 Cl24 1.742(11) . ?
C81 C86 1.364(12) . ?
C81 C82 1.412(13) . ?
C82 C83 1.389(13) . ?
C83 C84 1.381(14) . ?
C83 Cl26 1.747(10) . ?
C84 C85 1.361(14) . ?
C85 C86 1.388(13) . ?
C85 Cl25 1.726(10) . ?
C47A C47 0.88(2) . ?
C47A C47 1.01(3) 2_676 ?
C47A C47A 1.30(4) 2_676 ?
C47 C47A 1.01(3) 2_676 ?
C47 C47 1.38(4) 2_676 ?
