#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308141.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_4308141
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         'C38 H32.50 Cl9 N4 O5 Ru2'
_chemical_formula_sum            'C38 H32.5 Cl9 N4 O5 Ru2'
_chemical_formula_weight         1146.37
_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                108.2980(10)
_cell_angle_beta                 97.3280(10)
_cell_angle_gamma                109.8980(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1616(7)
_cell_length_b                   12.8807(8)
_cell_length_c                   17.4883(11)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.631
_cell_measurement_theta_min      2.497
_cell_volume                     2165.9(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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25354
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         o
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7203
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'AxScale in APEX2 (bruker, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'irregular chunk'
_exptl_crystal_F_000             1139
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0310P)²+2.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                9279
_reflns_number_total             9797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070123l-file002_4.cif
_cod_data_source_block           comp3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C38 H32.50 Cl9 N4 O5 Ru2'
_cod_database_code               4308141
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 0.566726(14) 0.575218(12) 0.181571(9) 0.01177(4) Uani 1 1 d . . .
Ru2 Ru 0.578327(14) 0.410039(12) 0.203752(9) 0.01167(4) Uani 1 1 d . . .
Cl1 Cl 0.52670(5) 0.72521(4) 0.13507(3) 0.01837(9) Uani 1 1 d . . .
Cl5 Cl 0.72423(6) 0.33505(4) 0.52429(3) 0.02494(11) Uani 1 1 d . . .
Cl7 Cl 0.51998(6) 1.02622(4) 0.40747(3) 0.02951(12) Uani 1 1 d . . .
Cl3 Cl 0.89307(6) 1.10273(4) 0.50659(3) 0.02614(11) Uani 1 1 d . . .
Cl8 Cl 0.16275(6) -0.02735(4) 0.20683(3) 0.02723(11) Uani 1 1 d . . .
Cl9 Cl 0.35299(6) 0.30439(5) 0.52188(3) 0.02937(12) Uani 1 1 d . . .
Cl2 Cl 0.88600(6) 1.04174(5) 0.18737(3) 0.02969(12) Uani 1 1 d . . .
C21 C 0.38414(18) 0.32203(16) 0.30180(12) 0.0144(3) Uani 1 1 d . . .
C23 C 0.2526(2) 0.11892(17) 0.27644(13) 0.0190(4) Uani 1 1 d . . .
C24 C 0.2606(2) 0.14644(18) 0.36106(13) 0.0200(4) Uani 1 1 d . . .
H24 H 0.2176 0.0868 0.3810 0.024 Uiso 1 1 calc R . .
C26 C 0.39466(19) 0.35297(17) 0.38700(12) 0.0163(4) Uani 1 1 d . . .
H26 H 0.4427 0.4334 0.4251 0.020 Uiso 1 1 calc R . .
C22 C 0.31427(19) 0.20419(17) 0.24578(12) 0.0175(4) Uani 1 1 d . . .
H22 H 0.3090 0.1828 0.1879 0.021 Uiso 1 1 calc R . .
C25 C 0.3337(2) 0.26411(18) 0.41489(12) 0.0188(4) Uani 1 1 d . . .
C1 C 0.79571(18) 0.81150(16) 0.30086(12) 0.0155(4) Uani 1 1 d . . .
C2 C 0.82003(19) 0.85891(17) 0.24010(12) 0.0179(4) Uani 1 1 d . . .
H2 H 0.8058 0.8081 0.1840 0.021 Uiso 1 1 calc R . .
C6 C 0.82149(19) 0.88710(17) 0.38355(12) 0.0166(4) Uani 1 1 d . . .
H6 H 0.8069 0.8553 0.4254 0.020 Uiso 1 1 calc R . .
C3 C 0.8653(2) 0.98139(18) 0.26326(13) 0.0204(4) Uani 1 1 d . . .
C5 C 0.8688(2) 1.00952(17) 0.40385(12) 0.0190(4) Uani 1 1 d . . .
C4 C 0.8909(2) 1.05904(18) 0.34479(13) 0.0214(4) Uani 1 1 d . . .
H4 H 0.9225 1.1430 0.3594 0.026 Uiso 1 1 calc R . .
C14 C 0.39361(19) 0.67536(17) 0.28125(12) 0.0151(3) Uani 1 1 d . . .
C18 C 0.4186(2) 0.87635(18) 0.34905(12) 0.0205(4) Uani 1 1 d . . .
C19 C 0.4749(2) 0.79442(17) 0.32864(12) 0.0184(4) Uani 1 1 d . . .
H19 H 0.5677 0.8192 0.3467 0.022 Uiso 1 1 calc R . .
C15 C 0.25805(19) 0.63911(17) 0.25257(13) 0.0178(4) Uani 1 1 d . . .
H15 H 0.2028 0.5580 0.2187 0.021 Uiso 1 1 calc R . .
C17 C 0.2836(2) 0.84326(19) 0.32403(13) 0.0225(4) Uani 1 1 d . . .
H17 H 0.2459 0.9001 0.3401 0.027 Uiso 1 1 calc R . .
C16 C 0.2056(2) 0.72430(19) 0.27469(14) 0.0214(4) Uani 1 1 d . . .
Cl6 Cl 0.03655(5) 0.68102(5) 0.23783(4) 0.03386(13) Uani 1 1 d . . .
N3 N 0.44972(16) 0.58884(14) 0.26207(10) 0.0141(3) Uani 1 1 d . . .
N1 N 0.73634(16) 0.68474(14) 0.27632(10) 0.0141(3) Uani 1 1 d . . .
N4 N 0.44412(16) 0.41282(14) 0.27185(10) 0.0141(3) Uani 1 1 d . . .
C20 C 0.40496(18) 0.50170(16) 0.28891(12) 0.0149(3) Uani 1 1 d . . .
H20A H 0.3076 0.4654 0.2677 0.018 Uiso 1 1 calc R . .
H20B H 0.4252 0.5394 0.3504 0.018 Uiso 1 1 calc R . .
O1 O 0.70468(13) 0.40452(12) 0.12871(8) 0.0163(3) Uani 1 1 d . . .
O2 O 0.68053(14) 0.55453(12) 0.09965(8) 0.0166(3) Uani 1 1 d . . .
O3 O 0.42573(13) 0.29753(12) 0.10055(8) 0.0161(3) Uani 1 1 d . . .
O4 O 0.39756(13) 0.45550(12) 0.08725(8) 0.0170(3) Uani 1 1 d . . .
C31 C 0.36345(19) 0.34415(17) 0.06565(12) 0.0163(4) Uani 1 1 d . . .
C32 C 0.2393(2) 0.26027(18) -0.00291(13) 0.0217(4) Uani 1 1 d . . .
H32A H 0.2240 0.2996 -0.0413 0.026 Uiso 1 1 calc R . .
H32B H 0.2512 0.1878 -0.0352 0.026 Uiso 1 1 calc R . .
C33 C 0.1216(3) 0.2245(3) 0.0299(2) 0.0483(7) Uani 1 1 d . . .
C27 C 0.72389(19) 0.47331(17) 0.08878(12) 0.0159(4) Uani 1 1 d . . .
C28 C 0.7999(2) 0.45835(19) 0.02378(13) 0.0214(4) Uani 1 1 d . . .
H28A H 0.7414 0.4380 -0.0310 0.026 Uiso 1 1 calc R . .
H28B H 0.8746 0.5357 0.0374 0.026 Uiso 1 1 calc R . .
C29 C 0.8527(2) 0.3647(2) 0.01634(14) 0.0274(5) Uani 1 1 d . . .
H29 H 0.9188 0.3773 0.0623 0.033 Uiso 1 1 calc R . .
N2 N 0.73397(15) 0.52109(14) 0.30437(10) 0.0138(3) Uani 1 1 d . . .
C7 C 0.78811(18) 0.63704(16) 0.32114(12) 0.0146(3) Uani 1 1 d . . .
H7A H 0.8807 0.6572 0.3179 0.018 Uiso 1 1 calc R . .
H7B H 0.7913 0.6788 0.3800 0.018 Uiso 1 1 calc R . .
C8 C 0.79685(18) 0.47206(16) 0.35108(11) 0.0146(3) Uani 1 1 d . . .
C9 C 0.90480(19) 0.44883(16) 0.33178(12) 0.0166(4) Uani 1 1 d . . .
H9 H 0.9417 0.4704 0.2902 0.020 Uiso 1 1 calc R . .
C13 C 0.74226(19) 0.43916(16) 0.41153(12) 0.0163(4) Uani 1 1 d . . .
H13 H 0.6687 0.4551 0.4246 0.020 Uiso 1 1 calc R . .
C12 C 0.7968(2) 0.38280(17) 0.45237(12) 0.0176(4) Uani 1 1 d . . .
C11 C 0.9057(2) 0.36050(17) 0.43592(12) 0.0185(4) Uani 1 1 d . . .
H11 H 0.9439 0.3240 0.4654 0.022 Uiso 1 1 calc R . .
C10 C 0.95714(19) 0.39341(17) 0.37478(13) 0.0180(4) Uani 1 1 d . . .
C35 C 0.6021(2) 0.16596(18) 0.25496(13) 0.0208(4) Uani 1 1 d . . .
H35A H 0.5604 0.1896 0.3004 0.025 Uiso 1 1 calc R . .
H35B H 0.6964 0.1881 0.2799 0.025 Uiso 1 1 calc R . .
C36 C 0.5321(2) 0.03163(18) 0.20319(14) 0.0258(4) Uani 1 1 d . . .
H36A H 0.4429 -0.0015 0.2114 0.031 Uiso 1 1 calc R . .
H36B H 0.5836 -0.0115 0.2184 0.031 Uiso 1 1 calc R . .
C38 C 0.5987(3) 0.1482(2) 0.11982(14) 0.0294(5) Uani 1 1 d . . .
H38A H 0.6922 0.1637 0.1208 0.035 Uiso 1 1 calc R . .
H38B H 0.5586 0.1625 0.0724 0.035 Uiso 1 1 calc R . .
C37 C 0.5240(3) 0.0220(2) 0.11261(15) 0.0377(6) Uani 1 1 d . . .
H37A H 0.5652 -0.0311 0.0848 0.045 Uiso 1 1 calc R . .
H37B H 0.4310 -0.0097 0.0804 0.045 Uiso 1 1 calc R . .
O6 O 0.58875(15) 0.22342(12) 0.19784(9) 0.0206(3) Uani 1 1 d . . .
Cl4 Cl 1.08963(5) 0.36059(4) 0.35033(4) 0.02555(11) Uani 1 1 d . . .
C30 C 0.8135(3) 0.2667(3) -0.04962(18) 0.0441(7) Uani 1 1 d . . .
H30A H 0.7476 0.2516 -0.0966 0.053 Uiso 1 1 calc R . .
H30B H 0.8508 0.2102 -0.0507 0.053 Uiso 1 1 calc R . .
C34A C 0.1072(4) 0.2566(5) 0.1007(3) 0.0288(9) Uani 0.50 1 d P . .
H34A H 0.0524 0.1999 0.1189 0.035 Uiso 0.50 1 calc PR . .
H34B H 0.1508 0.3383 0.1372 0.035 Uiso 1 1 calc R . .
C34B C 0.0494(9) 0.1343(10) 0.0324(7) 0.107(4) Uani 0.50 1 d P . .
H34C H 0.0220 0.1347 0.0817 0.129 Uiso 0.50 1 calc PR . .
H34D H 0.0188 0.0615 -0.0150 0.129 Uiso 0.50 1 calc PR . .
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
N3 Ru1 O2 177.77(6) . . ?
N3 Ru1 N1 92.14(6) . . ?
O2 Ru1 N1 89.08(6) . . ?
N3 Ru1 O4 88.15(6) . . ?
O2 Ru1 O4 90.52(5) . . ?
N1 Ru1 O4 176.26(6) . . ?
N3 Ru1 Ru2 89.87(4) . . ?
O2 Ru1 Ru2 88.27(4) . . ?
N1 Ru1 Ru2 89.89(4) . . ?
O4 Ru1 Ru2 86.38(4) . . ?
N3 Ru1 Cl1 92.29(4) . . ?
O2 Ru1 Cl1 89.34(4) . . ?
N1 Ru1 Cl1 99.67(4) . . ?
O4 Ru1 Cl1 84.04(4) . . ?
Ru2 Ru1 Cl1 170.104(14) . . ?
N2 Ru2 N4 93.20(6) . . ?
N2 Ru2 O3 178.28(6) . . ?
N4 Ru2 O3 88.50(6) . . ?
N2 Ru2 O1 90.04(6) . . ?
N4 Ru2 O1 176.46(6) . . ?
O3 Ru2 O1 88.27(5) . . ?
N2 Ru2 Ru1 89.33(4) . . ?
N4 Ru2 Ru1 89.41(4) . . ?
O3 Ru2 Ru1 90.94(4) . . ?
O1 Ru2 Ru1 89.19(4) . . ?
N2 Ru2 O6 98.01(6) . . ?
N4 Ru2 O6 98.76(6) . . ?
O3 Ru2 O6 81.46(5) . . ?
O1 Ru2 O6 82.19(5) . . ?
Ru1 Ru2 O6 168.65(3) . . ?
C22 C21 C26 120.83(17) . . ?
C22 C21 N4 119.81(17) . . ?
C26 C21 N4 119.36(17) . . ?
C22 C23 C24 122.42(18) . . ?
C22 C23 Cl8 118.65(16) . . ?
C24 C23 Cl8 118.93(15) . . ?
C25 C24 C23 117.34(18) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C25 C26 C21 118.65(18) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
C23 C22 C21 118.39(18) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C25 C26 122.34(18) . . ?
C24 C25 Cl9 120.00(15) . . ?
C26 C25 Cl9 117.66(16) . . ?
C6 C1 C2 120.20(17) . . ?
C6 C1 N1 120.54(17) . . ?
C2 C1 N1 119.14(17) . . ?
C3 C2 C1 118.58(18) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C5 C6 C1 118.97(18) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C2 C3 C4 122.66(18) . . ?
C2 C3 Cl2 119.39(16) . . ?
C4 C3 Cl2 117.91(15) . . ?
C4 C5 C6 122.21(18) . . ?
C4 C5 Cl3 119.18(15) . . ?
C6 C5 Cl3 118.54(15) . . ?
C5 C4 C3 117.34(18) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C19 C14 C15 120.82(17) . . ?
C19 C14 N3 119.56(17) . . ?
C15 C14 N3 119.62(17) . . ?
C19 C18 C17 122.09(19) . . ?
C19 C18 Cl7 119.19(17) . . ?
C17 C18 Cl7 118.72(15) . . ?
C18 C19 C14 118.87(19) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
C16 C15 C14 118.37(19) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C16 C17 C18 117.58(18) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C17 C16 C15 122.21(19) . . ?
C17 C16 Cl6 118.79(16) . . ?
C15 C16 Cl6 119.00(17) . . ?
C20 N3 C14 115.72(16) . . ?
C20 N3 Ru1 118.45(13) . . ?
C14 N3 Ru1 124.97(12) . . ?
C7 N1 C1 117.83(16) . . ?
C7 N1 Ru1 118.62(13) . . ?
C1 N1 Ru1 123.35(12) . . ?
C20 N4 C21 116.02(16) . . ?
C20 N4 Ru2 119.71(12) . . ?
C21 N4 Ru2 124.25(12) . . ?
N3 C20 N4 121.72(17) . . ?
N3 C20 H20A 106.9 . . ?
N4 C20 H20A 106.9 . . ?
N3 C20 H20B 106.9 . . ?
N4 C20 H20B 106.9 . . ?
H20A C20 H20B 106.7 . . ?
C27 O1 Ru2 118.60(12) . . ?
C27 O2 Ru1 119.91(12) . . ?
C31 O3 Ru2 117.31(12) . . ?
C31 O4 Ru1 120.68(12) . . ?
O4 C31 O3 123.76(18) . . ?
O4 C31 C32 118.94(17) . . ?
O3 C31 C32 117.25(17) . . ?
C33 C32 C31 112.32(19) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34B C33 C34A 77.0(6) . . ?
C34B C33 C32 135.4(7) . . ?
C34A C33 C32 131.7(3) . . ?
O2 C27 O1 123.44(17) . . ?
O2 C27 C28 117.01(17) . . ?
O1 C27 C28 119.54(17) . . ?
C29 C28 C27 114.41(17) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 123.8(2) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C7 N2 C8 119.20(16) . . ?
C7 N2 Ru2 120.69(13) . . ?
C8 N2 Ru2 119.58(12) . . ?
N2 C7 N1 120.89(17) . . ?
N2 C7 H7A 107.1 . . ?
N1 C7 H7A 107.1 . . ?
N2 C7 H7B 107.1 . . ?
N1 C7 H7B 107.1 . . ?
H7A C7 H7B 106.8 . . ?
C13 C8 C9 120.58(17) . . ?
C13 C8 N2 118.91(17) . . ?
C9 C8 N2 120.31(17) . . ?
C10 C9 C8 118.44(18) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C12 C13 C8 119.07(18) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
C11 C12 C13 121.86(18) . . ?
C11 C12 Cl5 118.85(15) . . ?
C13 C12 Cl5 119.27(16) . . ?
C12 C11 C10 117.66(17) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C9 C10 C11 122.37(18) . . ?
C9 C10 Cl4 119.33(16) . . ?
C11 C10 Cl4 118.28(15) . . ?
O6 C35 C36 105.83(16) . . ?
O6 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O6 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 103.99(17) . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
O6 C38 C37 104.94(18) . . ?
O6 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
O6 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.8 . . ?
C38 C37 C36 104.79(18) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C35 O6 C38 105.41(15) . . ?
C35 O6 Ru2 137.46(12) . . ?
C38 O6 Ru2 116.74(12) . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
C33 C34A H34A 120.0 . . ?
C33 C34A H34B 120.0 . . ?
H34A C34A H34B 120.0 . . ?
C33 C34B H34C 120.0 . . ?
C33 C34B H34D 120.0 . . ?
H34C C34B H34D 120.0 . . ?
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 2.0465(16) . ?
Ru1 O2 2.0474(13) . ?
Ru1 N1 2.0576(16) . ?
Ru1 O4 2.0713(14) . ?
Ru1 Ru2 2.3210(2) . ?
Ru1 Cl1 2.4648(5) . ?
Ru2 N2 2.0270(16) . ?
Ru2 N4 2.0318(16) . ?
Ru2 O3 2.0376(13) . ?
Ru2 O1 2.0490(13) . ?
Ru2 O6 2.4165(13) . ?
Cl5 C12 1.739(2) . ?
Cl7 C18 1.741(2) . ?
Cl3 C5 1.744(2) . ?
Cl8 C23 1.732(2) . ?
Cl9 C25 1.740(2) . ?
Cl2 C3 1.739(2) . ?
C21 C22 1.392(3) . ?
C21 C26 1.394(3) . ?
C21 N4 1.425(2) . ?
C23 C22 1.385(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C26 C25 1.384(3) . ?
C26 H26 0.9500 . ?
C22 H22 0.9500 . ?
C1 C6 1.393(3) . ?
C1 C2 1.394(3) . ?
C1 N1 1.428(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C6 C5 1.387(3) . ?
C6 H6 0.9500 . ?
C3 C4 1.386(3) . ?
C5 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C14 C19 1.387(3) . ?
C14 C15 1.392(3) . ?
C14 N3 1.429(2) . ?
C18 C19 1.381(3) . ?
C18 C17 1.386(3) . ?
C19 H19 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C17 C16 1.386(3) . ?
C17 H17 0.9500 . ?
C16 Cl6 1.743(2) . ?
N3 C20 1.319(2) . ?
N1 C7 1.325(2) . ?
N4 C20 1.323(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O1 C27 1.271(2) . ?
O2 C27 1.268(2) . ?
O3 C31 1.274(2) . ?
O4 C31 1.263(2) . ?
C31 C32 1.506(3) . ?
C32 C33 1.488(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34B 1.185(9) . ?
C33 C34A 1.226(6) . ?
C27 C28 1.506(3) . ?
C28 C29 1.492(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.303(4) . ?
C29 H29 0.9500 . ?
N2 C7 1.322(2) . ?
N2 C8 1.428(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.392(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C13 C12 1.387(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.385(3) . ?
C11 C10 1.388(3) . ?
C11 H11 0.9500 . ?
C10 Cl4 1.738(2) . ?
C35 O6 1.438(2) . ?
C35 C36 1.530(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.538(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 O6 1.448(2) . ?
C38 C37 1.508(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C30 H30A 0.9500 . ?
C30 H30B 0.9500 . ?
C34A H34A 0.9500 . ?
C34A H34B 0.9500 . ?
C34B H34C 0.9500 . ?
C34B H34D 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ru1 Ru2 N2 -86.63(6) . . . . ?
O2 Ru1 Ru2 N2 94.59(6) . . . . ?
N1 Ru1 Ru2 N2 5.51(6) . . . . ?
O4 Ru1 Ru2 N2 -174.78(6) . . . . ?
Cl1 Ru1 Ru2 N2 170.70(9) . . . . ?
N3 Ru1 Ru2 N4 6.57(6) . . . . ?
O2 Ru1 Ru2 N4 -172.20(6) . . . . ?
N1 Ru1 Ru2 N4 98.71(6) . . . . ?
O4 Ru1 Ru2 N4 -81.58(6) . . . . ?
Cl1 Ru1 Ru2 N4 -96.10(9) . . . . ?
N3 Ru1 Ru2 O3 95.07(6) . . . . ?
O2 Ru1 Ru2 O3 -83.71(6) . . . . ?
N1 Ru1 Ru2 O3 -172.79(6) . . . . ?
O4 Ru1 Ru2 O3 6.92(5) . . . . ?
Cl1 Ru1 Ru2 O3 -7.60(8) . . . . ?
N3 Ru1 Ru2 O1 -176.68(6) . . . . ?
O2 Ru1 Ru2 O1 4.54(5) . . . . ?
N1 Ru1 Ru2 O1 -84.54(6) . . . . ?
O4 Ru1 Ru2 O1 95.17(5) . . . . ?
Cl1 Ru1 Ru2 O1 80.65(8) . . . . ?
N3 Ru1 Ru2 O6 142.82(19) . . . . ?
O2 Ru1 Ru2 O6 -35.96(19) . . . . ?
N1 Ru1 Ru2 O6 -125.04(19) . . . . ?
O4 Ru1 Ru2 O6 54.67(19) . . . . ?
Cl1 Ru1 Ru2 O6 40.2(2) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
Cl8 C23 C24 C25 179.75(15) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
N4 C21 C26 C25 178.75(17) . . . . ?
C24 C23 C22 C21 -1.5(3) . . . . ?
Cl8 C23 C22 C21 178.73(15) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
N4 C21 C22 C23 -177.38(17) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C23 C24 C25 Cl9 -177.77(15) . . . . ?
C21 C26 C25 C24 -1.3(3) . . . . ?
C21 C26 C25 Cl9 177.92(14) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
N1 C1 C2 C3 173.68(18) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
N1 C1 C6 C5 -174.59(17) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C1 C2 C3 Cl2 -175.81(15) . . . . ?
C1 C6 C5 C4 0.2(3) . . . . ?
C1 C6 C5 Cl3 176.92(15) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
Cl3 C5 C4 C3 -177.42(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
Cl2 C3 C4 C5 177.35(16) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
Cl7 C18 C19 C14 -179.26(15) . . . . ?
C15 C14 C19 C18 1.8(3) . . . . ?
N3 C14 C19 C18 -177.81(17) . . . . ?
C19 C14 C15 C16 -2.0(3) . . . . ?
N3 C14 C15 C16 177.67(17) . . . . ?
C19 C18 C17 C16 -2.2(3) . . . . ?
Cl7 C18 C17 C16 177.39(15) . . . . ?
C18 C17 C16 C15 2.0(3) . . . . ?
C18 C17 C16 Cl6 -176.86(15) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 Cl6 178.88(15) . . . . ?
C19 C14 N3 C20 120.2(2) . . . . ?
C15 C14 N3 C20 -59.4(2) . . . . ?
C19 C14 N3 Ru1 -70.6(2) . . . . ?
C15 C14 N3 Ru1 109.76(18) . . . . ?
O2 Ru1 N3 C20 24.2(16) . . . . ?
N1 Ru1 N3 C20 -98.98(15) . . . . ?
O4 Ru1 N3 C20 77.29(14) . . . . ?
Ru2 Ru1 N3 C20 -9.09(14) . . . . ?
Cl1 Ru1 N3 C20 161.25(14) . . . . ?
O2 Ru1 N3 C14 -144.7(14) . . . . ?
N1 Ru1 N3 C14 92.13(15) . . . . ?
O4 Ru1 N3 C14 -91.61(15) . . . . ?
Ru2 Ru1 N3 C14 -177.99(15) . . . . ?
Cl1 Ru1 N3 C14 -7.65(15) . . . . ?
C6 C1 N1 C7 -49.6(2) . . . . ?
C2 C1 N1 C7 134.44(19) . . . . ?
C6 C1 N1 Ru1 125.27(16) . . . . ?
C2 C1 N1 Ru1 -50.7(2) . . . . ?
N3 Ru1 N1 C7 84.28(14) . . . . ?
O2 Ru1 N1 C7 -93.86(14) . . . . ?
O4 Ru1 N1 C7 -10.0(10) . . . . ?
Ru2 Ru1 N1 C7 -5.59(14) . . . . ?
Cl1 Ru1 N1 C7 176.97(13) . . . . ?
N3 Ru1 N1 C1 -90.51(14) . . . . ?
O2 Ru1 N1 C1 91.36(14) . . . . ?
O4 Ru1 N1 C1 175.2(8) . . . . ?
Ru2 Ru1 N1 C1 179.63(14) . . . . ?
Cl1 Ru1 N1 C1 2.18(14) . . . . ?
C22 C21 N4 C20 121.0(2) . . . . ?
C26 C21 N4 C20 -58.0(2) . . . . ?
C22 C21 N4 Ru2 -57.2(2) . . . . ?
C26 C21 N4 Ru2 123.76(16) . . . . ?
N2 Ru2 N4 C20 83.11(15) . . . . ?
O3 Ru2 N4 C20 -97.15(15) . . . . ?
O1 Ru2 N4 C20 -72.9(9) . . . . ?
Ru1 Ru2 N4 C20 -6.19(14) . . . . ?
O6 Ru2 N4 C20 -178.27(14) . . . . ?
N2 Ru2 N4 C21 -98.71(15) . . . . ?
O3 Ru2 N4 C21 81.03(15) . . . . ?
O1 Ru2 N4 C21 105.3(9) . . . . ?
Ru1 Ru2 N4 C21 171.99(14) . . . . ?
O6 Ru2 N4 C21 -0.09(15) . . . . ?
C14 N3 C20 N4 176.70(17) . . . . ?
Ru1 N3 C20 N4 6.8(2) . . . . ?
C21 N4 C20 N3 -177.59(17) . . . . ?
Ru2 N4 C20 N3 0.7(3) . . . . ?
N2 Ru2 O1 C27 -97.25(14) . . . . ?
N4 Ru2 O1 C27 58.8(9) . . . . ?
O3 Ru2 O1 C27 83.05(14) . . . . ?
Ru1 Ru2 O1 C27 -7.92(13) . . . . ?
O6 Ru2 O1 C27 164.67(14) . . . . ?
N3 Ru1 O2 C27 -36.3(15) . . . . ?
N1 Ru1 O2 C27 87.00(14) . . . . ?
O4 Ru1 O2 C27 -89.28(14) . . . . ?
Ru2 Ru1 O2 C27 -2.92(14) . . . . ?
Cl1 Ru1 O2 C27 -173.32(14) . . . . ?
N2 Ru2 O3 C31 -108.4(19) . . . . ?
N4 Ru2 O3 C31 80.20(14) . . . . ?
O1 Ru2 O3 C31 -98.34(13) . . . . ?
Ru1 Ru2 O3 C31 -9.18(13) . . . . ?
O6 Ru2 O3 C31 179.29(14) . . . . ?
N3 Ru1 O4 C31 -97.32(14) . . . . ?
O2 Ru1 O4 C31 80.90(14) . . . . ?
N1 Ru1 O4 C31 -2.9(9) . . . . ?
Ru2 Ru1 O4 C31 -7.34(13) . . . . ?
Cl1 Ru1 O4 C31 170.18(14) . . . . ?
Ru1 O4 C31 O3 2.2(3) . . . . ?
Ru1 O4 C31 C32 179.68(13) . . . . ?
Ru2 O3 C31 O4 6.0(2) . . . . ?
Ru2 O3 C31 C32 -171.58(13) . . . . ?
O4 C31 C32 C33 -92.5(2) . . . . ?
O3 C31 C32 C33 85.2(2) . . . . ?
C31 C32 C33 C34B -113.1(8) . . . . ?
C31 C32 C33 C34A 5.3(5) . . . . ?
Ru1 O2 C27 O1 -2.6(3) . . . . ?
Ru1 O2 C27 C28 176.35(13) . . . . ?
Ru2 O1 C27 O2 8.0(3) . . . . ?
Ru2 O1 C27 C28 -170.99(14) . . . . ?
O2 C27 C28 C29 177.71(18) . . . . ?
O1 C27 C28 C29 -3.3(3) . . . . ?
C27 C28 C29 C30 114.2(3) . . . . ?
N4 Ru2 N2 C7 -96.72(15) . . . . ?
O3 Ru2 N2 C7 91.9(19) . . . . ?
O1 Ru2 N2 C7 81.84(14) . . . . ?
Ru1 Ru2 N2 C7 -7.35(14) . . . . ?
O6 Ru2 N2 C7 163.96(14) . . . . ?
N4 Ru2 N2 C8 91.72(14) . . . . ?
O3 Ru2 N2 C8 -79.6(19) . . . . ?
O1 Ru2 N2 C8 -89.72(14) . . . . ?
Ru1 Ru2 N2 C8 -178.92(13) . . . . ?
O6 Ru2 N2 C8 -7.60(14) . . . . ?
C8 N2 C7 N1 176.52(16) . . . . ?
Ru2 N2 C7 N1 4.9(2) . . . . ?
C1 N1 C7 N2 176.58(16) . . . . ?
Ru1 N1 C7 N2 1.5(2) . . . . ?
C7 N2 C8 C13 105.5(2) . . . . ?
Ru2 N2 C8 C13 -82.81(19) . . . . ?
C7 N2 C8 C9 -79.6(2) . . . . ?
Ru2 N2 C8 C9 92.14(19) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
N2 C8 C9 C10 -175.52(17) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
N2 C8 C13 C12 174.92(17) . . . . ?
C8 C13 C12 C11 1.3(3) . . . . ?
C8 C13 C12 Cl5 -176.93(14) . . . . ?
C13 C12 C11 C10 -1.9(3) . . . . ?
Cl5 C12 C11 C10 176.38(14) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 Cl4 178.65(14) . . . . ?
C12 C11 C10 C9 1.2(3) . . . . ?
C12 C11 C10 Cl4 -177.42(14) . . . . ?
O6 C35 C36 C37 18.9(2) . . . . ?
O6 C38 C37 C36 -26.3(3) . . . . ?
C35 C36 C37 C38 4.6(3) . . . . ?
C36 C35 O6 C38 -36.3(2) . . . . ?
C36 C35 O6 Ru2 151.49(15) . . . . ?
C37 C38 O6 C35 39.4(2) . . . . ?
C37 C38 O6 Ru2 -146.57(16) . . . . ?
N2 Ru2 O6 C35 47.15(19) . . . . ?
N4 Ru2 O6 C35 -47.37(19) . . . . ?
O3 Ru2 O6 C35 -134.51(19) . . . . ?
O1 Ru2 O6 C35 136.08(19) . . . . ?
Ru1 Ru2 O6 C35 177.03(14) . . . . ?
N2 Ru2 O6 C38 -124.40(15) . . . . ?
N4 Ru2 O6 C38 141.09(15) . . . . ?
O3 Ru2 O6 C38 53.95(15) . . . . ?
O1 Ru2 O6 C38 -35.46(15) . . . . ?
Ru1 Ru2 O6 C38 5.5(3) . . . . ?
