#------------------------------------------------------------------------------
#$Date: 2023-12-12 10:56:26 +0100 (Tue 12 de Dec de 2023) $
#$Revision: 288243 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001746.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_7001746
loop_
_publ_author_name
'Benet-Buchholz, Jordi'
'Comba, Peter'
'Llobet, Antoni'
'Roeser, Stephan'
'Vadivelu, Prabha'
'Wadepohl, Hubert'
'Wiesner, Sebastian'
_publ_section_title
;
 Iron vs. ruthenium---a comparison of the stereoselectivity in
 catalytic olefin epoxidation
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              5910
_journal_page_last               5923
_journal_paper_doi               10.1039/b902037c
_journal_year                    2009
_chemical_formula_sum            'C28 H31 Cl2 N5 O10 Ru'
_chemical_formula_weight         769.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.742(2)
_cell_angle_beta                 93.481(2)
_cell_angle_gamma                92.838(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4623(3)
_cell_length_b                   12.5488(5)
_cell_length_c                   14.5616(5)
_cell_measurement_reflns_used    6445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1518.40(10)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33392
_diffrn_reflns_theta_full        37.75
_diffrn_reflns_theta_max         37.75
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.710
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         14031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0493
_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)+(0.0616P)²+1.6646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                10582
_reflns_number_total             14031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902037c.txt
_cod_data_source_block           swi1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7001746
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 1.74199(2) -0.411216(12) 0.745207(11) 0.01625(4) Uani 1 1 d . . .
Cl1 Cl 2.01717(7) -0.45527(4) 0.75084(4) 0.02112(10) Uani 1 1 d . . .
N1 N 1.6619(2) -0.57226(14) 0.70645(13) 0.0193(3) Uani 1 1 d . . .
O1 O 1.3144(2) -0.13716(13) 0.80561(13) 0.0238(3) Uani 1 1 d . . .
H1 H 1.2929 -0.0747 0.7973 0.036 Uiso 1 1 calc R . .
C1 C 1.7482(3) -0.66078(17) 0.70299(17) 0.0233(4) Uani 1 1 d . . .
H1A H 1.8606 -0.6518 0.7048 0.028 Uiso 1 1 calc R . .
O2 O 1.5627(2) -0.04648(12) 0.83597(12) 0.0238(4) Uani 1 1 d . . .
H2 H 1.5418 -0.0209 0.8907 0.036 Uiso 1 1 calc R . .
N2 N 1.7457(2) -0.41907(14) 0.88519(13) 0.0183(3) Uani 1 1 d . . .
C2 C 1.6775(4) -0.76397(19) 0.6968(2) 0.0314(6) Uani 1 1 d . . .
H2A H 1.7407 -0.8249 0.6918 0.038 Uiso 1 1 calc R . .
N3 N 1.7835(2) -0.24593(13) 0.79662(12) 0.0167(3) Uani 1 1 d . . .
O3 O 1.5146(3) -0.11032(14) 1.01658(13) 0.0291(4) Uani 1 1 d . . .
C3 C 1.5146(4) -0.7777(2) 0.6980(2) 0.0331(6) Uani 1 1 d . . .
H3 H 1.4647 -0.8475 0.6967 0.040 Uiso 1 1 calc R . .
N4 N 1.7787(2) -0.35948(14) 0.62131(13) 0.0180(3) Uani 1 1 d . . .
O4 O 1.3187(2) -0.24098(14) 0.97872(13) 0.0287(4) Uani 1 1 d . . .
C4 C 1.4252(3) -0.68707(19) 0.70119(19) 0.0283(5) Uani 1 1 d . . .
H4 H 1.3130 -0.6940 0.7020 0.034 Uiso 1 1 calc R . .
N5 N 1.4961(2) -0.38250(13) 0.73492(12) 0.0167(3) Uani 1 1 d . . .
C5 C 1.5028(3) -0.58622(17) 0.70312(16) 0.0214(4) Uani 1 1 d . . .
O5 O 1.5737(3) -0.03711(15) 0.63161(15) 0.0305(4) Uani 1 1 d . . .
C6 C 1.4109(3) -0.48950(17) 0.69257(17) 0.0225(4) Uani 1 1 d . . .
H6A H 1.3093 -0.4959 0.7221 0.027 Uiso 1 1 calc R . .
H6B H 1.3856 -0.4900 0.6252 0.027 Uiso 1 1 calc R . .
O6 O 1.3501(3) -0.14344(17) 0.59823(13) 0.0295(4) Uani 1 1 d . . .
C7 C 1.7764(3) -0.50369(17) 0.92752(16) 0.0212(4) Uani 1 1 d . . .
H7 H 1.7784 -0.5735 0.8904 0.025 Uiso 1 1 calc R . .
C8 C 1.8053(3) -0.4928(2) 1.02350(17) 0.0243(5) Uani 1 1 d . . .
H8 H 1.8250 -0.5543 1.0516 0.029 Uiso 1 1 calc R . .
C9 C 1.8052(3) -0.3907(2) 1.07787(16) 0.0258(5) Uani 1 1 d . . .
H9 H 1.8263 -0.3813 1.1437 0.031 Uiso 1 1 calc R . .
C10 C 1.7737(3) -0.30247(19) 1.03503(16) 0.0241(5) Uani 1 1 d . . .
H10 H 1.7725 -0.2320 1.0711 0.029 Uiso 1 1 calc R . .
C11 C 1.7439(3) -0.31896(16) 0.93891(15) 0.0191(4) Uani 1 1 d . . .
C12 C 1.6999(3) -0.22980(16) 0.88588(14) 0.0186(4) Uani 1 1 d . . .
H12 H 1.7391 -0.1586 0.9242 0.022 Uiso 1 1 calc R . .
C13 C 1.5174(3) -0.23116(16) 0.87026(15) 0.0182(4) Uani 1 1 d . . .
C14 C 1.4779(3) -0.14599(16) 0.80682(16) 0.0200(4) Uani 1 1 d . . .
C15 C 1.5364(3) -0.19198(16) 0.70934(15) 0.0186(4) Uani 1 1 d . . .
C16 C 1.4536(3) -0.30396(16) 0.67365(16) 0.0194(4) Uani 1 1 d . . .
H16A H 1.3373 -0.2978 0.6706 0.023 Uiso 1 1 calc R . .
H16B H 1.4842 -0.3309 0.6097 0.023 Uiso 1 1 calc R . .
C17 C 1.4352(3) -0.34254(15) 0.82731(15) 0.0186(4) Uani 1 1 d . . .
H17A H 1.4555 -0.3950 0.8697 0.022 Uiso 1 1 calc R . .
H17B H 1.3192 -0.3360 0.8198 0.022 Uiso 1 1 calc R . .
C18 C 1.4520(3) -0.18852(17) 0.96385(17) 0.0236(5) Uani 1 1 d . . .
C19 C 1.7203(3) -0.19108(16) 0.71905(14) 0.0179(4) Uani 1 1 d . . .
H19 H 1.7645 -0.1142 0.7306 0.021 Uiso 1 1 calc R . .
C20 C 1.4916(3) -0.11477(18) 0.64229(16) 0.0219(4) Uani 1 1 d . . .
C21 C 1.7828(3) -0.24993(16) 0.63002(15) 0.0187(4) Uani 1 1 d . . .
C22 C 1.8384(3) -0.19621(19) 0.56140(16) 0.0233(4) Uani 1 1 d . . .
H22 H 1.8410 -0.1194 0.5692 0.028 Uiso 1 1 calc R . .
C23 C 1.8903(3) -0.2569(2) 0.48085(17) 0.0264(5) Uani 1 1 d . . .
H23 H 1.9291 -0.2221 0.4329 0.032 Uiso 1 1 calc R . .
C24 C 1.8845(3) -0.3691(2) 0.47158(16) 0.0257(5) Uani 1 1 d . . .
H24 H 1.9180 -0.4121 0.4169 0.031 Uiso 1 1 calc R . .
C25 C 1.8291(3) -0.41728(18) 0.54334(15) 0.0213(4) Uani 1 1 d . . .
H25 H 1.8267 -0.4939 0.5372 0.026 Uiso 1 1 calc R . .
C26 C 1.9516(3) -0.20559(17) 0.82043(16) 0.0210(4) Uani 1 1 d . . .
H26A H 2.0103 -0.2173 0.7640 0.032 Uiso 1 1 calc R . .
H26B H 1.9991 -0.2449 0.8668 0.032 Uiso 1 1 calc R . .
H26C H 1.9561 -0.1280 0.8462 0.032 Uiso 1 1 calc R . .
C27 C 1.2401(4) -0.1924(2) 1.0599(2) 0.0393(8) Uani 1 1 d . . .
H27A H 1.3117 -0.1881 1.1160 0.059 Uiso 1 1 calc R . .
H27B H 1.1439 -0.2368 1.0658 0.059 Uiso 1 1 calc R . .
H27C H 1.2115 -0.1194 1.0527 0.059 Uiso 1 1 calc R . .
C28 C 1.2950(4) -0.0733(3) 0.5346(2) 0.0341(6) Uani 1 1 d . . .
H28A H 1.2835 -0.0006 0.5698 0.051 Uiso 1 1 calc R . .
H28B H 1.1923 -0.1028 0.5036 0.051 Uiso 1 1 calc R . .
H28C H 1.3722 -0.0693 0.4876 0.051 Uiso 1 1 calc R . .
Cl1A Cl 2.06562(10) -0.90578(6) 0.74045(6) 0.02612(18) Uani 0.855(3) 1 d P A 1
O1A O 2.2256(3) -0.9416(2) 0.7494(2) 0.0388(6) Uani 0.855(3) 1 d P A 1
O2A O 1.9677(5) -0.9355(3) 0.8071(3) 0.0579(10) Uani 0.855(3) 1 d P A 1
O3A O 1.9918(5) -0.9487(3) 0.6464(3) 0.0613(11) Uani 0.855(3) 1 d P A 1
O4A O 2.0735(3) -0.79083(18) 0.74666(19) 0.0313(5) Uani 0.855(3) 1 d P A 1
Cl1' Cl 2.0188(11) -0.8707(7) 0.7324(5) 0.050 Uiso 0.145(3) 1 d P A 2
O1' O 2.191(3) -0.8741(17) 0.7403(14) 0.050 Uiso 0.145(3) 1 d P A 2
O2' O 2.030(3) -0.925(2) 0.8432(16) 0.050 Uiso 0.145(3) 1 d P A 2
O3' O 1.972(3) -0.9694(18) 0.6871(16) 0.050 Uiso 0.145(3) 1 d P A 2
O4' O 2.007(3) -0.7707(18) 0.7554(15) 0.050 Uiso 0.145(3) 1 d P A 2
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
_geom_angle_publ_flag
N4 Ru1 N2 162.22(7) . . ?
N4 Ru1 N1 104.56(7) . . ?
N2 Ru1 N1 92.70(7) . . ?
N4 Ru1 N3 81.45(7) . . ?
N2 Ru1 N3 82.19(7) . . ?
N1 Ru1 N3 169.36(7) . . ?
N4 Ru1 N5 92.34(8) . . ?
N2 Ru1 N5 93.75(7) . . ?
N1 Ru1 N5 83.81(7) . . ?
N3 Ru1 N5 87.20(7) . . ?
N4 Ru1 Cl1 87.41(6) . . ?
N2 Ru1 Cl1 87.56(6) . . ?
N1 Ru1 Cl1 92.67(6) . . ?
N3 Ru1 Cl1 96.41(6) . . ?
N5 Ru1 Cl1 176.30(4) . . ?
C5 N1 C1 118.37(19) . . ?
C5 N1 Ru1 112.59(14) . . ?
C1 N1 Ru1 127.63(17) . . ?
N1 C1 C2 122.0(2) . . ?
C7 N2 C11 118.52(19) . . ?
C7 N2 Ru1 128.41(14) . . ?
C11 N2 Ru1 111.95(15) . . ?
C3 C2 C1 119.6(3) . . ?
C26 N3 C19 107.54(16) . . ?
C26 N3 C12 107.43(16) . . ?
C19 N3 C12 117.35(18) . . ?
C26 N3 Ru1 116.74(14) . . ?
C19 N3 Ru1 104.67(11) . . ?
C12 N3 Ru1 103.55(11) . . ?
C2 C3 C4 118.6(2) . . ?
C25 N4 C21 118.65(19) . . ?
C25 N4 Ru1 127.44(16) . . ?
C21 N4 Ru1 112.33(13) . . ?
C18 O4 C27 115.11(19) . . ?
C5 C4 C3 118.9(3) . . ?
C16 N5 C17 106.77(17) . . ?
C16 N5 C6 107.08(18) . . ?
C17 N5 C6 109.57(15) . . ?
C16 N5 Ru1 114.50(13) . . ?
C17 N5 Ru1 112.43(14) . . ?
C6 N5 Ru1 106.31(14) . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 116.73(18) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 N5 114.2(2) . . ?
C20 O6 C28 115.6(2) . . ?
N2 C7 C8 122.3(2) . . ?
C7 C8 C9 119.0(2) . . ?
C8 C9 C10 119.2(2) . . ?
C11 C10 C9 118.9(2) . . ?
N2 C11 C10 121.9(2) . . ?
N2 C11 C12 114.77(19) . . ?
C10 C11 C12 123.23(18) . . ?
N3 C12 C11 107.74(17) . . ?
N3 C12 C13 113.59(18) . . ?
C11 C12 C13 109.52(17) . . ?
C18 C13 C17 110.37(16) . . ?
C18 C13 C12 107.81(19) . . ?
C17 C13 C12 115.01(17) . . ?
C18 C13 C14 105.35(17) . . ?
C17 C13 C14 110.06(19) . . ?
C12 C13 C14 107.76(17) . . ?
O1 C14 O2 112.61(18) . . ?
O1 C14 C15 113.3(2) . . ?
O2 C14 C15 105.67(16) . . ?
O1 C14 C13 106.42(17) . . ?
O2 C14 C13 113.0(2) . . ?
C15 C14 C13 105.70(17) . . ?
C16 C15 C20 109.44(19) . . ?
C16 C15 C19 114.36(18) . . ?
C20 C15 C19 107.56(17) . . ?
C16 C15 C14 109.15(16) . . ?
C20 C15 C14 108.00(18) . . ?
C19 C15 C14 108.14(18) . . ?
N5 C16 C15 111.61(19) . . ?
N5 C17 C13 110.24(15) . . ?
O3 C18 O4 124.40(19) . . ?
O3 C18 C13 121.8(2) . . ?
O4 C18 C13 113.69(19) . . ?
N3 C19 C21 106.29(18) . . ?
N3 C19 C15 113.71(16) . . ?
C21 C19 C15 110.49(17) . . ?
O5 C20 O6 124.3(3) . . ?
O5 C20 C15 124.3(2) . . ?
O6 C20 C15 111.43(19) . . ?
N4 C21 C22 122.02(18) . . ?
N4 C21 C19 115.29(18) . . ?
C22 C21 C19 122.69(19) . . ?
C21 C22 C23 118.8(2) . . ?
C24 C23 C22 119.1(2) . . ?
C25 C24 C23 119.0(2) . . ?
N4 C25 C24 122.4(2) . . ?
O2A Cl1A O4A 109.75(18) . . ?
O2A Cl1A O1A 113.6(2) . . ?
O4A Cl1A O1A 108.98(16) . . ?
O2A Cl1A O3A 109.1(3) . . ?
O4A Cl1A O3A 105.0(2) . . ?
O1A Cl1A O3A 110.1(2) . . ?
O4' Cl1' O3' 154.1(18) . . ?
O4' Cl1' O1' 99.6(14) . . ?
O3' Cl1' O1' 103.0(15) . . ?
O4' Cl1' O2' 105.6(14) . . ?
O3' Cl1' O2' 89.2(13) . . ?
O1' Cl1' O2' 84.1(12) . . ?
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 N4 2.0535(19) . ?
Ru1 N2 2.0557(19) . ?
Ru1 N1 2.0721(17) . ?
Ru1 N3 2.0872(16) . ?
Ru1 N5 2.130(2) . ?
Ru1 Cl1 2.4196(6) . ?
N1 C5 1.346(3) . ?
N1 C1 1.355(3) . ?
O1 C14 1.393(3) . ?
C1 C2 1.386(3) . ?
O2 C14 1.396(2) . ?
N2 C7 1.343(3) . ?
N2 C11 1.364(3) . ?
C2 C3 1.382(4) . ?
N3 C26 1.486(3) . ?
N3 C19 1.504(3) . ?
N3 C12 1.506(2) . ?
O3 C18 1.215(3) . ?
C3 C4 1.393(4) . ?
N4 C25 1.345(3) . ?
N4 C21 1.357(3) . ?
O4 C18 1.325(3) . ?
O4 C27 1.450(3) . ?
C4 C5 1.392(3) . ?
N5 C16 1.480(3) . ?
N5 C17 1.486(3) . ?
N5 C6 1.508(2) . ?
C5 C6 1.498(4) . ?
O5 C20 1.206(3) . ?
O6 C20 1.327(3) . ?
O6 C28 1.454(4) . ?
C7 C8 1.387(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.389(4) . ?
C10 C11 1.385(3) . ?
C11 C12 1.512(3) . ?
C12 C13 1.546(3) . ?
C13 C18 1.525(3) . ?
C13 C17 1.544(3) . ?
C13 C14 1.562(3) . ?
C14 C15 1.559(3) . ?
C15 C16 1.532(3) . ?
C15 C20 1.532(3) . ?
C15 C19 1.553(3) . ?
C19 C21 1.518(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.389(4) . ?
C24 C25 1.387(3) . ?
Cl1A O2A 1.400(3) . ?
Cl1A O4A 1.428(2) . ?
Cl1A O1A 1.453(3) . ?
Cl1A O3A 1.472(3) . ?
Cl1' O4' 1.25(2) . ?
Cl1' O3' 1.33(2) . ?
Cl1' O1' 1.46(2) . ?
Cl1' O2' 1.85(3) . ?
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
N4 Ru1 N1 C5 -97.58(17) . . . . ?
N2 Ru1 N1 C5 86.72(17) . . . . ?
N3 Ru1 N1 C5 25.8(5) . . . . ?
N5 Ru1 N1 C5 -6.76(16) . . . . ?
Cl1 Ru1 N1 C5 174.40(16) . . . . ?
N4 Ru1 N1 C1 96.3(2) . . . . ?
N2 Ru1 N1 C1 -79.3(2) . . . . ?
N3 Ru1 N1 C1 -140.3(4) . . . . ?
N5 Ru1 N1 C1 -172.8(2) . . . . ?
Cl1 Ru1 N1 C1 8.33(19) . . . . ?
C5 N1 C1 C2 -0.4(4) . . . . ?
Ru1 N1 C1 C2 164.9(2) . . . . ?
N4 Ru1 N2 C7 -133.7(3) . . . . ?
N1 Ru1 N2 C7 32.5(2) . . . . ?
N3 Ru1 N2 C7 -156.9(2) . . . . ?
N5 Ru1 N2 C7 116.5(2) . . . . ?
Cl1 Ru1 N2 C7 -60.1(2) . . . . ?
N4 Ru1 N2 C11 33.8(3) . . . . ?
N1 Ru1 N2 C11 -159.96(16) . . . . ?
N3 Ru1 N2 C11 10.66(16) . . . . ?
N5 Ru1 N2 C11 -75.99(16) . . . . ?
Cl1 Ru1 N2 C11 107.48(15) . . . . ?
N1 C1 C2 C3 -2.7(4) . . . . ?
N4 Ru1 N3 C26 -86.76(16) . . . . ?
N2 Ru1 N3 C26 86.27(16) . . . . ?
N1 Ru1 N3 C26 148.0(4) . . . . ?
N5 Ru1 N3 C26 -179.55(16) . . . . ?
Cl1 Ru1 N3 C26 -0.37(15) . . . . ?
N4 Ru1 N3 C19 31.97(12) . . . . ?
N2 Ru1 N3 C19 -155.00(13) . . . . ?
N1 Ru1 N3 C19 -93.2(4) . . . . ?
N5 Ru1 N3 C19 -60.82(12) . . . . ?
Cl1 Ru1 N3 C19 118.36(12) . . . . ?
N4 Ru1 N3 C12 155.44(16) . . . . ?
N2 Ru1 N3 C12 -31.53(15) . . . . ?
N1 Ru1 N3 C12 30.2(5) . . . . ?
N5 Ru1 N3 C12 62.65(15) . . . . ?
Cl1 Ru1 N3 C12 -118.16(14) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
N2 Ru1 N4 C25 131.6(3) . . . . ?
N1 Ru1 N4 C25 -34.2(2) . . . . ?
N3 Ru1 N4 C25 154.8(2) . . . . ?
N5 Ru1 N4 C25 -118.4(2) . . . . ?
Cl1 Ru1 N4 C25 57.9(2) . . . . ?
N2 Ru1 N4 C21 -33.7(4) . . . . ?
N1 Ru1 N4 C21 160.50(16) . . . . ?
N3 Ru1 N4 C21 -10.53(16) . . . . ?
N5 Ru1 N4 C21 76.29(17) . . . . ?
Cl1 Ru1 N4 C21 -107.41(16) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
N4 Ru1 N5 C16 -21.97(13) . . . . ?
N2 Ru1 N5 C16 141.33(13) . . . . ?
N1 Ru1 N5 C16 -126.36(13) . . . . ?
N3 Ru1 N5 C16 59.35(13) . . . . ?
Cl1 Ru1 N5 C16 -108.0(8) . . . . ?
N4 Ru1 N5 C17 -144.05(13) . . . . ?
N2 Ru1 N5 C17 19.24(13) . . . . ?
N1 Ru1 N5 C17 111.55(13) . . . . ?
N3 Ru1 N5 C17 -62.73(13) . . . . ?
Cl1 Ru1 N5 C17 129.9(7) . . . . ?
N4 Ru1 N5 C6 96.06(14) . . . . ?
N2 Ru1 N5 C6 -100.65(14) . . . . ?
N1 Ru1 N5 C6 -8.34(14) . . . . ?
N3 Ru1 N5 C6 177.37(14) . . . . ?
Cl1 Ru1 N5 C6 10.0(9) . . . . ?
C1 N1 C5 C4 3.4(3) . . . . ?
Ru1 N1 C5 C4 -164.07(19) . . . . ?
C1 N1 C5 C6 -171.1(2) . . . . ?
Ru1 N1 C5 C6 21.5(3) . . . . ?
C3 C4 C5 N1 -3.2(4) . . . . ?
C3 C4 C5 C6 171.1(3) . . . . ?
N1 C5 C6 N5 -29.9(3) . . . . ?
C4 C5 C6 N5 155.5(2) . . . . ?
C16 N5 C6 C5 144.25(19) . . . . ?
C17 N5 C6 C5 -100.3(2) . . . . ?
Ru1 N5 C6 C5 21.4(2) . . . . ?
C11 N2 C7 C8 0.3(3) . . . . ?
Ru1 N2 C7 C8 167.17(18) . . . . ?
N2 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C7 N2 C11 C10 0.4(3) . . . . ?
Ru1 N2 C11 C10 -168.49(19) . . . . ?
C7 N2 C11 C12 -176.9(2) . . . . ?
Ru1 N2 C11 C12 14.2(2) . . . . ?
C9 C10 C11 N2 -0.4(4) . . . . ?
C9 C10 C11 C12 176.7(2) . . . . ?
C26 N3 C12 C11 -77.8(2) . . . . ?
C19 N3 C12 C11 161.01(16) . . . . ?
Ru1 N3 C12 C11 46.30(18) . . . . ?
C26 N3 C12 C13 160.69(18) . . . . ?
C19 N3 C12 C13 39.5(2) . . . . ?
Ru1 N3 C12 C13 -75.20(18) . . . . ?
N2 C11 C12 N3 -42.0(2) . . . . ?
C10 C11 C12 N3 140.7(2) . . . . ?
N2 C11 C12 C13 82.0(2) . . . . ?
C10 C11 C12 C13 -95.3(2) . . . . ?
N3 C12 C13 C18 -167.09(17) . . . . ?
C11 C12 C13 C18 72.40(19) . . . . ?
N3 C12 C13 C17 69.3(2) . . . . ?
C11 C12 C13 C17 -51.2(2) . . . . ?
N3 C12 C13 C14 -53.8(2) . . . . ?
C11 C12 C13 C14 -174.35(15) . . . . ?
C18 C13 C14 O1 -56.3(2) . . . . ?
C17 C13 C14 O1 62.68(19) . . . . ?
C12 C13 C14 O1 -171.20(15) . . . . ?
C18 C13 C14 O2 67.8(2) . . . . ?
C17 C13 C14 O2 -173.22(16) . . . . ?
C12 C13 C14 O2 -47.1(2) . . . . ?
C18 C13 C14 C15 -177.09(18) . . . . ?
C17 C13 C14 C15 -58.1(2) . . . . ?
C12 C13 C14 C15 68.02(19) . . . . ?
O1 C14 C15 C16 -58.4(3) . . . . ?
O2 C14 C15 C16 177.8(2) . . . . ?
C13 C14 C15 C16 57.7(2) . . . . ?
O1 C14 C15 C20 60.5(2) . . . . ?
O2 C14 C15 C20 -63.3(2) . . . . ?
C13 C14 C15 C20 176.64(18) . . . . ?
O1 C14 C15 C19 176.60(17) . . . . ?
O2 C14 C15 C19 52.8(2) . . . . ?
C13 C14 C15 C19 -67.2(2) . . . . ?
C17 N5 C16 C15 63.7(2) . . . . ?
C6 N5 C16 C15 -179.02(17) . . . . ?
Ru1 N5 C16 C15 -61.44(18) . . . . ?
C20 C15 C16 N5 178.68(17) . . . . ?
C19 C15 C16 N5 57.9(2) . . . . ?
C14 C15 C16 N5 -63.3(2) . . . . ?
C16 N5 C17 C13 -62.5(2) . . . . ?
C6 N5 C17 C13 -178.2(2) . . . . ?
Ru1 N5 C17 C13 63.8(2) . . . . ?
C18 C13 C17 N5 178.5(2) . . . . ?
C12 C13 C17 N5 -59.3(3) . . . . ?
C14 C13 C17 N5 62.6(2) . . . . ?
C27 O4 C18 O3 5.8(4) . . . . ?
C27 O4 C18 C13 -170.8(3) . . . . ?
C17 C13 C18 O3 169.0(3) . . . . ?
C12 C13 C18 O3 42.7(3) . . . . ?
C14 C13 C18 O3 -72.2(3) . . . . ?
C17 C13 C18 O4 -14.2(3) . . . . ?
C12 C13 C18 O4 -140.6(2) . . . . ?
C14 C13 C18 O4 104.5(2) . . . . ?
C26 N3 C19 C21 78.46(18) . . . . ?
C12 N3 C19 C21 -160.40(16) . . . . ?
Ru1 N3 C19 C21 -46.32(16) . . . . ?
C26 N3 C19 C15 -159.76(16) . . . . ?
C12 N3 C19 C15 -38.6(2) . . . . ?
Ru1 N3 C19 C15 75.46(16) . . . . ?
C16 C15 C19 N3 -69.5(2) . . . . ?
C20 C15 C19 N3 168.76(15) . . . . ?
C14 C15 C19 N3 52.3(2) . . . . ?
C16 C15 C19 C21 50.0(2) . . . . ?
C20 C15 C19 C21 -71.8(2) . . . . ?
C14 C15 C19 C21 171.77(17) . . . . ?
C28 O6 C20 O5 -0.8(4) . . . . ?
C28 O6 C20 C15 178.5(2) . . . . ?
C16 C15 C20 O5 -153.1(2) . . . . ?
C19 C15 C20 O5 -28.3(3) . . . . ?
C14 C15 C20 O5 88.2(3) . . . . ?
C16 C15 C20 O6 27.7(2) . . . . ?
C19 C15 C20 O6 152.46(18) . . . . ?
C14 C15 C20 O6 -91.0(2) . . . . ?
C25 N4 C21 C22 -0.5(4) . . . . ?
Ru1 N4 C21 C22 166.3(2) . . . . ?
C25 N4 C21 C19 178.7(2) . . . . ?
Ru1 N4 C21 C19 -14.6(3) . . . . ?
N3 C19 C21 N4 41.9(3) . . . . ?
C15 C19 C21 N4 -81.9(3) . . . . ?
N3 C19 C21 C22 -138.9(2) . . . . ?
C15 C19 C21 C22 97.3(3) . . . . ?
N4 C21 C22 C23 0.6(4) . . . . ?
C19 C21 C22 C23 -178.6(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C21 N4 C25 C24 -0.2(4) . . . . ?
Ru1 N4 C25 C24 -164.8(2) . . . . ?
C23 C24 C25 N4 0.9(4) . . . . ?
