#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:53:10 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061433.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_7061433
loop_
_publ_author_name
'Saha, Rumpa'
'Mukherjee, Aparajita'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Development of a ruthenium--aquo complex for utilization in synthesis and
 catalysis for selective hydration of nitriles and alkynes
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9098
_journal_page_last               9110
_journal_paper_doi               10.1039/D1NJ04736A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C136 H126 Cl8 N26 O39 Ru4'
_chemical_formula_weight         3436.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-04-05 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.142(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.965(3)
_cell_length_b                   39.938(7)
_cell_length_c                   12.631(2)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.163
_cell_measurement_theta_min      1.763
_cell_volume                     7696(2)
_computing_data_collection       'APEX3 (Bruker)'
_computing_data_reduction        'APEX3 (Bruker)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            108470
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.763
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   0.791
_exptl_transmission_factor_min   0.674
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         13466
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0962P)²+67.3532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9490
_reflns_number_total             13466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04736a2.cif
_cod_data_source_block           SB-RS-18-M1
_cod_depositor_comments
'Adding full bibliography for 7061431--7061433.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061433
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.54101(6) 0.31432(2) 0.32806(7) 0.0443(3) Uani 1 1 d . . . . .
Ru2 Ru 0.99916(5) 0.43608(2) 0.75857(6) 0.0344(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0484(2) 0.29988(10) 0.8628(3) 0.0814(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5678(2) 0.35736(8) 0.7890(3) 0.0708(8) Uani 1 1 d . . . . .
Cl3 Cl 0.4953(2) 0.45042(9) 0.2384(3) 0.0694(8) Uani 1 1 d . . . . .
Cl4 Cl 0.9734(2) 0.39310(8) 0.3060(3) 0.0692(8) Uani 1 1 d . . . . .
N4 N 0.5966(6) 0.34676(19) 0.2511(7) 0.0441(19) Uani 1 1 d . . . . .
N5 N 0.4444(4) 0.32153(16) 0.1894(5) 0.0279(15) Uani 1 1 d . U . . .
N8 N 0.9444(5) 0.47673(17) 0.8074(6) 0.0345(16) Uani 1 1 d . . . . .
O4 O 0.7070(6) 0.4683(2) 1.0488(7) 0.076(3) Uani 1 1 d . . . . .
N7 N 1.0500(5) 0.47478(17) 0.6878(6) 0.0354(17) Uani 1 1 d . . . . .
O3 O 1.3001(6) 0.4683(2) 0.4636(7) 0.072(2) Uani 1 1 d . . . . .
C41 C 1.1924(7) 0.4916(2) 0.6712(9) 0.047(2) Uani 1 1 d . . . . .
H41 H 1.200867 0.505034 0.733606 0.056 Uiso 1 1 calc R U . . .
N10 N 0.9468(5) 0.40339(18) 0.8404(6) 0.0354(17) Uani 1 1 d . . . . .
N11 N 0.8772(5) 0.42688(19) 0.6456(6) 0.0433(19) Uani 1 1 d . . . . .
C27 C 0.4595(7) 0.3457(3) 0.1158(9) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.6626(6) 0.3200(2) 0.4463(8) 0.057(2) Uani 1 1 d . . . . .
N2 N 0.5875(6) 0.2739(2) 0.2698(7) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.4832(6) 0.2752(2) 0.3874(7) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.2518(7) 0.2820(3) 0.6412(9) 0.093(3) Uani 1 1 d . . . . .
N6 N 0.4896(6) 0.3523(2) 0.3973(8) 0.054(2) Uani 1 1 d . . . . .
C43 C 0.8814(6) 0.4760(2) 0.8666(7) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.7962(7) 0.4855(3) 0.8172(8) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.779793 0.493561 0.744895 0.059 Uiso 1 1 calc R U . . .
C37 C 1.1048(7) 0.4529(3) 0.5436(8) 0.048(2) Uani 1 1 d . . . . .
H37 H 1.054413 0.439915 0.519183 0.057 Uiso 1 1 calc R U . . .
C40 C 1.2555(7) 0.4905(3) 0.6181(9) 0.051(3) Uani 1 1 d . . . . .
H40 H 1.306709 0.502876 0.644701 0.061 Uiso 1 1 calc R U . . .
N12 N 1.0547(6) 0.3976(2) 0.6945(7) 0.046(2) Uani 1 1 d . . . . .
C63 C 0.7606(7) 0.4312(3) 0.4784(9) 0.057(3) Uani 1 1 d . . . . .
H63 H 0.741076 0.438639 0.405429 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5489(7) 0.3581(2) 0.1523(7) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.3993(10) 0.3566(3) 0.0199(10) 0.074(4) Uani 1 1 d . . . . .
H28 H 0.415136 0.371890 -0.026346 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3138(10) 0.3443(4) -0.0063(11) 0.084(4) Uani 1 1 d . . . . .
H29 H 0.272879 0.349820 -0.073305 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2914(10) 0.3242(4) 0.0670(14) 0.097(5) Uani 1 1 d . . . . .
H30 H 0.233417 0.317739 0.055878 0.117 Uiso 1 1 calc R U . . .
C31 C 0.3562(9) 0.3136(3) 0.1581(10) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.338569 0.299086 0.205222 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5872(9) 0.3795(3) 0.0913(10) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.554290 0.388250 0.023578 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6762(10) 0.3873(3) 0.1353(11) 0.076(4) Uani 1 1 d . . . . .
H24 H 0.703444 0.401081 0.095929 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7245(9) 0.3745(3) 0.2388(11) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.783559 0.379622 0.268824 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6812(7) 0.3537(3) 0.2959(9) 0.051(3) Uani 1 1 d . . . . .
C21 C 0.7207(7) 0.3392(2) 0.4058(9) 0.050(3) Uani 1 1 d . . . . .
C17 C 0.6929(8) 0.3072(3) 0.5463(9) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.655103 0.294674 0.574111 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7791(10) 0.3116(3) 0.6125(13) 0.086(4) Uani 1 1 d . . . . .
H18 H 0.797399 0.302248 0.683037 0.103 Uiso 1 1 calc R U . . .
C19 C 0.8376(9) 0.3298(3) 0.5732(10) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.895246 0.333135 0.616118 0.083 Uiso 1 1 calc R U . . .
C20 C 0.8058(8) 0.3432(3) 0.4655(11) 0.072(4) Uani 1 1 d . . . . .
H20 H 0.843673 0.354806 0.435125 0.086 Uiso 1 1 calc R U . . .
C2 C 0.5604(8) 0.2449(3) 0.2918(9) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.578225 0.225018 0.266785 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5012(8) 0.2456(3) 0.3570(10) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.477026 0.226206 0.376479 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4210(8) 0.2768(3) 0.4502(9) 0.056(3) Uani 1 1 d . . . . .
C8 C 0.3425(8) 0.2580(3) 0.4176(10) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.330107 0.244742 0.354364 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2838(8) 0.2593(3) 0.4795(10) 0.064(3) Uani 1 1 d . . . . .
H7 H 0.232479 0.246788 0.458701 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3027(8) 0.2796(3) 0.5730(10) 0.060(3) Uani 1 1 d . . . . .
C9 C 0.1746(11) 0.2631(4) 0.6152(14) 0.099(5) Uani 1 1 d . . . . .
H9A H 0.134126 0.271604 0.548483 0.149 Uiso 1 1 calc R U . . .
H9B H 0.148801 0.264659 0.674812 0.149 Uiso 1 1 calc R U . . .
H9C H 0.187777 0.240139 0.604617 0.149 Uiso 1 1 calc R U . . .
C5 C 0.3784(9) 0.2978(3) 0.6034(10) 0.066(3) Uani 1 1 d . . . . .
H5 H 0.390975 0.310624 0.667725 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4364(8) 0.2979(3) 0.5425(9) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.485338 0.311751 0.562145 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6550(8) 0.2743(3) 0.2141(9) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.6352(9) 0.2869(3) 0.1066(9) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.578668 0.294004 0.069512 0.075 Uiso 1 1 calc R U . . .
C14 C 0.6995(10) 0.2887(3) 0.0571(11) 0.071(4) Uani 1 1 d . . . . .
H14 H 0.686424 0.296557 -0.015283 0.085 Uiso 1 1 calc R U . . .
C13 C 0.7837(10) 0.2791(3) 0.1119(12) 0.072(4) Uani 1 1 d . . . . .
C12 C 0.8038(9) 0.2673(3) 0.2183(11) 0.073(3) Uani 1 1 d . . . . .
H12 H 0.860974 0.261183 0.256074 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7381(8) 0.2646(3) 0.2691(11) 0.064(3) Uani 1 1 d . . . . .
H11 H 0.750849 0.256049 0.340607 0.077 Uiso 1 1 calc R U . . .
O2 O 0.8422(8) 0.2815(3) 0.0531(10) 0.110(4) Uani 1 1 d . . . . .
C16 C 0.9296(12) 0.2727(6) 0.103(2) 0.156(10) Uani 1 1 d . . . . .
H16A H 0.950090 0.282996 0.174467 0.234 Uiso 1 1 calc R U . . .
H16B H 0.964636 0.280165 0.057350 0.234 Uiso 1 1 calc R U . . .
H16C H 0.934209 0.248777 0.110852 0.234 Uiso 1 1 calc R U . . .
C32 C 0.4559(9) 0.3729(3) 0.4330(10) 0.063(3) Uani 1 1 d . . . . .
C33 C 0.4105(14) 0.3987(4) 0.4760(15) 0.126(7) Uani 1 1 d . . . . .
H33A H 0.387959 0.415263 0.419784 0.189 Uiso 1 1 calc R U . . .
H33B H 0.450611 0.409000 0.539485 0.189 Uiso 1 1 calc R U . . .
H33C H 0.362898 0.388790 0.496942 0.189 Uiso 1 1 calc R U . . .
O101 O 0.0736(8) 0.3095(4) 0.9743(10) 0.136(5) Uani 1 1 d . . . . .
O102 O -0.027(2) 0.3192(8) 0.794(3) 0.150(5) Uani 0.520(12) 1 d . U P A 1
O104 O 0.036(2) 0.2648(8) 0.850(2) 0.150(5) Uani 0.520(12) 1 d . U P A 1
C44 C 0.9052(8) 0.4637(3) 0.9731(8) 0.053(3) Uani 1 1 d . . . . .
H44 H 0.962722 0.457059 1.007087 0.064 Uiso 1 1 calc R U . . .
C45 C 0.8434(9) 0.4612(3) 1.0291(9) 0.064(3) Uani 1 1 d . . . . .
H45 H 0.859656 0.452520 1.100630 0.077 Uiso 1 1 calc R U . . .
C46 C 0.7593(8) 0.4711(3) 0.9823(9) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.7351(8) 0.4832(3) 0.8737(10) 0.063(3) Uani 1 1 d . . . . .
H47 H 0.677439 0.489627 0.839688 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6171(11) 0.4753(6) 1.0019(17) 0.151(10) Uani 1 1 d . . . . .
H49A H 0.593454 0.461096 0.938957 0.227 Uiso 1 1 calc R U . . .
H49B H 0.609919 0.498331 0.978960 0.227 Uiso 1 1 calc R U . . .
H49C H 0.586756 0.471342 1.055997 0.227 Uiso 1 1 calc R U . . .
C35 C 0.9612(7) 0.5055(3) 0.7673(9) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.935142 0.525388 0.779777 0.061 Uiso 1 1 calc R U . . .
C34 C 1.0206(7) 0.5046(3) 0.7046(9) 0.051(3) Uani 1 1 d . . . . .
H34 H 1.038288 0.523930 0.676385 0.061 Uiso 1 1 calc R U . . .
C36 C 1.1159(6) 0.4730(2) 0.6338(7) 0.038(2) Uani 1 1 d . . . . .
C38 C 1.1670(8) 0.4515(3) 0.4879(9) 0.058(3) Uani 1 1 d . . . . .
H38 H 1.158218 0.437764 0.426205 0.069 Uiso 1 1 calc R U . . .
C39 C 1.2426(7) 0.4706(3) 0.5234(9) 0.050(3) Uani 1 1 d . . . . .
C42 C 1.3761(10) 0.4892(4) 0.4914(14) 0.093(5) Uani 1 1 d . . . . .
H42A H 1.358963 0.512028 0.497636 0.139 Uiso 1 1 calc R U . . .
H42B H 1.404672 0.487645 0.434588 0.139 Uiso 1 1 calc R U . . .
H42C H 1.415610 0.482105 0.560821 0.139 Uiso 1 1 calc R U . . .
C65 C 1.0906(10) 0.3782(3) 0.6650(11) 0.073(4) Uani 1 1 d . . . . .
C66 C 1.1368(14) 0.3531(4) 0.6201(16) 0.134(8) Uani 1 1 d . . . . .
H66A H 1.124155 0.356344 0.541623 0.200 Uiso 1 1 calc R U . . .
H66B H 1.118057 0.331184 0.634329 0.200 Uiso 1 1 calc R U . . .
H66C H 1.198784 0.355275 0.654676 0.200 Uiso 1 1 calc R U . . .
C55 C 0.9948(7) 0.3937(3) 0.9462(9) 0.052(3) Uani 1 1 d . . . . .
C56 C 0.9561(9) 0.3734(3) 1.0056(11) 0.071(3) Uani 1 1 d . . . . .
H56 H 0.987856 0.367128 1.077050 0.085 Uiso 1 1 calc R U . . .
C57 C 0.8757(9) 0.3625(3) 0.9646(11) 0.073(4) Uani 1 1 d . . . . .
H57 H 0.852010 0.347912 1.005385 0.088 Uiso 1 1 calc R U . . .
C58 C 0.8254(9) 0.3729(3) 0.8592(11) 0.071(4) Uani 1 1 d . . . . .
H58 H 0.767960 0.365570 0.829337 0.085 Uiso 1 1 calc R U . . .
C59 C 0.8632(7) 0.3944(2) 0.8010(8) 0.047(2) Uani 1 1 d . . . . .
C60 C 0.8233(7) 0.4083(3) 0.6877(9) 0.053(3) Uani 1 1 d . . . . .
C61 C 0.7373(7) 0.4017(3) 0.6251(12) 0.067(3) Uani 1 1 d . . . . .
H61 H 0.701425 0.388729 0.654944 0.081 Uiso 1 1 calc R U . . .
C62 C 0.7058(9) 0.4139(3) 0.5223(12) 0.079(4) Uani 1 1 d . . . . .
H62 H 0.647524 0.410465 0.481796 0.094 Uiso 1 1 calc R U . . .
C64 C 0.8448(8) 0.4379(3) 0.5416(8) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.880675 0.450630 0.510958 0.067 Uiso 1 1 calc R U . . .
C54 C 1.0836(8) 0.4075(3) 0.9787(9) 0.055(3) Uani 1 1 d . . . . .
C53 C 1.1485(9) 0.4007(3) 1.0803(10) 0.070(3) Uani 1 1 d . . . . .
H53 H 1.135752 0.386766 1.132567 0.084 Uiso 1 1 calc R U . . .
C52 C 1.2296(10) 0.4145(4) 1.1010(12) 0.091(5) Uani 1 1 d . . . . .
H52 H 1.274112 0.408736 1.164371 0.109 Uiso 1 1 calc R U . . .
C51 C 1.2448(8) 0.4371(4) 1.0275(10) 0.070(3) Uani 1 1 d . . . . .
H51 H 1.298527 0.447962 1.043055 0.084 Uiso 1 1 calc R U . . .
C50 C 1.1806(8) 0.4435(3) 0.9312(10) 0.063(3) Uani 1 1 d . . . . .
H50 H 1.192355 0.457357 0.878119 0.076 Uiso 1 1 calc R U . . .
N9 N 1.1025(7) 0.4302(2) 0.9129(9) 0.079(4) Uani 1 1 d . . . . .
O204 O 0.575(2) 0.3530(7) 0.684(2) 0.103(12) Uani 0.42(3) 1 d . U P B 1
O202 O 0.5265(11) 0.3363(4) 0.8503(14) 0.069(4) Uani 0.5 1 d . U P B -1
O201 O 0.6124(9) 0.3852(3) 0.8483(11) 0.136(5) Uani 1 1 d . . . . .
O402 O 0.9335(7) 0.3648(3) 0.2468(9) 0.103(4) Uani 1 1 d . . . . .
O401 O 0.9129(13) 0.4176(5) 0.321(2) 0.121(4) Uani 0.599(11) 1 d . . P C 1
O403 O 1.0376(15) 0.4058(6) 0.259(3) 0.121(4) Uani 0.599(11) 1 d . . P C 1
O404 O 1.0223(14) 0.3821(5) 0.422(2) 0.121(4) Uani 0.599(11) 1 d . . P C 1
O302 O 0.4602(8) 0.4416(4) 0.1173(11) 0.152(6) Uani 1 1 d . . . . .
O301 O 0.589(2) 0.4508(9) 0.258(3) 0.153(5) Uani 0.508(13) 1 d . U P D 1
O203 O 0.4670(19) 0.3615(7) 0.756(2) 0.196(11) Uani 0.75(3) 1 d . U P B 1
O103 O 0.131(2) 0.3092(8) 0.838(3) 0.150(5) Uani 0.520(12) 1 d . U P A 1
O303 O 0.468(2) 0.4819(9) 0.269(3) 0.153(5) Uani 0.508(13) 1 d . U P D 1
O304 O 0.470(2) 0.4208(9) 0.262(3) 0.153(5) Uani 0.508(13) 1 d . U P D 1
C100 C 0.192(2) 0.3350(9) 0.316(2) 0.073(8) Uani 0.5 1 d . . P . .
C101 C 0.123(3) 0.3146(8) 0.292(3) 0.105(11) Uani 0.5 1 d . . P . .
H10A H 0.117088 0.304294 0.221019 0.158 Uiso 0.5 1 calc R U P . .
H10B H 0.071096 0.327130 0.288173 0.158 Uiso 0.5 1 calc R U P . .
H10C H 0.131744 0.297652 0.347514 0.158 Uiso 0.5 1 calc R U P . .
C102 C 0.349(2) 0.4191(7) 0.787(2) 0.071(8) Uani 0.5 1 d . . P . .
C103 C 0.420(3) 0.4385(9) 0.814(3) 0.111(12) Uani 0.5 1 d . . P . .
H10D H 0.424141 0.450267 0.749450 0.167 Uiso 0.5 1 calc R U P . .
H10E H 0.471551 0.424791 0.842187 0.167 Uiso 0.5 1 calc R U P . .
H10F H 0.416609 0.454275 0.869772 0.167 Uiso 0.5 1 calc R U P . .
N100 N 0.246(2) 0.3496(9) 0.329(3) 0.112(10) Uani 0.5 1 d . . P . .
N101 N 0.294(2) 0.4025(8) 0.762(3) 0.117(11) Uani 0.5 1 d . . P . .
O5 O 0.960(2) 0.3961(8) 0.414(3) 0.121(4) Uani 0.401(11) 1 d . . P C 2
O6 O 1.062(2) 0.3854(8) 0.343(3) 0.121(4) Uani 0.401(11) 1 d . . P C 2
O7 O 1.002(2) 0.4177(10) 0.247(4) 0.121(4) Uani 0.401(11) 1 d . . P C 2
O8 O 0.028(2) 0.3215(9) 0.766(3) 0.150(5) Uani 0.480(12) 1 d . U P A 2
O9 O 0.109(2) 0.2795(9) 0.831(3) 0.150(5) Uani 0.480(12) 1 d . U P A 2
O10 O -0.046(2) 0.2955(9) 0.842(3) 0.150(5) Uani 0.480(12) 1 d . U P A 2
O11 O 0.424(2) 0.4511(9) 0.276(3) 0.153(5) Uani 0.492(13) 1 d . U P D 2
O12 O 0.513(2) 0.4847(9) 0.226(3) 0.153(5) Uani 0.492(13) 1 d . U P D 2
O13 O 0.549(2) 0.4328(9) 0.297(3) 0.153(5) Uani 0.492(13) 1 d . U P D 2
O14 O 0.512(2) 0.3673(7) 0.687(2) 0.055(12) Uani 0.25(3) 1 d . U P B 2
O15 O 0.6270(14) 0.3335(6) 0.7571(19) 0.114(10) Uani 0.58(3) 1 d . U P B 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N5 79.4(3) . . ?
N4 Ru1 N2 94.5(3) . . ?
N5 Ru1 N2 93.9(3) . . ?
N4 Ru1 N6 91.1(3) . . ?
N5 Ru1 N6 88.0(3) . . ?
N2 Ru1 N6 174.3(3) . . ?
N4 Ru1 N1 170.6(3) . . ?
N5 Ru1 N1 96.7(3) . . ?
N2 Ru1 N1 77.2(4) . . ?
N6 Ru1 N1 97.3(3) . . ?
N4 Ru1 N3 79.8(4) . . ?
N5 Ru1 N3 159.1(3) . . ?
N2 Ru1 N3 89.1(3) . . ?
N6 Ru1 N3 91.1(4) . . ?
N1 Ru1 N3 104.2(4) . . ?
N10 Ru2 N8 94.7(3) . . ?
N10 Ru2 N12 90.6(3) . . ?
N8 Ru2 N12 174.0(3) . . ?
N10 Ru2 N7 172.3(3) . . ?
N8 Ru2 N7 78.0(3) . . ?
N12 Ru2 N7 96.8(3) . . ?
N10 Ru2 N11 77.8(3) . . ?
N8 Ru2 N11 87.1(3) . . ?
N12 Ru2 N11 91.3(3) . . ?
N7 Ru2 N11 104.1(3) . . ?
N10 Ru2 N9 77.7(4) . . ?
N8 Ru2 N9 95.5(4) . . ?
N12 Ru2 N9 88.3(4) . . ?
N7 Ru2 N9 100.3(3) . . ?
N11 Ru2 N9 155.5(3) . . ?
O101 Cl1 O9 115.3(15) . . ?
O101 Cl1 O104 112.2(14) . . ?
O101 Cl1 O10 100.8(15) . . ?
O9 Cl1 O10 130(2) . . ?
O101 Cl1 O8 127.7(15) . . ?
O9 Cl1 O8 96(2) . . ?
O10 Cl1 O8 87.8(19) . . ?
O101 Cl1 O102 113.1(14) . . ?
O104 Cl1 O102 112.9(18) . . ?
O101 Cl1 O103 97.7(14) . . ?
O104 Cl1 O103 108.8(17) . . ?
O102 Cl1 O103 111.1(18) . . ?
O204 Cl2 O201 116.1(13) . . ?
O14 Cl2 O201 110.5(14) . . ?
O204 Cl2 O202 129.1(14) . . ?
O201 Cl2 O202 114.7(9) . . ?
O14 Cl2 O15 102.7(16) . . ?
O201 Cl2 O15 113.0(10) . . ?
O204 Cl2 O203 97.1(17) . . ?
O201 Cl2 O203 112.4(12) . . ?
O202 Cl2 O203 66.4(12) . . ?
O13 Cl3 O11 109(2) . . ?
O13 Cl3 O12 121(2) . . ?
O11 Cl3 O12 103(2) . . ?
O304 Cl3 O303 127(2) . . ?
O304 Cl3 O301 110(2) . . ?
O303 Cl3 O301 109.5(19) . . ?
O13 Cl3 O302 118.5(18) . . ?
O304 Cl3 O302 88.4(16) . . ?
O11 Cl3 O302 105.0(15) . . ?
O12 Cl3 O302 98.4(16) . . ?
O303 Cl3 O302 115.4(15) . . ?
O301 Cl3 O302 103.5(14) . . ?
O7 Cl4 O6 82.7(19) . . ?
O7 Cl4 O402 117.1(19) . . ?
O6 Cl4 O402 105.0(15) . . ?
O402 Cl4 O403 109.8(12) . . ?
O402 Cl4 O401 113.8(10) . . ?
O403 Cl4 O401 114.1(12) . . ?
O7 Cl4 O5 128(2) . . ?
O6 Cl4 O5 97(2) . . ?
O402 Cl4 O5 113.6(13) . . ?
O402 Cl4 O404 107.9(10) . . ?
O403 Cl4 O404 106.0(14) . . ?
O401 Cl4 O404 104.5(13) . . ?
C22 N4 C26 123.6(9) . . ?
C22 N4 Ru1 118.3(7) . . ?
C26 N4 Ru1 117.8(7) . . ?
C31 N5 C27 109.1(8) . . ?
C31 N5 Ru1 132.8(7) . . ?
C27 N5 Ru1 116.2(6) . . ?
C35 N8 C43 118.5(8) . . ?
C35 N8 Ru2 115.4(6) . . ?
C43 N8 Ru2 125.4(6) . . ?
C46 O4 C49 117.5(11) . . ?
C34 N7 C36 118.3(8) . . ?
C34 N7 Ru2 113.6(6) . . ?
C36 N7 Ru2 127.8(6) . . ?
C39 O3 C42 119.3(9) . . ?
C40 C41 C36 121.2(9) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C59 N10 C55 119.6(8) . . ?
C59 N10 Ru2 120.8(6) . . ?
C55 N10 Ru2 119.0(7) . . ?
C64 N11 C60 117.3(9) . . ?
C64 N11 Ru2 128.9(7) . . ?
C60 N11 Ru2 113.7(6) . . ?
C28 C27 N5 125.8(11) . . ?
C28 C27 C26 122.7(12) . . ?
N5 C27 C26 111.5(8) . . ?
C17 N3 C21 117.6(10) . . ?
C17 N3 Ru1 130.3(9) . . ?
C21 N3 Ru1 111.9(7) . . ?
C2 N2 C10 117.3(9) . . ?
C2 N2 Ru1 117.2(8) . . ?
C10 N2 Ru1 125.2(7) . . ?
C1 N1 C3 116.8(9) . . ?
C1 N1 Ru1 114.8(8) . . ?
C3 N1 Ru1 128.2(7) . . ?
C6 O1 C9 117.8(11) . . ?
C32 N6 Ru1 175.9(10) . . ?
C48 C43 C44 119.6(9) . . ?
C48 C43 N8 121.0(8) . . ?
C44 C43 N8 119.3(9) . . ?
C47 C48 C43 120.4(9) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C36 C37 C38 121.0(10) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C41 C40 C39 119.6(9) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C65 N12 Ru2 174.2(11) . . ?
C62 C63 C64 120.1(11) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
N4 C26 C25 119.9(10) . . ?
N4 C26 C27 114.7(9) . . ?
C25 C26 C27 125.4(10) . . ?
C27 C28 C29 118.6(13) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.0(13) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 118.3(14) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 N5 128.5(13) . . ?
C30 C31 H31 115.8 . . ?
N5 C31 H31 115.8 . . ?
C26 C25 C24 118.2(11) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C24 C23 120.1(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C23 C22 118.4(12) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
N4 C22 C23 119.8(10) . . ?
N4 C22 C21 114.7(9) . . ?
C23 C22 C21 125.5(10) . . ?
C20 C21 N3 121.4(11) . . ?
C20 C21 C22 124.2(11) . . ?
N3 C21 C22 114.4(9) . . ?
N3 C17 C18 123.1(12) . . ?
N3 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C19 C18 C17 120.0(13) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 117.1(12) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C21 C20 C19 120.6(12) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N2 C2 C1 115.3(10) . . ?
N2 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
N1 C1 C2 115.5(10) . . ?
N1 C1 H1 122.3 . . ?
C2 C1 H1 122.3 . . ?
C4 C3 C8 119.0(11) . . ?
C4 C3 N1 120.3(10) . . ?
C8 C3 N1 120.7(10) . . ?
C7 C8 C3 120.2(11) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C8 C7 C6 119.2(11) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O1 C6 C5 115.6(11) . . ?
O1 C6 C7 124.3(11) . . ?
C5 C6 C7 120.1(11) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C5 C4 122.2(11) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C4 C3 119.1(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C11 C10 C15 120.4(11) . . ?
C11 C10 N2 120.1(10) . . ?
C15 C10 N2 119.3(10) . . ?
C14 C15 C10 119.0(12) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C15 C14 C13 121.1(12) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O2 C13 C12 124.2(14) . . ?
O2 C13 C14 115.7(13) . . ?
C12 C13 C14 120.1(12) . . ?
C13 C12 C11 119.5(13) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C10 C11 C12 119.9(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 O2 C16 119.6(14) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C32 C33 178.2(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C45 C44 C43 119.7(10) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 121.4(10) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
O4 C46 C45 114.7(10) . . ?
O4 C46 C47 126.6(11) . . ?
C45 C46 C47 118.8(10) . . ?
C48 C47 C46 120.1(11) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C35 C34 116.2(9) . . ?
N8 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
N7 C34 C35 116.6(9) . . ?
N7 C34 H34 121.7 . . ?
C35 C34 H34 121.7 . . ?
C37 C36 C41 119.0(9) . . ?
C37 C36 N7 120.2(8) . . ?
C41 C36 N7 120.9(8) . . ?
C37 C38 C39 120.3(10) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
O3 C39 C38 116.9(10) . . ?
O3 C39 C40 124.2(10) . . ?
C38 C39 C40 118.9(10) . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N12 C65 C66 177.0(15) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C56 C55 N10 118.9(11) . . ?
C56 C55 C54 128.7(11) . . ?
N10 C55 C54 112.4(9) . . ?
C57 C56 C55 121.9(13) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 120.0(12) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 118.2(12) . . ?
C59 C58 H58 120.9 . . ?
C57 C58 H58 120.9 . . ?
N10 C59 C58 121.2(10) . . ?
N10 C59 C60 110.8(9) . . ?
C58 C59 C60 127.8(11) . . ?
N11 C60 C61 120.9(11) . . ?
N11 C60 C59 116.0(9) . . ?
C61 C60 C59 123.1(11) . . ?
C62 C61 C60 120.5(12) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 118.6(11) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
N11 C64 C63 122.4(11) . . ?
N11 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
N9 C54 C53 117.3(11) . . ?
N9 C54 C55 117.6(10) . . ?
C53 C54 C55 124.9(11) . . ?
C52 C53 C54 119.7(12) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C52 C51 119.2(12) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C51 C50 119.6(12) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
N9 C50 C51 120.4(12) . . ?
N9 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 N9 C54 123.2(10) . . ?
C50 N9 Ru2 123.2(9) . . ?
C54 N9 Ru2 112.7(8) . . ?
Cl2 O202 O203 60.2(12) . . ?
Cl2 O203 O202 53.3(11) . . ?
N100 C100 C101 174(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N101 C102 C103 176(4) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
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 1.979(8) . ?
Ru1 N5 1.984(7) . ?
Ru1 N2 2.005(8) . ?
Ru1 N6 2.039(9) . ?
Ru1 N1 2.065(8) . ?
Ru1 N3 2.083(9) . ?
Ru2 N10 1.995(7) . ?
Ru2 N8 2.024(7) . ?
Ru2 N12 2.055(9) . ?
Ru2 N7 2.067(7) . ?
Ru2 N11 2.079(8) . ?
Ru2 N9 2.163(9) . ?
Cl1 O101 1.399(12) . ?
Cl1 O9 1.42(3) . ?
Cl1 O104 1.42(3) . ?
Cl1 O10 1.46(3) . ?
Cl1 O8 1.46(4) . ?
Cl1 O102 1.47(3) . ?
Cl1 O103 1.50(3) . ?
Cl2 O204 1.38(3) . ?
Cl2 O14 1.39(3) . ?
Cl2 O201 1.412(10) . ?
Cl2 O202 1.431(17) . ?
Cl2 O15 1.48(2) . ?
Cl2 O203 1.55(3) . ?
Cl3 O13 1.19(4) . ?
Cl3 O304 1.31(4) . ?
Cl3 O11 1.36(3) . ?
Cl3 O12 1.41(4) . ?
Cl3 O303 1.42(3) . ?
Cl3 O301 1.44(3) . ?
Cl3 O302 1.507(13) . ?
Cl4 O7 1.39(4) . ?
Cl4 O6 1.39(3) . ?
Cl4 O402 1.402(9) . ?
Cl4 O403 1.42(2) . ?
Cl4 O401 1.42(2) . ?
Cl4 O5 1.44(4) . ?
Cl4 O404 1.51(3) . ?
N4 C22 1.332(13) . ?
N4 C26 1.335(12) . ?
N5 C31 1.384(14) . ?
N5 C27 1.411(14) . ?
N8 C35 1.316(12) . ?
N8 C43 1.419(11) . ?
O4 C46 1.353(13) . ?
O4 C49 1.409(18) . ?
N7 C34 1.319(12) . ?
N7 C36 1.414(12) . ?
O3 C39 1.353(12) . ?
O3 C42 1.429(15) . ?
C41 C40 1.365(14) . ?
C41 C36 1.389(13) . ?
C41 H41 0.9300 . ?
N10 C59 1.329(12) . ?
N10 C55 1.386(13) . ?
N11 C64 1.337(12) . ?
N11 C60 1.359(13) . ?
C27 C28 1.376(15) . ?
C27 C26 1.450(15) . ?
N3 C17 1.315(14) . ?
N3 C21 1.410(14) . ?
N2 C2 1.295(13) . ?
N2 C10 1.449(13) . ?
N1 C1 1.301(14) . ?
N1 C3 1.443(13) . ?
O1 C6 1.351(13) . ?
O1 C9 1.399(16) . ?
N6 C32 1.146(14) . ?
C43 C48 1.373(13) . ?
C43 C44 1.377(13) . ?
C48 C47 1.372(14) . ?
C48 H48 0.9300 . ?
C37 C36 1.361(13) . ?
C37 C38 1.377(14) . ?
C37 H37 0.9300 . ?
C40 C39 1.400(15) . ?
C40 H40 0.9300 . ?
N12 C65 1.093(13) . ?
C63 C62 1.357(18) . ?
C63 C64 1.372(15) . ?
C63 H63 0.9300 . ?
C26 C25 1.406(15) . ?
C28 C29 1.396(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.35(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(18) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C25 C24 1.401(18) . ?
C25 H25 0.9300 . ?
C24 C23 1.403(18) . ?
C24 H24 0.9300 . ?
C23 C22 1.406(15) . ?
C23 H23 0.9300 . ?
C22 C21 1.465(15) . ?
C21 C20 1.356(15) . ?
C17 C18 1.395(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.409(17) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C2 C1 1.425(16) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 C4 1.400(15) . ?
C3 C8 1.415(16) . ?
C8 C7 1.386(16) . ?
C8 H8 0.9300 . ?
C7 C6 1.389(16) . ?
C7 H7 0.9300 . ?
C6 C5 1.366(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 C4 1.366(16) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C10 C11 1.361(16) . ?
C10 C15 1.395(15) . ?
C15 C14 1.352(17) . ?
C15 H15 0.9300 . ?
C14 C13 1.374(19) . ?
C14 H14 0.9300 . ?
C13 O2 1.357(15) . ?
C13 C12 1.370(18) . ?
C12 C11 1.385(16) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
O2 C16 1.40(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C32 C33 1.454(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C44 C45 1.376(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.358(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.395(15) . ?
C47 H47 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C35 C34 1.404(15) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C38 C39 1.384(15) . ?
C38 H38 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C65 C66 1.455(17) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C55 C56 1.370(15) . ?
C55 C54 1.461(16) . ?
C56 C57 1.308(18) . ?
C56 H56 0.9300 . ?
C57 C58 1.399(18) . ?
C57 H57 0.9300 . ?
C58 C59 1.379(15) . ?
C58 H58 0.9300 . ?
C59 C60 1.492(15) . ?
C60 C61 1.393(15) . ?
C61 C62 1.337(18) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C64 H64 0.9300 . ?
C54 N9 1.324(14) . ?
C54 C53 1.419(16) . ?
C53 C52 1.36(2) . ?
C53 H53 0.9300 . ?
C52 C51 1.36(2) . ?
C52 H52 0.9300 . ?
C51 C50 1.364(16) . ?
C51 H51 0.9300 . ?
C50 N9 1.312(15) . ?
C50 H50 0.9300 . ?
O202 O203 1.63(3) . ?
C100 N100 1.02(4) . ?
C100 C101 1.32(4) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 N101 1.07(4) . ?
C102 C103 1.34(4) . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
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
C31 N5 C27 C28 -7.8(14) . . . . ?
Ru1 N5 C27 C28 -174.3(9) . . . . ?
C31 N5 C27 C26 173.0(8) . . . . ?
Ru1 N5 C27 C26 6.5(10) . . . . ?
C35 N8 C43 C48 60.0(12) . . . . ?
Ru2 N8 C43 C48 -110.5(9) . . . . ?
C35 N8 C43 C44 -123.7(10) . . . . ?
Ru2 N8 C43 C44 65.8(11) . . . . ?
C44 C43 C48 C47 0.7(16) . . . . ?
N8 C43 C48 C47 177.0(10) . . . . ?
C36 C41 C40 C39 0.8(16) . . . . ?
C22 N4 C26 C25 -2.2(15) . . . . ?
Ru1 N4 C26 C25 -176.0(8) . . . . ?
C22 N4 C26 C27 176.2(9) . . . . ?
Ru1 N4 C26 C27 2.4(11) . . . . ?
C28 C27 C26 N4 175.2(10) . . . . ?
N5 C27 C26 N4 -5.6(12) . . . . ?
C28 C27 C26 C25 -6.6(17) . . . . ?
N5 C27 C26 C25 172.7(9) . . . . ?
N5 C27 C28 C29 3.3(19) . . . . ?
C26 C27 C28 C29 -177.6(11) . . . . ?
C27 C28 C29 C30 5(2) . . . . ?
C28 C29 C30 C31 -8(2) . . . . ?
C29 C30 C31 N5 2(2) . . . . ?
C27 N5 C31 C30 5.0(18) . . . . ?
Ru1 N5 C31 C30 168.5(12) . . . . ?
N4 C26 C25 C24 2.4(16) . . . . ?
C27 C26 C25 C24 -175.8(11) . . . . ?
C26 C25 C24 C23 -1.4(19) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C26 N4 C22 C23 1.0(16) . . . . ?
Ru1 N4 C22 C23 174.7(9) . . . . ?
C26 N4 C22 C21 179.1(9) . . . . ?
Ru1 N4 C22 C21 -7.2(12) . . . . ?
C24 C23 C22 N4 0.1(18) . . . . ?
C24 C23 C22 C21 -177.8(11) . . . . ?
C17 N3 C21 C20 2.9(16) . . . . ?
Ru1 N3 C21 C20 -173.4(9) . . . . ?
C17 N3 C21 C22 -177.6(9) . . . . ?
Ru1 N3 C21 C22 6.0(11) . . . . ?
N4 C22 C21 C20 179.7(11) . . . . ?
C23 C22 C21 C20 -2.3(19) . . . . ?
N4 C22 C21 N3 0.3(13) . . . . ?
C23 C22 C21 N3 178.3(11) . . . . ?
C21 N3 C17 C18 -0.5(17) . . . . ?
Ru1 N3 C17 C18 175.0(9) . . . . ?
N3 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
N3 C21 C20 C19 -4.0(19) . . . . ?
C22 C21 C20 C19 176.6(11) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C10 N2 C2 C1 173.5(10) . . . . ?
Ru1 N2 C2 C1 -1.0(13) . . . . ?
C3 N1 C1 C2 177.8(10) . . . . ?
Ru1 N1 C1 C2 2.4(13) . . . . ?
N2 C2 C1 N1 -1.0(16) . . . . ?
C1 N1 C3 C4 137.1(11) . . . . ?
Ru1 N1 C3 C4 -48.2(14) . . . . ?
C1 N1 C3 C8 -44.8(15) . . . . ?
Ru1 N1 C3 C8 129.9(10) . . . . ?
C4 C3 C8 C7 -3.0(18) . . . . ?
N1 C3 C8 C7 178.9(11) . . . . ?
C3 C8 C7 C6 0.7(19) . . . . ?
C9 O1 C6 C5 -178.4(13) . . . . ?
C9 O1 C6 C7 -1(2) . . . . ?
C8 C7 C6 O1 -178.0(12) . . . . ?
C8 C7 C6 C5 -0.2(19) . . . . ?
O1 C6 C5 C4 -179.8(11) . . . . ?
C7 C6 C5 C4 2(2) . . . . ?
C6 C5 C4 C3 -4.5(19) . . . . ?
C8 C3 C4 C5 4.8(17) . . . . ?
N1 C3 C4 C5 -177.0(10) . . . . ?
C2 N2 C10 C11 -70.4(14) . . . . ?
Ru1 N2 C10 C11 103.5(11) . . . . ?
C2 N2 C10 C15 113.8(12) . . . . ?
Ru1 N2 C10 C15 -72.2(12) . . . . ?
C11 C10 C15 C14 1.2(17) . . . . ?
N2 C10 C15 C14 176.9(10) . . . . ?
C10 C15 C14 C13 -1.6(19) . . . . ?
C15 C14 C13 O2 178.9(12) . . . . ?
C15 C14 C13 C12 0(2) . . . . ?
O2 C13 C12 C11 -177.2(12) . . . . ?
C14 C13 C12 C11 1(2) . . . . ?
C15 C10 C11 C12 0.4(18) . . . . ?
N2 C10 C11 C12 -175.3(11) . . . . ?
C13 C12 C11 C10 -1.6(19) . . . . ?
C12 C13 O2 C16 -2(2) . . . . ?
C14 C13 O2 C16 179.2(17) . . . . ?
C48 C43 C44 C45 -0.3(16) . . . . ?
N8 C43 C44 C45 -176.6(9) . . . . ?
C43 C44 C45 C46 -1.1(18) . . . . ?
C49 O4 C46 C45 -174.4(15) . . . . ?
C49 O4 C46 C47 6(2) . . . . ?
C44 C45 C46 O4 -177.7(11) . . . . ?
C44 C45 C46 C47 1.9(19) . . . . ?
C43 C48 C47 C46 0.1(18) . . . . ?
O4 C46 C47 C48 178.1(11) . . . . ?
C45 C46 C47 C48 -1.4(18) . . . . ?
C43 N8 C35 C34 -176.8(9) . . . . ?
Ru2 N8 C35 C34 -5.4(12) . . . . ?
C36 N7 C34 C35 -174.4(9) . . . . ?
Ru2 N7 C34 C35 0.5(12) . . . . ?
N8 C35 C34 N7 3.2(15) . . . . ?
C38 C37 C36 C41 -1.7(15) . . . . ?
C38 C37 C36 N7 178.1(9) . . . . ?
C40 C41 C36 C37 1.2(15) . . . . ?
C40 C41 C36 N7 -178.7(9) . . . . ?
C34 N7 C36 C37 -127.4(10) . . . . ?
Ru2 N7 C36 C37 58.5(11) . . . . ?
C34 N7 C36 C41 52.4(12) . . . . ?
Ru2 N7 C36 C41 -121.7(8) . . . . ?
C36 C37 C38 C39 0.3(17) . . . . ?
C42 O3 C39 C38 175.4(12) . . . . ?
C42 O3 C39 C40 -5.3(17) . . . . ?
C37 C38 C39 O3 -179.0(10) . . . . ?
C37 C38 C39 C40 1.6(16) . . . . ?
C41 C40 C39 O3 178.6(10) . . . . ?
C41 C40 C39 C38 -2.1(16) . . . . ?
C59 N10 C55 C56 3.8(15) . . . . ?
Ru2 N10 C55 C56 174.8(8) . . . . ?
C59 N10 C55 C54 -176.5(9) . . . . ?
Ru2 N10 C55 C54 -5.4(11) . . . . ?
N10 C55 C56 C57 0.9(19) . . . . ?
C54 C55 C56 C57 -178.8(12) . . . . ?
C55 C56 C57 C58 -3(2) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C55 N10 C59 C58 -6.2(15) . . . . ?
Ru2 N10 C59 C58 -177.1(8) . . . . ?
C55 N10 C59 C60 178.1(8) . . . . ?
Ru2 N10 C59 C60 7.2(11) . . . . ?
C57 C58 C59 N10 4.1(17) . . . . ?
C57 C58 C59 C60 178.9(11) . . . . ?
C64 N11 C60 C61 -1.3(15) . . . . ?
Ru2 N11 C60 C61 175.8(8) . . . . ?
C64 N11 C60 C59 176.0(9) . . . . ?
Ru2 N11 C60 C59 -6.9(11) . . . . ?
N10 C59 C60 N11 0.3(12) . . . . ?
C58 C59 C60 N11 -175.0(11) . . . . ?
N10 C59 C60 C61 177.5(10) . . . . ?
C58 C59 C60 C61 2.2(18) . . . . ?
N11 C60 C61 C62 -0.6(18) . . . . ?
C59 C60 C61 C62 -177.6(11) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C64 C63 C62 C61 -4.2(19) . . . . ?
C60 N11 C64 C63 0.3(16) . . . . ?
Ru2 N11 C64 C63 -176.2(8) . . . . ?
C62 C63 C64 N11 2.5(18) . . . . ?
C56 C55 C54 N9 -171.2(12) . . . . ?
N10 C55 C54 N9 9.1(14) . . . . ?
C56 C55 C54 C53 2.6(19) . . . . ?
N10 C55 C54 C53 -177.1(10) . . . . ?
N9 C54 C53 C52 -7.1(19) . . . . ?
C55 C54 C53 C52 179.1(12) . . . . ?
C54 C53 C52 C51 6(2) . . . . ?
C53 C52 C51 C50 -5(2) . . . . ?
C52 C51 C50 N9 5(2) . . . . ?
C51 C50 N9 C54 -8(2) . . . . ?
C51 C50 N9 Ru2 -175.7(10) . . . . ?
C53 C54 N9 C50 8.2(19) . . . . ?
C55 C54 N9 C50 -177.6(12) . . . . ?
C53 C54 N9 Ru2 177.5(8) . . . . ?
C55 C54 N9 Ru2 -8.3(14) . . . . ?
O204 Cl2 O202 O203 -80(2) . . . . ?
O201 Cl2 O202 O203 104.9(14) . . . . ?
O204 Cl2 O203 O202 129.7(15) . . . . ?
O201 Cl2 O203 O202 -108.2(11) . . . . ?
