#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:21:16 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706012.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_7706012
loop_
_publ_author_name
'Khan, Farheen Fatima'
'Mondal, Saikat'
'Chandra, Shubhadeep'
'Neuman, Nicolas I.'
'Sarkar, Biprajit'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 On the non-innocence and reactive versus non-reactive nature of
 α-diketones in a set of diruthenium frameworks.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1106
_journal_page_last               1118
_journal_paper_doi               10.1039/d0dt03400b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C58 H44 N12 O4 Ru2, 2(Cl O4)'
_chemical_formula_sum            'C58 H44 Cl2 N12 O12 Ru2'
_chemical_formula_weight         1374.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.896(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6797(7)
_cell_length_b                   10.7866(6)
_cell_length_c                   19.9547(14)
_cell_measurement_reflns_used    15766
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2960
_cell_measurement_theta_min      2.0410
_cell_volume                     2928.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 724 Dual Source CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29088
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.409
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5993
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+5.0743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3805
_reflns_number_total             5993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03400b2.cif
_cod_data_source_block           '[3](ClO4)2'
_cod_depositor_comments
'Adding full bibliography for 7706011--7706012.cif.'
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7706012
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.27324(4) 0.51463(5) 0.58132(3) 0.0411(2) Uani 1 1 d . . . . .
O1 O 0.3695(3) 0.6585(4) 0.5911(2) 0.0459(12) Uani 1 1 d . . . . .
O2 O 0.2337(3) 0.5540(4) 0.6757(2) 0.0428(11) Uani 1 1 d . . . . .
N1 N 0.1622(4) 0.3960(5) 0.5827(3) 0.0469(15) Uani 1 1 d . . . . .
N2 N 0.0749(4) 0.4404(6) 0.5835(3) 0.0505(16) Uani 1 1 d . . . . .
N3 N 0.1539(4) 0.6244(6) 0.5541(3) 0.0478(15) Uani 1 1 d . . . . .
N4 N 0.3889(4) 0.4052(5) 0.6127(3) 0.0440(14) Uani 1 1 d . . . . .
N5 N 0.4042(4) 0.4032(5) 0.4972(3) 0.0485(15) Uani 1 1 d . . . . .
N6 N 0.3221(4) 0.4617(5) 0.4958(3) 0.0430(14) Uani 1 1 d . . . . .
C1 C 0.4017(5) 0.7119(6) 0.6464(4) 0.0411(16) Uani 1 1 d . . . . .
C2 C 0.4873(5) 0.7884(7) 0.6475(4) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.517712 0.797163 0.607043 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5269(6) 0.8486(8) 0.7027(5) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.583640 0.898404 0.700158 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4857(6) 0.8390(7) 0.7640(4) 0.061(2) Uani 1 1 d . . . . .
H4 H 0.514828 0.881032 0.802850 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4033(5) 0.7688(6) 0.7672(4) 0.0474(18) Uani 1 1 d . . . . .
H5 H 0.375321 0.763136 0.808778 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3578(4) 0.7034(6) 0.7098(3) 0.0386(16) Uani 1 1 d . . . . .
C7 C 0.2744(5) 0.6308(6) 0.7174(3) 0.0388(16) Uani 1 1 d . . . . .
C8 C 0.1719(5) 0.2683(7) 0.6034(4) 0.0532(19) Uani 1 1 d . . . . .
C9 C 0.1182(7) 0.2253(8) 0.6517(5) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.069699 0.276483 0.668514 0.103 Uiso 1 1 calc R U . . .
C10 C 0.1343(10) 0.1062(10) 0.6767(6) 0.115(4) Uani 1 1 d . . . . .
H10 H 0.096354 0.075147 0.710292 0.138 Uiso 1 1 calc R U . . .
C11 C 0.2071(9) 0.0317(9) 0.6522(7) 0.097(4) Uani 1 1 d . . . . .
H11 H 0.221249 -0.047818 0.671192 0.116 Uiso 1 1 calc R U . . .
C12 C 0.2577(7) 0.0741(8) 0.6006(6) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.303708 0.022003 0.581734 0.098 Uiso 1 1 calc R U . . .
C13 C 0.2406(6) 0.1960(7) 0.5761(5) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.275938 0.227536 0.541282 0.074 Uiso 1 1 calc R U . . .
C14 C 0.0705(5) 0.5647(7) 0.5682(4) 0.0471(17) Uani 1 1 d . . . . .
C15 C -0.0180(5) 0.6273(8) 0.5669(4) 0.061(2) Uani 1 1 d . . . . .
H15 H -0.075886 0.584851 0.576190 0.074 Uiso 1 1 calc R U . . .
C16 C -0.0210(6) 0.7528(8) 0.5519(4) 0.066(2) Uani 1 1 d . . . . .
H16 H -0.080484 0.798023 0.552424 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0627(6) 0.8111(8) 0.5363(4) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.060923 0.896061 0.523697 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1486(6) 0.7463(7) 0.5388(4) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.206702 0.788428 0.529574 0.071 Uiso 1 1 calc R U . . .
C19 C 0.4189(5) 0.3643(6) 0.6750(4) 0.0503(19) Uani 1 1 d . . . . .
H19 H 0.381243 0.384018 0.710935 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5035(6) 0.2939(7) 0.6882(4) 0.059(2) Uani 1 1 d . . . . .
H20 H 0.522548 0.264557 0.732476 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5599(5) 0.2668(7) 0.6366(4) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.619461 0.221792 0.645756 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5298(5) 0.3049(7) 0.5721(4) 0.0533(19) Uani 1 1 d . . . . .
H22 H 0.566716 0.284546 0.535781 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4439(5) 0.3743(6) 0.5613(4) 0.0450(17) Uani 1 1 d . . . . .
C24 C 0.2710(5) 0.4698(6) 0.4291(4) 0.0451(17) Uani 1 1 d . . . . .
C25 C 0.2282(5) 0.5798(7) 0.4065(4) 0.0519(19) Uani 1 1 d . . . . .
H25 H 0.233342 0.651551 0.434267 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1778(6) 0.5842(8) 0.3430(4) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.151350 0.660641 0.325846 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1655(7) 0.4787(9) 0.3042(5) 0.068(2) Uani 1 1 d . . . . .
H27 H 0.128342 0.482325 0.261310 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2073(6) 0.3664(9) 0.3274(5) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.198223 0.293558 0.300691 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2627(5) 0.3626(7) 0.3904(4) 0.0512(19) Uani 1 1 d . . . . .
H29 H 0.294033 0.288073 0.406397 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8138(4) 0.0460(4) 0.6245(3) 0.0857(18) Uani 0.617(6) 1 d D . P A 1
O11 O 0.7489(8) 0.1201(10) 0.5844(6) 0.088(4) Uani 0.617(6) 1 d D U P A 1
O12 O 0.9015(10) 0.0237(12) 0.5919(7) 0.131(5) Uani 0.617(6) 1 d D U P A 1
O13 O 0.7758(11) -0.0709(11) 0.6395(7) 0.131(5) Uani 0.617(6) 1 d D U P A 1
O14 O 0.8479(10) 0.1087(11) 0.6905(7) 0.134(5) Uani 0.617(6) 1 d D U P A 1
Cl2 Cl -0.2748(7) 0.9981(6) 0.5732(5) 0.099(3) Uani 0.383(6) 1 d . . P A 2
O21 O -0.3654(10) 0.9090(11) 0.5368(6) 0.053(4) Uani 0.383(6) 1 d . U P A 2
O22 O -0.3019(14) 1.1108(17) 0.5441(10) 0.084(5) Uani 0.383(6) 1 d . U P A 2
O23 O -0.1746(16) 0.9714(17) 0.5611(11) 0.097(6) Uani 0.383(6) 1 d . U P A 2
O24 O -0.282(3) 0.998(3) 0.6431(18) 0.167(12) Uani 0.383(6) 1 d . U 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'
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
N6 Ru1 N1 98.8(2) . . ?
N6 Ru1 N4 77.0(2) . . ?
N1 Ru1 N4 101.2(2) . . ?
N6 Ru1 O1 91.7(2) . . ?
N1 Ru1 O1 168.1(2) . . ?
N4 Ru1 O1 86.4(2) . . ?
N6 Ru1 N3 105.7(2) . . ?
N1 Ru1 N3 77.6(2) . . ?
N4 Ru1 N3 177.2(2) . . ?
O1 Ru1 N3 94.3(2) . . ?
N6 Ru1 O2 173.1(2) . . ?
N1 Ru1 O2 81.2(2) . . ?
N4 Ru1 O2 96.2(2) . . ?
O1 Ru1 O2 89.03(18) . . ?
N3 Ru1 O2 81.1(2) . . ?
C1 O1 Ru1 126.0(4) . . ?
C7 O2 Ru1 126.9(4) . . ?
N2 N1 C8 114.2(6) . . ?
N2 N1 Ru1 118.2(4) . . ?
C8 N1 Ru1 124.8(5) . . ?
N1 N2 C14 112.3(5) . . ?
C18 N3 C14 118.6(6) . . ?
C18 N3 Ru1 130.3(5) . . ?
C14 N3 Ru1 109.5(5) . . ?
C19 N4 C23 118.2(6) . . ?
C19 N4 Ru1 129.4(5) . . ?
C23 N4 Ru1 112.4(5) . . ?
N6 N5 C23 113.0(6) . . ?
N5 N6 C24 112.9(5) . . ?
N5 N6 Ru1 119.7(5) . . ?
C24 N6 Ru1 127.2(4) . . ?
O1 C1 C2 118.6(6) . . ?
O1 C1 C6 125.7(6) . . ?
C2 C1 C6 115.7(6) . . ?
C3 C2 C1 123.4(7) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 118.6(6) . . ?
C7 C6 C1 122.7(6) . . ?
C5 C6 C1 118.6(6) . . ?
O2 C7 C6 127.0(6) . . ?
O2 C7 C7 111.2(5) . 2_556 ?
C6 C7 C7 121.6(7) . 2_556 ?
C9 C8 C13 122.1(8) . . ?
C9 C8 N1 119.4(7) . . ?
C13 C8 N1 118.3(7) . . ?
C8 C9 C10 119.7(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 119.8(10) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.0(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.3(9) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C12 119.1(8) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N3 C14 N2 119.2(6) . . ?
N3 C14 C15 120.9(7) . . ?
N2 C14 C15 119.9(7) . . ?
C14 C15 C16 119.2(7) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N3 C18 C17 122.3(8) . . ?
N3 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N4 C19 C20 121.7(7) . . ?
N4 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 119.6(8) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 118.1(7) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
N4 C23 N5 116.5(6) . . ?
N4 C23 C22 122.3(7) . . ?
N5 C23 C22 120.8(6) . . ?
C25 C24 C29 121.9(8) . . ?
C25 C24 N6 120.2(7) . . ?
C29 C24 N6 117.8(7) . . ?
C24 C25 C26 119.0(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.5(9) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.2(8) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 118.7(7) . . ?
C24 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
O11 Cl1 O13 114.3(8) . . ?
O11 Cl1 O12 110.3(7) . . ?
O13 Cl1 O12 106.7(8) . . ?
O11 Cl1 O14 111.5(7) . . ?
O13 Cl1 O14 107.7(8) . . ?
O12 Cl1 O14 105.8(8) . . ?
O22 Cl2 O24 112.0(16) . . ?
O22 Cl2 O23 108.9(12) . . ?
O24 Cl2 O23 109.5(18) . . ?
O22 Cl2 O21 99.6(12) . . ?
O24 Cl2 O21 107.6(14) . . ?
O23 Cl2 O21 119.0(10) . . ?
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 N6 1.979(6) . ?
Ru1 N1 1.989(5) . ?
Ru1 N4 2.022(6) . ?
Ru1 O1 2.032(4) . ?
Ru1 N3 2.044(6) . ?
Ru1 O2 2.056(4) . ?
O1 C1 1.283(8) . ?
O2 C7 1.262(8) . ?
N1 N2 1.288(7) . ?
N1 C8 1.441(9) . ?
N2 C14 1.375(9) . ?
N3 C18 1.351(9) . ?
N3 C14 1.364(8) . ?
N4 C19 1.342(9) . ?
N4 C23 1.374(8) . ?
N5 N6 1.286(7) . ?
N5 C23 1.374(9) . ?
N6 C24 1.443(9) . ?
C1 C2 1.432(9) . ?
C1 C6 1.457(9) . ?
C2 C3 1.344(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.433(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(8) . ?
C7 C7 1.522(12) 2_556 ?
C8 C9 1.352(11) . ?
C8 C13 1.376(10) . ?
C9 C10 1.388(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.384(9) . ?
C15 C16 1.386(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.386(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(9) . ?
C22 H22 0.9500 . ?
C24 C25 1.378(10) . ?
C24 C29 1.388(9) . ?
C25 C26 1.381(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Cl1 O11 1.386(11) . ?
Cl1 O13 1.408(12) . ?
Cl1 O12 1.443(12) . ?
Cl1 O14 1.511(12) . ?
Cl2 O22 1.38(2) . ?
Cl2 O24 1.41(3) . ?
Cl2 O23 1.45(2) . ?
Cl2 O21 1.675(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O21 0.95 2.54 3.398(13) 150.8 1_655 yes
C13 H13 O21 0.95 2.55 3.173(14) 123.6 3_566 yes
C17 H17 O12 0.95 2.56 3.195(16) 124.1 3_666 yes
C18 H18 O11 0.95 2.61 3.286(14) 128.7 3_666 yes
C18 H18 O22 0.95 2.33 3.198(19) 151.5 3_576 yes
C22 H22 O22 0.95 2.59 3.203(19) 122.6 1_645 yes
C25 H25 O11 0.95 2.51 3.255(13) 135.7 3_666 yes
C29 H29 O13 0.95 2.66 3.235(14) 119.8 3_656 yes
C29 H29 O21 0.95 2.56 3.499(15) 172.3 3_566 yes
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
C8 N1 N2 C14 175.5(6) . . . . ?
Ru1 N1 N2 C14 13.6(8) . . . . ?
C23 N5 N6 C24 -168.2(5) . . . . ?
C23 N5 N6 Ru1 6.0(7) . . . . ?
Ru1 O1 C1 C2 163.7(5) . . . . ?
Ru1 O1 C1 C6 -17.2(9) . . . . ?
O1 C1 C2 C3 179.9(7) . . . . ?
C6 C1 C2 C3 0.7(11) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
C2 C3 C4 C5 -0.9(13) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C7 178.6(7) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
O1 C1 C6 C7 1.8(10) . . . . ?
C2 C1 C6 C7 -179.1(6) . . . . ?
O1 C1 C6 C5 179.8(6) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
Ru1 O2 C7 C6 -2.4(10) . . . . ?
Ru1 O2 C7 C7 -178.3(4) . . . 2_556 ?
C5 C6 C7 O2 -169.1(6) . . . . ?
C1 C6 C7 O2 9.0(11) . . . . ?
C5 C6 C7 C7 6.4(9) . . . 2_556 ?
C1 C6 C7 C7 -175.5(6) . . . 2_556 ?
N2 N1 C8 C9 -34.5(10) . . . . ?
Ru1 N1 C8 C9 126.1(8) . . . . ?
N2 N1 C8 C13 149.6(7) . . . . ?
Ru1 N1 C8 C13 -49.8(9) . . . . ?
C13 C8 C9 C10 2.2(15) . . . . ?
N1 C8 C9 C10 -173.5(9) . . . . ?
C8 C9 C10 C11 0.7(18) . . . . ?
C9 C10 C11 C12 -4.1(19) . . . . ?
C10 C11 C12 C13 4.4(17) . . . . ?
C9 C8 C13 C12 -1.9(13) . . . . ?
N1 C8 C13 C12 173.9(7) . . . . ?
C11 C12 C13 C8 -1.5(14) . . . . ?
C18 N3 C14 N2 179.7(7) . . . . ?
Ru1 N3 C14 N2 -12.9(8) . . . . ?
C18 N3 C14 C15 -0.1(11) . . . . ?
Ru1 N3 C14 C15 167.3(6) . . . . ?
N1 N2 C14 N3 0.4(9) . . . . ?
N1 N2 C14 C15 -179.8(7) . . . . ?
N3 C14 C15 C16 -0.8(12) . . . . ?
N2 C14 C15 C16 179.5(7) . . . . ?
C14 C15 C16 C17 2.4(12) . . . . ?
C15 C16 C17 C18 -3.1(13) . . . . ?
C14 N3 C18 C17 -0.7(11) . . . . ?
Ru1 N3 C18 C17 -165.1(6) . . . . ?
C16 C17 C18 N3 2.4(13) . . . . ?
C23 N4 C19 C20 0.8(10) . . . . ?
Ru1 N4 C19 C20 -176.8(5) . . . . ?
N4 C19 C20 C21 1.3(11) . . . . ?
C19 C20 C21 C22 -2.8(12) . . . . ?
C20 C21 C22 C23 2.2(11) . . . . ?
C19 N4 C23 N5 171.5(6) . . . . ?
Ru1 N4 C23 N5 -10.5(7) . . . . ?
C19 N4 C23 C22 -1.4(10) . . . . ?
Ru1 N4 C23 C22 176.6(5) . . . . ?
N6 N5 C23 N4 3.3(8) . . . . ?
N6 N5 C23 C22 176.4(6) . . . . ?
C21 C22 C23 N4 0.0(10) . . . . ?
C21 C22 C23 N5 -172.7(7) . . . . ?
N5 N6 C24 C25 -136.2(6) . . . . ?
Ru1 N6 C24 C25 50.2(8) . . . . ?
N5 N6 C24 C29 46.9(8) . . . . ?
Ru1 N6 C24 C29 -126.8(6) . . . . ?
C29 C24 C25 C26 -1.7(10) . . . . ?
N6 C24 C25 C26 -178.5(6) . . . . ?
C24 C25 C26 C27 3.7(11) . . . . ?
C25 C26 C27 C28 -2.6(13) . . . . ?
C26 C27 C28 C29 -0.6(13) . . . . ?
C25 C24 C29 C28 -1.5(10) . . . . ?
N6 C24 C29 C28 175.4(6) . . . . ?
C27 C28 C29 C24 2.6(11) . . . . ?
