#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:41:59 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249576.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_7249576
loop_
_publ_author_name
'Coloma, Isabel'
'Herrero, Santiago'
'Cortijo, Miguel'
_publ_section_title
;
 Intrinsically chiral paddlewheel diruthenium complexes
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6739
_journal_page_last               6747
_journal_paper_doi               10.1039/D4CE01040J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C34 H31 Cl N5 O3 Ru2'
_chemical_formula_sum            'C34 H31 Cl N5 O3 Ru2'
_chemical_formula_weight         795.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8282(5)
_cell_length_b                   19.5453(9)
_cell_length_c                   16.2510(8)
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.56
_cell_volume                     3090.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            91840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.558
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.072
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1649 before and 0.1002 after correction. The Ratio of minimum to maximum transmission is 0.5740. The λ/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0357
_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)+(0.0594P)²+6.6372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5332
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01040j2.cif
_cod_data_source_block           ic179b_0m
_cod_depositor_comments
'Adding full bibliography for 7249576--7249579.cif.'
_cod_database_code               7249576
_shelx_shelxl_version_number     2018/1
_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_max   0.773
_shelx_estimated_absorpt_t_min   0.254
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C9(H9), C19(H19), C13(H13), C22(H22), C2(H2), C11(H11),
 C12(H12), C10(H10), C30(H30), C23(H23), C24(H24), C4(H4), C18(H18), C17(H17),
 C26(H26), C15(H15), C32(H32), C25(H25), C3(H3), C28(H28), C16(H16), C29(H29),
 C31(H31)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.46615(3) 0.63107(2) 0.70242(2) 0.02066(10) Uani 1 1 d . . . . .
Ru2 Ru 0.42281(3) 0.55030(2) 0.79918(2) 0.02181(10) Uani 1 1 d . . . . .
Cl1 Cl 0.52852(9) 0.71968(4) 0.61162(5) 0.02770(19) Uani 1 1 d . . . . .
O2 O 0.6469(3) 0.65374(14) 0.78251(16) 0.0286(6) Uani 1 1 d . . . . .
O1 O 0.3615(3) 0.70178(12) 0.76019(16) 0.0259(5) Uani 1 1 d . . . . .
O3 O 0.5974(3) 0.57793(14) 0.87755(16) 0.0295(6) Uani 1 1 d . . . . .
N1 N 0.3117(3) 0.62228(15) 0.85583(19) 0.0246(6) Uani 1 1 d . . . . .
N4 N 0.5774(3) 0.55970(15) 0.64871(19) 0.0240(6) Uani 1 1 d . . . . .
N2 N 0.2871(3) 0.60428(15) 0.62958(18) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.2483(3) 0.52254(14) 0.72641(18) 0.0210(6) Uani 1 1 d . . . . .
N5 N 0.5387(3) 0.47977(15) 0.74744(19) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.2099(4) 0.55646(17) 0.6565(2) 0.0227(7) Uani 1 1 d . . . . .
H7 H 0.123812 0.545953 0.624699 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2987(4) 0.68647(19) 0.8227(2) 0.0255(7) Uani 1 1 d . . . . .
C5 C 0.2468(4) 0.6067(2) 0.9238(2) 0.0283(8) Uani 1 1 d . . . . .
C20 C 0.5995(4) 0.49928(19) 0.6833(2) 0.0268(8) Uani 1 1 d . . . . .
H20 H 0.660683 0.468613 0.661783 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6528(4) 0.57571(18) 0.5816(2) 0.0259(7) Uani 1 1 d . . . . .
C8 C 0.2328(4) 0.63397(18) 0.5507(2) 0.0233(7) Uani 1 1 d . . . . .
C9 C 0.2008(4) 0.70334(19) 0.5455(2) 0.0291(8) Uani 1 1 d . . . . .
H9 H 0.221326 0.732256 0.592620 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6758(4) 0.6221(2) 0.8507(2) 0.0298(8) Uani 1 1 d . . . . .
C27 C 0.5612(4) 0.4126(2) 0.7804(2) 0.0285(8) Uani 1 1 d . . . . .
C19 C 0.1801(4) 0.41060(18) 0.7731(2) 0.0250(7) Uani 1 1 d . . . . .
H19 H 0.264217 0.391909 0.760894 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2029(4) 0.59242(19) 0.4809(2) 0.0259(7) Uani 1 1 d . . . . .
H13 H 0.225509 0.545151 0.484414 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7898(4) 0.5923(2) 0.5980(3) 0.0322(8) Uani 1 1 d . . . . .
H22 H 0.834498 0.593943 0.653694 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1502(4) 0.47981(18) 0.7576(2) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.2187(4) 0.7358(2) 0.8568(3) 0.0323(8) Uani 1 1 d . . . . .
H2 H 0.208542 0.780165 0.832737 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1084(4) 0.6889(2) 0.4002(2) 0.0330(9) Uani 1 1 d . . . . .
H11 H 0.067058 0.708081 0.348974 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1400(4) 0.6198(2) 0.4057(2) 0.0301(8) Uani 1 1 d . . . . .
H12 H 0.118808 0.591161 0.358476 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1377(4) 0.7296(2) 0.4696(3) 0.0350(9) Uani 1 1 d . . . . .
H10 H 0.114421 0.776726 0.465874 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6036(5) 0.2845(2) 0.8555(4) 0.0496(13) Uani 1 1 d . . . . .
H30 H 0.621208 0.241398 0.881830 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8627(4) 0.6068(2) 0.5326(3) 0.0343(9) Uani 1 1 d . . . . .
H23 H 0.957315 0.618551 0.544006 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7994(4) 0.6042(2) 0.4522(3) 0.0336(9) Uani 1 1 d . . . . .
H24 H 0.850654 0.612377 0.407824 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2700(5) 0.5357(2) 0.9584(3) 0.0376(9) Uani 1 1 d . . . . .
H6A H 0.226340 0.502400 0.917944 0.056 Uiso 1 1 calc R U . . .
H6B H 0.229906 0.531871 1.010098 0.056 Uiso 1 1 calc R U . . .
H6C H 0.368910 0.526522 0.969693 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1701(4) 0.6541(2) 0.9580(2) 0.0334(9) Uani 1 1 d . . . . .
H4 H 0.126366 0.642528 1.004646 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0873(4) 0.36964(19) 0.8061(2) 0.0302(8) Uani 1 1 d . . . . .
H18 H 0.108716 0.322907 0.817610 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0367(4) 0.3960(2) 0.8226(2) 0.0313(8) Uani 1 1 d . . . . .
H17 H -0.101029 0.367035 0.843978 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5870(4) 0.5766(2) 0.5007(2) 0.0319(8) Uani 1 1 d . . . . .
H26 H 0.490996 0.568301 0.489219 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0261(4) 0.50645(19) 0.7748(2) 0.0271(8) Uani 1 1 d . . . . .
H15 H 0.004695 0.553295 0.764104 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5334(4) 0.4010(2) 0.8601(3) 0.0354(9) Uani 1 1 d . . . . .
H32 H 0.500104 0.437145 0.890885 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6624(4) 0.5898(2) 0.4360(3) 0.0340(9) Uani 1 1 d . . . . .
H25 H 0.618124 0.588851 0.380139 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1559(4) 0.7206(2) 0.9237(3) 0.0343(9) Uani 1 1 d . . . . .
H3 H 0.103115 0.754175 0.947264 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6055(4) 0.3577(2) 0.7363(3) 0.0375(9) Uani 1 1 d . . . . .
H28 H 0.619615 0.363524 0.680036 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0670(4) 0.4640(2) 0.8080(2) 0.0306(8) Uani 1 1 d . . . . .
H16 H -0.151401 0.482192 0.820485 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6291(5) 0.2947(2) 0.7745(4) 0.0471(12) Uani 1 1 d . . . . .
H29 H 0.663025 0.257921 0.744965 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5541(5) 0.3360(2) 0.8957(3) 0.0454(11) Uani 1 1 d . . . . .
H31 H 0.532310 0.328513 0.950078 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8120(5) 0.6359(2) 0.9027(3) 0.0417(10) Uani 1 1 d . . . . .
H34A H 0.883734 0.608952 0.881597 0.063 Uiso 1 1 calc R U . . .
H34B H 0.807162 0.623190 0.960530 0.063 Uiso 1 1 calc R U . . .
H34C H 0.833982 0.684719 0.899859 0.063 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
Ru2 Ru1 Cl1 174.42(3) . . ?
O2 Ru1 Ru2 86.74(8) . . ?
O2 Ru1 Cl1 87.81(8) . . ?
O1 Ru1 Ru2 89.80(7) . . ?
O1 Ru1 Cl1 89.03(7) . . ?
O1 Ru1 O2 90.54(10) . . ?
O1 Ru1 N4 177.58(11) . . ?
O1 Ru1 N2 89.50(11) . . ?
N4 Ru1 Ru2 89.16(9) . . ?
N4 Ru1 Cl1 91.81(9) . . ?
N4 Ru1 O2 87.23(11) . . ?
N4 Ru1 N2 92.67(12) . . ?
N2 Ru1 Ru2 89.60(8) . . ?
N2 Ru1 Cl1 95.85(8) . . ?
N2 Ru1 O2 176.34(11) . . ?
O3 Ru2 Ru1 91.40(8) . . ?
O3 Ru2 N1 89.57(12) . . ?
N1 Ru2 Ru1 89.87(9) . . ?
N3 Ru2 Ru1 90.45(8) . . ?
N3 Ru2 O3 177.75(11) . . ?
N3 Ru2 N1 89.15(12) . . ?
N3 Ru2 N5 93.14(12) . . ?
N5 Ru2 Ru1 90.80(9) . . ?
N5 Ru2 O3 88.12(12) . . ?
N5 Ru2 N1 177.61(12) . . ?
C33 O2 Ru1 120.4(2) . . ?
C1 O1 Ru1 122.3(2) . . ?
C33 O3 Ru2 117.2(2) . . ?
C1 N1 Ru2 118.3(2) . . ?
C1 N1 C5 119.3(3) . . ?
C5 N1 Ru2 122.3(3) . . ?
C20 N4 Ru1 119.8(2) . . ?
C20 N4 C21 116.7(3) . . ?
C21 N4 Ru1 122.7(2) . . ?
C7 N2 Ru1 118.6(2) . . ?
C7 N2 C8 115.0(3) . . ?
C8 N2 Ru1 126.4(2) . . ?
C7 N3 Ru2 119.0(2) . . ?
C7 N3 C14 118.3(3) . . ?
C14 N3 Ru2 120.9(2) . . ?
C20 N5 Ru2 117.9(2) . . ?
C20 N5 C27 119.8(3) . . ?
C27 N5 Ru2 122.2(2) . . ?
N2 C7 N3 122.2(3) . . ?
N2 C7 H7 118.9 . . ?
N3 C7 H7 118.9 . . ?
O1 C1 N1 119.6(3) . . ?
O1 C1 C2 120.3(3) . . ?
N1 C1 C2 120.1(3) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 N1 121.3(4) . . ?
C4 C5 C6 122.6(4) . . ?
N4 C20 N5 121.9(3) . . ?
N4 C20 H20 119.0 . . ?
N5 C20 H20 119.0 . . ?
C22 C21 N4 120.1(3) . . ?
C22 C21 C26 119.7(4) . . ?
C26 C21 N4 120.2(3) . . ?
C9 C8 N2 119.9(3) . . ?
C9 C8 C13 119.9(3) . . ?
C13 C8 N2 120.0(3) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
O2 C33 O3 124.0(3) . . ?
O2 C33 C34 118.4(4) . . ?
O3 C33 C34 117.6(4) . . ?
C32 C27 N5 117.7(4) . . ?
C32 C27 C28 118.3(4) . . ?
C28 C27 N5 124.0(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C14 119.9(3) . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C19 C14 N3 119.8(3) . . ?
C15 C14 N3 120.7(3) . . ?
C15 C14 C19 119.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.1 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C31 C30 C29 119.0(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C31 C32 121.8(5) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 Ru2 2.3098(4) . ?
Ru1 Cl1 2.4099(8) . ?
Ru1 O2 2.097(3) . ?
Ru1 O1 2.030(2) . ?
Ru1 N4 2.043(3) . ?
Ru1 N2 2.046(3) . ?
Ru2 O3 2.060(3) . ?
Ru2 N1 2.074(3) . ?
Ru2 N3 2.016(3) . ?
Ru2 N5 2.043(3) . ?
O2 C33 1.266(5) . ?
O1 C1 1.296(4) . ?
O3 C33 1.274(5) . ?
N1 C1 1.364(5) . ?
N1 C5 1.385(5) . ?
N4 C20 1.313(5) . ?
N4 C21 1.436(5) . ?
N2 C7 1.317(5) . ?
N2 C8 1.440(5) . ?
N3 C7 1.323(5) . ?
N3 C14 1.421(4) . ?
N5 C20 1.328(5) . ?
N5 C27 1.424(5) . ?
C7 H7 0.9500 . ?
C1 C2 1.406(5) . ?
C5 C6 1.502(6) . ?
C5 C4 1.362(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(6) . ?
C21 C26 1.382(6) . ?
C8 C9 1.392(5) . ?
C8 C13 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(6) . ?
C33 C34 1.504(6) . ?
C27 C32 1.380(6) . ?
C27 C28 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C14 1.400(5) . ?
C19 C18 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.396(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(6) . ?
C14 C15 1.390(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C11 C10 1.377(6) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.389(8) . ?
C30 C31 1.328(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.413(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.376(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.398(6) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.384(6) . ?
C16 H16 0.9500 . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
Ru1 O2 C33 O3 -3.6(5) . . . . ?
Ru1 O2 C33 C34 175.0(3) . . . . ?
Ru1 O1 C1 N1 5.5(5) . . . . ?
Ru1 O1 C1 C2 -175.1(3) . . . . ?
Ru1 N4 C20 N5 7.8(5) . . . . ?
Ru1 N4 C21 C22 94.3(4) . . . . ?
Ru1 N4 C21 C26 -83.6(4) . . . . ?
Ru1 N2 C7 N3 -4.1(4) . . . . ?
Ru1 N2 C8 C9 -60.7(4) . . . . ?
Ru1 N2 C8 C13 124.0(3) . . . . ?
Ru2 O3 C33 O2 6.3(5) . . . . ?
Ru2 O3 C33 C34 -172.4(3) . . . . ?
Ru2 N1 C1 O1 -3.7(5) . . . . ?
Ru2 N1 C1 C2 177.0(3) . . . . ?
Ru2 N1 C5 C6 4.3(5) . . . . ?
Ru2 N1 C5 C4 -177.5(3) . . . . ?
Ru2 N3 C7 N2 5.3(5) . . . . ?
Ru2 N3 C14 C19 -71.2(4) . . . . ?
Ru2 N3 C14 C15 107.1(3) . . . . ?
Ru2 N5 C20 N4 -5.9(5) . . . . ?
Ru2 N5 C27 C32 -16.5(5) . . . . ?
Ru2 N5 C27 C28 161.6(3) . . . . ?
O1 C1 C2 C3 -178.1(4) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
N1 C5 C4 C3 0.0(6) . . . . ?
N4 C21 C22 C23 179.0(3) . . . . ?
N4 C21 C26 C25 -177.7(3) . . . . ?
N2 C8 C9 C10 -174.8(3) . . . . ?
N2 C8 C13 C12 174.8(3) . . . . ?
N3 C14 C15 C16 -177.9(3) . . . . ?
N5 C27 C32 C31 -179.7(4) . . . . ?
N5 C27 C28 C29 177.8(4) . . . . ?
C7 N2 C8 C9 117.6(4) . . . . ?
C7 N2 C8 C13 -57.7(4) . . . . ?
C7 N3 C14 C19 124.3(4) . . . . ?
C7 N3 C14 C15 -57.4(5) . . . . ?
C1 N1 C5 C6 -178.0(3) . . . . ?
C1 N1 C5 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C5 N1 C1 O1 178.5(3) . . . . ?
C5 N1 C1 C2 -0.8(5) . . . . ?
C5 C4 C3 C2 0.4(6) . . . . ?
C20 N4 C21 C22 -75.5(5) . . . . ?
C20 N4 C21 C26 106.6(4) . . . . ?
C20 N5 C27 C32 160.3(4) . . . . ?
C20 N5 C27 C28 -21.6(6) . . . . ?
C21 N4 C20 N5 177.9(3) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C21 C26 C25 C24 -2.3(6) . . . . ?
C8 N2 C7 N3 177.4(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C8 C13 C12 C11 0.8(6) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C27 N5 C20 N4 177.2(3) . . . . ?
C27 C32 C31 C30 1.6(7) . . . . ?
C27 C28 C29 C30 2.7(7) . . . . ?
C19 C14 C15 C16 0.4(5) . . . . ?
C19 C18 C17 C16 -1.6(6) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
C22 C21 C26 C25 4.4(6) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C14 N3 C7 N2 170.1(3) . . . . ?
C14 C19 C18 C17 1.3(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C12 C11 C10 C9 1.2(6) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C6 C5 C4 C3 178.1(4) . . . . ?
C18 C19 C14 N3 177.7(3) . . . . ?
C18 C19 C14 C15 -0.7(5) . . . . ?
C18 C17 C16 C15 1.4(6) . . . . ?
C26 C21 C22 C23 -3.0(6) . . . . ?
C32 C27 C28 C29 -4.1(6) . . . . ?
C28 C27 C32 C31 2.1(6) . . . . ?
C29 C30 C31 C32 -3.1(7) . . . . ?
C31 C30 C29 C28 1.0(7) . . . . ?
