# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ic179b_0m
_database_code_depnum_ccdc_archive 'CCDC 2384530'
loop_
_audit_author_name
_audit_author_address
Miguel
;Complutense University of Madrid
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Cl N5 O3 Ru2'
_chemical_formula_sum            'C34 H31 Cl N5 O3 Ru2'
_chemical_formula_weight         795.23
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.8282(5)
_cell_length_b                   19.5453(9)
_cell_length_c                   16.2510(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.094(2)
_cell_angle_gamma                90
_cell_volume                     3090.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.56
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.254
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5332
_reflns_number_total             5652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.073
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic176c
_database_code_depnum_ccdc_archive 'CCDC 2384533'
loop_
_audit_author_name
_audit_author_address
Miguel
;Complutense University of Madrid
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Cl N6 O6 Ru2, C3 H6'
_chemical_formula_sum            'C41 H46 Cl N6 O6 Ru2'
_chemical_formula_weight         956.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C37H40N6O34Ru2Cl
_chemical_oxdiff_usercomment     'IC176C 150K'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9823(4)
_cell_length_b                   13.7386(4)
_cell_length_c                   14.3812(4)
_cell_angle_alpha                93.766(2)
_cell_angle_beta                 109.216(3)
_cell_angle_gamma                112.885(3)
_cell_volume                     2175.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16502
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      68.1420
_cell_measurement_theta_min      3.3290
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    6.603
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             974
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.0702
1 1 0 0.0510
-1 -1 0 0.0363
1 1 1 0.0445
-1 -1 -1 0.0322
1 0 -1 0.0661
-1 0 1 0.0604
1 0 0 0.0473
-1 0 0 0.0460
-1 1 1 0.0499
1 -1 -1 0.0466
0 1 1 0.0503
0 -1 -1 0.0309
-1 1 0 0.0373
-1 1 -1 0.0559
0 1 0 0.0453
0 -1 0 0.0368
0 1 -1 0.0772
2 -1 1 0.0342
1 -2 -1 0.0270
-1 2 1 0.0488
-2 1 -1 0.0348
1 -2 1 0.0326
1 -2 2 0.0426
0 -1 2 0.0524

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.069
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0039 0.9937 -0.9938 -0.0779 -0.1716 0.0955
0.9996 0.9954 0.0079 -0.0593 -0.1048 0.1889
-0.9996 -0.9954 -0.0079 0.0593 0.1048 -0.1889
0.9952 0.9971 1.0095 -0.0407 -0.0379 0.2823
-0.9952 -0.9971 -1.0095 0.0407 0.0379 -0.2823
1.0022 -0.0036 -0.9956 -0.1115 -0.0892 0.0082
-1.0022 0.0036 0.9956 0.1115 0.0892 -0.0082
0.9979 -0.0019 0.0061 -0.0929 -0.0223 0.1016
-0.9979 0.0019 -0.0061 0.0929 0.0223 -0.1016
-1.0006 1.0010 0.9974 0.1451 0.0068 0.0790
1.0006 -1.0010 -0.9974 -0.1451 -0.0068 -0.0790
-0.0027 0.9990 1.0034 0.0522 -0.0156 0.1807
0.0027 -0.9990 -1.0034 -0.0522 0.0156 -0.1807
-0.9963 0.9993 -0.0043 0.1265 -0.0601 -0.0144
-0.9920 0.9975 -1.0059 0.1079 -0.1270 -0.1078
0.0016 0.9973 0.0018 0.0336 -0.0824 0.0873
-0.0016 -0.9973 -0.0018 -0.0336 0.0824 -0.0873
0.0060 0.9956 -0.9998 0.0150 -0.1493 -0.0061
1.9899 -0.9995 1.0119 -0.2007 0.1046 0.2094
0.9990 -1.9983 -0.9992 -0.1786 0.0756 -0.1663
-0.9990 1.9983 0.9992 0.1786 -0.0756 0.1663
-1.9899 0.9995 -1.0119 0.2007 -0.1046 -0.2094
0.9903 -1.9949 1.0041 -0.1415 0.2094 0.0205
0.9860 -1.9931 2.0057 -0.1229 0.2763 0.1139
-0.0103 -0.9939 2.0015 0.0036 0.2162 0.0995

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.072
_diffrn_reflns_theta_min         3.338
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  70.00   0.50    0.42    --  105.13-125.00 120.00   72
  2  ω     86.00 111.00   0.50    0.42    --  105.13-125.00 120.00   50
  3  ω     55.00 104.00   0.50    0.42    --  105.13-125.00  60.00   98
  4  ω     59.00  96.00   0.50    0.42    --  105.13 -95.00 -90.00   74
  5  ω     62.00  87.00   0.50    0.42    --  105.13 -95.00-150.00   50
  6  ω     33.00 111.00   0.50    0.42    --  105.13-125.00 -90.00  156
  7  ω     38.00  68.00   0.50    0.42    --  105.13 -95.00  60.00   60
  8  ω     43.00  75.00   0.50    0.42    --  105.13 -61.00 120.00   64
  9  ω     36.00  73.00   0.50    0.42    --  105.13 -61.00  90.00   74
 10  ω     36.00  61.00   0.50    0.42    --  105.13 -61.00 -30.00   50
 11  ω     27.00  52.00   0.50    0.42    --  105.13 -45.00  30.00   50
 12  ω     40.00  65.00   0.50    0.42    --  105.13 -61.00 -90.00   50
 13  ω    -29.00  32.00   0.50    0.22    --   48.48 -48.00-178.00  122
 14  ω     28.00  53.00   0.50    0.42    --  105.13 -48.00-178.00   50
 15  ω     27.00  53.00   0.50    0.42    --  105.13 -45.00 -90.00   52
 16  ω     27.00  54.00   0.50    0.42    --  105.13 -45.00 -30.00   54
 17  ω     28.00  53.00   0.50    0.42    --  105.13 -45.00  60.00   50
 18  ω     53.00  79.00   0.50    0.22    --   48.48  48.00 -30.00   52
 19  ω    109.00 135.00   0.50    0.42    --  105.13  48.00 -30.00   52
 20  ω     90.00 138.00   0.50    0.42    --  105.13  30.00 -90.00   96
 21  ω    129.00 168.00   0.50    0.42    --  105.13  45.00 -90.00   78
 22  ω    110.00 178.00   0.50    0.42    --  105.13  45.00-180.00  136
 23  ω    -23.00  29.00   0.50    0.22    --  -49.98  19.00 120.00  104
 24  ω    -41.00 -15.00   0.50    0.42    --  -87.78  45.00  60.00   52
 25  ω   -102.00 -35.00   0.50    0.42    --  -87.78  77.00 120.00  134
 26  ω    -42.00 -10.00   0.50    0.42    --  -87.78  45.00 150.00   64
 27  ω    -49.00  28.00   0.50    0.22    --  -49.98  48.00 -30.00  154
 28  ω    -44.00 -15.00   0.50    0.42    --  -87.78  45.00  30.00   58
 29  ω    -43.00 -17.00   0.50    0.42    --  -87.78  48.00 -30.00   52
 30  ω    -67.00 -30.00   0.50    0.42    --  -87.78  61.00 -90.00   74
 31  ω    -46.00 -16.00   0.50    0.42    --  -87.78  45.00-180.00   60
 32  ω   -124.00 -25.00   0.50    0.42    --  -95.50 142.00 -91.76  198
 33  ω   -108.00 -48.00   0.50    0.42    --  -95.50 108.00 160.54  120
 34  ω   -145.00 -79.00   0.50    0.42    --  -87.78 -30.00  60.00  132
 35  ω   -159.00 -85.00   0.50    0.42    --  -87.78-125.00 150.00  148
 36  ω   -160.00 -71.00   0.50    0.42    --  -87.78 -48.00-178.00  178
 37  ω   -123.00 -48.00   0.50    0.22    --  -49.98 -48.00-178.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0931085000
_diffrn_orient_matrix_UB_12      0.0338015000
_diffrn_orient_matrix_UB_13      0.0181060000
_diffrn_orient_matrix_UB_21      -0.0229479000
_diffrn_orient_matrix_UB_22      -0.0827293000
_diffrn_orient_matrix_UB_23      0.0668046000
_diffrn_orient_matrix_UB_31      0.1014397000
_diffrn_orient_matrix_UB_32      0.0871599000
_diffrn_orient_matrix_UB_33      0.0935263000
_diffrn_oxdiff_digest_frames     0153373d3283418857a8999d28a92af1db03268f633
_diffrn_oxdiff_digest_hkl        011e52d3f4bd9689465f26a677924c1974f37b
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8206
_reflns_number_total             8721
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.094
_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)+(0.0708P)²+2.6225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H18A)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(O3B)=1-FVAR(1)
 Sof(H18)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(O3A)=FVAR(1)
 Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=
 Sof(H42C)=Sof(H42D)=Sof(H40C)=Sof(H40D)=Sof(H43C)=Sof(H43D)=Sof(H44C)=
 Sof(H44D)=0.5*(1-FVAR(3))
 Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(H40A)=Sof(H40B)=Sof(H43A)=Sof(H43B)=Sof(H44A)=
 Sof(H44B)=0.5*FVAR(3)
 Fixed Sof: C40(0.5) C43(0.5) C44(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C39A(H39A,H39B), C41A(H41A,H41B), C42A(H42A,H42B), C39B(H39C,H39D), C41B(H41C,
 H41D), C42B(H42C,H42D), C40(H40A,H40B), C40(H40C,H40D), C43(H43A,H43B),
 C43(H43C,H43D), C44(H44A,H44B), C44(H44C,H44D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C18(H18A), C18(H18), C19A(H19A), C21A(H21A), C22A(H22A),
 C19B(H19B), C21B(H21B), C22B(H22B), C25(H25), C26(H26), C28(H28), C29(H29),
 C34(H34), C35(H35), C36(H36)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,
 H23F), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.7015(3) 0.7432(3) 0.7022(2) 0.0337(6) Uani 1 1 d . . . . .
H1 H 0.627052 0.747630 0.671254 0.040 Uiso 1 1 calc R . . . .
C2 C 0.6983(3) 0.8029(3) 0.8582(2) 0.0322(6) Uani 1 1 d . . . . .
C3 C 0.7495(3) 0.9077(3) 0.9133(2) 0.0371(7) Uani 1 1 d . . . . .
H3 H 0.820574 0.960537 0.909229 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6984(3) 0.9370(3) 0.9748(2) 0.0368(7) Uani 1 1 d . . . . .
H4 H 0.734229 1.009449 1.012215 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5956(3) 0.8605(3) 0.9813(2) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.5403(3) 0.7554(3) 0.9232(2) 0.0375(7) Uani 1 1 d . . . . .
H6 H 0.467592 0.703486 0.925519 0.045 Uiso 1 1 calc R . . . .
C7 C 0.5918(3) 0.7268(3) 0.8618(2) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.554189 0.655056 0.822183 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6024(4) 0.9812(3) 1.1137(3) 0.0508(9) Uani 1 1 d . . . . .
H8A H 0.607268 1.039596 1.077174 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.684401 0.991895 1.155298 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.558199 0.982147 1.157125 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.6898(3) 0.6902(3) 0.5374(2) 0.0377(7) Uani 1 1 d . . . . .
C10 C 0.6374(5) 0.5853(3) 0.4790(3) 0.0610(11) Uani 1 1 d . . . . .
H10 H 0.638217 0.527040 0.510866 0.073 Uiso 1 1 calc R . . . .
C11 C 0.5842(6) 0.5659(4) 0.3750(3) 0.0794(16) Uani 1 1 d . . . . .
H11 H 0.549526 0.494557 0.335395 0.095 Uiso 1 1 calc R . . . .
C12 C 0.5814(5) 0.6502(4) 0.3285(3) 0.0625(11) Uani 1 1 d . . . . .
C13 C 0.6319(4) 0.7534(4) 0.3848(3) 0.0538(9) Uani 1 1 d . . . . .
H13 H 0.629829 0.811390 0.352896 0.065 Uiso 1 1 calc R . . . .
C14 C 0.6866(3) 0.7722(3) 0.4900(3) 0.0464(8) Uani 1 1 d . . . . .
H14 H 0.722262 0.843881 0.529232 0.056 Uiso 1 1 calc R . . . .
C15 C 0.5202(7) 0.7021(6) 0.1713(4) 0.102(2) Uani 1 1 d . . . . .
H15A H 0.472659 0.669477 0.099199 0.152 Uiso 1 1 calc GR . . . .
H15B H 0.603075 0.751995 0.181286 0.152 Uiso 1 1 calc GR . . . .
H15C H 0.482979 0.742057 0.196537 0.152 Uiso 1 1 calc GR . . . .
C16 C 0.8103(3) 0.5299(3) 0.8090(3) 0.0377(7) Uani 1 1 d . . . . .
H16 H 0.774509 0.457338 0.815782 0.045 Uiso 1 1 calc R . . . .
C17 C 0.8277(4) 0.5846(3) 0.9741(3) 0.0439(8) Uani 1 1 d . . . . .
C18 C 0.9215(5) 0.5845(5) 1.0524(4) 0.094(2) Uani 1 1 d . . . . .
H18A H 0.995822 0.590799 1.049358 0.113 Uiso 0.520(12) 1 calc R . P A 2
H18 H 0.994959 0.612591 1.041489 0.113 Uiso 0.480(12) 1 calc R . P A 1
C19A C 0.9362(11) 0.5555(11) 1.1385(9) 0.059(3) Uani 0.480(12) 1 d . . P A 1
H19A H 0.999057 0.537453 1.175918 0.071 Uiso 0.480(12) 1 calc R . P A 1
C20A C 0.8436(16) 0.5558(9) 1.1654(9) 0.040(3) Uani 0.480(12) 1 d . . P A 1
C21A C 0.7492(13) 0.5689(10) 1.0976(9) 0.048(2) Uani 0.480(12) 1 d . . P A 1
H21A H 0.683957 0.566025 1.115340 0.057 Uiso 0.480(12) 1 calc R . P A 1
C22A C 0.7486(12) 0.5865(12) 1.0023(9) 0.049(3) Uani 0.480(12) 1 d . . P A 1
H22A H 0.685396 0.600272 0.958417 0.059 Uiso 0.480(12) 1 calc R . P A 1
C23A C 0.7713(11) 0.5531(9) 1.2960(9) 0.062(3) Uani 0.480(12) 1 d . . P A 1
H23A H 0.688974 0.501031 1.251292 0.092 Uiso 0.480(12) 1 calc GR . P A 1
H23B H 0.778885 0.626936 1.296836 0.092 Uiso 0.480(12) 1 calc GR . P A 1
H23C H 0.787781 0.540387 1.364573 0.092 Uiso 0.480(12) 1 calc GR . P A 1
O3A O 0.8545(6) 0.5400(6) 1.2610(5) 0.057(2) Uani 0.480(12) 1 d . . P A 1
C19B C 0.8898(15) 0.5724(9) 1.1475(7) 0.048(3) Uani 0.520(12) 1 d . . P A 2
H19B H 0.953999 0.586974 1.210335 0.057 Uiso 0.520(12) 1 calc R . P A 2
C20B C 0.7756(16) 0.5421(8) 1.1471(9) 0.048(2) Uani 0.520(12) 1 d . . P A 2
C21B C 0.6787(12) 0.5258(10) 1.0604(9) 0.058(3) Uani 0.520(12) 1 d . . P A 2
H21B H 0.599214 0.500427 1.059940 0.069 Uiso 0.520(12) 1 calc R . P A 2
C22B C 0.6996(11) 0.5471(10) 0.9740(9) 0.047(2) Uani 0.520(12) 1 d . . P A 2
H22B H 0.634298 0.538512 0.914159 0.056 Uiso 0.520(12) 1 calc R . P A 2
C23B C 0.8486(15) 0.5355(11) 1.3220(9) 0.094(4) Uani 0.520(12) 1 d . . P A 2
H23D H 0.885468 0.487803 1.311444 0.141 Uiso 0.520(12) 1 calc GR . P A 2
H23E H 0.818784 0.518785 1.376140 0.141 Uiso 0.520(12) 1 calc GR . P A 2
H23F H 0.909254 0.611179 1.341018 0.141 Uiso 0.520(12) 1 calc GR . P A 2
O3B O 0.7501(8) 0.5190(6) 1.2312(6) 0.070(3) Uani 0.520(12) 1 d . . P A 2
C24 C 0.7869(3) 0.4616(3) 0.6431(3) 0.0379(7) Uani 1 1 d . . . . .
C25 C 0.6715(4) 0.3762(3) 0.6105(3) 0.0520(9) Uani 1 1 d . . . . .
H25 H 0.623031 0.371987 0.648601 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6262(5) 0.2978(4) 0.5246(3) 0.0630(11) Uani 1 1 d . . . . .
H26 H 0.547696 0.239711 0.504651 0.076 Uiso 1 1 calc R . . . .
C27 C 0.6924(5) 0.3027(4) 0.4685(3) 0.0668(13) Uani 1 1 d . . . . .
C28 C 0.8080(5) 0.3846(4) 0.4987(4) 0.0704(13) Uani 1 1 d . . . . .
H28 H 0.855178 0.387208 0.459755 0.084 Uiso 1 1 calc R . . . .
C29 C 0.8561(4) 0.4649(3) 0.5880(3) 0.0567(10) Uani 1 1 d . . . . .
H29 H 0.936199 0.520908 0.609716 0.068 Uiso 1 1 calc R . . . .
C30 C 0.6877(7) 0.2269(6) 0.3129(5) 0.105(2) Uani 1 1 d . . . . .
H30A H 0.632703 0.168235 0.252859 0.157 Uiso 1 1 calc GR . . . .
H30B H 0.762709 0.219192 0.344007 0.157 Uiso 1 1 calc GR . . . .
H30C H 0.706423 0.296873 0.293402 0.157 Uiso 1 1 calc GR . . . .
C31 C 1.1279(3) 0.7278(3) 0.8693(3) 0.0389(7) Uani 1 1 d . . . . .
C32 C 1.2441(3) 0.7190(3) 0.9184(3) 0.0511(9) Uani 1 1 d . . . . .
H32A H 1.302128 0.784177 0.971568 0.077 Uiso 1 1 calc GR . . . .
H32B H 1.277517 0.712018 0.867702 0.077 Uiso 1 1 calc GR . . . .
H32C H 1.228640 0.655126 0.947971 0.077 Uiso 1 1 calc GR . . . .
C33 C 1.0322(3) 0.9441(3) 0.7676(2) 0.0339(6) Uani 1 1 d . . . . .
C34 C 1.0929(3) 1.0520(3) 0.7582(3) 0.0423(7) Uani 1 1 d . . . . .
H34 H 1.112227 1.111724 0.808543 0.051 Uiso 1 1 calc R . . . .
C35 C 1.1230(4) 1.0688(3) 0.6765(3) 0.0498(9) Uani 1 1 d . . . . .
H35 H 1.163272 1.140620 0.669550 0.060 Uiso 1 1 calc R . . . .
C36 C 1.0945(4) 0.9800(3) 0.6023(3) 0.0509(9) Uani 1 1 d . . . . .
H36 H 1.118055 0.991553 0.546554 0.061 Uiso 1 1 calc R . . . .
C37 C 1.0331(3) 0.8776(3) 0.6111(3) 0.0429(8) Uani 1 1 d . . . . .
C38 C 0.9948(4) 0.7790(3) 0.5333(3) 0.0513(9) Uani 1 1 d . . . . .
H38A H 0.906706 0.746447 0.496531 0.077 Uiso 1 1 calc GR . . . .
H38B H 1.017769 0.726349 0.566642 0.077 Uiso 1 1 calc GR . . . .
H38C H 1.034812 0.799591 0.485851 0.077 Uiso 1 1 calc GR . . . .
Cl03 Cl 0.96303(7) 0.84679(6) 1.03812(5) 0.03522(16) Uani 1 1 d . . . . .
N1 N 0.7566(2) 0.7716(2) 0.8009(2) 0.0325(5) Uani 1 1 d . . . . .
N2 N 0.7471(2) 0.7083(2) 0.6443(2) 0.0343(6) Uani 1 1 d . . . . .
N3 N 0.8403(3) 0.6101(2) 0.8826(2) 0.0355(6) Uani 1 1 d . . . . .
N4 N 0.8292(3) 0.5488(2) 0.7255(2) 0.0366(6) Uani 1 1 d . . . . .
N5 N 1.0051(2) 0.9201(2) 0.8469(2) 0.0333(5) Uani 1 1 d . . . . .
N6 N 1.0000(3) 0.8587(2) 0.6921(2) 0.0352(6) Uani 1 1 d . . . . .
O1 O 0.5402(2) 0.8792(2) 1.04287(18) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.5228(4) 0.6198(3) 0.2246(2) 0.0905(12) Uani 1 1 d . . . . .
O4 O 0.6334(4) 0.2219(3) 0.3806(3) 0.0959(13) Uani 1 1 d . . . . .
O5 O 1.0874(2) 0.76167(19) 0.92668(18) 0.0377(5) Uani 1 1 d . . . . .
O6 O 1.0757(2) 0.70048(19) 0.77342(19) 0.0393(5) Uani 1 1 d . . . . .
Ru1 Ru 0.92157(2) 0.76935(2) 0.86625(2) 0.02846(9) Uani 1 1 d . . . . .
Ru2 Ru 0.90950(2) 0.70412(2) 0.70952(2) 0.03160(9) Uani 1 1 d . . . . .
C39A C 0.3606(12) -0.1311(14) 0.2545(11) 0.062(5) Uani 0.298(10) 1 d . . P B 1
H39A H 0.400494 -0.164207 0.304848 0.074 Uiso 0.298(10) 1 calc R . P B 1
H39B H 0.384367 -0.136300 0.196316 0.074 Uiso 0.298(10) 1 calc R . P B 1
C41A C 0.3564(16) -0.0162(14) 0.377(2) 0.076(7) Uani 0.298(10) 1 d . . P B 1
H41A H 0.420649 -0.009501 0.441695 0.091 Uiso 0.298(10) 1 calc R . P B 1
H41B H 0.353473 0.054847 0.380017 0.091 Uiso 0.298(10) 1 calc R . P B 1
C42A C 0.2521(16) -0.0871(12) 0.3778(13) 0.060(5) Uani 0.298(10) 1 d . . P B 1
H42A H 0.205527 -0.047126 0.386301 0.073 Uiso 0.298(10) 1 calc R . P B 1
H42B H 0.270149 -0.118651 0.437633 0.073 Uiso 0.298(10) 1 calc R . P B 1
C39B C 0.297(2) -0.1286(17) 0.1940(17) 0.059(7) Uani 0.202(10) 1 d . . P B 2
H39C H 0.253395 -0.098474 0.143096 0.071 Uiso 0.202(10) 1 calc R . P B 2
H39D H 0.336795 -0.162002 0.162944 0.071 Uiso 0.202(10) 1 calc R . P B 2
C41B C 0.318(2) -0.0003(14) 0.3340(17) 0.036(4) Uani 0.202(10) 1 d . . P B 2
H41C H 0.365507 0.030693 0.407270 0.043 Uiso 0.202(10) 1 calc R . P B 2
H41D H 0.310070 0.060168 0.303424 0.043 Uiso 0.202(10) 1 calc R . P B 2
C42B C 0.2121(17) -0.0647(17) 0.3253(17) 0.047(5) Uani 0.202(10) 1 d . . P B 2
H42C H 0.153869 -0.041849 0.280072 0.057 Uiso 0.202(10) 1 calc R . P B 2
H42D H 0.207473 -0.056180 0.392464 0.057 Uiso 0.202(10) 1 calc R . P B 2
C40 C 0.3995(10) -0.0319(9) 0.2935(11) 0.096(4) Uani 0.5 1 d . . P . .
H40A H 0.371541 0.004781 0.240389 0.115 Uiso 0.298(10) 1 calc R . P B 1
H40B H 0.489233 0.002451 0.321292 0.115 Uiso 0.298(10) 1 calc R . P B 1
H40C H 0.448754 -0.059073 0.343325 0.115 Uiso 0.202(10) 1 calc R . P B 2
H40D H 0.453720 0.029691 0.274489 0.115 Uiso 0.202(10) 1 calc R . P B 2
C43 C 0.1731(7) -0.1777(8) 0.2871(6) 0.063(2) Uani 0.5 1 d . . P . .
H43A H 0.141613 -0.245653 0.310011 0.076 Uiso 0.298(10) 1 calc R . P B 1
H43B H 0.102749 -0.164880 0.248130 0.076 Uiso 0.298(10) 1 calc R . P B 1
H43C H 0.084015 -0.213220 0.250265 0.076 Uiso 0.202(10) 1 calc R . P B 2
H43D H 0.193340 -0.212363 0.344318 0.076 Uiso 0.202(10) 1 calc R . P B 2
C44 C 0.2300(8) -0.1932(9) 0.2202(7) 0.069(3) Uani 0.5 1 d . . P B .
H44A H 0.191936 -0.175966 0.155682 0.083 Uiso 0.298(10) 1 calc R . P B 1
H44B H 0.211092 -0.271018 0.205562 0.083 Uiso 0.298(10) 1 calc R . P B 1
H44C H 0.272295 -0.236743 0.250390 0.083 Uiso 0.202(10) 1 calc R . P B 2
H44D H 0.162261 -0.241634 0.157140 0.083 Uiso 0.202(10) 1 calc R . P B 2
H5 H 1.029(4) 0.980(4) 0.894(3) 0.050(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1 0.9500 . ?
C1 N1 1.312(4) . ?
C1 N2 1.328(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.392(4) . ?
C2 N1 1.433(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(5) . ?
C5 C6 1.392(5) . ?
C5 O1 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O1 1.430(4) . ?
C9 C10 1.395(5) . ?
C9 C14 1.362(5) . ?
C9 N2 1.427(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 C13 1.369(6) . ?
C12 O2 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 O2 1.412(7) . ?
C16 H16 0.9500 . ?
C16 N3 1.314(4) . ?
C16 N4 1.325(4) . ?
C17 C18 1.361(6) . ?
C17 C22A 1.229(13) . ?
C17 C22B 1.537(12) . ?
C17 N3 1.428(4) . ?
C18 H18A 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19A 1.302(12) . ?
C18 C19B 1.553(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.380(15) . ?
C20A C21A 1.375(17) . ?
C20A O3A 1.376(14) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.406(16) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23A O3A 1.396(15) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.374(15) . ?
C20B C21B 1.378(16) . ?
C20B O3B 1.380(13) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.381(14) . ?
C22B H22B 0.9500 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C23B O3B 1.425(17) . ?
C24 C25 1.393(5) . ?
C24 C29 1.370(5) . ?
C24 N4 1.419(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(7) . ?
C27 C28 1.378(7) . ?
C27 O4 1.391(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 O4 1.368(7) . ?
C31 C32 1.496(5) . ?
C31 O5 1.265(4) . ?
C31 O6 1.273(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.422(5) . ?
C33 N5 1.326(4) . ?
C33 N6 1.372(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.408(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.360(5) . ?
C37 C38 1.498(5) . ?
C37 N6 1.375(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Cl03 Ru1 2.4217(7) . ?
N1 Ru1 2.050(3) . ?
N2 Ru2 2.032(3) . ?
N3 Ru1 2.095(3) . ?
N4 Ru2 2.045(3) . ?
N5 Ru1 2.017(3) . ?
N5 H5 0.91(4) . ?
N6 Ru2 2.068(3) . ?
O5 Ru1 2.088(2) . ?
O6 Ru2 2.070(2) . ?
Ru1 Ru2 2.3024(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40 1.27(2) . ?
C39A C44 1.454(14) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A C42A 1.33(2) . ?
C41A C40 1.52(3) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43 1.489(16) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40 1.64(2) . ?
C39B C44 1.16(3) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.27(3) . ?
C41B C40 1.54(2) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43 1.44(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C44 1.442(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?

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
N1 C1 H1 119.1 . . ?
N1 C1 N2 121.7(3) . . ?
N2 C1 H1 119.1 . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 N1 120.3(3) . . ?
C7 C2 N1 120.3(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 O1 124.7(3) . . ?
O1 C5 C6 115.2(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
C10 C9 N2 119.0(3) . . ?
C14 C9 C10 118.8(3) . . ?
C14 C9 N2 122.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 O2 114.5(4) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 O2 125.1(4) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 121.5(4) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
N3 C16 H16 119.5 . . ?
N3 C16 N4 121.0(3) . . ?
N4 C16 H16 119.5 . . ?
C18 C17 C22B 122.6(6) . . ?
C18 C17 N3 121.2(4) . . ?
C22A C17 C18 110.7(7) . . ?
C22A C17 N3 125.9(7) . . ?
N3 C17 C22B 115.9(5) . . ?
C17 C18 H18A 124.9 . . ?
C17 C18 H18 111.9 . . ?
C17 C18 C19B 110.3(8) . . ?
C19A C18 C17 136.2(8) . . ?
C19A C18 H18 111.9 . . ?
C19B C18 H18A 124.9 . . ?
C18 C19A H19A 126.3 . . ?
C18 C19A C20A 107.4(10) . . ?
C20A C19A H19A 126.3 . . ?
C21A C20A C19A 120.0(11) . . ?
C21A C20A O3A 125.4(14) . . ?
O3A C20A C19A 114.6(12) . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.5(10) . . ?
C22A C21A H21A 119.7 . . ?
C17 C22A C21A 121.8(11) . . ?
C17 C22A H22A 119.1 . . ?
C21A C22A H22A 119.1 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O3A C23A H23A 109.5 . . ?
O3A C23A H23B 109.5 . . ?
O3A C23A H23C 109.5 . . ?
C20A O3A C23A 116.5(11) . . ?
C18 C19B H19B 117.7 . . ?
C20B C19B C18 124.7(8) . . ?
C20B C19B H19B 117.7 . . ?
C19B C20B C21B 121.4(9) . . ?
C19B C20B O3B 121.9(13) . . ?
C21B C20B O3B 116.5(11) . . ?
C20B C21B H21B 120.7 . . ?
C20B C21B C22B 118.6(10) . . ?
C22B C21B H21B 120.7 . . ?
C17 C22B H22B 119.7 . . ?
C21B C22B C17 120.5(9) . . ?
C21B C22B H22B 119.7 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O3B C23B H23D 109.5 . . ?
O3B C23B H23E 109.5 . . ?
O3B C23B H23F 109.5 . . ?
C20B O3B C23B 117.7(12) . . ?
C25 C24 N4 121.7(3) . . ?
C29 C24 C25 118.3(3) . . ?
C29 C24 N4 119.8(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 O4 114.5(5) . . ?
C28 C27 O4 125.3(5) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.8(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
O5 C31 C32 117.3(3) . . ?
O5 C31 O6 124.0(3) . . ?
O6 C31 C32 118.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 123.5(3) . . ?
N5 C33 N6 116.9(3) . . ?
N6 C33 C34 119.6(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 122.8(3) . . ?
C36 C37 N6 121.3(3) . . ?
N6 C37 C38 115.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C2 118.2(3) . . ?
C1 N1 Ru1 118.8(2) . . ?
C2 N1 Ru1 123.0(2) . . ?
C1 N2 C9 118.8(3) . . ?
C1 N2 Ru2 119.4(2) . . ?
C9 N2 Ru2 121.2(2) . . ?
C16 N3 C17 118.1(3) . . ?
C16 N3 Ru1 118.6(2) . . ?
C17 N3 Ru1 123.0(2) . . ?
C16 N4 C24 120.4(3) . . ?
C16 N4 Ru2 120.6(2) . . ?
C24 N4 Ru2 118.9(2) . . ?
C33 N5 Ru1 125.7(2) . . ?
C33 N5 H5 113(3) . . ?
Ru1 N5 H5 122(3) . . ?
C33 N6 C37 119.9(3) . . ?
C33 N6 Ru2 117.5(2) . . ?
C37 N6 Ru2 122.5(2) . . ?
C5 O1 C8 117.2(3) . . ?
C12 O2 C15 117.8(5) . . ?
C30 O4 C27 119.0(5) . . ?
C31 O5 Ru1 120.3(2) . . ?
C31 O6 Ru2 117.3(2) . . ?
N1 Ru1 Cl03 96.87(7) . . ?
N1 Ru1 N3 91.81(12) . . ?
N1 Ru1 O5 177.27(9) . . ?
N1 Ru1 Ru2 90.08(7) . . ?
N3 Ru1 Cl03 93.01(8) . . ?
N3 Ru1 Ru2 89.81(7) . . ?
N5 Ru1 Cl03 89.21(8) . . ?
N5 Ru1 N1 90.25(11) . . ?
N5 Ru1 N3 176.77(10) . . ?
N5 Ru1 O5 90.64(11) . . ?
N5 Ru1 Ru2 87.70(8) . . ?
O5 Ru1 Cl03 85.73(7) . . ?
O5 Ru1 N3 87.19(11) . . ?
O5 Ru1 Ru2 87.38(6) . . ?
Ru2 Ru1 Cl03 172.41(2) . . ?
N2 Ru2 N4 92.21(12) . . ?
N2 Ru2 N6 91.18(11) . . ?
N2 Ru2 O6 178.87(10) . . ?
N2 Ru2 Ru1 90.01(7) . . ?
N4 Ru2 N6 176.00(10) . . ?
N4 Ru2 O6 88.38(11) . . ?
N4 Ru2 Ru1 90.02(8) . . ?
N6 Ru2 O6 88.20(11) . . ?
N6 Ru2 Ru1 92.12(8) . . ?
O6 Ru2 Ru1 90.95(7) . . ?
H39A C39A H39B 107.6 . . ?
C40 C39A H39A 108.7 . . ?
C40 C39A H39B 108.7 . . ?
C40 C39A C44 114.4(14) . . ?
C44 C39A H39A 108.7 . . ?
C44 C39A H39B 108.7 . . ?
H41A C41A H41B 106.7 . . ?
C42A C41A H41A 106.8 . . ?
C42A C41A H41B 106.8 . . ?
C42A C41A C40 122.0(15) . . ?
C40 C41A H41A 106.8 . . ?
C40 C41A H41B 106.8 . . ?
C41A C42A H42A 108.1 . . ?
C41A C42A H42B 108.1 . . ?
C41A C42A C43 116.7(16) . . ?
H42A C42A H42B 107.3 . . ?
C43 C42A H42A 108.1 . . ?
C43 C42A H42B 108.1 . . ?
H39C C39B H39D 108.4 . . ?
C40 C39B H39C 110.1 . . ?
C40 C39B H39D 110.1 . . ?
C44 C39B H39C 110.1 . . ?
C44 C39B H39D 110.1 . . ?
C44 C39B C40 108.0(18) . . ?
H41C C41B H41D 106.3 . . ?
C42B C41B H41C 106.1 . . ?
C42B C41B H41D 106.1 . . ?
C42B C41B C40 125.0(16) . . ?
C40 C41B H41C 106.1 . . ?
C40 C41B H41D 106.1 . . ?
C41B C42B H42C 108.1 . . ?
C41B C42B H42D 108.1 . . ?
C41B C42B C43 116.7(15) . . ?
H42C C42B H42D 107.3 . . ?
C43 C42B H42C 108.1 . . ?
C43 C42B H42D 108.1 . . ?
C39A C40 C41A 112.2(12) . . ?
C39A C40 H40A 109.2 . . ?
C39A C40 H40B 109.2 . . ?
C41A C40 H40A 109.2 . . ?
C41A C40 H40B 109.2 . . ?
C39B C40 H40C 111.6 . . ?
C39B C40 H40D 111.6 . . ?
C41B C40 C39B 101.0(14) . . ?
C41B C40 H40C 111.6 . . ?
C41B C40 H40D 111.6 . . ?
H40A C40 H40B 107.9 . . ?
H40C C40 H40D 109.4 . . ?
C42A C43 H43A 108.4 . . ?
C42A C43 H43B 108.4 . . ?
C42B C43 H43C 109.3 . . ?
C42B C43 H43D 109.3 . . ?
C42B C43 C44 111.4(10) . . ?
H43A C43 H43B 107.4 . . ?
H43C C43 H43D 108.0 . . ?
C44 C43 C42A 115.7(9) . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C44 C43 H43C 109.3 . . ?
C44 C43 H43D 109.3 . . ?
C39A C44 H44A 107.9 . . ?
C39A C44 H44B 107.9 . . ?
C39B C44 C43 129.0(13) . . ?
C39B C44 H44C 105.0 . . ?
C39B C44 H44D 105.0 . . ?
C43 C44 C39A 117.5(9) . . ?
C43 C44 H44A 107.9 . . ?
C43 C44 H44B 107.9 . . ?
C43 C44 H44C 105.0 . . ?
C43 C44 H44D 105.0 . . ?
H44A C44 H44B 107.2 . . ?
H44C C44 H44D 105.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.889
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic170b_0m
_database_code_depnum_ccdc_archive 'CCDC 2384532'
loop_
_audit_author_name
_audit_author_address
Miguel
;Complutense University of Madrid
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-07-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H39 Cl N5 O7 Ru2'
_chemical_formula_sum            'C38 H39 Cl N5 O7 Ru2'
_chemical_formula_weight         915.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.5721(7)
_cell_length_b                   21.1723(9)
_cell_length_c                   13.9407(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.231(4)
_cell_angle_gamma                90
_cell_volume                     3681.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      4.18
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1479 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.6601.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1964
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88199
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.818
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4085
_reflns_number_total             6684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+11.6730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_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:
 C1(H1), C16(H16), C25(H25), C28(H28), C22(H22), C3(H3), C13(H13), C14(H14),
 C18(H18), C29(H29), C26(H26), C21(H21), C10(H10), C6(H6), C11(H11), C36(H36),
 C4(H4), C34(H34), C19(H19), C7(H7), C35(H35)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ru2 Ru 0.76637(6) 0.45261(3) 0.74932(5) 0.0470(2) Uani 1 1 d . . . . .
Ru1 Ru 0.77739(6) 0.34381(3) 0.75719(5) 0.0474(2) Uani 1 1 d . . . . .
Cl1 Cl 0.81038(19) 0.23198(10) 0.77937(17) 0.0563(7) Uani 1 1 d . . . . .
O7 O 0.8400(5) 0.3515(3) 0.8998(4) 0.0519(17) Uani 1 1 d . . . . .
O5 O 0.9300(5) 0.3511(3) 0.7127(4) 0.0494(16) Uani 1 1 d . . . . .
O6 O 0.9203(5) 0.4571(3) 0.7131(4) 0.0528(17) Uani 1 1 d . . . . .
O4 O 0.6288(6) 0.6727(3) 0.3996(5) 0.064(2) Uani 1 1 d . . . . .
N4 N 0.7133(6) 0.4479(3) 0.6052(5) 0.0461(19) Uani 1 1 d . . . . .
N3 N 0.7163(6) 0.3391(3) 0.6143(5) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.4294(6) 0.1293(3) 0.9329(6) 0.075(2) Uani 1 1 d . . . . .
O2 O 0.3622(7) 0.6628(3) 0.8347(5) 0.076(2) Uani 1 1 d . . . . .
N5 N 0.8275(6) 0.4599(3) 0.8940(5) 0.0470(19) Uani 1 1 d . . . . .
N2 N 0.6168(6) 0.4493(3) 0.7862(5) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.6853(6) 0.1426(3) 0.3450(5) 0.072(2) Uani 1 1 d . . . . .
N1 N 0.6291(6) 0.3399(3) 0.7989(5) 0.049(2) Uani 1 1 d . . . . .
C17 C 0.7033(8) 0.2830(4) 0.5553(6) 0.048(2) Uani 1 1 d . . . . .
C33 C 0.8505(7) 0.4051(4) 0.9444(7) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5796(8) 0.2851(4) 0.8313(7) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.5532(7) 0.5048(4) 0.8013(6) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.5753(8) 0.3943(4) 0.8096(6) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.508000 0.393270 0.833806 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6997(7) 0.3923(4) 0.5639(7) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.677483 0.390041 0.496246 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6229(8) 0.5077(4) 0.4663(7) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.585499 0.470841 0.442281 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7336(8) 0.6162(4) 0.5312(7) 0.059(3) Uani 1 1 d . . . . .
H28 H 0.771238 0.653194 0.554137 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6969(8) 0.5039(4) 0.5481(7) 0.054(3) Uani 1 1 d . . . . .
C22 C 0.6059(8) 0.2674(4) 0.5020(6) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.542770 0.290197 0.511033 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5729(8) 0.2768(5) 0.9285(7) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.601671 0.307841 0.973574 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4945(8) 0.6103(4) 0.7491(7) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.498336 0.645166 0.706785 0.065 Uiso 1 1 calc R U . . .
C12 C 0.4289(9) 0.6124(4) 0.8209(7) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.9671(8) 0.4051(5) 0.6965(7) 0.055(3) Uani 1 1 d . . . . .
C14 C 0.5549(8) 0.5564(4) 0.7393(7) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.598940 0.554613 0.688683 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6564(9) 0.6185(4) 0.4519(7) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.7927(9) 0.2472(5) 0.5457(7) 0.064(3) Uani 1 1 d . . . . .
H18 H 0.857890 0.255661 0.585936 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4808(9) 0.1788(5) 0.8930(8) 0.063(3) Uani 1 1 d . . . . .
C29 C 0.7553(8) 0.5582(4) 0.5772(7) 0.058(3) Uani 1 1 d . . . . .
H29 H 0.811206 0.555569 0.629607 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6029(9) 0.5645(4) 0.4190(7) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.551522 0.566409 0.362939 0.076 Uiso 1 1 calc R U . . .
C21 C 0.6012(8) 0.2180(4) 0.4347(7) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.534665 0.206350 0.399105 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4893(9) 0.5097(4) 0.8726(7) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.489635 0.476209 0.918000 0.070 Uiso 1 1 calc R U . . .
C37 C 0.8435(8) 0.5176(5) 0.9380(7) 0.059(3) Uani 1 1 d . . . . .
C6 C 0.4912(9) 0.1846(5) 0.7979(7) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.464620 0.152729 0.753301 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4224(10) 0.5621(5) 0.8826(8) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.374564 0.562766 0.930116 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6940(9) 0.1863(4) 0.4205(7) 0.060(3) Uani 1 1 d . . . . .
C30 C 0.6762(9) 0.7300(4) 0.4378(8) 0.064(3) Uani 1 1 d . . . . .
H30A H 0.647013 0.765565 0.397906 0.096 Uiso 1 1 calc R U . . .
H30B H 0.754039 0.728010 0.437562 0.096 Uiso 1 1 calc R U . . .
H30C H 0.660112 0.735743 0.504223 0.096 Uiso 1 1 calc R U . . .
C36 C 0.8790(9) 0.5215(5) 1.0350(7) 0.070(3) Uani 1 1 d . . . . .
H36 H 0.888511 0.561397 1.065932 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5244(9) 0.2234(5) 0.9607(7) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.520920 0.217189 1.027765 0.072 Uiso 1 1 calc R U . . .
C38 C 0.8215(9) 0.5753(4) 0.8748(8) 0.067(3) Uani 1 1 d . . . . .
H38A H 0.852190 0.569178 0.814223 0.101 Uiso 1 1 calc R U . . .
H38B H 0.854161 0.612400 0.908606 0.101 Uiso 1 1 calc R U . . .
H38C H 0.743919 0.581590 0.860583 0.101 Uiso 1 1 calc R U . . .
C34 C 0.8885(8) 0.4084(4) 1.0434(7) 0.061(3) Uani 1 1 d . . . . .
H34 H 0.905396 0.370766 1.079111 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7888(9) 0.1986(5) 0.4774(8) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.851082 0.174416 0.470537 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5426(9) 0.2393(5) 0.7655(8) 0.071(3) Uani 1 1 d . . . . .
H7 H 0.551187 0.244014 0.699189 0.085 Uiso 1 1 calc R U . . .
C35 C 0.9012(9) 0.4652(5) 1.0880(8) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.925172 0.467179 1.155384 0.092 Uiso 1 1 calc R U . . .
C32 C 1.0683(9) 0.4092(5) 0.6511(8) 0.068(3) Uani 1 1 d . . . . .
H32A H 1.105782 0.368560 0.657784 0.102 Uiso 1 1 calc R U . . .
H32B H 1.114397 0.442200 0.683469 0.102 Uiso 1 1 calc R U . . .
H32C H 1.051241 0.419625 0.582438 0.102 Uiso 1 1 calc R U . . .
C8 C 0.3867(13) 0.0813(6) 0.8718(10) 0.096(4) Uani 1 1 d . . . . .
H8A H 0.336154 0.099261 0.819712 0.144 Uiso 1 1 calc R U . . .
H8B H 0.349219 0.050893 0.908633 0.144 Uiso 1 1 calc R U . . .
H8C H 0.444731 0.059762 0.844011 0.144 Uiso 1 1 calc R U . . .
C15 C 0.3626(12) 0.7141(5) 0.7669(9) 0.088(4) Uani 1 1 d . . . . .
H15A H 0.340639 0.698440 0.701273 0.132 Uiso 1 1 calc R U . . .
H15B H 0.434942 0.731936 0.770903 0.132 Uiso 1 1 calc R U . . .
H15C H 0.312437 0.746881 0.782505 0.132 Uiso 1 1 calc R U . . .
C23 C 0.7826(11) 0.1117(6) 0.3290(11) 0.106(5) Uani 1 1 d . . . . .
H23A H 0.768678 0.083319 0.273342 0.158 Uiso 1 1 calc R U . . .
H23B H 0.810044 0.087305 0.386536 0.158 Uiso 1 1 calc R U . . .
H23C H 0.835773 0.143446 0.316119 0.158 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru2 Ru1 2.3093(9) . ?
Ru2 O6 2.063(7) . ?
Ru2 N4 2.038(7) . ?
Ru2 N5 2.072(6) . ?
Ru2 N2 2.012(8) . ?
Ru1 Cl1 2.417(2) . ?
Ru1 O7 2.050(6) . ?
Ru1 O5 2.094(7) . ?
Ru1 N3 2.045(7) . ?
Ru1 N1 2.023(8) . ?
O7 C33 1.293(10) . ?
O5 C31 1.266(11) . ?
O6 C31 1.284(11) . ?
O4 C27 1.381(10) . ?
O4 C30 1.424(11) . ?
N4 C16 1.312(11) . ?
N4 C24 1.429(11) . ?
N3 C17 1.442(10) . ?
N3 C16 1.332(11) . ?
O1 C5 1.383(12) . ?
O1 C8 1.390(14) . ?
O2 C12 1.385(11) . ?
O2 C15 1.440(12) . ?
N5 C33 1.369(10) . ?
N5 C37 1.369(11) . ?
N2 C9 1.451(11) . ?
N2 C1 1.334(11) . ?
O3 C20 1.395(11) . ?
O3 C23 1.429(14) . ?
N1 C2 1.419(11) . ?
N1 C1 1.353(11) . ?
C17 C22 1.390(12) . ?
C17 C18 1.376(14) . ?
C33 C34 1.404(12) . ?
C2 C3 1.379(13) . ?
C2 C7 1.375(13) . ?
C9 C14 1.396(12) . ?
C9 C10 1.359(14) . ?
C1 H1 0.9500 . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.380(11) . ?
C25 C26 1.380(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(12) . ?
C28 C29 1.396(12) . ?
C24 C29 1.396(12) . ?
C22 H22 0.9500 . ?
C22 C21 1.402(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(15) . ?
C13 C14 1.386(13) . ?
C12 C11 1.377(14) . ?
C31 C32 1.492(15) . ?
C14 H14 0.9500 . ?
C27 C26 1.374(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(14) . ?
C5 C6 1.355(14) . ?
C5 C4 1.397(14) . ?
C29 H29 0.9500 . ?
C26 H26 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.381(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(14) . ?
C37 C36 1.372(12) . ?
C37 C38 1.511(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.426(14) . ?
C11 H11 0.9500 . ?
C20 C19 1.372(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.411(14) . ?
C4 H4 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.353(13) . ?
C19 H19 0.9500 . ?
C7 H7 0.9500 . ?
C35 H35 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
O6 Ru2 Ru1 90.30(16) . . ?
O6 Ru2 N5 89.5(3) . . ?
N4 Ru2 Ru1 90.47(19) . . ?
N4 Ru2 O6 87.8(3) . . ?
N4 Ru2 N5 177.0(3) . . ?
N5 Ru2 Ru1 90.91(18) . . ?
N2 Ru2 Ru1 90.3(2) . . ?
N2 Ru2 O6 179.1(3) . . ?
N2 Ru2 N4 92.8(3) . . ?
N2 Ru2 N5 89.9(3) . . ?
Ru2 Ru1 Cl1 172.53(6) . . ?
O7 Ru1 Ru2 88.84(16) . . ?
O7 Ru1 Cl1 85.15(16) . . ?
O7 Ru1 O5 91.5(3) . . ?
O5 Ru1 Ru2 87.96(16) . . ?
O5 Ru1 Cl1 87.77(17) . . ?
N3 Ru1 Ru2 89.42(19) . . ?
N3 Ru1 Cl1 96.5(2) . . ?
N3 Ru1 O7 178.2(3) . . ?
N3 Ru1 O5 87.8(3) . . ?
N1 Ru1 Ru2 90.1(2) . . ?
N1 Ru1 Cl1 94.2(2) . . ?
N1 Ru1 O7 88.8(3) . . ?
N1 Ru1 O5 178.0(3) . . ?
N1 Ru1 N3 91.8(3) . . ?
C33 O7 Ru1 122.7(5) . . ?
C31 O5 Ru1 119.5(6) . . ?
C31 O6 Ru2 118.0(6) . . ?
C27 O4 C30 116.4(7) . . ?
C16 N4 Ru2 119.1(6) . . ?
C16 N4 C24 119.8(7) . . ?
C24 N4 Ru2 121.0(5) . . ?
C17 N3 Ru1 126.7(5) . . ?
C16 N3 Ru1 119.2(6) . . ?
C16 N3 C17 113.4(7) . . ?
C5 O1 C8 118.2(10) . . ?
C12 O2 C15 116.0(9) . . ?
C33 N5 Ru2 117.7(5) . . ?
C33 N5 C37 121.1(7) . . ?
C37 N5 Ru2 121.2(6) . . ?
C9 N2 Ru2 124.0(6) . . ?
C1 N2 Ru2 120.0(6) . . ?
C1 N2 C9 115.6(8) . . ?
C20 O3 C23 115.7(8) . . ?
C2 N1 Ru1 125.6(6) . . ?
C1 N1 Ru1 119.3(6) . . ?
C1 N1 C2 114.6(8) . . ?
C22 C17 N3 122.0(8) . . ?
C18 C17 N3 118.2(8) . . ?
C18 C17 C22 119.5(8) . . ?
O7 C33 N5 119.7(8) . . ?
O7 C33 C34 121.2(8) . . ?
N5 C33 C34 119.1(8) . . ?
C3 C2 N1 120.1(8) . . ?
C7 C2 N1 119.3(9) . . ?
C7 C2 C3 120.5(9) . . ?
C14 C9 N2 119.5(9) . . ?
C10 C9 N2 123.8(8) . . ?
C10 C9 C14 116.7(9) . . ?
N2 C1 N1 120.0(9) . . ?
N2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
N4 C16 N3 121.6(8) . . ?
N4 C16 H16 119.2 . . ?
N3 C16 H16 119.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.6(8) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(8) . . ?
C29 C28 H28 120.8 . . ?
C25 C24 N4 122.9(8) . . ?
C25 C24 C29 117.8(8) . . ?
C29 C24 N4 119.2(7) . . ?
C17 C22 H22 120.2 . . ?
C17 C22 C21 119.6(9) . . ?
C21 C22 H22 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(9) . . ?
C4 C3 H3 119.8 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
C13 C12 O2 123.7(9) . . ?
C13 C12 C11 121.1(10) . . ?
C11 C12 O2 115.1(11) . . ?
O5 C31 O6 123.7(10) . . ?
O5 C31 C32 118.9(9) . . ?
O6 C31 C32 117.4(9) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 C9 122.1(10) . . ?
C13 C14 H14 118.9 . . ?
C28 C27 O4 123.9(9) . . ?
C26 C27 O4 115.8(8) . . ?
C26 C27 C28 120.3(8) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(9) . . ?
C19 C18 H18 119.6 . . ?
O1 C5 C4 113.8(10) . . ?
C6 C5 O1 124.8(10) . . ?
C6 C5 C4 121.4(10) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 C28 121.7(8) . . ?
C24 C29 H29 119.1 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.6 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(9) . . ?
C20 C21 H21 120.2 . . ?
C9 C10 H10 118.4 . . ?
C9 C10 C11 123.2(10) . . ?
C11 C10 H10 118.4 . . ?
N5 C37 C36 120.4(9) . . ?
N5 C37 C38 117.0(8) . . ?
C36 C37 C38 122.6(9) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(10) . . ?
C7 C6 H6 120.4 . . ?
C12 C11 C10 117.7(12) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C21 C20 O3 116.3(8) . . ?
C19 C20 O3 122.8(10) . . ?
C19 C20 C21 120.9(9) . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(9) . . ?
C35 C36 H36 120.5 . . ?
C3 C4 C5 118.9(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(9) . . ?
C35 C34 H34 119.9 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(10) . . ?
C20 C19 H19 120.4 . . ?
C2 C7 C6 119.3(11) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(9) . . ?
C34 C35 H35 119.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
Ru2 O6 C31 O5 -9.3(11) . . . . ?
Ru2 O6 C31 C32 167.8(6) . . . . ?
Ru2 N4 C16 N3 2.3(13) . . . . ?
Ru2 N4 C24 C25 -151.9(9) . . . . ?
Ru2 N4 C24 C29 26.0(13) . . . . ?
Ru2 N5 C33 O7 4.2(12) . . . . ?
Ru2 N5 C33 C34 -177.9(7) . . . . ?
Ru2 N5 C37 C36 176.8(8) . . . . ?
Ru2 N5 C37 C38 -3.8(13) . . . . ?
Ru2 N2 C9 C14 40.6(9) . . . . ?
Ru2 N2 C9 C10 -140.4(8) . . . . ?
Ru2 N2 C1 N1 -6.9(10) . . . . ?
Ru1 O7 C33 N5 -5.4(12) . . . . ?
Ru1 O7 C33 C34 176.7(7) . . . . ?
Ru1 O5 C31 O6 5.9(11) . . . . ?
Ru1 O5 C31 C32 -171.1(6) . . . . ?
Ru1 N3 C17 C22 127.5(8) . . . . ?
Ru1 N3 C17 C18 -58.2(13) . . . . ?
Ru1 N3 C16 N4 -5.6(13) . . . . ?
Ru1 N1 C2 C3 103.8(10) . . . . ?
Ru1 N1 C2 C7 -73.5(10) . . . . ?
Ru1 N1 C1 N2 4.8(10) . . . . ?
O7 C33 C34 C35 178.4(10) . . . . ?
O4 C27 C26 C25 -179.2(10) . . . . ?
N4 C24 C29 C28 -172.1(10) . . . . ?
N3 C17 C22 C21 170.3(9) . . . . ?
N3 C17 C18 C19 -169.3(10) . . . . ?
O1 C5 C6 C7 177.6(10) . . . . ?
O1 C5 C4 C3 -176.6(9) . . . . ?
O2 C12 C11 C10 -179.4(9) . . . . ?
N5 C33 C34 C35 0.6(16) . . . . ?
N5 C37 C36 C35 1.6(17) . . . . ?
N2 C9 C14 C13 178.8(7) . . . . ?
N2 C9 C10 C11 -175.6(8) . . . . ?
O3 C20 C19 C18 174.2(10) . . . . ?
N1 C2 C3 C4 179.8(9) . . . . ?
N1 C2 C7 C6 -178.9(9) . . . . ?
C17 N3 C16 N4 -176.6(9) . . . . ?
C17 C22 C21 C20 -1.6(15) . . . . ?
C17 C18 C19 C20 -0.8(18) . . . . ?
C33 N5 C37 C36 -2.7(16) . . . . ?
C33 N5 C37 C38 176.7(9) . . . . ?
C33 C34 C35 C36 -1.7(18) . . . . ?
C2 N1 C1 N2 176.6(7) . . . . ?
C2 C3 C4 C5 -1.2(15) . . . . ?
C9 N2 C1 N1 -179.4(7) . . . . ?
C9 C10 C11 C12 -4.9(15) . . . . ?
C1 N2 C9 C14 -147.3(8) . . . . ?
C1 N2 C9 C10 31.7(11) . . . . ?
C1 N1 C2 C3 -67.4(11) . . . . ?
C1 N1 C2 C7 115.2(10) . . . . ?
C16 N4 C24 C25 31.8(15) . . . . ?
C16 N4 C24 C29 -150.3(10) . . . . ?
C16 N3 C17 C22 -62.3(13) . . . . ?
C16 N3 C17 C18 111.9(10) . . . . ?
C25 C24 C29 C28 5.9(17) . . . . ?
C28 C27 C26 C25 2.1(19) . . . . ?
C24 N4 C16 N3 178.6(9) . . . . ?
C24 C25 C26 C27 0.3(19) . . . . ?
C22 C17 C18 C19 5.1(16) . . . . ?
C22 C21 C20 O3 -173.1(9) . . . . ?
C22 C21 C20 C19 6.0(16) . . . . ?
C3 C2 C7 C6 3.7(16) . . . . ?
C13 C12 C11 C10 3.1(15) . . . . ?
C12 C13 C14 C9 -1.4(13) . . . . ?
C14 C9 C10 C11 3.4(13) . . . . ?
C14 C13 C12 O2 -177.4(9) . . . . ?
C14 C13 C12 C11 -0.1(14) . . . . ?
C27 C28 C29 C24 -3.6(18) . . . . ?
C18 C17 C22 C21 -3.9(15) . . . . ?
C5 C6 C7 C2 -0.6(17) . . . . ?
C29 C28 C27 O4 -179.1(10) . . . . ?
C29 C28 C27 C26 -0.4(18) . . . . ?
C26 C25 C24 N4 173.7(10) . . . . ?
C26 C25 C24 C29 -4.2(18) . . . . ?
C21 C20 C19 C18 -4.8(18) . . . . ?
C10 C9 C14 C13 -0.2(12) . . . . ?
C37 N5 C33 O7 -176.3(9) . . . . ?
C37 N5 C33 C34 1.7(14) . . . . ?
C37 C36 C35 C34 0.6(19) . . . . ?
C6 C5 C4 C3 4.4(17) . . . . ?
C30 O4 C27 C28 -6.9(17) . . . . ?
C30 O4 C27 C26 174.4(10) . . . . ?
C4 C5 C6 C7 -3.5(17) . . . . ?
C38 C37 C36 C35 -177.8(11) . . . . ?
C7 C2 C3 C4 -2.9(15) . . . . ?
C8 O1 C5 C6 1.3(17) . . . . ?
C8 O1 C5 C4 -177.7(11) . . . . ?
C15 O2 C12 C13 1.3(14) . . . . ?
C15 O2 C12 C11 -176.1(10) . . . . ?
C23 O3 C20 C21 177.9(11) . . . . ?
C23 O3 C20 C19 -1.2(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic181b_0m
_database_code_depnum_ccdc_archive 'CCDC 2384531'
loop_
_audit_author_name
_audit_author_address
Miguel
;Complutense University of Madrid
Spain
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cl N6 O2 Ru2, C4 H10 O'
_chemical_formula_sum            'C38 H42 Cl N6 O3 Ru2'
_chemical_formula_weight         868.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.6609(6)
_cell_length_b                   12.1468(6)
_cell_length_c                   24.3520(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.814(2)
_cell_angle_gamma                90
_cell_volume                     3678.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      5.09
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    7.681
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1693 before and 0.0913 after correction. The Ratio of minimum to maximum transmission is 0.5111. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115688
_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         68.245
_diffrn_reflns_theta_min         3.685
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6509
_reflns_number_total             6738
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+4.0203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37a,H37b), C36(H36a,H36b)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C32(H32), C31(H31), C9(H9), C13(H13), C6(H6), C5(H5), C30(H30),
 C28(H28), C11(H11), C27(H27), C4(H4), C34(H34), C15(H15), C26(H26), C24(H24),
 C14(H14), C33(H33), C25(H25), C21(H21), C17(H17), C12(H12), C20(H20), C19(H19),
  C18(H18)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C8(H8a,H8b,H8c), C38(H38a,H38b,H38c), C35(H35a,H35b,H35c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81244(2) 0.34011(2) 0.52000(2) 0.00966(7) Uani 1 1 d . . . . .
Ru2 Ru 0.78252(2) 0.20226(2) 0.58046(2) 0.01010(7) Uani 1 1 d . . . . .
Cl1 Cl 0.84676(4) 0.47204(4) 0.45107(2) 0.01426(12) Uani 1 1 d . . . . .
O2 O 0.82476(13) 0.08391(13) 0.52766(7) 0.0141(3) Uani 1 1 d . . . . .
O1 O 0.84052(13) 0.21501(13) 0.46489(7) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.78403(15) 0.45465(16) 0.57681(8) 0.0121(4) Uani 1 1 d . . . . .
N6 N 0.62500(16) 0.19221(15) 0.54007(9) 0.0133(4) Uani 1 1 d . . . . .
N1 N 0.96953(16) 0.33452(16) 0.55521(9) 0.0132(4) Uani 1 1 d . . . . .
N2 N 0.94303(16) 0.20023(15) 0.61815(8) 0.0134(4) Uani 1 1 d . . . . .
N5 N 0.65076(16) 0.33519(15) 0.48129(8) 0.0141(4) Uani 1 1 d . . . . .
N4 N 0.74671(16) 0.31586(16) 0.63543(8) 0.0134(4) Uani 1 1 d . . . . .
C29 C 0.55003(18) 0.12090(19) 0.55809(10) 0.0137(4) Uani 1 1 d . . . . .
C3 C 1.01280(18) 0.26751(18) 0.59669(9) 0.0125(4) Uani 1 1 d . . . . .
C10 C 0.79385(18) 0.57140(19) 0.57042(9) 0.0131(4) Uani 1 1 d . . . . .
O3 O 0.37992(19) 0.11283(18) 0.78082(10) 0.0414(5) Uani 1 1 d . . . . .
C16 C 0.72296(19) 0.28927(18) 0.68890(10) 0.0144(5) Uani 1 1 d . . . . .
C22 C 0.58932(18) 0.25936(18) 0.49741(10) 0.0133(4) Uani 1 1 d . . . . .
H22 H 0.517188 0.252158 0.478046 0.016 Uiso 1 1 calc R . . . .
C32 C 0.4087(2) -0.0184(2) 0.60028(11) 0.0227(5) Uani 1 1 d . . . . .
H32 H 0.360658 -0.065867 0.614565 0.027 Uiso 1 1 calc R . . . .
C31 C 0.3740(2) 0.0834(2) 0.57816(11) 0.0211(5) Uani 1 1 d . . . . .
H31 H 0.301711 0.105599 0.577071 0.025 Uiso 1 1 calc R . . . .
C9 C 0.75653(18) 0.42180(18) 0.62401(10) 0.0132(4) Uani 1 1 d . . . . .
H9 H 0.743493 0.475373 0.650366 0.016 Uiso 1 1 calc R . . . .
C13 C 0.8163(2) 0.79768(19) 0.55688(10) 0.0201(5) Uani 1 1 d . . . . .
H13 H 0.823532 0.874641 0.551695 0.024 Uiso 1 1 calc R . . . .
C7 C 0.9828(2) 0.12601(19) 0.65925(10) 0.0154(5) Uani 1 1 d . . . . .
C6 C 1.0902(2) 0.11936(19) 0.68135(10) 0.0176(5) Uani 1 1 d . . . . .
H6 H 1.115739 0.068431 0.710422 0.021 Uiso 1 1 calc R . . . .
C23 C 0.60235(17) 0.39471(19) 0.43190(10) 0.0138(4) Uani 1 1 d . . . . .
C5 C 1.16274(19) 0.1892(2) 0.66041(10) 0.0178(5) Uani 1 1 d . . . . .
H5 H 1.237502 0.185771 0.675534 0.021 Uiso 1 1 calc R . . . .
C1 C 0.84726(18) 0.11610(19) 0.48136(10) 0.0139(4) Uani 1 1 d . . . . .
C30 C 0.44413(19) 0.15293(19) 0.55767(10) 0.0159(5) Uani 1 1 d . . . . .
H30 H 0.419901 0.223019 0.543199 0.019 Uiso 1 1 calc R . . . .
C28 C 0.5757(2) 0.5049(2) 0.43505(11) 0.0215(5) Uani 1 1 d . . . . .
H28 H 0.592535 0.542578 0.469770 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8928(2) 0.6153(2) 0.56522(11) 0.0190(5) Uani 1 1 d . . . . .
H11 H 0.952972 0.568114 0.566252 0.023 Uiso 1 1 calc R . . . .
C27 C 0.5245(2) 0.5601(2) 0.38776(11) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.505603 0.635386 0.390339 0.029 Uiso 1 1 calc R . . . .
C4 C 1.12515(19) 0.26153(19) 0.61843(10) 0.0163(5) Uani 1 1 d . . . . .
H4 H 1.173727 0.307697 0.603775 0.020 Uiso 1 1 calc R . . . .
C34 C 0.58446(19) 0.01813(19) 0.57990(10) 0.0173(5) Uani 1 1 d . . . . .
H34 H 0.656165 -0.005143 0.580094 0.021 Uiso 1 1 calc R . . . .
C15 C 0.70605(19) 0.64049(19) 0.56975(10) 0.0155(5) Uani 1 1 d . . . . .
H15 H 0.638529 0.610936 0.573915 0.019 Uiso 1 1 calc R . . . .
C26 C 0.5007(2) 0.5066(2) 0.33679(11) 0.0231(5) Uani 1 1 d . . . . .
H26 H 0.465917 0.544962 0.304394 0.028 Uiso 1 1 calc R . . . .
C24 C 0.5794(2) 0.3413(2) 0.38070(11) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.598992 0.266323 0.377976 0.024 Uiso 1 1 calc R . . . .
C14 C 0.7179(2) 0.75314(19) 0.56295(10) 0.0179(5) Uani 1 1 d . . . . .
H14 H 0.657959 0.800407 0.562427 0.021 Uiso 1 1 calc R . . . .
C33 C 0.5142(2) -0.0503(2) 0.60134(11) 0.0215(5) Uani 1 1 d . . . . .
H33 H 0.538688 -0.119593 0.616864 0.026 Uiso 1 1 calc R . . . .
C2 C 0.88783(19) 0.03248(19) 0.44488(10) 0.0176(5) Uani 1 1 d . . . . .
H2A H 0.963717 0.047004 0.444206 0.026 Uiso 1 1 calc GR . . . .
H2B H 0.845806 0.037327 0.406827 0.026 Uiso 1 1 calc GR . . . .
H2C H 0.880450 -0.041467 0.459814 0.026 Uiso 1 1 calc GR . . . .
C25 C 0.5279(2) 0.3972(2) 0.33337(11) 0.0244(5) Uani 1 1 d . . . . .
H25 H 0.511408 0.359818 0.298537 0.029 Uiso 1 1 calc R . . . .
C8 C 0.9013(2) 0.0517(2) 0.67760(11) 0.0202(5) Uani 1 1 d . . . . .
H8A H 0.851246 0.095767 0.694683 0.030 Uiso 1 1 calc GR . . . .
H8B H 0.938065 -0.001412 0.704960 0.030 Uiso 1 1 calc GR . . . .
H8C H 0.861421 0.012209 0.645133 0.030 Uiso 1 1 calc GR . . . .
C21 C 0.6421(2) 0.2135(2) 0.69256(11) 0.0212(5) Uani 1 1 d . . . . .
H21 H 0.604493 0.178849 0.659660 0.025 Uiso 1 1 calc R . . . .
C17 C 0.7775(2) 0.3391(2) 0.73738(11) 0.0237(6) Uani 1 1 d . . . . .
H17 H 0.833107 0.390653 0.735498 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9039(2) 0.7279(2) 0.55851(11) 0.0214(5) Uani 1 1 d . . . . .
H12 H 0.971808 0.757530 0.555024 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6161(2) 0.1884(2) 0.74388(11) 0.0248(6) Uani 1 1 d . . . . .
H20 H 0.560547 0.136776 0.745870 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6700(2) 0.2376(2) 0.79216(11) 0.0261(6) Uani 1 1 d . . . . .
H19 H 0.652310 0.219711 0.827317 0.031 Uiso 1 1 calc R . . . .
C18 C 0.7504(2) 0.3134(3) 0.78876(12) 0.0287(6) Uani 1 1 d . . . . .
H18 H 0.787291 0.348224 0.821768 0.034 Uiso 1 1 calc R . . . .
C37 C 0.3681(4) 0.0039(3) 0.79444(15) 0.0510(9) Uani 1 1 d . . . . .
H37A H 0.290881 -0.015748 0.785507 0.061 Uiso 1 1 calc R . . . .
H37B H 0.392822 -0.005680 0.835200 0.061 Uiso 1 1 calc R . . . .
C36 C 0.3348(4) 0.1904(3) 0.81230(16) 0.0510(10) Uani 1 1 d . . . . .
H36A H 0.361265 0.176661 0.852606 0.061 Uiso 1 1 calc R . . . .
H36B H 0.255609 0.182005 0.804772 0.061 Uiso 1 1 calc R . . . .
C38 C 0.4277(5) -0.0704(3) 0.7651(3) 0.090(2) Uani 1 1 d . . . . .
H38A H 0.415531 -0.050528 0.725399 0.135 Uiso 1 1 calc GR . . . .
H38B H 0.403251 -0.146076 0.769011 0.135 Uiso 1 1 calc GR . . . .
H38C H 0.504551 -0.064934 0.780991 0.135 Uiso 1 1 calc GR . . . .
C35 C 0.3625(5) 0.3030(3) 0.7986(2) 0.0662(13) Uani 1 1 d . . . . .
H35A H 0.345815 0.313384 0.758015 0.099 Uiso 1 1 calc GR . . . .
H35B H 0.439463 0.315542 0.812210 0.099 Uiso 1 1 calc GR . . . .
H35C H 0.320842 0.355456 0.816535 0.099 Uiso 1 1 calc GR . . . .
H1 H 1.017(3) 0.376(3) 0.5438(13) 0.024(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3076(2) . ?
Ru1 Cl1 2.4183(5) . ?
Ru1 O1 2.1013(16) . ?
Ru1 N3 2.0410(19) . ?
Ru1 N1 2.014(2) . ?
Ru1 N5 2.088(2) . ?
Ru2 O2 2.0649(16) . ?
Ru2 N6 2.055(2) . ?
Ru2 N2 2.067(2) . ?
Ru2 N4 2.032(2) . ?
O2 C1 1.275(3) . ?
O1 C1 1.264(3) . ?
N3 C10 1.435(3) . ?
N3 C9 1.324(3) . ?
N6 C29 1.414(3) . ?
N6 C22 1.331(3) . ?
N1 C3 1.332(3) . ?
N1 H1 0.87(3) . ?
N2 C3 1.376(3) . ?
N2 C7 1.371(3) . ?
N5 C22 1.312(3) . ?
N5 C23 1.438(3) . ?
N4 C16 1.427(3) . ?
N4 C9 1.327(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.394(3) . ?
C3 C4 1.424(3) . ?
C10 C11 1.389(3) . ?
C10 C15 1.390(3) . ?
O3 C37 1.379(4) . ?
O3 C36 1.403(4) . ?
C16 C21 1.392(3) . ?
C16 C17 1.390(4) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.388(4) . ?
C32 C33 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(3) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C13 C12 1.390(4) . ?
C7 C6 1.368(4) . ?
C7 C8 1.500(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.414(4) . ?
C23 C28 1.386(3) . ?
C23 C24 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.364(4) . ?
C1 C2 1.502(3) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(4) . ?
C4 H4 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C14 H14 0.9500 . ?
C33 H33 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C25 H25 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.448(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.466(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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 174.979(15) . . ?
O1 Ru1 Ru2 87.16(4) . . ?
O1 Ru1 Cl1 87.82(5) . . ?
N3 Ru1 Ru2 89.50(5) . . ?
N3 Ru1 Cl1 95.53(6) . . ?
N3 Ru1 O1 176.65(7) . . ?
N3 Ru1 N5 92.46(8) . . ?
N1 Ru1 Ru2 88.34(6) . . ?
N1 Ru1 Cl1 91.50(6) . . ?
N1 Ru1 O1 88.61(7) . . ?
N1 Ru1 N3 91.14(8) . . ?
N1 Ru1 N5 176.09(8) . . ?
N5 Ru1 Ru2 90.16(5) . . ?
N5 Ru1 Cl1 89.67(6) . . ?
N5 Ru1 O1 87.71(7) . . ?
O2 Ru2 Ru1 90.87(5) . . ?
O2 Ru2 N2 85.43(7) . . ?
N6 Ru2 Ru1 89.91(5) . . ?
N6 Ru2 O2 90.12(7) . . ?
N6 Ru2 N2 175.34(7) . . ?
N2 Ru2 Ru1 91.52(5) . . ?
N4 Ru2 Ru1 90.64(6) . . ?
N4 Ru2 O2 177.20(7) . . ?
N4 Ru2 N6 92.24(8) . . ?
N4 Ru2 N2 92.17(8) . . ?
C1 O2 Ru2 117.65(14) . . ?
C1 O1 Ru1 119.60(15) . . ?
C10 N3 Ru1 124.78(14) . . ?
C9 N3 Ru1 119.45(15) . . ?
C9 N3 C10 115.75(19) . . ?
C29 N6 Ru2 122.37(16) . . ?
C22 N6 Ru2 119.59(15) . . ?
C22 N6 C29 117.9(2) . . ?
Ru1 N1 H1 122(2) . . ?
C3 N1 Ru1 125.18(16) . . ?
C3 N1 H1 113(2) . . ?
C3 N2 Ru2 118.16(15) . . ?
C7 N2 Ru2 121.84(16) . . ?
C7 N2 C3 119.6(2) . . ?
C22 N5 Ru1 118.11(16) . . ?
C22 N5 C23 114.8(2) . . ?
C23 N5 Ru1 126.24(15) . . ?
C16 N4 Ru2 123.95(15) . . ?
C9 N4 Ru2 118.63(15) . . ?
C9 N4 C16 117.04(19) . . ?
C30 C29 N6 121.8(2) . . ?
C34 C29 N6 119.1(2) . . ?
C34 C29 C30 119.0(2) . . ?
N1 C3 N2 116.7(2) . . ?
N1 C3 C4 123.6(2) . . ?
N2 C3 C4 119.8(2) . . ?
C11 C10 N3 119.2(2) . . ?
C11 C10 C15 120.0(2) . . ?
C15 C10 N3 120.8(2) . . ?
C37 O3 C36 116.1(3) . . ?
C21 C16 N4 119.4(2) . . ?
C17 C16 N4 121.4(2) . . ?
C17 C16 C21 119.2(2) . . ?
N6 C22 H22 119.0 . . ?
N5 C22 N6 122.0(2) . . ?
N5 C22 H22 119.0 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C33 C32 C31 119.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
N3 C9 N4 121.6(2) . . ?
N3 C9 H9 119.2 . . ?
N4 C9 H9 119.2 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(2) . . ?
N2 C7 C8 115.8(2) . . ?
C6 C7 N2 121.9(2) . . ?
C6 C7 C8 122.4(2) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C28 C23 N5 120.6(2) . . ?
C28 C23 C24 119.3(2) . . ?
C24 C23 N5 120.1(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
O2 C1 C2 118.3(2) . . ?
O1 C1 O2 124.0(2) . . ?
O1 C1 C2 117.7(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C32 C33 C34 120.5(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 H19 120.4 . . ?
C20 C19 C18 119.2(2) . . ?
C18 C19 H19 120.4 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
O3 C37 H37A 109.0 . . ?
O3 C37 H37B 109.0 . . ?
O3 C37 C38 112.9(3) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
O3 C36 H36A 109.4 . . ?
O3 C36 H36B 109.4 . . ?
O3 C36 C35 111.3(3) . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 O1 C1 O2 9.2(3) . . . . ?
Ru1 O1 C1 C2 -168.64(15) . . . . ?
Ru1 N3 C10 C11 -60.3(3) . . . . ?
Ru1 N3 C10 C15 120.1(2) . . . . ?
Ru1 N3 C9 N4 -0.1(3) . . . . ?
Ru1 N1 C3 N2 -2.6(3) . . . . ?
Ru1 N1 C3 C4 176.32(17) . . . . ?
Ru1 N5 C22 N6 5.3(3) . . . . ?
Ru1 N5 C23 C28 -79.6(3) . . . . ?
Ru1 N5 C23 C24 102.0(2) . . . . ?
Ru2 O2 C1 O1 -3.3(3) . . . . ?
Ru2 O2 C1 C2 174.50(15) . . . . ?
Ru2 N6 C29 C30 140.05(19) . . . . ?
Ru2 N6 C29 C34 -36.2(3) . . . . ?
Ru2 N6 C22 N5 -2.5(3) . . . . ?
Ru2 N2 C3 N1 4.3(3) . . . . ?
Ru2 N2 C3 C4 -174.66(16) . . . . ?
Ru2 N2 C7 C6 175.17(17) . . . . ?
Ru2 N2 C7 C8 -3.8(3) . . . . ?
Ru2 N4 C16 C21 -54.1(3) . . . . ?
Ru2 N4 C16 C17 127.2(2) . . . . ?
Ru2 N4 C9 N3 3.2(3) . . . . ?
N3 C10 C11 C12 179.4(2) . . . . ?
N3 C10 C15 C14 -179.4(2) . . . . ?
N6 C29 C30 C31 -176.7(2) . . . . ?
N6 C29 C34 C33 175.6(2) . . . . ?
N1 C3 C4 C5 -178.9(2) . . . . ?
N2 C3 C4 C5 -0.1(3) . . . . ?
N2 C7 C6 C5 -1.4(3) . . . . ?
N5 C23 C28 C27 -177.0(2) . . . . ?
N5 C23 C24 C25 176.9(2) . . . . ?
N4 C16 C21 C20 -178.5(2) . . . . ?
N4 C16 C17 C18 178.3(2) . . . . ?
C29 N6 C22 N5 173.6(2) . . . . ?
C29 C34 C33 C32 1.3(4) . . . . ?
C3 N2 C7 C6 2.5(3) . . . . ?
C3 N2 C7 C8 -176.49(19) . . . . ?
C10 N3 C9 N4 -178.7(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C15 C14 C13 -0.1(4) . . . . ?
C16 N4 C9 N3 176.4(2) . . . . ?
C16 C21 C20 C19 -0.2(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C22 N6 C29 C30 -35.9(3) . . . . ?
C22 N6 C29 C34 147.9(2) . . . . ?
C22 N5 C23 C28 111.3(3) . . . . ?
C22 N5 C23 C24 -67.1(3) . . . . ?
C32 C31 C30 C29 1.1(4) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C9 N3 C10 C11 118.2(2) . . . . ?
C9 N3 C10 C15 -61.4(3) . . . . ?
C9 N4 C16 C21 133.1(2) . . . . ?
C9 N4 C16 C17 -45.6(3) . . . . ?
C7 N2 C3 N1 177.23(19) . . . . ?
C7 N2 C3 C4 -1.7(3) . . . . ?
C7 C6 C5 C4 -0.4(4) . . . . ?
C6 C5 C4 C3 1.1(4) . . . . ?
C23 N5 C22 N6 175.32(19) . . . . ?
C23 C28 C27 C26 -0.8(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C30 C29 C34 C33 -0.7(4) . . . . ?
C28 C23 C24 C25 -1.5(4) . . . . ?
C28 C27 C26 C25 0.3(4) . . . . ?
C11 C10 C15 C14 1.0(3) . . . . ?
C27 C26 C25 C24 -0.4(4) . . . . ?
C34 C29 C30 C31 -0.5(3) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
C24 C23 C28 C27 1.4(4) . . . . ?
C14 C13 C12 C11 1.0(4) . . . . ?
C33 C32 C31 C30 -0.4(4) . . . . ?
C8 C7 C6 C5 177.5(2) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C21 C20 C19 C18 0.5(4) . . . . ?
C17 C16 C21 C20 0.2(4) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C20 C19 C18 C17 -0.7(5) . . . . ?
C37 O3 C36 C35 173.6(4) . . . . ?
C36 O3 C37 C38 -172.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
