# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_av_dg_RuOHCl2
_database_code_depnum_ccdc_archive 'CCDC 2143383'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[Ru(5-oxido-6-hydroxy-1,10-phenanthroline)(5,6-dihydroxy1,10-phenanthroline)2] chloride'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H23 N6 O6 Ru, Cl, 6(O) [+ solvent]'
_chemical_formula_sum            'C36 H23 Cl N6 O12 Ru'
_chemical_formula_weight         868.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   16.0468(4)
_cell_length_b                   16.0468(4)
_cell_length_c                   9.8253(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2191.05(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5636
_cell_measurement_theta_min      2.9210
_cell_measurement_theta_max      25.5190

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'130 images, ΔΦ 1.2° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11889
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.591
_diffrn_reflns_theta_max         25.240
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2637
_reflns_number_gt                2519
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       MAR
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;




_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+6.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2637
_refine_ls_number_parameters     170
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1520
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.666667 1.333333 0.49174(12) 0.0257(3) Uani 1 3 d S T P . .
N2 N 0.5665(8) 1.2134(7) 0.3863(9) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.5107(8) 1.2076(8) 0.2812(11) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.518630 1.265320 0.242318 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4421(9) 1.1207(9) 0.2274(11) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.404663 1.120106 0.152165 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4273(8) 1.0381(9) 0.2786(11) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.379610 0.978744 0.240593 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4833(8) 1.0390(7) 0.3901(11) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.4786(9) 0.9558(7) 0.4529(10) 0.044(3) Uani 1 1 d . . . . .
C8 C 0.5389(9) 0.9622(7) 0.5505(11) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.6105(9) 1.0538(8) 0.6057(12) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.6723(9) 1.0670(9) 0.7158(12) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.671588 1.013337 0.757922 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7335(9) 1.1587(9) 0.7608(11) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.776790 1.168745 0.833193 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7330(7) 1.2372(8) 0.7020(11) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.774365 1.299587 0.737723 0.041 Uiso 1 1 calc R U . . .
N13 N 0.6770(6) 1.2278(8) 0.5982(11) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.6130(7) 1.1359(7) 0.5512(9) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.5549(7) 1.1296(7) 0.4423(10) 0.030(2) Uani 1 1 d . . . . .
O16 O 0.4065(7) 0.8706(6) 0.4024(8) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.407578 0.824598 0.441490 0.092 Uiso 1 1 calc R U . . .
O17 O 0.5330(7) 0.8807(5) 0.6064(8) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.488472 0.831753 0.568480 0.080 Uiso 0.6667 1 calc R U P . .
Cl21 Cl 0.333333 0.666667 0.5050(8) 0.0560(13) Uani 1 3 d S T P . .
O31 O 0.7245(7) 0.8956(7) 0.5579(11) 0.072(3) Uani 1 1 d . . . . .
O32 O 0.8101(14) 0.7346(12) 0.5144(16) 0.141(7) Uani 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 N2 2.066(11) . ?
Ru1 N2 2.066(11) 2_775 ?
Ru1 N2 2.066(10) 3_575 ?
Ru1 N13 2.066(11) 3_575 ?
Ru1 N13 2.066(11) . ?
Ru1 N13 2.066(11) 2_775 ?
N2 C3 1.339(15) . ?
N2 C15 1.377(14) . ?
C3 C4 1.378(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.324(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(16) . ?
C5 H5 0.9500 . ?
C6 C15 1.423(14) . ?
C6 C7 1.438(16) . ?
C7 C8 1.329(18) . ?
C7 O16 1.369(13) . ?
C8 O17 1.377(12) . ?
C8 C9 1.445(16) . ?
C9 C14 1.404(15) . ?
C9 C10 1.410(17) . ?
C10 C11 1.372(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(15) . ?
C11 H11 0.9500 . ?
C12 N13 1.317(15) . ?
C12 H12 0.9500 . ?
N13 C14 1.388(14) . ?
C14 C15 1.389(14) . ?
O16 H16 0.8400 . ?
O17 H17 0.8400 . ?

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
N2 Ru1 N2 97.0(3) . 2_775 ?
N2 Ru1 N2 97.0(3) . 3_575 ?
N2 Ru1 N2 97.0(3) 2_775 3_575 ?
N2 Ru1 N13 85.9(4) . 3_575 ?
N2 Ru1 N13 176.4(4) 2_775 3_575 ?
N2 Ru1 N13 80.5(3) 3_575 3_575 ?
N2 Ru1 N13 80.5(3) . . ?
N2 Ru1 N13 85.9(3) 2_775 . ?
N2 Ru1 N13 176.4(4) 3_575 . ?
N13 Ru1 N13 96.6(4) 3_575 . ?
N2 Ru1 N13 176.4(4) . 2_775 ?
N2 Ru1 N13 80.5(4) 2_775 2_775 ?
N2 Ru1 N13 85.9(4) 3_575 2_775 ?
N13 Ru1 N13 96.6(4) 3_575 2_775 ?
N13 Ru1 N13 96.6(4) . 2_775 ?
C3 N2 C15 118.7(10) . . ?
C3 N2 Ru1 129.4(8) . . ?
C15 N2 Ru1 111.8(7) . . ?
N2 C3 C4 122.3(10) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 121.4(10) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.3(10) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C15 118.4(10) . . ?
C5 C6 C7 125.8(10) . . ?
C15 C6 C7 115.8(10) . . ?
C8 C7 O16 123.9(10) . . ?
C8 C7 C6 122.7(10) . . ?
O16 C7 C6 113.5(10) . . ?
C7 C8 O17 120.9(10) . . ?
C7 C8 C9 121.8(10) . . ?
O17 C8 C9 117.3(10) . . ?
C14 C9 C10 117.6(10) . . ?
C14 C9 C8 116.6(10) . . ?
C10 C9 C8 125.6(10) . . ?
C11 C10 C9 118.7(10) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.9(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N13 C12 C11 122.1(11) . . ?
N13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 N13 C14 118.6(10) . . ?
C12 N13 Ru1 128.9(8) . . ?
C14 N13 Ru1 112.5(7) . . ?
N13 C14 C15 116.5(10) . . ?
N13 C14 C9 121.9(10) . . ?
C15 C14 C9 121.5(10) . . ?
N2 C15 C14 118.6(10) . . ?
N2 C15 C6 119.9(10) . . ?
C14 C15 C6 121.4(10) . . ?
C7 O16 H16 109.5 . . ?
C8 O17 H17 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
C15 N2 C3 C4 0.1(17) . . . . ?
Ru1 N2 C3 C4 -175.5(9) . . . . ?
N2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -0.2(19) . . . . ?
C4 C5 C6 C15 -0.9(17) . . . . ?
C4 C5 C6 C7 -177.2(12) . . . . ?
C5 C6 C7 C8 174.3(11) . . . . ?
C15 C6 C7 C8 -2.1(16) . . . . ?
C5 C6 C7 O16 -5.8(16) . . . . ?
C15 C6 C7 O16 177.8(10) . . . . ?
O16 C7 C8 O17 1.2(18) . . . . ?
C6 C7 C8 O17 -178.9(10) . . . . ?
O16 C7 C8 C9 -176.5(10) . . . . ?
C6 C7 C8 C9 3.4(18) . . . . ?
C7 C8 C9 C14 0.2(16) . . . . ?
O17 C8 C9 C14 -177.6(10) . . . . ?
C7 C8 C9 C10 174.9(12) . . . . ?
O17 C8 C9 C10 -2.8(17) . . . . ?
C14 C9 C10 C11 -2.1(16) . . . . ?
C8 C9 C10 C11 -176.8(11) . . . . ?
C9 C10 C11 C12 1.8(17) . . . . ?
C10 C11 C12 N13 -2.5(18) . . . . ?
C11 C12 N13 C14 3.4(17) . . . . ?
C11 C12 N13 Ru1 -178.2(9) . . . . ?
C12 N13 C14 C15 179.5(10) . . . . ?
Ru1 N13 C14 C15 0.9(12) . . . . ?
C12 N13 C14 C9 -3.9(16) . . . . ?
Ru1 N13 C14 C9 177.5(8) . . . . ?
C10 C9 C14 N13 3.2(16) . . . . ?
C8 C9 C14 N13 178.4(10) . . . . ?
C10 C9 C14 C15 179.6(10) . . . . ?
C8 C9 C14 C15 -5.2(15) . . . . ?
C3 N2 C15 C14 179.9(10) . . . . ?
Ru1 N2 C15 C14 -3.7(12) . . . . ?
C3 N2 C15 C6 -1.3(15) . . . . ?
Ru1 N2 C15 C6 175.0(8) . . . . ?
N13 C14 C15 N2 2.0(14) . . . . ?
C9 C14 C15 N2 -174.6(10) . . . . ?
N13 C14 C15 C6 -176.8(9) . . . . ?
C9 C14 C15 C6 6.6(16) . . . . ?
C5 C6 C15 N2 1.7(15) . . . . ?
C7 C6 C15 N2 178.4(10) . . . . ?
C5 C6 C15 C14 -179.6(10) . . . . ?
C7 C6 C15 C14 -2.9(15) . . . . ?

_refine_diff_density_max         1.619
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.129



_exptl_crystal_recrystallization_method 
'Slow diffusion of Ether into Methanol at RT under Argon atmosphere.'
####################################################################### 
# 
# 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_av_dgRuN
_database_code_depnum_ccdc_archive 'CCDC 2143385'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_av_dgRuN            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: a resolution cut-off at 1A was imposed during integration
beyond which de crystal diffracted poorly. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Lithium [Ru(II)(1,10-phenanthroline-5,6-semiquinone)3]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H39 Li N9 O9 Ru [+ solvent]'
_chemical_formula_sum            'C45 H39 Li N9 O9 Ru'
_chemical_formula_weight         957.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2103(17)
_cell_length_b                   12.687(2)
_cell_length_c                   25.365(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.389(14)
_cell_angle_gamma                90
_cell_volume                     4194.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1007
_cell_measurement_theta_min      2.9180
_cell_measurement_theta_max      19.8580

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'90 images, ΔΦ 3.0° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4357
_diffrn_reflns_av_unetI/netI     0.2062
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         20.965
_diffrn_reflns_theta_full        20.965
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             4357
_reflns_number_gt                2423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;



_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4357
_refine_ls_number_parameters     544
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.1210
_refine_ls_wR_factor_ref         0.2834
_refine_ls_wR_factor_gt          0.2421
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.71722(14) 0.7485(2) 0.41646(7) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.6265(13) 0.8138(15) 0.3514(7) 0.023(4) Uani 1 1 d . U . . .
C3 C 0.5519(19) 0.8839(19) 0.3486(9) 0.035(5) Uani 1 1 d . U . . .
H3 H 0.540786 0.916684 0.380845 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4875(18) 0.9134(19) 0.3006(9) 0.031(5) Uani 1 1 d . U . . .
H4 H 0.430523 0.958767 0.301150 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5099(18) 0.8745(18) 0.2533(9) 0.033(5) Uani 1 1 d . U . . .
H5 H 0.470192 0.896779 0.220604 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5919(18) 0.8009(18) 0.2523(9) 0.029(5) Uani 1 1 d . U . . .
C7 C 0.6214(15) 0.760(2) 0.2057(8) 0.028(4) Uani 1 1 d . U . . .
C8 C 0.7025(18) 0.6882(19) 0.2065(9) 0.030(5) Uani 1 1 d . U . . .
C9 C 0.7567(17) 0.6586(19) 0.2601(9) 0.028(5) Uani 1 1 d . U . . .
C10 C 0.8331(17) 0.5804(18) 0.2658(9) 0.028(5) Uani 1 1 d . U . . .
H10 H 0.852848 0.546565 0.235666 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8781(19) 0.555(2) 0.3173(10) 0.038(6) Uani 1 1 d . U . . .
H11 H 0.933808 0.506899 0.322747 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8441(18) 0.5978(19) 0.3600(10) 0.030(5) Uani 1 1 d . U . . .
H12 H 0.875658 0.576080 0.394597 0.036 Uiso 1 1 calc R U . . .
N13 N 0.7703(13) 0.6674(14) 0.3563(7) 0.018(4) Uani 1 1 d . U . . .
C14 C 0.7264(17) 0.6994(18) 0.3076(9) 0.024(4) Uani 1 1 d . U . . .
C15 C 0.6456(15) 0.7764(16) 0.3034(8) 0.021(4) Uani 1 1 d . U . . .
O16 O 0.5680(12) 0.7905(13) 0.1576(6) 0.045(5) Uani 1 1 d . U . . .
O17 O 0.7319(10) 0.6526(12) 0.1643(6) 0.023(4) Uani 1 1 d . U . . .
N22 N 0.8399(13) 0.8490(15) 0.4198(7) 0.025(4) Uani 1 1 d . U . . .
C23 C 0.8466(17) 0.9391(18) 0.3937(9) 0.025(5) Uani 1 1 d . U . . .
H23 H 0.788230 0.963595 0.369901 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9363(17) 0.999(2) 0.4002(9) 0.030(5) Uani 1 1 d . U . . .
H24 H 0.937447 1.063447 0.381528 0.036 Uiso 1 1 calc R U . . .
C25 C 1.0229(17) 0.9649(17) 0.4331(8) 0.022(5) Uani 1 1 d . U . . .
H25 H 1.084858 1.004349 0.437005 0.027 Uiso 1 1 calc R U . . .
C26 C 1.0167(17) 0.8670(18) 0.4618(9) 0.022(4) Uani 1 1 d . U . . .
C27 C 1.1012(18) 0.8284(19) 0.5004(9) 0.030(5) Uani 1 1 d . U . . .
C28 C 1.0914(16) 0.743(2) 0.5297(8) 0.028(4) Uani 1 1 d . U . . .
C29 C 0.9925(17) 0.6882(18) 0.5216(9) 0.023(4) Uani 1 1 d . U . . .
C30 C 0.9774(17) 0.5975(19) 0.5482(9) 0.028(5) Uani 1 1 d . U . . .
H30 H 1.032008 0.568447 0.572928 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8847(18) 0.548(2) 0.5395(10) 0.035(5) Uani 1 1 d . U . . .
H31 H 0.871717 0.488331 0.559896 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8084(18) 0.5890(19) 0.4993(9) 0.032(5) Uani 1 1 d . U . . .
H32 H 0.746421 0.550429 0.489995 0.038 Uiso 1 1 calc R U . . .
N33 N 0.8191(13) 0.6792(15) 0.4735(7) 0.020(4) Uani 1 1 d . U . . .
C34 C 0.9117(16) 0.7260(17) 0.4838(8) 0.022(4) Uani 1 1 d . U . . .
C35 C 0.9217(17) 0.8163(18) 0.4554(9) 0.023(4) Uani 1 1 d . U . . .
O36 O 1.1906(11) 0.8860(13) 0.5055(6) 0.037(4) Uani 1 1 d . U . . .
O37 O 1.1664(10) 0.7049(11) 0.5674(6) 0.023(4) Uani 1 1 d . U . . .
N42 N 0.5981(12) 0.6504(14) 0.4228(7) 0.019(4) Uani 1 1 d . U . . .
C43 C 0.5718(17) 0.5561(18) 0.3992(9) 0.028(5) Uani 1 1 d . U . . .
H43 H 0.616657 0.524838 0.378051 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4849(17) 0.5053(19) 0.4046(9) 0.029(5) Uani 1 1 d . U . . .
H44 H 0.468219 0.442937 0.384327 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4194(19) 0.538(2) 0.4374(9) 0.035(5) Uani 1 1 d . U . . .
H45 H 0.361148 0.497896 0.442739 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4449(17) 0.6385(19) 0.4636(9) 0.026(4) Uani 1 1 d . U . . .
C47 C 0.3887(17) 0.6813(18) 0.5026(9) 0.025(4) Uani 1 1 d . U . . .
C48 C 0.4135(17) 0.7733(18) 0.5285(9) 0.029(5) Uani 1 1 d . U . . .
C49 C 0.5076(17) 0.8215(19) 0.5212(9) 0.025(5) Uani 1 1 d . U . . .
C50 C 0.5451(17) 0.9131(18) 0.5471(9) 0.027(5) Uani 1 1 d . U . . .
H50 H 0.507848 0.945843 0.571617 0.032 Uiso 1 1 calc R U . . .
C51 C 0.6325(17) 0.9555(19) 0.5381(9) 0.030(5) Uani 1 1 d . U . . .
H51 H 0.660002 1.015127 0.558069 0.036 Uiso 1 1 calc R U . . .
C52 C 0.6840(17) 0.9126(19) 0.4992(9) 0.027(5) Uani 1 1 d . U . . .
H52 H 0.744183 0.947267 0.492216 0.033 Uiso 1 1 calc R U . . .
N53 N 0.6548(13) 0.8289(15) 0.4725(7) 0.023(4) Uani 1 1 d . U . . .
C54 C 0.5632(17) 0.7813(17) 0.4836(9) 0.027(5) Uani 1 1 d . U . . .
C55 C 0.5366(17) 0.6854(19) 0.4593(9) 0.023(4) Uani 1 1 d . U . . .
O56 O 0.2954(11) 0.6300(14) 0.5072(7) 0.042(5) Uani 1 1 d . U . . .
O57 O 0.3560(11) 0.8177(13) 0.5624(6) 0.031(4) Uani 1 1 d . U . . .
O61 O 0.3622(14) 0.6564(14) 0.6590(7) 0.056(5) Uani 1 1 d D U . . .
C62 C 0.4208(19) 0.6952(19) 0.7003(10) 0.060(7) Uani 1 1 d D U . . .
H62 H 0.439612 0.767407 0.699657 0.072 Uiso 1 1 calc R U . . .
N63 N 0.4546(17) 0.6409(16) 0.7420(8) 0.060(6) Uani 1 1 d D U . . .
C64 C 0.518(2) 0.692(2) 0.7886(10) 0.076(9) Uani 1 1 d D U . . .
H64A H 0.586562 0.660302 0.794521 0.114 Uiso 1 1 calc R U . . .
H64B H 0.485724 0.681185 0.820404 0.114 Uiso 1 1 calc R U . . .
H64C H 0.523270 0.767379 0.781765 0.114 Uiso 1 1 calc R U . . .
C65 C 0.434(3) 0.5323(19) 0.7483(12) 0.087(10) Uani 1 1 d D U . . .
H65A H 0.375201 0.511191 0.721495 0.131 Uiso 1 1 calc R U . . .
H65B H 0.417690 0.519964 0.784136 0.131 Uiso 1 1 calc R U . . .
H65C H 0.494122 0.490647 0.743479 0.131 Uiso 1 1 calc R U . . .
O71 O 0.784(3) 0.964(2) 0.6901(14) 0.180(14) Uiso 1 1 d D . . . .
C72 C 0.818(2) 0.883(3) 0.6674(18) 0.16(2) Uiso 1 1 d D . . . .
H72 H 0.886206 0.882424 0.660224 0.197 Uiso 1 1 calc R U . . .
N73 N 0.7599(19) 0.802(2) 0.6545(11) 0.084(9) Uiso 1 1 d D . . . .
C74 C 0.660(2) 0.794(3) 0.6736(13) 0.104(13) Uiso 1 1 d D . . . .
H74A H 0.626040 0.728354 0.660245 0.156 Uiso 1 1 calc R U . . .
H74B H 0.671658 0.793581 0.712771 0.156 Uiso 1 1 calc R U . . .
H74C H 0.616864 0.854122 0.660461 0.156 Uiso 1 1 calc R U . . .
C75 C 0.784(3) 0.717(3) 0.6228(15) 0.126(16) Uiso 1 1 d D . . . .
H75A H 0.727432 0.665571 0.618730 0.189 Uiso 1 1 calc R U . . .
H75B H 0.793310 0.742625 0.587595 0.189 Uiso 1 1 calc R U . . .
H75C H 0.847029 0.682699 0.640328 0.189 Uiso 1 1 calc R U . . .
O81 O 0.1621(18) 0.5524(19) 0.3362(10) 0.105(9) Uiso 1 1 d D . . . .
C82 C 0.181(3) 0.643(3) 0.3598(15) 0.148(19) Uiso 1 1 d D . . . .
H82 H 0.138132 0.664622 0.384543 0.178 Uiso 1 1 calc R U . . .
N83 N 0.2533(19) 0.7035(18) 0.3512(10) 0.085(9) Uiso 1 1 d D . . . .
C84 C 0.270(3) 0.806(2) 0.3792(15) 0.148(19) Uiso 1 1 d D . . . .
H84A H 0.328506 0.842040 0.367993 0.222 Uiso 1 1 calc R U . . .
H84B H 0.208408 0.849590 0.370368 0.222 Uiso 1 1 calc R U . . .
H84C H 0.284160 0.793864 0.417897 0.222 Uiso 1 1 calc R U . . .
C85 C 0.320(2) 0.687(3) 0.3129(13) 0.107(14) Uiso 1 1 d D . . . .
H85A H 0.368379 0.745825 0.314685 0.160 Uiso 1 1 calc R U . . .
H85B H 0.357056 0.621005 0.320711 0.160 Uiso 1 1 calc R U . . .
H85C H 0.278726 0.683957 0.277053 0.160 Uiso 1 1 calc R U . . .
Li91 Li 0.283(3) 0.759(4) 0.6136(15) 0.044(10) Uani 1 1 d . 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 N33 2.010(17) . ?
Ru1 N53 2.030(18) . ?
Ru1 N42 2.033(17) . ?
Ru1 N2 2.050(18) . ?
Ru1 N22 2.054(18) . ?
Ru1 N13 2.056(17) . ?
N2 C3 1.32(3) . ?
N2 C15 1.37(3) . ?
C3 C4 1.42(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.43(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.40(3) . ?
C6 C15 1.41(3) . ?
C7 O16 1.36(2) . ?
C7 C8 1.40(3) . ?
C8 O17 1.28(3) . ?
C8 C9 1.48(3) . ?
C9 C10 1.41(3) . ?
C9 C14 1.43(3) . ?
C10 C11 1.38(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.35(3) . ?
C11 H11 0.9500 . ?
C12 N13 1.31(3) . ?
C12 H12 0.9500 . ?
N13 C14 1.34(3) . ?
C14 C15 1.44(3) . ?
O17 Li91 1.91(5) 4_675 ?
N22 C23 1.33(3) . ?
N22 C35 1.35(3) . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.45(3) . ?
C25 H25 0.9500 . ?
C26 C35 1.40(3) . ?
C26 C27 1.44(3) . ?
C27 C28 1.33(3) . ?
C27 O36 1.38(3) . ?
C28 O37 1.35(2) . ?
C28 C29 1.46(3) . ?
C29 C30 1.36(3) . ?
C29 C34 1.40(3) . ?
C30 C31 1.36(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.41(3) . ?
C31 H31 0.9500 . ?
C32 N33 1.34(3) . ?
C32 H32 0.9500 . ?
N33 C34 1.35(3) . ?
C34 C35 1.37(3) . ?
O37 Li91 1.91(4) 1_655 ?
N42 C43 1.36(3) . ?
N42 C55 1.40(3) . ?
C43 C44 1.34(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.36(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.45(3) . ?
C45 H45 0.9500 . ?
C46 C55 1.37(3) . ?
C46 C47 1.44(3) . ?
C47 C48 1.35(3) . ?
C47 O56 1.42(3) . ?
C48 O57 1.36(2) . ?
C48 C49 1.42(3) . ?
C49 C50 1.39(3) . ?
C49 C54 1.39(3) . ?
C50 C51 1.33(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.40(3) . ?
C51 H51 0.9500 . ?
C52 N53 1.29(3) . ?
C52 H52 0.9500 . ?
N53 C54 1.42(3) . ?
C54 C55 1.38(3) . ?
O57 Li91 1.89(5) . ?
O61 C62 1.29(2) . ?
O61 Li91 1.93(5) . ?
C62 N63 1.28(2) . ?
C62 Li91 2.74(5) . ?
C62 H62 0.9500 . ?
N63 C65 1.42(2) . ?
N63 C64 1.48(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O71 C72 1.30(2) . ?
C72 N73 1.28(2) . ?
C72 H72 0.9500 . ?
N73 C75 1.42(2) . ?
N73 C74 1.48(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O81 C82 1.30(2) . ?
C82 N83 1.28(2) . ?
C82 H82 0.9500 . ?
N83 C85 1.42(2) . ?
N83 C84 1.48(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
N33 Ru1 N53 90.9(7) . . ?
N33 Ru1 N42 96.4(7) . . ?
N53 Ru1 N42 81.0(7) . . ?
N33 Ru1 N2 172.3(7) . . ?
N53 Ru1 N2 96.3(7) . . ?
N42 Ru1 N2 87.3(7) . . ?
N33 Ru1 N22 79.1(7) . . ?
N53 Ru1 N22 93.8(7) . . ?
N42 Ru1 N22 173.1(7) . . ?
N2 Ru1 N22 97.8(7) . . ?
N33 Ru1 N13 92.7(7) . . ?
N53 Ru1 N13 175.9(7) . . ?
N42 Ru1 N13 96.6(7) . . ?
N2 Ru1 N13 80.2(7) . . ?
N22 Ru1 N13 88.8(7) . . ?
C3 N2 C15 115.5(19) . . ?
C3 N2 Ru1 130.4(16) . . ?
C15 N2 Ru1 114.1(15) . . ?
N2 C3 C4 124(2) . . ?
N2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C15 122(2) . . ?
C7 C6 C5 125(2) . . ?
C15 C6 C5 113(2) . . ?
O16 C7 C8 119(2) . . ?
O16 C7 C6 118(2) . . ?
C8 C7 C6 123(2) . . ?
O17 C8 C7 123(2) . . ?
O17 C8 C9 121(2) . . ?
C7 C8 C9 116(2) . . ?
C10 C9 C14 118(2) . . ?
C10 C9 C8 120(2) . . ?
C14 C9 C8 122(2) . . ?
C11 C10 C9 117(2) . . ?
C11 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
C12 C11 C10 121(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N13 C12 C11 124(2) . . ?
N13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C12 N13 C14 118(2) . . ?
C12 N13 Ru1 128.7(16) . . ?
C14 N13 Ru1 112.6(15) . . ?
N13 C14 C9 122(2) . . ?
N13 C14 C15 119(2) . . ?
C9 C14 C15 119(2) . . ?
N2 C15 C6 127(2) . . ?
N2 C15 C14 114(2) . . ?
C6 C15 C14 118(2) . . ?
C8 O17 Li91 123(2) . 4_675 ?
C23 N22 C35 119.0(19) . . ?
C23 N22 Ru1 128.9(15) . . ?
C35 N22 Ru1 112.1(15) . . ?
N22 C23 C24 122(2) . . ?
N22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 121(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 118(2) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C35 C26 C27 120(2) . . ?
C35 C26 C25 117(2) . . ?
C27 C26 C25 122(2) . . ?
C28 C27 O36 123(2) . . ?
C28 C27 C26 121(2) . . ?
O36 C27 C26 116(2) . . ?
C27 C28 O37 124(2) . . ?
C27 C28 C29 118(2) . . ?
O37 C28 C29 118(2) . . ?
C30 C29 C34 118(2) . . ?
C30 C29 C28 122(2) . . ?
C34 C29 C28 120(2) . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 118(2) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
N33 C32 C31 123(2) . . ?
N33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C32 N33 C34 116.6(19) . . ?
C32 N33 Ru1 127.9(16) . . ?
C34 N33 Ru1 115.3(14) . . ?
N33 C34 C35 115(2) . . ?
N33 C34 C29 123(2) . . ?
C35 C34 C29 121(2) . . ?
N22 C35 C34 118(2) . . ?
N22 C35 C26 123(2) . . ?
C34 C35 C26 119(2) . . ?
C28 O37 Li91 137(2) . 1_655 ?
C43 N42 C55 115.9(19) . . ?
C43 N42 Ru1 130.5(15) . . ?
C55 N42 Ru1 113.5(15) . . ?
C44 C43 N42 123(2) . . ?
C44 C43 H43 118.7 . . ?
N42 C43 H43 118.7 . . ?
C43 C44 C45 124(2) . . ?
C43 C44 H44 118.1 . . ?
C45 C44 H44 118.1 . . ?
C44 C45 C46 115(2) . . ?
C44 C45 H45 122.4 . . ?
C46 C45 H45 122.4 . . ?
C55 C46 C47 117(2) . . ?
C55 C46 C45 119(2) . . ?
C47 C46 C45 123(2) . . ?
C48 C47 O56 120(2) . . ?
C48 C47 C46 123(2) . . ?
O56 C47 C46 116(2) . . ?
C47 C48 O57 123(2) . . ?
C47 C48 C49 117(2) . . ?
O57 C48 C49 120(2) . . ?
C50 C49 C54 116(2) . . ?
C50 C49 C48 123(2) . . ?
C54 C49 C48 120(2) . . ?
C51 C50 C49 121(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
N53 C52 C51 124(2) . . ?
N53 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
C52 N53 C54 116(2) . . ?
C52 N53 Ru1 131.6(16) . . ?
C54 N53 Ru1 112.4(14) . . ?
C55 C54 C49 120(2) . . ?
C55 C54 N53 117(2) . . ?
C49 C54 N53 123(2) . . ?
C46 C55 C54 121(2) . . ?
C46 C55 N42 122(2) . . ?
C54 C55 N42 116(2) . . ?
C48 O57 Li91 132(2) . . ?
C62 O61 Li91 115(2) . . ?
N63 C62 O61 123(2) . . ?
N63 C62 Li91 157(2) . . ?
O61 C62 Li91 39.8(16) . . ?
N63 C62 H62 118.4 . . ?
O61 C62 H62 118.4 . . ?
Li91 C62 H62 80.9 . . ?
C62 N63 C65 124.5(17) . . ?
C62 N63 C64 120.1(17) . . ?
C65 N63 C64 115.4(18) . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N63 C65 H65A 109.5 . . ?
N63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N73 C72 O71 121(2) . . ?
N73 C72 H72 119.7 . . ?
O71 C72 H72 119.7 . . ?
C72 N73 C75 125.0(18) . . ?
C72 N73 C74 120.1(16) . . ?
C75 N73 C74 114.9(19) . . ?
N73 C74 H74A 109.5 . . ?
N73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N73 C75 H75A 109.5 . . ?
N73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N83 C82 O81 123(2) . . ?
N83 C82 H82 118.5 . . ?
O81 C82 H82 118.5 . . ?
C82 N83 C85 126.3(18) . . ?
C82 N83 C84 120.3(18) . . ?
C85 N83 C84 113.2(19) . . ?
N83 C84 H84A 109.5 . . ?
N83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N83 C85 H85A 109.5 . . ?
N83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O57 Li91 O37 99.8(18) . 1_455 ?
O57 Li91 O17 121(3) . 4_576 ?
O37 Li91 O17 107(2) 1_455 4_576 ?
O57 Li91 O61 113(2) . . ?
O37 Li91 O61 115(3) 1_455 . ?
O17 Li91 O61 102.2(18) 4_576 . ?
O57 Li91 C62 108.9(19) . . ?
O37 Li91 C62 139(3) 1_455 . ?
O17 Li91 C62 84.0(15) 4_576 . ?
O61 Li91 C62 25.4(8) . . ?

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
C15 N2 C3 C4 6(3) . . . . ?
Ru1 N2 C3 C4 -172.5(17) . . . . ?
N2 C3 C4 C5 -7(4) . . . . ?
C3 C4 C5 C6 4(4) . . . . ?
C4 C5 C6 C7 -178(2) . . . . ?
C4 C5 C6 C15 -1(3) . . . . ?
C15 C6 C7 O16 -177(2) . . . . ?
C5 C6 C7 O16 -1(4) . . . . ?
C15 C6 C7 C8 3(4) . . . . ?
C5 C6 C7 C8 180(2) . . . . ?
O16 C7 C8 O17 2(4) . . . . ?
C6 C7 C8 O17 -178(2) . . . . ?
O16 C7 C8 C9 180(2) . . . . ?
C6 C7 C8 C9 0(4) . . . . ?
O17 C8 C9 C10 -8(3) . . . . ?
C7 C8 C9 C10 174(2) . . . . ?
O17 C8 C9 C14 179(2) . . . . ?
C7 C8 C9 C14 1(3) . . . . ?
C14 C9 C10 C11 -5(3) . . . . ?
C8 C9 C10 C11 -178(2) . . . . ?
C9 C10 C11 C12 5(4) . . . . ?
C10 C11 C12 N13 -2(4) . . . . ?
C11 C12 N13 C14 -1(4) . . . . ?
C11 C12 N13 Ru1 -174.7(18) . . . . ?
C12 N13 C14 C9 1(3) . . . . ?
Ru1 N13 C14 C9 175.9(17) . . . . ?
C12 N13 C14 C15 -179.7(19) . . . . ?
Ru1 N13 C14 C15 -5(2) . . . . ?
C10 C9 C14 N13 2(3) . . . . ?
C8 C9 C14 N13 175(2) . . . . ?
C10 C9 C14 C15 -177(2) . . . . ?
C8 C9 C14 C15 -4(3) . . . . ?
C3 N2 C15 C6 -3(3) . . . . ?
Ru1 N2 C15 C6 175.6(18) . . . . ?
C3 N2 C15 C14 -179.4(19) . . . . ?
Ru1 N2 C15 C14 -1(2) . . . . ?
C7 C6 C15 N2 178(2) . . . . ?
C5 C6 C15 N2 1(3) . . . . ?
C7 C6 C15 C14 -6(3) . . . . ?
C5 C6 C15 C14 177.0(19) . . . . ?
N13 C14 C15 N2 4(3) . . . . ?
C9 C14 C15 N2 -177(2) . . . . ?
N13 C14 C15 C6 -173(2) . . . . ?
C9 C14 C15 C6 6(3) . . . . ?
C7 C8 O17 Li91 61(3) . . . 4_675 ?
C9 C8 O17 Li91 -116(3) . . . 4_675 ?
C35 N22 C23 C24 3(3) . . . . ?
Ru1 N22 C23 C24 -179.7(16) . . . . ?
N22 C23 C24 C25 2(4) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C35 -2(3) . . . . ?
C24 C25 C26 C27 -176(2) . . . . ?
C35 C26 C27 C28 1(4) . . . . ?
C25 C26 C27 C28 174(2) . . . . ?
C35 C26 C27 O36 -177(2) . . . . ?
C25 C26 C27 O36 -4(3) . . . . ?
O36 C27 C28 O37 1(4) . . . . ?
C26 C27 C28 O37 -178(2) . . . . ?
O36 C27 C28 C29 179(2) . . . . ?
C26 C27 C28 C29 0(4) . . . . ?
C27 C28 C29 C30 177(2) . . . . ?
O37 C28 C29 C30 -5(3) . . . . ?
C27 C28 C29 C34 0(3) . . . . ?
O37 C28 C29 C34 178.6(19) . . . . ?
C34 C29 C30 C31 -3(3) . . . . ?
C28 C29 C30 C31 -180(2) . . . . ?
C29 C30 C31 C32 5(4) . . . . ?
C30 C31 C32 N33 -7(4) . . . . ?
C31 C32 N33 C34 7(3) . . . . ?
C31 C32 N33 Ru1 -178.9(17) . . . . ?
C32 N33 C34 C35 177.6(19) . . . . ?
Ru1 N33 C34 C35 3(2) . . . . ?
C32 N33 C34 C29 -4(3) . . . . ?
Ru1 N33 C34 C29 -179.1(16) . . . . ?
C30 C29 C34 N33 2(3) . . . . ?
C28 C29 C34 N33 179(2) . . . . ?
C30 C29 C34 C35 -180(2) . . . . ?
C28 C29 C34 C35 -3(3) . . . . ?
C23 N22 C35 C34 177(2) . . . . ?
Ru1 N22 C35 C34 -1(3) . . . . ?
C23 N22 C35 C26 -7(3) . . . . ?
Ru1 N22 C35 C26 174.9(17) . . . . ?
N33 C34 C35 N22 -1(3) . . . . ?
C29 C34 C35 N22 -179(2) . . . . ?
N33 C34 C35 C26 -177(2) . . . . ?
C29 C34 C35 C26 5(3) . . . . ?
C27 C26 C35 N22 -180(2) . . . . ?
C25 C26 C35 N22 7(3) . . . . ?
C27 C26 C35 C34 -4(3) . . . . ?
C25 C26 C35 C34 -177.1(19) . . . . ?
C27 C28 O37 Li91 27(4) . . . 1_655 ?
C29 C28 O37 Li91 -152(2) . . . 1_655 ?
C55 N42 C43 C44 8(3) . . . . ?
Ru1 N42 C43 C44 -174.4(17) . . . . ?
N42 C43 C44 C45 -6(4) . . . . ?
C43 C44 C45 C46 5(4) . . . . ?
C44 C45 C46 C55 -8(3) . . . . ?
C44 C45 C46 C47 -175(2) . . . . ?
C55 C46 C47 C48 11(3) . . . . ?
C45 C46 C47 C48 178(2) . . . . ?
C55 C46 C47 O56 -179(2) . . . . ?
C45 C46 C47 O56 -11(3) . . . . ?
O56 C47 C48 O57 5(3) . . . . ?
C46 C47 C48 O57 175(2) . . . . ?
O56 C47 C48 C49 -179(2) . . . . ?
C46 C47 C48 C49 -8(3) . . . . ?
C47 C48 C49 C50 -177(2) . . . . ?
O57 C48 C49 C50 0(4) . . . . ?
C47 C48 C49 C54 8(3) . . . . ?
O57 C48 C49 C54 -175(2) . . . . ?
C54 C49 C50 C51 -3(4) . . . . ?
C48 C49 C50 C51 -179(2) . . . . ?
C49 C50 C51 C52 5(4) . . . . ?
C50 C51 C52 N53 -4(4) . . . . ?
C51 C52 N53 C54 1(3) . . . . ?
C51 C52 N53 Ru1 -177.7(17) . . . . ?
C50 C49 C54 C55 174(2) . . . . ?
C48 C49 C54 C55 -10(3) . . . . ?
C50 C49 C54 N53 1(3) . . . . ?
C48 C49 C54 N53 177(2) . . . . ?
C52 N53 C54 C55 -174(2) . . . . ?
Ru1 N53 C54 C55 6(2) . . . . ?
C52 N53 C54 C49 0(3) . . . . ?
Ru1 N53 C54 C49 179.1(17) . . . . ?
C47 C46 C55 C54 -12(3) . . . . ?
C45 C46 C55 C54 180(2) . . . . ?
C47 C46 C55 N42 180(2) . . . . ?
C45 C46 C55 N42 12(3) . . . . ?
C49 C54 C55 C46 13(3) . . . . ?
N53 C54 C55 C46 -174(2) . . . . ?
C49 C54 C55 N42 -179(2) . . . . ?
N53 C54 C55 N42 -5(3) . . . . ?
C43 N42 C55 C46 -12(3) . . . . ?
Ru1 N42 C55 C46 170.6(18) . . . . ?
C43 N42 C55 C54 179.8(19) . . . . ?
Ru1 N42 C55 C54 2(2) . . . . ?
C47 C48 O57 Li91 39(4) . . . . ?
C49 C48 O57 Li91 -138(2) . . . . ?
Li91 O61 C62 N63 159(3) . . . . ?
O61 C62 N63 C65 1(5) . . . . ?
Li91 C62 N63 C65 37(7) . . . . ?
O61 C62 N63 C64 -178(3) . . . . ?
Li91 C62 N63 C64 -142(5) . . . . ?
O71 C72 N73 C75 170(4) . . . . ?
O71 C72 N73 C74 -11(7) . . . . ?
O81 C82 N83 C85 5(7) . . . . ?
O81 C82 N83 C84 180(4) . . . . ?
C48 O57 Li91 O37 -76(3) . . . 1_455 ?
C48 O57 Li91 O17 168(2) . . . 4_576 ?
C48 O57 Li91 O61 47(4) . . . . ?
C48 O57 Li91 C62 74(3) . . . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.157



_exptl_crystal_recrystallization_method 
'Layering Methanol over DMF at RT under Argon atmosphere.'
####################################################################### 
# 
# 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_av_dg_RuBr_150K
_database_code_depnum_ccdc_archive 'CCDC 2143384'
loop_
_audit_author_name
_audit_author_address
'Koen Robeyns'
;Universite catholique de Louvain
Belgium
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'[Ru(5-oxido-6-hydroxy-1,10-phenanthroline)(5,6-dihydroxy1,10-phenanthroline)2] Bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H23 N6 O6 Ru, Br, 2(O) [+ solvent]'
_chemical_formula_sum            'C36 H23 Br N6 O8 Ru'
_chemical_formula_weight         848.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5706(5)
_cell_length_b                   27.2115(13)
_cell_length_c                   16.1676(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.702(5)
_cell_angle_gamma                90
_cell_volume                     4210.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3248
_cell_measurement_theta_min      2.4620
_cell_measurement_theta_max      21.9800

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.372
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?



_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus source'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       
;
'150 images, ΔΦ 1.2° '
;
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20916
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5860
_reflns_number_gt                3464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_atom_sites_solution_primary     'dual space'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
;






_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+4.2799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5860
_refine_ls_number_parameters     476
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.72798(7) 0.33488(2) 0.42814(5) 0.0519(3) Uani 1 1 d . . . . .
N2 N 0.8366(7) 0.3971(2) 0.3974(4) 0.0515(17) Uani 1 1 d . U . . .
C3 C 0.9341(9) 0.4029(3) 0.3421(6) 0.057(2) Uani 1 1 d . U . . .
H3 H 0.963260 0.375189 0.310956 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9965(9) 0.4483(3) 0.3274(6) 0.061(2) Uani 1 1 d . U . . .
H4 H 1.067816 0.450722 0.287267 0.073 Uiso 1 1 calc R U . . .
C5 C 0.9569(9) 0.4895(3) 0.3698(6) 0.058(2) Uani 1 1 d . U . . .
H5 H 0.998752 0.520489 0.359178 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8519(9) 0.4844(3) 0.4298(5) 0.052(2) Uani 1 1 d . U . . .
C7 C 0.8029(9) 0.5236(3) 0.4808(6) 0.056(2) Uani 1 1 d . U . . .
C8 C 0.7072(10) 0.5166(3) 0.5395(6) 0.057(2) Uani 1 1 d . U . . .
C9 C 0.6412(9) 0.4694(3) 0.5474(5) 0.052(2) Uani 1 1 d . U . . .
C10 C 0.5313(9) 0.4598(3) 0.6046(6) 0.061(2) Uani 1 1 d . U . . .
H10 H 0.500317 0.484453 0.641795 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4723(10) 0.4138(3) 0.6038(6) 0.065(2) Uani 1 1 d . U . . .
H11 H 0.397519 0.406628 0.640040 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5199(9) 0.3778(3) 0.5513(5) 0.052(2) Uani 1 1 d . U . . .
H12 H 0.476667 0.346387 0.552617 0.063 Uiso 1 1 calc R U . . .
N13 N 0.6228(7) 0.3850(2) 0.4992(4) 0.0520(17) Uani 1 1 d . U . . .
C14 C 0.6847(9) 0.4304(3) 0.4980(5) 0.0497(19) Uani 1 1 d . U . . .
C15 C 0.7940(9) 0.4379(3) 0.4401(5) 0.052(2) Uani 1 1 d . U . . .
O16 O 0.8650(6) 0.5671(2) 0.4648(4) 0.0710(18) Uani 1 1 d . U . . .
H16 H 0.834640 0.588552 0.497348 0.106 Uiso 1 1 calc R U . . .
O17 O 0.6586(6) 0.5510(2) 0.5918(4) 0.0706(18) Uani 1 1 d . U . . .
H17 H 0.696856 0.578046 0.581721 0.106 Uiso 0.747(4) 1 calc R U P . .
N22 N 0.8347(7) 0.2865(2) 0.3558(4) 0.0491(17) Uani 1 1 d . U . . .
C23 C 0.9408(9) 0.2577(3) 0.3767(6) 0.059(2) Uani 1 1 d . U . . .
H23 H 0.982714 0.261531 0.429823 0.071 Uiso 1 1 calc R U . . .
C24 C 0.9931(9) 0.2221(3) 0.3239(6) 0.062(2) Uani 1 1 d . U . . .
H24 H 1.068381 0.201845 0.341779 0.075 Uiso 1 1 calc R U . . .
C25 C 0.9375(10) 0.2161(3) 0.2467(6) 0.063(2) Uani 1 1 d . U . . .
H25 H 0.973110 0.191886 0.210298 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8257(9) 0.2467(3) 0.2220(5) 0.053(2) Uani 1 1 d . U . . .
C27 C 0.7608(9) 0.2453(3) 0.1434(6) 0.057(2) Uani 1 1 d . U . . .
C28 C 0.6633(9) 0.2790(3) 0.1202(6) 0.057(2) Uani 1 1 d . U . . .
C29 C 0.6110(9) 0.3139(3) 0.1774(5) 0.050(2) Uani 1 1 d . U . . .
C30 C 0.5040(9) 0.3471(3) 0.1608(6) 0.056(2) Uani 1 1 d . U . . .
H30 H 0.459778 0.347377 0.107859 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4624(10) 0.3790(3) 0.2198(6) 0.065(3) Uani 1 1 d . U . . .
H31 H 0.392837 0.402974 0.207861 0.078 Uiso 1 1 calc R U . . .
C32 C 0.5236(9) 0.3761(3) 0.2985(6) 0.061(2) Uani 1 1 d . U . . .
H32 H 0.492464 0.398123 0.340073 0.073 Uiso 1 1 calc R U . . .
N33 N 0.6235(7) 0.3441(2) 0.3181(4) 0.0500(17) Uani 1 1 d . U . . .
C34 C 0.6667(8) 0.3134(3) 0.2568(5) 0.0483(19) Uani 1 1 d . U . . .
C35 C 0.7788(8) 0.2808(3) 0.2768(5) 0.0472(19) Uani 1 1 d . U . . .
O36 O 0.8084(6) 0.2093(2) 0.0927(4) 0.0697(18) Uani 1 1 d . U . . .
H36 H 0.765598 0.210752 0.047095 0.105 Uiso 1 1 calc R U . . .
O37 O 0.6079(6) 0.2753(2) 0.0421(4) 0.0713(18) Uani 1 1 d . U . . .
H37 H 0.579264 0.302980 0.026474 0.107 Uiso 1 1 calc R U . . .
N42 N 0.8313(7) 0.3208(2) 0.5369(4) 0.0523(18) Uani 1 1 d . U . . .
C43 C 0.9318(9) 0.3466(3) 0.5730(6) 0.060(2) Uani 1 1 d . U . . .
H43 H 0.970319 0.373466 0.543355 0.072 Uiso 1 1 calc R U . . .
C44 C 0.9839(9) 0.3369(3) 0.6512(6) 0.063(2) Uani 1 1 d . U . . .
H44 H 1.058207 0.356053 0.673566 0.075 Uiso 1 1 calc R U . . .
C45 C 0.9291(9) 0.3002(3) 0.6953(6) 0.060(2) Uani 1 1 d . U . . .
H45 H 0.962945 0.293671 0.749701 0.072 Uiso 1 1 calc R U . . .
C46 C 0.8190(9) 0.2708(3) 0.6602(6) 0.054(2) Uani 1 1 d . U . . .
C47 C 0.7576(10) 0.2306(3) 0.7002(6) 0.059(2) Uani 1 1 d . U . . .
C48 C 0.6586(10) 0.2031(3) 0.6627(6) 0.060(2) Uani 1 1 d . U . . .
C49 C 0.6052(9) 0.2162(3) 0.5806(6) 0.054(2) Uani 1 1 d . U . . .
C50 C 0.4950(10) 0.1918(3) 0.5395(6) 0.064(2) Uani 1 1 d . U . . .
H50 H 0.450389 0.164136 0.563337 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4550(9) 0.2093(3) 0.4648(6) 0.063(2) Uani 1 1 d . U . . .
H51 H 0.383571 0.192674 0.434531 0.076 Uiso 1 1 calc R U . . .
C52 C 0.5153(9) 0.2505(3) 0.4312(6) 0.058(2) Uani 1 1 d . U . . .
H52 H 0.480653 0.262162 0.379513 0.070 Uiso 1 1 calc R U . . .
N53 N 0.6193(7) 0.2749(2) 0.4676(4) 0.0530(18) Uani 1 1 d . U . . .
C54 C 0.6622(8) 0.2565(3) 0.5423(5) 0.050(2) Uani 1 1 d . U . . .
C55 C 0.7763(9) 0.2834(3) 0.5817(5) 0.051(2) Uani 1 1 d . U . . .
O56 O 0.8028(6) 0.2214(2) 0.7770(4) 0.0735(19) Uani 1 1 d . U . . .
H56 H 0.756993 0.197996 0.796857 0.110 Uiso 1 1 calc R U . . .
O57 O 0.6009(7) 0.1652(2) 0.7033(4) 0.0738(19) Uani 1 1 d . U . . .
H57 H 0.587694 0.141747 0.670405 0.111 Uiso 0.253(4) 1 calc R U P . .
Br61 Br 0.71854(14) 0.15709(5) 0.92597(9) 0.0553(5) Uani 0.747(4) 1 d . . P A 1
O61B O 0.606(2) 0.0761(8) 0.6135(15) 0.090(2) Uani 0.747(4) 1 d . U P A 1
Br62 Br 0.6504(9) 0.0653(3) 0.5984(7) 0.090(2) Uani 0.253(4) 1 d . . P A 2
O62B O 0.721(3) 0.1714(10) 0.9635(19) 0.0553(5) Uani 0.253(4) 1 d . U P A 2
O63 O 0.6365(6) 0.3716(2) -0.0341(3) 0.0649(17) Uani 1 1 d . 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 N53 2.043(7) . ?
Ru1 N42 2.043(7) . ?
Ru1 N22 2.043(7) . ?
Ru1 N33 2.046(6) . ?
Ru1 N2 2.051(7) . ?
Ru1 N13 2.055(7) . ?
N2 C3 1.309(11) . ?
N2 C15 1.372(10) . ?
C3 C4 1.395(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(12) . ?
C5 H5 0.9500 . ?
C6 C15 1.392(11) . ?
C6 C7 1.431(12) . ?
C7 C8 1.342(12) . ?
C7 O16 1.349(10) . ?
C8 O17 1.347(10) . ?
C8 C9 1.438(12) . ?
C9 C14 1.394(11) . ?
C9 C10 1.433(12) . ?
C10 C11 1.375(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(12) . ?
C11 H11 0.9500 . ?
C12 N13 1.318(10) . ?
C12 H12 0.9500 . ?
N13 C14 1.371(10) . ?
C14 C15 1.426(12) . ?
O16 H16 0.8400 . ?
O17 H17 0.8400 . ?
N22 C23 1.323(10) . ?
N22 C35 1.386(10) . ?
C23 C24 1.388(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(11) . ?
C25 H25 0.9500 . ?
C26 C35 1.364(11) . ?
C26 C27 1.409(11) . ?
C27 C28 1.358(11) . ?
C27 O36 1.358(10) . ?
C28 O37 1.366(10) . ?
C28 C29 1.422(12) . ?
C29 C34 1.383(11) . ?
C29 C30 1.390(11) . ?
C30 C31 1.353(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(11) . ?
C31 H31 0.9500 . ?
C32 N33 1.329(10) . ?
C32 H32 0.9500 . ?
N33 C34 1.363(10) . ?
C34 C35 1.427(11) . ?
O36 H36 0.8400 . ?
O37 H37 0.8400 . ?
N42 C43 1.321(10) . ?
N42 C55 1.359(10) . ?
C43 C44 1.380(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.337(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.435(11) . ?
C45 H45 0.9500 . ?
C46 C55 1.372(11) . ?
C46 C47 1.403(12) . ?
C47 O56 1.333(10) . ?
C47 C48 1.346(12) . ?
C48 O57 1.344(10) . ?
C48 C49 1.460(12) . ?
C49 C54 1.376(11) . ?
C49 C50 1.407(11) . ?
C50 C51 1.349(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(12) . ?
C51 H51 0.9500 . ?
C52 N53 1.327(10) . ?
C52 H52 0.9500 . ?
N53 C54 1.365(10) . ?
C54 C55 1.456(11) . ?
O56 H56 0.8400 . ?
O57 H57 0.8400 . ?

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
N53 Ru1 N42 79.9(3) . . ?
N53 Ru1 N22 85.6(3) . . ?
N42 Ru1 N22 97.6(3) . . ?
N53 Ru1 N33 97.1(3) . . ?
N42 Ru1 N33 176.2(3) . . ?
N22 Ru1 N33 79.8(3) . . ?
N53 Ru1 N2 175.7(3) . . ?
N42 Ru1 N2 97.0(3) . . ?
N22 Ru1 N2 97.8(3) . . ?
N33 Ru1 N2 86.1(3) . . ?
N53 Ru1 N13 95.8(3) . . ?
N42 Ru1 N13 83.0(3) . . ?
N22 Ru1 N13 178.5(3) . . ?
N33 Ru1 N13 99.6(3) . . ?
N2 Ru1 N13 80.8(3) . . ?
C3 N2 C15 117.7(7) . . ?
C3 N2 Ru1 129.2(6) . . ?
C15 N2 Ru1 113.0(6) . . ?
N2 C3 C4 122.2(9) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 121.2(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C15 C6 C5 117.3(8) . . ?
C15 C6 C7 118.4(8) . . ?
C5 C6 C7 124.3(8) . . ?
C8 C7 O16 124.5(8) . . ?
C8 C7 C6 122.2(8) . . ?
O16 C7 C6 113.3(8) . . ?
C7 C8 O17 126.0(8) . . ?
C7 C8 C9 119.7(9) . . ?
O17 C8 C9 114.2(8) . . ?
C14 C9 C10 117.3(8) . . ?
C14 C9 C8 119.6(9) . . ?
C10 C9 C8 123.0(8) . . ?
C11 C10 C9 117.6(9) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 H10 121.2 . . ?
C10 C11 C12 121.0(10) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N13 C12 C11 122.9(9) . . ?
N13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 N13 C14 118.1(8) . . ?
C12 N13 Ru1 129.3(6) . . ?
C14 N13 Ru1 112.0(6) . . ?
N13 C14 C9 123.0(8) . . ?
N13 C14 C15 117.3(8) . . ?
C9 C14 C15 119.6(8) . . ?
N2 C15 C6 123.6(8) . . ?
N2 C15 C14 116.0(8) . . ?
C6 C15 C14 120.3(8) . . ?
C7 O16 H16 109.5 . . ?
C8 O17 H17 109.5 . . ?
C23 N22 C35 117.1(7) . . ?
C23 N22 Ru1 128.5(6) . . ?
C35 N22 Ru1 114.1(5) . . ?
N22 C23 C24 122.5(9) . . ?
N22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.4(9) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C35 C26 C27 117.4(8) . . ?
C35 C26 C25 118.3(8) . . ?
C27 C26 C25 124.3(9) . . ?
C28 C27 O36 123.6(8) . . ?
C28 C27 C26 121.7(9) . . ?
O36 C27 C26 114.6(8) . . ?
C27 C28 O37 117.6(8) . . ?
C27 C28 C29 121.1(8) . . ?
O37 C28 C29 121.0(8) . . ?
C34 C29 C30 117.4(8) . . ?
C34 C29 C28 117.6(8) . . ?
C30 C29 C28 125.0(8) . . ?
C31 C30 C29 120.2(8) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 118.9(9) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N33 C32 C31 123.0(9) . . ?
N33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 N33 C34 116.9(7) . . ?
C32 N33 Ru1 129.0(6) . . ?
C34 N33 Ru1 114.1(5) . . ?
N33 C34 C29 123.5(8) . . ?
N33 C34 C35 116.7(7) . . ?
C29 C34 C35 119.8(8) . . ?
C26 C35 N22 123.2(8) . . ?
C26 C35 C34 121.9(8) . . ?
N22 C35 C34 114.9(7) . . ?
C27 O36 H36 109.5 . . ?
C28 O37 H37 109.5 . . ?
C43 N42 C55 116.6(8) . . ?
C43 N42 Ru1 128.5(6) . . ?
C55 N42 Ru1 114.4(5) . . ?
N42 C43 C44 123.7(9) . . ?
N42 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
C45 C44 C43 119.5(8) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.7(8) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C55 C46 C47 120.0(8) . . ?
C55 C46 C45 115.8(8) . . ?
C47 C46 C45 124.2(8) . . ?
O56 C47 C48 122.2(9) . . ?
O56 C47 C46 116.3(8) . . ?
C48 C47 C46 121.5(8) . . ?
O57 C48 C47 119.9(8) . . ?
O57 C48 C49 119.3(8) . . ?
C47 C48 C49 120.7(8) . . ?
C54 C49 C50 117.4(8) . . ?
C54 C49 C48 117.9(8) . . ?
C50 C49 C48 124.6(8) . . ?
C51 C50 C49 117.4(9) . . ?
C51 C50 H50 121.3 . . ?
C49 C50 H50 121.3 . . ?
C50 C51 C52 121.6(9) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
N53 C52 C51 123.2(8) . . ?
N53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C52 N53 C54 115.1(7) . . ?
C52 N53 Ru1 130.0(6) . . ?
C54 N53 Ru1 114.9(5) . . ?
N53 C54 C49 125.1(8) . . ?
N53 C54 C55 114.7(8) . . ?
C49 C54 C55 120.2(8) . . ?
N42 C55 C46 124.6(8) . . ?
N42 C55 C54 115.9(7) . . ?
C46 C55 C54 119.5(8) . . ?
C47 O56 H56 109.5 . . ?
C48 O57 H57 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
C15 N2 C3 C4 1.5(12) . . . . ?
Ru1 N2 C3 C4 178.8(6) . . . . ?
N2 C3 C4 C5 -0.9(13) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C4 C5 C6 C15 -1.3(12) . . . . ?
C4 C5 C6 C7 177.8(8) . . . . ?
C15 C6 C7 C8 2.2(12) . . . . ?
C5 C6 C7 C8 -177.0(8) . . . . ?
C15 C6 C7 O16 -179.3(7) . . . . ?
C5 C6 C7 O16 1.5(12) . . . . ?
O16 C7 C8 O17 -0.5(15) . . . . ?
C6 C7 C8 O17 177.9(8) . . . . ?
O16 C7 C8 C9 175.9(7) . . . . ?
C6 C7 C8 C9 -5.8(13) . . . . ?
C7 C8 C9 C14 4.8(12) . . . . ?
O17 C8 C9 C14 -178.5(7) . . . . ?
C7 C8 C9 C10 -175.6(8) . . . . ?
O17 C8 C9 C10 1.2(12) . . . . ?
C14 C9 C10 C11 -3.1(12) . . . . ?
C8 C9 C10 C11 177.2(8) . . . . ?
C9 C10 C11 C12 1.7(13) . . . . ?
C10 C11 C12 N13 -0.2(13) . . . . ?
C11 C12 N13 C14 0.2(12) . . . . ?
C11 C12 N13 Ru1 170.4(6) . . . . ?
C12 N13 C14 C9 -1.9(12) . . . . ?
Ru1 N13 C14 C9 -173.7(6) . . . . ?
C12 N13 C14 C15 -178.8(7) . . . . ?
Ru1 N13 C14 C15 9.5(9) . . . . ?
C10 C9 C14 N13 3.4(12) . . . . ?
C8 C9 C14 N13 -177.0(7) . . . . ?
C10 C9 C14 C15 -179.8(7) . . . . ?
C8 C9 C14 C15 -0.2(12) . . . . ?
C3 N2 C15 C6 -2.2(12) . . . . ?
Ru1 N2 C15 C6 -179.9(6) . . . . ?
C3 N2 C15 C14 178.2(7) . . . . ?
Ru1 N2 C15 C14 0.5(9) . . . . ?
C5 C6 C15 N2 2.1(12) . . . . ?
C7 C6 C15 N2 -177.1(7) . . . . ?
C5 C6 C15 C14 -178.3(7) . . . . ?
C7 C6 C15 C14 2.5(12) . . . . ?
N13 C14 C15 N2 -6.8(11) . . . . ?
C9 C14 C15 N2 176.2(7) . . . . ?
N13 C14 C15 C6 173.5(7) . . . . ?
C9 C14 C15 C6 -3.4(12) . . . . ?
C35 N22 C23 C24 -1.8(12) . . . . ?
Ru1 N22 C23 C24 172.0(6) . . . . ?
N22 C23 C24 C25 1.2(14) . . . . ?
C23 C24 C25 C26 -0.2(14) . . . . ?
C24 C25 C26 C35 -0.1(13) . . . . ?
C24 C25 C26 C27 178.3(9) . . . . ?
C35 C26 C27 C28 5.2(13) . . . . ?
C25 C26 C27 C28 -173.1(9) . . . . ?
C35 C26 C27 O36 -177.6(7) . . . . ?
C25 C26 C27 O36 4.1(13) . . . . ?
O36 C27 C28 O37 1.9(13) . . . . ?
C26 C27 C28 O37 178.8(8) . . . . ?
O36 C27 C28 C29 176.0(8) . . . . ?
C26 C27 C28 C29 -7.0(14) . . . . ?
C27 C28 C29 C34 2.2(13) . . . . ?
O37 C28 C29 C34 176.2(8) . . . . ?
C27 C28 C29 C30 -174.9(8) . . . . ?
O37 C28 C29 C30 -0.9(14) . . . . ?
C34 C29 C30 C31 3.2(13) . . . . ?
C28 C29 C30 C31 -179.7(9) . . . . ?
C29 C30 C31 C32 -3.4(14) . . . . ?
C30 C31 C32 N33 1.5(14) . . . . ?
C31 C32 N33 C34 0.6(13) . . . . ?
C31 C32 N33 Ru1 178.8(7) . . . . ?
C32 N33 C34 C29 -0.9(12) . . . . ?
Ru1 N33 C34 C29 -179.3(6) . . . . ?
C32 N33 C34 C35 176.9(7) . . . . ?
Ru1 N33 C34 C35 -1.6(9) . . . . ?
C30 C29 C34 N33 -1.0(13) . . . . ?
C28 C29 C34 N33 -178.3(8) . . . . ?
C30 C29 C34 C35 -178.7(8) . . . . ?
C28 C29 C34 C35 4.0(12) . . . . ?
C27 C26 C35 N22 -179.2(8) . . . . ?
C25 C26 C35 N22 -0.7(13) . . . . ?
C27 C26 C35 C34 1.2(13) . . . . ?
C25 C26 C35 C34 179.7(8) . . . . ?
C23 N22 C35 C26 1.6(12) . . . . ?
Ru1 N22 C35 C26 -173.1(7) . . . . ?
C23 N22 C35 C34 -178.7(7) . . . . ?
Ru1 N22 C35 C34 6.5(9) . . . . ?
N33 C34 C35 C26 176.4(8) . . . . ?
C29 C34 C35 C26 -5.8(13) . . . . ?
N33 C34 C35 N22 -3.3(11) . . . . ?
C29 C34 C35 N22 174.5(7) . . . . ?
C55 N42 C43 C44 1.5(13) . . . . ?
Ru1 N42 C43 C44 172.4(7) . . . . ?
N42 C43 C44 C45 -1.9(14) . . . . ?
C43 C44 C45 C46 1.4(14) . . . . ?
C44 C45 C46 C55 -0.7(13) . . . . ?
C44 C45 C46 C47 177.9(9) . . . . ?
C55 C46 C47 O56 -178.6(8) . . . . ?
C45 C46 C47 O56 2.8(13) . . . . ?
C55 C46 C47 C48 1.4(14) . . . . ?
C45 C46 C47 C48 -177.2(9) . . . . ?
O56 C47 C48 O57 0.7(14) . . . . ?
C46 C47 C48 O57 -179.2(8) . . . . ?
O56 C47 C48 C49 176.0(8) . . . . ?
C46 C47 C48 C49 -4.0(14) . . . . ?
O57 C48 C49 C54 177.1(8) . . . . ?
C47 C48 C49 C54 1.8(13) . . . . ?
O57 C48 C49 C50 0.2(14) . . . . ?
C47 C48 C49 C50 -175.1(9) . . . . ?
C54 C49 C50 C51 1.1(13) . . . . ?
C48 C49 C50 C51 178.1(9) . . . . ?
C49 C50 C51 C52 -2.7(14) . . . . ?
C50 C51 C52 N53 2.7(15) . . . . ?
C51 C52 N53 C54 -0.9(13) . . . . ?
C51 C52 N53 Ru1 177.7(7) . . . . ?
C52 N53 C54 C49 -0.7(12) . . . . ?
Ru1 N53 C54 C49 -179.5(7) . . . . ?
C52 N53 C54 C55 180.0(7) . . . . ?
Ru1 N53 C54 C55 1.2(9) . . . . ?
C50 C49 C54 N53 0.5(13) . . . . ?
C48 C49 C54 N53 -176.6(8) . . . . ?
C50 C49 C54 C55 179.8(8) . . . . ?
C48 C49 C54 C55 2.7(12) . . . . ?
C43 N42 C55 C46 -0.7(13) . . . . ?
Ru1 N42 C55 C46 -172.9(7) . . . . ?
C43 N42 C55 C54 177.8(7) . . . . ?
Ru1 N42 C55 C54 5.6(9) . . . . ?
C47 C46 C55 N42 -178.3(8) . . . . ?
C45 C46 C55 N42 0.3(13) . . . . ?
C47 C46 C55 C54 3.2(13) . . . . ?
C45 C46 C55 C54 -178.1(7) . . . . ?
N53 C54 C55 N42 -4.5(11) . . . . ?
C49 C54 C55 N42 176.2(8) . . . . ?
N53 C54 C55 C46 174.1(8) . . . . ?
C49 C54 C55 C46 -5.3(13) . . . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.092


