# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_975
_database_code_depnum_ccdc_archive 'CCDC 2099739'
loop_
_audit_author_name
_audit_author_address
'Jun Yoshida'
;Nihon University
Japan
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        D-Ru(acac)(trop)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H17 O6 Ru'
_chemical_formula_weight         442.39

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   28.6206(4)
_cell_length_b                   7.38672(13)
_cell_length_c                   8.17443(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.0315(15)
_cell_angle_gamma                90
_cell_volume                     1727.90(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    7.649
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.613
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10058
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.089
_diffrn_reflns_theta_max         76.246
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3444
_reflns_number_gt                3421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.925
_reflns_Friedel_fraction_full    0.997

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+1.8525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3444
_refine_ls_number_parameters     238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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 0.12862(2) 0.18528(5) 0.52055(3) 0.01966(9) Uani 1 1 d . . . . .
O2 O 0.15839(8) 0.1658(6) 0.3002(3) 0.0230(6) Uani 1 1 d . . . . .
O16 O 0.10195(9) 0.2192(4) 0.7478(3) 0.0230(7) Uani 1 1 d . . . . .
O25 O 0.06605(9) 0.2204(4) 0.3974(3) 0.0232(7) Uani 1 1 d . . . . .
O26 O 0.10774(9) -0.0711(4) 0.4980(3) 0.0248(6) Uani 1 1 d . . . . .
O6 O 0.18780(9) 0.1334(3) 0.6466(3) 0.0218(6) Uani 1 1 d . . . . .
C9 C 0.11521(12) 0.3678(6) 0.8166(5) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.20199(13) 0.1289(5) 0.2838(5) 0.0229(8) Uani 1 1 d . . . . .
C23 C 0.05501(13) -0.2731(5) 0.3838(5) 0.0244(10) Uani 1 1 d . . . . .
H23 H 0.073935 -0.362192 0.436336 0.029 Uiso 1 1 calc R U . . .
C8 C 0.21792(15) 0.1179(6) 0.1103(5) 0.0302(9) Uani 1 1 d . . . . .
H8A H 0.215213 -0.007308 0.071591 0.045 Uiso 1 1 calc R U . . .
H8B H 0.250574 0.156970 0.104915 0.045 Uiso 1 1 calc R U . . .
H8C H 0.198382 0.196727 0.041173 0.045 Uiso 1 1 calc R U . . .
C19 C 0.00468(13) 0.0757(6) 0.2604(5) 0.0250(8) Uani 1 1 d . . . . .
H19 H -0.006810 0.194136 0.238723 0.030 Uiso 1 1 calc R U . . .
C18 C 0.04652(13) 0.0693(6) 0.3535(5) 0.0205(7) Uani 1 1 d . . . . .
C4 C 0.23466(13) 0.1002(6) 0.4109(5) 0.0254(8) Uani 1 1 d . . . . .
H4 H 0.265567 0.072523 0.378621 0.030 Uiso 1 1 calc R U . . .
C15 C 0.13594(12) 0.5025(6) 0.7085(5) 0.0212(7) Uani 1 1 d . . . . .
C13 C 0.14519(14) 0.7711(6) 0.8972(5) 0.0302(9) Uani 1 1 d . . . . .
H13 H 0.153013 0.895961 0.893293 0.036 Uiso 1 1 calc R U . . .
C24 C 0.06956(13) -0.0964(6) 0.4090(4) 0.0212(7) Uani 1 1 d . . . . .
C10 C 0.10999(13) 0.3861(6) 0.9861(5) 0.0257(8) Uani 1 1 d . . . . .
H10 H 0.098593 0.281140 1.039366 0.031 Uiso 1 1 calc R U . . .
C14 C 0.14751(11) 0.6797(9) 0.7492(4) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.158899 0.749955 0.661136 0.030 Uiso 1 1 calc R U . . .
C12 C 0.13313(12) 0.7065(10) 1.0496(5) 0.0308(11) Uani 1 1 d . . . . .
H12 H 0.134873 0.790374 1.137540 0.037 Uiso 1 1 calc R U . . .
C22 C 0.01717(13) -0.3418(6) 0.2939(5) 0.0265(9) Uani 1 1 d . . . . .
H22 H 0.014652 -0.470006 0.291726 0.032 Uiso 1 1 calc R U . . .
C5 C 0.22741(13) 0.1074(5) 0.5778(5) 0.0216(7) Uani 1 1 d . . . . .
C11 C 0.11866(15) 0.5312(7) 1.0881(5) 0.0308(10) Uani 1 1 d . . . . .
H11 H 0.114140 0.508765 1.201153 0.037 Uiso 1 1 calc R U . . .
O17 O 0.14130(10) 0.4508(4) 0.5566(3) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.26814(14) 0.0871(6) 0.6948(5) 0.0281(9) Uani 1 1 d . . . . .
H7A H 0.274768 0.203777 0.747373 0.042 Uiso 1 1 calc R U . . .
H7B H 0.295648 0.047125 0.634909 0.042 Uiso 1 1 calc R U . . .
H7C H 0.260596 -0.002799 0.778423 0.042 Uiso 1 1 calc R U . . .
C20 C -0.02247(13) -0.0633(6) 0.1953(5) 0.0247(8) Uani 1 1 d . . . . .
H20 H -0.048879 -0.024827 0.132397 0.030 Uiso 1 1 calc R U . . .
C21 C -0.01717(14) -0.2493(6) 0.2075(5) 0.0272(9) Uani 1 1 d . . . . .
H21 H -0.039613 -0.321018 0.150091 0.033 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 O26 1.993(3) . ?
Ru1 O6 2.003(2) . ?
Ru1 O2 2.012(2) . ?
Ru1 O17 2.016(3) . ?
Ru1 O16 2.036(3) . ?
Ru1 O25 2.055(2) . ?
O2 C3 1.287(5) . ?
O16 C9 1.288(5) . ?
O25 C18 1.296(5) . ?
O26 C24 1.315(5) . ?
O6 C5 1.289(4) . ?
C9 C10 1.403(5) . ?
C9 C15 1.463(5) . ?
C3 C4 1.401(5) . ?
C3 C8 1.499(5) . ?
C23 C24 1.385(6) . ?
C23 C22 1.393(6) . ?
C23 H23 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 C20 1.388(6) . ?
C19 C18 1.408(5) . ?
C19 H19 0.9500 . ?
C18 C24 1.459(5) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C15 O17 1.311(5) . ?
C15 C14 1.389(8) . ?
C13 C12 1.383(6) . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?
C12 C11 1.397(8) . ?
C12 H12 0.9500 . ?
C22 C21 1.381(6) . ?
C22 H22 0.9500 . ?
C5 C7 1.502(5) . ?
C11 H11 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

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
O26 Ru1 O6 96.60(10) . . ?
O26 Ru1 O2 88.89(15) . . ?
O6 Ru1 O2 94.54(10) . . ?
O26 Ru1 O17 172.30(11) . . ?
O6 Ru1 O17 87.87(11) . . ?
O2 Ru1 O17 97.02(14) . . ?
O26 Ru1 O16 94.84(12) . . ?
O6 Ru1 O16 83.23(10) . . ?
O2 Ru1 O16 175.84(14) . . ?
O17 Ru1 O16 79.43(11) . . ?
O26 Ru1 O25 79.48(11) . . ?
O6 Ru1 O25 175.73(11) . . ?
O2 Ru1 O25 87.12(10) . . ?
O17 Ru1 O25 95.84(11) . . ?
O16 Ru1 O25 95.36(10) . . ?
C3 O2 Ru1 122.4(2) . . ?
C9 O16 Ru1 113.0(2) . . ?
C18 O25 Ru1 113.2(2) . . ?
C24 O26 Ru1 115.5(2) . . ?
C5 O6 Ru1 123.1(2) . . ?
O16 C9 C10 118.6(4) . . ?
O16 C9 C15 115.8(3) . . ?
C10 C9 C15 125.6(4) . . ?
O2 C3 C4 126.2(3) . . ?
O2 C3 C8 115.0(3) . . ?
C4 C3 C8 118.9(3) . . ?
C24 C23 C22 130.6(4) . . ?
C24 C23 H23 114.7 . . ?
C22 C23 H23 114.7 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C20 C19 C18 130.3(4) . . ?
C20 C19 H19 114.8 . . ?
C18 C19 H19 114.8 . . ?
O25 C18 C19 118.6(4) . . ?
O25 C18 C24 116.5(3) . . ?
C19 C18 C24 124.9(4) . . ?
C5 C4 C3 128.0(4) . . ?
C5 C4 H4 116.0 . . ?
C3 C4 H4 116.0 . . ?
O17 C15 C14 118.0(3) . . ?
O17 C15 C9 115.4(4) . . ?
C14 C15 C9 126.4(3) . . ?
C12 C13 C14 129.3(5) . . ?
C12 C13 H13 115.3 . . ?
C14 C13 H13 115.3 . . ?
O26 C24 C23 117.5(3) . . ?
O26 C24 C18 114.8(3) . . ?
C23 C24 C18 127.7(3) . . ?
C11 C10 C9 130.7(4) . . ?
C11 C10 H10 114.7 . . ?
C9 C10 H10 114.7 . . ?
C13 C14 C15 130.7(4) . . ?
C13 C14 H14 114.7 . . ?
C15 C14 H14 114.7 . . ?
C13 C12 C11 127.0(5) . . ?
C13 C12 H12 116.5 . . ?
C11 C12 H12 116.5 . . ?
C21 C22 C23 129.0(4) . . ?
C21 C22 H22 115.5 . . ?
C23 C22 H22 115.5 . . ?
O6 C5 C4 125.7(3) . . ?
O6 C5 C7 114.6(3) . . ?
C4 C5 C7 119.7(3) . . ?
C10 C11 C12 129.4(4) . . ?
C10 C11 H11 115.3 . . ?
C12 C11 H11 115.3 . . ?
C15 O17 Ru1 113.4(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C20 C19 130.3(4) . . ?
C21 C20 H20 114.9 . . ?
C19 C20 H20 114.9 . . ?
C22 C21 C20 127.1(4) . . ?
C22 C21 H21 116.4 . . ?
C20 C21 H21 116.4 . . ?

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 O16 C9 C10 -163.3(3) . . . . ?
Ru1 O16 C9 C15 15.1(4) . . . . ?
Ru1 O2 C3 C4 -1.1(6) . . . . ?
Ru1 O2 C3 C8 179.3(3) . . . . ?
Ru1 O25 C18 C19 -176.6(3) . . . . ?
Ru1 O25 C18 C24 4.9(4) . . . . ?
C20 C19 C18 O25 178.4(4) . . . . ?
C20 C19 C18 C24 -3.2(7) . . . . ?
O2 C3 C4 C5 -0.8(8) . . . . ?
C8 C3 C4 C5 178.8(4) . . . . ?
O16 C9 C15 O17 -4.3(5) . . . . ?
C10 C9 C15 O17 173.9(3) . . . . ?
O16 C9 C15 C14 171.6(3) . . . . ?
C10 C9 C15 C14 -10.2(6) . . . . ?
Ru1 O26 C24 C23 177.0(3) . . . . ?
Ru1 O26 C24 C18 -5.2(4) . . . . ?
C22 C23 C24 O26 -178.6(4) . . . . ?
C22 C23 C24 C18 4.0(7) . . . . ?
O25 C18 C24 O26 0.1(5) . . . . ?
C19 C18 C24 O26 -178.4(4) . . . . ?
O25 C18 C24 C23 177.6(4) . . . . ?
C19 C18 C24 C23 -0.9(6) . . . . ?
O16 C9 C10 C11 -176.0(4) . . . . ?
C15 C9 C10 C11 5.8(7) . . . . ?
C12 C13 C14 C15 4.4(7) . . . . ?
O17 C15 C14 C13 179.5(4) . . . . ?
C9 C15 C14 C13 3.7(6) . . . . ?
C14 C13 C12 C11 -2.4(7) . . . . ?
C24 C23 C22 C21 -1.7(7) . . . . ?
Ru1 O6 C5 C4 -4.1(6) . . . . ?
Ru1 O6 C5 C7 174.8(3) . . . . ?
C3 C4 C5 O6 3.8(7) . . . . ?
C3 C4 C5 C7 -175.1(4) . . . . ?
C9 C10 C11 C12 3.6(7) . . . . ?
C13 C12 C11 C10 -4.7(7) . . . . ?
C14 C15 O17 Ru1 174.9(2) . . . . ?
C9 C15 O17 Ru1 -8.9(4) . . . . ?
C18 C19 C20 C21 2.4(8) . . . . ?
C23 C22 C21 C20 -2.3(7) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_exp_978
_database_code_depnum_ccdc_archive 'CCDC 2099741'
loop_
_audit_author_name
_audit_author_address
'Jun Yoshida'
;Nihon University
Japan
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        L-Ru(acac)(trop)2
_chemical_formula_moiety         'C19 H17 O6 Ru'
_chemical_formula_sum            'C19 H17 O6 Ru'
_chemical_formula_weight         442.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru O6 C17 H19'
_chemical_oxdiff_usercomment     L-Ru(acac)(trop)2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.5743(4)
_cell_length_b                   7.39860(10)
_cell_length_c                   8.17530(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.9110(10)
_cell_angle_gamma                90
_cell_volume                     1728.12(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4640
_cell_measurement_theta_min      5.4220
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    7.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Slow evaporation from the benzene solution.'
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9684
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.409
_diffrn_reflns_theta_min         3.094
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  75.00   0.50    3.82    --   47.45  66.00 -96.00   50
  2  ω     88.00 176.00   0.50   15.29    --  105.24  66.00 -96.00  176
  3  ω    141.00 168.00   0.50   15.29    --  105.24 125.00-150.00   54
  4  ω    135.00 176.00   0.50   15.29    --  105.24  77.00 -60.00   82
  5  ω    126.00 174.00   0.50   15.29    --  105.24  45.00  30.00   96
  6  ω    131.00 175.00   0.50   15.29    --  105.24  45.00   0.00   88
  7  ω    100.00 134.00   0.50   15.29    --  105.24 125.00-150.00   68
  8  ω     99.00 169.00   0.50   15.29    --  105.24  61.00-180.00  140
  9  ω     89.00 168.00   0.50   15.29    --  105.24  61.00 -30.00  158
 10  ω     94.00 126.00   0.50   15.29    --  105.24  45.00   0.00   64
 11  ω     83.00 123.00   0.50   15.29    --  105.24  77.00 -60.00   80
 12  ω     94.00 161.00   0.50   15.29    --  105.24  30.00-180.00  134
 13  ω     44.00  70.00   0.50   15.29    --  105.24 -61.00 -60.00   52
 14  ω     35.00  61.00   0.50   15.29    --  105.24 -61.00 -90.00   52
 15  ω     34.00 103.00   0.50   15.29    --  105.24 -77.00-150.00  138
 16  ω     34.00  67.00   0.50   15.29    --  105.24 -61.00-150.00   66
 17  ω     34.00  59.00   0.50   15.29    --  105.24 -61.00-180.00   50
 18  ω     40.00  65.00   0.50   15.29    --  105.24 -61.00  30.00   50
 19  ω     41.00  68.00   0.50   15.29    --  105.24 -61.00  60.00   54
 20  ω     47.00  76.00   0.50   15.29    --  105.24 -66.00 128.00   58
 21  ω     46.00  80.00   0.50   15.29    --  105.24 -77.00 150.00   68
 22  ω      3.00  65.00   0.50    3.82    --   47.45 -66.00 128.00  124
 23  ω    -25.00  14.00   0.50    3.82    --  -47.45  19.00 -90.00   78
 24  ω    -46.00 -16.00   0.50   15.29    --  -86.25  45.00  30.00   60
 25  ω    -41.00 -16.00   0.50   15.29    --  -86.25  45.00  60.00   50
 26  ω    -61.00  25.00   0.50    3.82    --  -47.45  66.00 -96.00  172
 27  ω    -70.00 -45.00   0.50   15.29    --  -86.25  66.00 -96.00   50
 28  ω   -122.00 -73.00   0.50   15.29    --  -86.25 -45.00  30.00   98
 29  ω   -113.00 -74.00   0.50   15.29    --  -86.25 -45.00   0.00   78
 30  ω   -117.00 -92.00   0.50    3.82    --  -47.45-125.00 -30.00   50
 31  ω   -140.00 -73.00   0.50   15.29    --  -86.25 -45.00  60.00  134
 32  ω   -110.00 -34.00   0.50    3.82    --  -47.45 -66.00 128.00  152
 33  ω   -156.00-131.00   0.50   15.29    --  -86.25 -94.00-120.00   50
 34  ω   -112.00 -87.00   0.50   15.29    --  -86.25 -94.00-120.00   50
 35  ω   -119.00 -90.00   0.50    3.82    --  -47.45-125.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329700000
_diffrn_orient_matrix_UB_12      -0.1531620000
_diffrn_orient_matrix_UB_13      -0.0530461000
_diffrn_orient_matrix_UB_21      0.0119336000
_diffrn_orient_matrix_UB_22      -0.0404731000
_diffrn_orient_matrix_UB_23      0.1807845000
_diffrn_orient_matrix_UB_31      -0.0409636000
_diffrn_orient_matrix_UB_32      -0.1350589000
_diffrn_orient_matrix_UB_33      0.0061373000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                3316
_reflns_number_total             3411
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+1.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0515
_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:
 C009(H009), C00C(H00C), C00G(H00G), C00K(H00K), C00O(H00O), C00Q(H00Q),
 C3(H3), C4(H4), C7(H7), C8(H8), C1(H1)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00D), C00R(H00E,H00F,H00H)
;
_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
Ru01 Ru 0.62851(2) -0.06168(4) 0.52103(3) 0.01881(9) Uani 1 1 d . . . . .
O003 O 0.65839(8) -0.0423(6) 0.3007(3) 0.0223(6) Uani 1 1 d . . . . .
O004 O 0.60751(9) 0.1946(4) 0.4989(3) 0.0237(6) Uani 1 1 d . . . . .
O005 O 0.60170(9) -0.0955(4) 0.7490(3) 0.0223(7) Uani 1 1 d . . . . .
C009 C 0.63309(13) -0.5819(10) 1.0505(5) 0.0302(11) Uani 1 1 d . . . . .
H009 H 0.634718 -0.665769 1.138427 0.036 Uiso 1 1 calc R U . . .
O00A O 0.64134(10) -0.3268(4) 0.5574(3) 0.0222(6) Uani 1 1 d . . . . .
C00B C 0.70208(13) -0.0058(5) 0.2840(5) 0.0216(8) Uani 1 1 d . . . . .
C00C C 0.64752(11) -0.5560(9) 0.7496(4) 0.0236(7) Uani 1 1 d . . . . .
H00C H 0.658995 -0.626332 0.661757 0.028 Uiso 1 1 calc R U . . .
C00D C 0.72727(12) 0.0168(5) 0.5772(5) 0.0204(7) Uani 1 1 d . . . . .
C00G C 0.73459(14) 0.0223(6) 0.4108(5) 0.0254(8) Uani 1 1 d . . . . .
H00G H 0.765640 0.048603 0.378469 0.030 Uiso 1 1 calc R U . . .
C00I C 0.76800(14) 0.0372(6) 0.6944(5) 0.0282(9) Uani 1 1 d . . . . .
H00A H 0.775930 -0.080916 0.741576 0.042 Uiso 1 1 calc R U . . .
H00B H 0.759590 0.120847 0.782103 0.042 Uiso 1 1 calc R U . . .
H00D H 0.795021 0.084821 0.636007 0.042 Uiso 1 1 calc R U . . .
C00J C 0.63581(13) -0.3785(5) 0.7084(5) 0.0199(7) Uani 1 1 d . . . . .
C00K C 0.61875(15) -0.4071(6) 1.0899(6) 0.0289(9) Uani 1 1 d . . . . .
H00K H 0.614387 -0.384385 1.202997 0.035 Uiso 1 1 calc R U . . .
C00O C 0.64516(14) -0.6473(6) 0.8988(5) 0.0273(9) Uani 1 1 d . . . . .
H00O H 0.652967 -0.771998 0.895270 0.033 Uiso 1 1 calc R U . . .
C00P C 0.61524(12) -0.2439(5) 0.8172(5) 0.0226(8) Uani 1 1 d . . . . .
C00Q C 0.61004(14) -0.2623(6) 0.9866(5) 0.0251(8) Uani 1 1 d . . . . .
H00Q H 0.598574 -0.157332 1.039620 0.030 Uiso 1 1 calc R U . . .
C00R C 0.71802(15) 0.0063(6) 0.1105(5) 0.0285(9) Uani 1 1 d . . . . .
H00E H 0.699252 -0.075609 0.041871 0.043 Uiso 1 1 calc R U . . .
H00F H 0.751080 -0.028122 0.105297 0.043 Uiso 1 1 calc R U . . .
H00H H 0.714143 0.130545 0.071039 0.043 Uiso 1 1 calc R U . . .
O1 O 0.56589(9) -0.0963(4) 0.3976(3) 0.0227(7) Uani 1 1 d . . . . .
O2 O 0.68785(9) -0.0093(3) 0.6469(3) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.51723(13) 0.4653(6) 0.2945(5) 0.0255(9) Uani 1 1 d . . . . .
H3 H 0.514642 0.593308 0.292261 0.031 Uiso 1 1 calc R U . . .
C4 C 0.55511(14) 0.3972(5) 0.3845(5) 0.0237(10) Uani 1 1 d . . . . .
H4 H 0.574127 0.485990 0.436773 0.028 Uiso 1 1 calc R U . . .
C5 C 0.56946(13) 0.2194(5) 0.4099(5) 0.0197(7) Uani 1 1 d . . . . .
C6 C 0.54624(13) 0.0542(5) 0.3534(5) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.47745(13) 0.1866(6) 0.1960(5) 0.0242(8) Uani 1 1 d . . . . .
H7 H 0.450914 0.148255 0.133766 0.029 Uiso 1 1 calc R U . . .
C8 C 0.50464(13) 0.0481(5) 0.2607(5) 0.0240(8) Uani 1 1 d . . . . .
H8 H 0.493206 -0.070078 0.238490 0.029 Uiso 1 1 calc R U . . .
C1 C 0.48289(14) 0.3727(6) 0.2079(5) 0.0269(9) Uani 1 1 d . . . . .
H1 H 0.460526 0.444289 0.150057 0.032 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
Ru01 O003 2.011(2) . ?
Ru01 O004 1.996(3) . ?
Ru01 O005 2.042(3) . ?
Ru01 O00A 2.017(3) . ?
Ru01 O1 2.056(3) . ?
Ru01 O2 2.007(3) . ?
O003 C00B 1.287(5) . ?
O004 C5 1.311(5) . ?
O005 C00P 1.288(5) . ?
C009 H009 0.9500 . ?
C009 C00K 1.396(8) . ?
C009 C00O 1.380(7) . ?
O00A C00J 1.304(5) . ?
C00B C00G 1.396(6) . ?
C00B C00R 1.499(6) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.395(7) . ?
C00C C00O 1.396(6) . ?
C00D C00G 1.380(6) . ?
C00D C00I 1.503(5) . ?
C00D O2 1.285(5) . ?
C00G H00G 0.9500 . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00D 0.9800 . ?
C00J C00P 1.465(5) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.384(6) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.402(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00R H00H 0.9800 . ?
O1 C6 1.296(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C3 C1 1.383(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 C6 1.462(5) . ?
C6 C8 1.400(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C7 C1 1.388(6) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?

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
O003 Ru01 O005 175.81(14) . . ?
O003 Ru01 O00A 97.03(14) . . ?
O003 Ru01 O1 87.01(10) . . ?
O004 Ru01 O003 88.99(14) . . ?
O004 Ru01 O005 94.75(12) . . ?
O004 Ru01 O00A 172.30(11) . . ?
O004 Ru01 O1 79.39(11) . . ?
O004 Ru01 O2 96.51(10) . . ?
O005 Ru01 O1 95.53(10) . . ?
O00A Ru01 O005 79.41(11) . . ?
O00A Ru01 O1 96.07(11) . . ?
O2 Ru01 O003 94.49(10) . . ?
O2 Ru01 O005 83.21(10) . . ?
O2 Ru01 O00A 87.84(10) . . ?
O2 Ru01 O1 175.62(11) . . ?
C00B O003 Ru01 122.4(2) . . ?
C5 O004 Ru01 115.4(2) . . ?
C00P O005 Ru01 112.6(2) . . ?
C00K C009 H009 116.2 . . ?
C00O C009 H009 116.2 . . ?
C00O C009 C00K 127.6(5) . . ?
C00J O00A Ru01 113.6(2) . . ?
O003 C00B C00G 126.0(4) . . ?
O003 C00B C00R 115.0(3) . . ?
C00G C00B C00R 119.0(3) . . ?
C00J C00C H00C 114.7 . . ?
C00J C00C C00O 130.7(4) . . ?
C00O C00C H00C 114.7 . . ?
C00G C00D C00I 119.8(4) . . ?
O2 C00D C00G 126.1(3) . . ?
O2 C00D C00I 114.0(4) . . ?
C00B C00G H00G 115.9 . . ?
C00D C00G C00B 128.2(4) . . ?
C00D C00G H00G 115.9 . . ?
C00D C00I H00A 109.5 . . ?
C00D C00I H00B 109.5 . . ?
C00D C00I H00D 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00D 109.5 . . ?
H00B C00I H00D 109.5 . . ?
O00A C00J C00C 118.2(3) . . ?
O00A C00J C00P 115.5(3) . . ?
C00C C00J C00P 126.2(4) . . ?
C009 C00K H00K 115.6 . . ?
C00Q C00K C009 128.8(4) . . ?
C00Q C00K H00K 115.6 . . ?
C009 C00O C00C 129.2(5) . . ?
C009 C00O H00O 115.4 . . ?
C00C C00O H00O 115.4 . . ?
O005 C00P C00J 115.9(4) . . ?
O005 C00P C00Q 118.3(4) . . ?
C00Q C00P C00J 125.7(4) . . ?
C00K C00Q C00P 131.1(4) . . ?
C00K C00Q H00Q 114.5 . . ?
C00P C00Q H00Q 114.5 . . ?
C00B C00R H00E 109.5 . . ?
C00B C00R H00F 109.5 . . ?
C00B C00R H00H 109.5 . . ?
H00E C00R H00F 109.5 . . ?
H00E C00R H00H 109.5 . . ?
H00F C00R H00H 109.5 . . ?
C6 O1 Ru01 113.6(2) . . ?
C00D O2 Ru01 122.7(2) . . ?
C4 C3 H3 115.5 . . ?
C1 C3 H3 115.5 . . ?
C1 C3 C4 129.1(4) . . ?
C3 C4 H4 114.9 . . ?
C5 C4 C3 130.2(4) . . ?
C5 C4 H4 114.9 . . ?
O004 C5 C4 117.1(3) . . ?
O004 C5 C6 115.2(3) . . ?
C4 C5 C6 127.7(4) . . ?
O1 C6 C5 116.0(3) . . ?
O1 C6 C8 118.9(4) . . ?
C8 C6 C5 125.1(4) . . ?
C8 C7 H7 114.9 . . ?
C8 C7 C1 130.2(4) . . ?
C1 C7 H7 114.9 . . ?
C6 C8 H8 114.8 . . ?
C7 C8 C6 130.5(4) . . ?
C7 C8 H8 114.8 . . ?
C3 C1 C7 127.2(4) . . ?
C3 C1 H1 116.4 . . ?
C7 C1 H1 116.4 . . ?

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
Ru01 O003 C00B C00G 1.0(6) . . . . ?
Ru01 O003 C00B C00R -179.0(3) . . . . ?
Ru01 O004 C5 C4 -176.7(3) . . . . ?
Ru01 O004 C5 C6 5.2(4) . . . . ?
Ru01 O005 C00P C00J -15.6(4) . . . . ?
Ru01 O005 C00P C00Q 163.3(3) . . . . ?
Ru01 O00A C00J C00C -174.8(2) . . . . ?
Ru01 O00A C00J C00P 8.3(4) . . . . ?
Ru01 O1 C6 C5 -5.0(4) . . . . ?
Ru01 O1 C6 C8 176.6(3) . . . . ?
O003 C00B C00G C00D 0.2(7) . . . . ?
O004 C5 C6 O1 0.0(5) . . . . ?
O004 C5 C6 C8 178.3(4) . . . . ?
O005 C00P C00Q C00K 175.8(4) . . . . ?
C009 C00K C00Q C00P -4.0(7) . . . . ?
O00A C00J C00P O005 5.1(5) . . . . ?
O00A C00J C00P C00Q -173.7(3) . . . . ?
C00C C00J C00P O005 -171.5(3) . . . . ?
C00C C00J C00P C00Q 9.7(6) . . . . ?
C00G C00D O2 Ru01 3.5(5) . . . . ?
C00I C00D C00G C00B 175.3(4) . . . . ?
C00I C00D O2 Ru01 -174.7(2) . . . . ?
C00J C00C C00O C009 -4.5(7) . . . . ?
C00J C00P C00Q C00K -5.4(7) . . . . ?
C00K C009 C00O C00C 2.2(7) . . . . ?
C00O C009 C00K C00Q 5.1(8) . . . . ?
C00O C00C C00J O00A -179.8(4) . . . . ?
C00O C00C C00J C00P -3.2(6) . . . . ?
C00R C00B C00G C00D -179.8(4) . . . . ?
O1 C6 C8 C7 -178.6(4) . . . . ?
O2 C00D C00G C00B -2.8(7) . . . . ?
C3 C4 C5 O004 178.7(4) . . . . ?
C3 C4 C5 C6 -3.5(7) . . . . ?
C4 C3 C1 C7 2.6(7) . . . . ?
C4 C5 C6 O1 -177.9(4) . . . . ?
C4 C5 C6 C8 0.5(7) . . . . ?
C5 C6 C8 C7 3.1(7) . . . . ?
C8 C7 C1 C3 -2.2(7) . . . . ?
C1 C3 C4 C5 1.4(7) . . . . ?
C1 C7 C8 C6 -1.9(8) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.618
