# 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_sn-xy-100
_database_code_depnum_ccdc_archive 'CCDC 2045650'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SN-XY-100
_chemical_formula_moiety         'C16 H22 N2 O3 Ru, 2(H2 O)'
_chemical_formula_sum            'C16 H26 N2 O5 Ru'
_chemical_formula_weight         427.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H26 N2 O3 RU'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4295(2)
_cell_length_b                   10.48900(10)
_cell_length_c                   15.6396(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.0610(10)
_cell_angle_gamma                90
_cell_volume                     1818.76(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    100.28(16)
_cell_measurement_theta_max      73.8040
_cell_measurement_theta_min      3.9690
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    7.218
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 7 0.0037
7 0 -7 0.0279
-1 0 10 0.0073
2 1 -10 0.0279
-6 -3 6 0.0066
0 7 0 0.1049

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method 'hexane in cdcl3'
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.6124 -0.1762 6.6548 -0.3309 0.3126 0.8904
6.6103 -0.0026 -6.6670 0.3478 -0.3286 -0.8781
-0.5409 -0.0524 10.0028 0.3860 0.8113 0.4390
2.0110 0.8988 -10.0585 -0.3303 -0.6947 -0.6389
-5.8631 -3.2320 5.7566 0.0032 0.0086 1.0000
-0.0236 6.7996 -0.4373 -0.6907 0.5299 -0.4921

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.692
_diffrn_reflns_theta_min         3.987
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.28(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  46.00   1.00    1.00    --  -41.68   0.00-120.00  176
  2  ω     27.00  98.00   1.00    1.00    --   41.68-125.00-180.00   71
  3  ω    -21.00  74.00   1.00    1.00    --   41.68 -77.00-150.00   95
  4  ω     33.00 132.00   1.00    1.40    --  106.01 -45.00 120.00   99
  5  ω    103.00 178.00   1.00    1.40    --  106.01  77.00-180.00   75
  6  ω     23.00 107.00   1.00    1.40    --  106.01 -94.00 120.00   84
  7  ω     33.00 112.00   1.00    1.40    --  106.01-125.00  30.00   79
  8  ω    103.00 178.00   1.00    1.40    --  106.01  77.00-150.00   75
  9  ω     33.00 112.00   1.00    1.40    --  106.01-125.00  60.00   79
 10  ω     80.00 178.00   1.00    1.40    --  106.01  45.00 -30.00   98
 11  ω   -115.00 -14.00   1.00    1.00    --  -41.68 -57.00 150.00  101
 12  ω    -33.00  66.00   1.00    1.00    --   41.68 -38.00 -60.00   99
 13  ω     14.00 115.00   1.00    1.00    --   41.68  57.00  90.00  101
 14  ω     80.00 178.00   1.00    1.40    --  106.01  45.00 150.00   98
 15  ω     77.00 178.00   1.00    1.40    --  106.01  61.00 -90.00  101
 16  ω     77.00 167.00   1.00    1.40    --  106.01  61.00  30.00   90
 17  ω     80.00 178.00   1.00    1.40    --  106.01  45.00  90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0962237000
_diffrn_orient_matrix_UB_12      -0.0984592000
_diffrn_orient_matrix_UB_13      0.0432764000
_diffrn_orient_matrix_UB_21      0.0344472000
_diffrn_orient_matrix_UB_22      0.0834109000
_diffrn_orient_matrix_UB_23      0.0834115000
_diffrn_orient_matrix_UB_31      -0.0941015000
_diffrn_orient_matrix_UB_32      -0.0702334000
_diffrn_orient_matrix_UB_33      0.0384325000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3188
_reflns_number_total             3629
_reflns_odcompleteness_completeness 100.00
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.7171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0605
_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, All C(H,H,H,H,H,H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.01
 O4-H4A = O4-H4B
 0.84 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C6(H6), C9(H9), C1(H1), C2(H2)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24549(2) 0.50948(2) 0.26148(2) 0.01144(6) Uani 1 1 d . . . . .
O1 O 0.41348(14) 0.41987(15) 0.30000(10) 0.0156(3) Uani 1 1 d . . . . .
O2 O 0.24779(14) 0.31341(14) 0.29315(10) 0.0152(3) Uani 1 1 d . . . . .
O3 O 0.42771(15) 0.21406(15) 0.34174(11) 0.0196(4) Uani 1 1 d . . . . .
O5 O 0.17048(17) 0.06817(17) 0.21883(13) 0.0248(4) Uani 1 1 d D . . . .
O4 O 0.40405(17) -0.03642(17) 0.28617(12) 0.0228(4) Uani 1 1 d D . . . .
N2 N 0.19421(19) 0.50128(18) 0.44533(13) 0.0168(4) Uani 1 1 d . . . . .
N1 N 0.35735(19) 0.60468(18) 0.45036(12) 0.0180(4) Uani 1 1 d . . . . .
C4 C 0.2674(2) 0.5404(2) 0.39482(15) 0.0148(5) Uani 1 1 d . . . . .
C8 C 0.2415(2) 0.7081(2) 0.21865(15) 0.0168(5) Uani 1 1 d . . . . .
H8 H 0.284156 0.780710 0.246294 0.020 Uiso 1 1 calc R U . . .
C11 C 0.1159(2) 0.4961(2) 0.13160(14) 0.0152(5) Uani 1 1 d . . . . .
H11 H 0.072299 0.424760 0.102694 0.018 Uiso 1 1 calc R U . . .
C7 C 0.1269(2) 0.6777(2) 0.23359(15) 0.0164(5) Uani 1 1 d . . . . .
C5 C 0.3666(2) 0.3093(2) 0.31326(14) 0.0148(5) Uani 1 1 d . . . . .
C6 C 0.0645(2) 0.5703(2) 0.18991(14) 0.0155(5) Uani 1 1 d . . . . .
H6 H -0.011719 0.547426 0.199446 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2923(2) 0.6313(2) 0.16317(15) 0.0173(5) Uani 1 1 d . . . . .
H9 H 0.371145 0.650372 0.157062 0.021 Uiso 1 1 calc R U . . .
C1 C 0.2379(2) 0.5406(3) 0.53183(16) 0.0235(6) Uani 1 1 d . . . . .
H1 H 0.202406 0.524690 0.579775 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2287(2) 0.5251(2) 0.11557(14) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.3398(2) 0.6055(2) 0.53482(16) 0.0244(6) Uani 1 1 d . . . . .
H2 H 0.390264 0.644596 0.585270 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0763(2) 0.7540(2) 0.29728(16) 0.0206(5) Uani 1 1 d . . . . .
H12A H 0.026798 0.698774 0.324823 0.031 Uiso 1 1 calc R U . . .
H12B H 0.026560 0.823442 0.265790 0.031 Uiso 1 1 calc R U . . .
H12C H 0.142626 0.789739 0.342874 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0828(2) 0.4288(2) 0.41393(16) 0.0212(5) Uani 1 1 d . . . . .
H16A H 0.020841 0.484166 0.378048 0.032 Uiso 1 1 calc R U . . .
H16B H 0.054965 0.396933 0.464498 0.032 Uiso 1 1 calc R U . . .
H16C H 0.097857 0.356709 0.378208 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4593(2) 0.6670(2) 0.42635(17) 0.0240(5) Uani 1 1 d . . . . .
H3A H 0.486025 0.614999 0.382603 0.036 Uiso 1 1 calc R U . . .
H3B H 0.525774 0.676511 0.478962 0.036 Uiso 1 1 calc R U . . .
H3C H 0.434438 0.751266 0.401389 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2888(2) 0.4465(2) 0.05715(16) 0.0229(5) Uani 1 1 d . . . . .
H13 H 0.375001 0.434024 0.089293 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2336(3) 0.3166(3) 0.0350(2) 0.0399(8) Uani 1 1 d . . . . .
H14A H 0.239896 0.267945 0.089442 0.060 Uiso 1 1 calc R U . . .
H14B H 0.276531 0.271435 -0.003001 0.060 Uiso 1 1 calc R U . . .
H14C H 0.148487 0.325898 0.004213 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2873(5) 0.5198(3) -0.0264(3) 0.0674(14) Uani 1 1 d . . . . .
H15A H 0.203708 0.531726 -0.060057 0.101 Uiso 1 1 calc R U . . .
H15B H 0.331815 0.471957 -0.062132 0.101 Uiso 1 1 calc R U . . .
H15C H 0.325343 0.603187 -0.011288 0.101 Uiso 1 1 calc R U . . .
H5A H 0.235(2) 0.029(4) 0.238(3) 0.101 Uiso 1 1 d D U . . .
H5B H 0.187(5) 0.142(2) 0.239(3) 0.101 Uiso 1 1 d D U . . .
H4A H 0.419(5) 0.0391(19) 0.303(3) 0.101 Uiso 1 1 d D U . . .
H4B H 0.459(3) -0.054(5) 0.261(3) 0.101 Uiso 1 1 d 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 O1 2.0906(16) . ?
Ru1 O2 2.1140(15) . ?
Ru1 C4 2.065(2) . ?
Ru1 C8 2.185(2) . ?
Ru1 C11 2.209(2) . ?
Ru1 C7 2.203(2) . ?
Ru1 C6 2.193(2) . ?
Ru1 C9 2.164(2) . ?
Ru1 C10 2.249(2) . ?
O1 C5 1.315(3) . ?
O2 C5 1.318(3) . ?
O3 C5 1.238(3) . ?
O5 H5A 0.835(10) . ?
O5 H5B 0.842(10) . ?
O4 H4A 0.841(10) . ?
O4 H4B 0.837(10) . ?
N2 C4 1.346(3) . ?
N2 C1 1.386(3) . ?
N2 C16 1.462(3) . ?
N1 C4 1.354(3) . ?
N1 C2 1.384(3) . ?
N1 C3 1.463(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.422(3) . ?
C8 C9 1.408(3) . ?
C11 H11 0.9500 . ?
C11 C6 1.429(3) . ?
C11 C10 1.406(3) . ?
C7 C6 1.417(3) . ?
C7 C12 1.499(3) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.435(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.339(4) . ?
C10 C13 1.514(3) . ?
C2 H2 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.506(4) . ?
C13 C15 1.513(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
O1 Ru1 O2 62.41(6) . . ?
O1 Ru1 C8 117.78(8) . . ?
O1 Ru1 C11 126.89(8) . . ?
O1 Ru1 C7 153.51(8) . . ?
O1 Ru1 C6 164.52(7) . . ?
O1 Ru1 C9 95.85(8) . . ?
O1 Ru1 C10 99.86(8) . . ?
O2 Ru1 C8 175.80(7) . . ?
O2 Ru1 C11 96.95(7) . . ?
O2 Ru1 C7 142.88(8) . . ?
O2 Ru1 C6 111.03(7) . . ?
O2 Ru1 C9 138.57(8) . . ?
O2 Ru1 C10 107.57(7) . . ?
C4 Ru1 O1 84.38(8) . . ?
C4 Ru1 O2 85.67(7) . . ?
C4 Ru1 C8 98.53(9) . . ?
C4 Ru1 C11 145.94(9) . . ?
C4 Ru1 C7 89.54(9) . . ?
C4 Ru1 C6 109.73(9) . . ?
C4 Ru1 C9 129.40(9) . . ?
C4 Ru1 C10 166.62(9) . . ?
C8 Ru1 C11 79.60(8) . . ?
C8 Ru1 C7 37.82(9) . . ?
C8 Ru1 C6 67.65(9) . . ?
C8 Ru1 C10 68.23(8) . . ?
C11 Ru1 C10 36.75(9) . . ?
C7 Ru1 C11 68.03(8) . . ?
C7 Ru1 C10 81.02(9) . . ?
C6 Ru1 C11 37.87(8) . . ?
C6 Ru1 C7 37.59(8) . . ?
C6 Ru1 C10 67.89(9) . . ?
C9 Ru1 C8 37.78(9) . . ?
C9 Ru1 C11 67.08(9) . . ?
C9 Ru1 C7 68.47(9) . . ?
C9 Ru1 C6 80.28(9) . . ?
C9 Ru1 C10 37.90(8) . . ?
C5 O1 Ru1 93.50(13) . . ?
C5 O2 Ru1 92.36(12) . . ?
H5A O5 H5B 103(4) . . ?
H4A O4 H4B 104(4) . . ?
C4 N2 C1 110.7(2) . . ?
C4 N2 C16 125.2(2) . . ?
C1 N2 C16 124.1(2) . . ?
C4 N1 C2 110.6(2) . . ?
C4 N1 C3 125.9(2) . . ?
C2 N1 C3 123.5(2) . . ?
N2 C4 Ru1 127.21(17) . . ?
N2 C4 N1 105.0(2) . . ?
N1 C4 Ru1 127.80(18) . . ?
Ru1 C8 H8 130.9 . . ?
C7 C8 Ru1 71.78(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 Ru1 70.29(12) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
Ru1 C11 H11 130.1 . . ?
C6 C11 Ru1 70.49(12) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 Ru1 73.19(13) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C6 122.2(2) . . ?
C8 C7 Ru1 70.41(13) . . ?
C8 C7 C12 120.6(2) . . ?
C6 C7 Ru1 70.83(13) . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 C12 121.0(2) . . ?
C12 C7 Ru1 127.89(16) . . ?
O1 C5 O2 111.67(19) . . ?
O3 C5 O1 123.5(2) . . ?
O3 C5 O2 124.8(2) . . ?
Ru1 C6 H6 129.3 . . ?
C11 C6 Ru1 71.64(13) . . ?
C11 C6 H6 119.8 . . ?
C7 C6 Ru1 71.58(13) . . ?
C7 C6 C11 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
Ru1 C9 H9 126.9 . . ?
C8 C9 Ru1 71.93(13) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(2) . . ?
C10 C9 Ru1 74.26(13) . . ?
C10 C9 H9 119.0 . . ?
N2 C1 H1 126.6 . . ?
C2 C1 N2 106.8(2) . . ?
C2 C1 H1 126.6 . . ?
C11 C10 Ru1 70.07(13) . . ?
C11 C10 C9 116.5(2) . . ?
C11 C10 C13 124.0(2) . . ?
C9 C10 Ru1 67.84(13) . . ?
C9 C10 C13 119.3(2) . . ?
C13 C10 Ru1 129.29(16) . . ?
N1 C2 H2 126.6 . . ?
C1 C2 N1 106.9(2) . . ?
C1 C2 H2 126.6 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C13 H13 107.7 . . ?
C14 C13 C10 113.9(2) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 110.2(3) . . ?
C15 C13 C10 109.4(2) . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C5 O2 2.37(18) . . . . ?
Ru1 O1 C5 O3 -177.2(2) . . . . ?
Ru1 O2 C5 O1 -2.34(18) . . . . ?
Ru1 O2 C5 O3 177.2(2) . . . . ?
Ru1 C8 C7 C6 -54.00(18) . . . . ?
Ru1 C8 C7 C12 123.2(2) . . . . ?
Ru1 C8 C9 C10 57.26(19) . . . . ?
Ru1 C11 C6 C7 54.57(18) . . . . ?
Ru1 C11 C10 C9 -50.98(18) . . . . ?
Ru1 C11 C10 C13 124.6(2) . . . . ?
Ru1 C7 C6 C11 -54.60(18) . . . . ?
Ru1 C9 C10 C11 52.05(18) . . . . ?
Ru1 C9 C10 C13 -123.7(2) . . . . ?
Ru1 C10 C13 C14 76.8(3) . . . . ?
Ru1 C10 C13 C15 -159.4(3) . . . . ?
N2 C1 C2 N1 -0.2(3) . . . . ?
C4 N2 C1 C2 0.1(3) . . . . ?
C4 N1 C2 C1 0.2(3) . . . . ?
C8 C7 C6 Ru1 53.79(18) . . . . ?
C8 C7 C6 C11 -0.8(3) . . . . ?
C8 C9 C10 Ru1 -56.18(19) . . . . ?
C8 C9 C10 C11 -4.1(3) . . . . ?
C8 C9 C10 C13 -179.9(2) . . . . ?
C11 C10 C13 C14 -14.4(4) . . . . ?
C11 C10 C13 C15 109.4(3) . . . . ?
C7 C8 C9 Ru1 -53.39(19) . . . . ?
C7 C8 C9 C10 3.9(3) . . . . ?
C6 C11 C10 Ru1 52.96(19) . . . . ?
C6 C11 C10 C9 2.0(3) . . . . ?
C6 C11 C10 C13 177.6(2) . . . . ?
C9 C8 C7 Ru1 52.71(19) . . . . ?
C9 C8 C7 C6 -1.3(3) . . . . ?
C9 C8 C7 C12 175.9(2) . . . . ?
C9 C10 C13 C14 161.0(2) . . . . ?
C9 C10 C13 C15 -75.1(3) . . . . ?
C1 N2 C4 Ru1 -179.64(16) . . . . ?
C1 N2 C4 N1 0.0(2) . . . . ?
C10 C11 C6 Ru1 -54.16(19) . . . . ?
C10 C11 C6 C7 0.4(3) . . . . ?
C2 N1 C4 Ru1 179.51(16) . . . . ?
C2 N1 C4 N2 -0.1(2) . . . . ?
C12 C7 C6 Ru1 -123.3(2) . . . . ?
C12 C7 C6 C11 -177.9(2) . . . . ?
C16 N2 C4 Ru1 -0.5(3) . . . . ?
C16 N2 C4 N1 179.2(2) . . . . ?
C16 N2 C1 C2 -179.0(2) . . . . ?
C3 N1 C4 Ru1 0.2(3) . . . . ?
C3 N1 C4 N2 -179.4(2) . . . . ?
C3 N1 C2 C1 179.5(2) . . . . ?

_olex2_date_sample_data_collection 2020-10-02
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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 2.576
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_xm-sg-192
_database_code_depnum_ccdc_archive 'CCDC 2045651'
loop_
_audit_author_name
_audit_author_address
'Min Peng'
;Ghent University
Belgium
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        XM_SG_192
_chemical_formula_moiety         'C38 H50 N2 O3 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H54 Cl4 N2 O3 Ru'
_chemical_formula_weight         853.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8188(2)
_cell_length_b                   12.79860(10)
_cell_length_c                   22.2382(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.6790(10)
_cell_angle_gamma                90
_cell_volume                     4114.85(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13544
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6970
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.547
_exptl_absorpt_coefficient_mu    5.769
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1776
_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Pentane diffusion in DCM'
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.890
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7109
_reflns_number_total             8213
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.023
_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)+(0.0399P)²+2.8043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C21(H21), C24(H24), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.79647(2) 0.48340(2) 0.24137(2) 0.01898(6) Uani 1 1 d . . . . .
O1 O 0.68168(12) 0.57227(13) 0.20150(8) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.63235(14) 0.69837(16) 0.25742(10) 0.0368(4) Uani 1 1 d . . . . .
O3 O 0.74930(12) 0.58872(13) 0.29865(8) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.62539(13) 0.33432(15) 0.23009(9) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.68624(14) 0.36762(15) 0.32478(9) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.8844(3) 0.3704(5) 0.06434(17) 0.0762(15) Uani 1 1 d . . . . .
H1A H 0.924228 0.429062 0.058605 0.114 Uiso 1 1 calc GR . . . .
H1B H 0.854743 0.341419 0.024073 0.114 Uiso 1 1 calc GR . . . .
H1C H 0.921873 0.316237 0.089245 0.114 Uiso 1 1 calc GR . . . .
C2 C 0.8097(2) 0.4090(3) 0.09754(14) 0.0433(7) Uani 1 1 d . . . . .
H2 H 0.767784 0.348835 0.100431 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7517(2) 0.4948(3) 0.06082(15) 0.0522(9) Uani 1 1 d . . . . .
H3A H 0.709573 0.523766 0.084871 0.078 Uiso 1 1 calc GR . . . .
H3B H 0.715762 0.465841 0.022128 0.078 Uiso 1 1 calc GR . . . .
H3C H 0.792410 0.550197 0.051743 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.85618(18) 0.4404(2) 0.16199(12) 0.0271(5) Uani 1 1 d . . . . .
C5 C 0.88019(18) 0.3649(2) 0.20905(13) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.866167 0.293544 0.199659 0.035 Uiso 1 1 calc R . . . .
C6 C 0.92495(17) 0.3932(2) 0.27032(13) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.943201 0.340598 0.300680 0.034 Uiso 1 1 calc R . . . .
C7 C 0.94211(17) 0.4990(2) 0.28586(12) 0.0283(5) Uani 1 1 d . . . . .
C8 C 0.92254(17) 0.5756(2) 0.23826(12) 0.0274(5) Uani 1 1 d . . . . .
H8 H 0.938157 0.646657 0.247442 0.033 Uiso 1 1 calc R . . . .
C9 C 0.88032(17) 0.5463(2) 0.17796(12) 0.0265(5) Uani 1 1 d . . . . .
H9 H 0.867407 0.598353 0.146828 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9796(2) 0.5316(3) 0.35169(13) 0.0432(8) Uani 1 1 d . . . . .
H10A H 0.960147 0.603362 0.357590 0.065 Uiso 1 1 calc GR . . . .
H10B H 1.047277 0.527978 0.360965 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.955672 0.484651 0.379351 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.68387(17) 0.6239(2) 0.25300(12) 0.0255(5) Uani 1 1 d . . . . .
C12 C 0.69978(16) 0.38192(18) 0.26660(11) 0.0195(4) Uani 1 1 d . . . . .
C13 C 0.56518(17) 0.29464(19) 0.26442(11) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.508370 0.259415 0.249069 0.027 Uiso 1 1 calc R . . . .
C14 C 0.60346(16) 0.31610(18) 0.32353(11) 0.0218(5) Uani 1 1 d . . . . .
H14 H 0.578492 0.299158 0.358172 0.026 Uiso 1 1 calc R . . . .
C15 C 0.60990(17) 0.31489(19) 0.16441(11) 0.0218(5) Uani 1 1 d . . . . .
C16 C 0.55002(17) 0.37999(19) 0.12376(11) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.53441(18) 0.3565(2) 0.06088(11) 0.0261(5) Uani 1 1 d . . . . .
H17 H 0.495085 0.400215 0.031941 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5754(2) 0.2705(2) 0.04024(12) 0.0306(6) Uani 1 1 d . . . . .
H18 H 0.565155 0.256674 -0.002697 0.037 Uiso 1 1 calc R . . . .
C19 C 0.63139(19) 0.2043(2) 0.08183(12) 0.0279(5) Uani 1 1 d . . . . .
H19 H 0.658054 0.144719 0.067104 0.033 Uiso 1 1 calc R . . . .
C20 C 0.64903(18) 0.22420(19) 0.14495(12) 0.0253(5) Uani 1 1 d . . . . .
C21 C 0.49583(17) 0.46743(19) 0.14577(11) 0.0244(5) Uani 1 1 d . . . . .
H21 H 0.527483 0.485792 0.188967 0.029 Uiso 1 1 calc R . . . .
C22 C 0.39840(18) 0.4270(2) 0.14647(13) 0.0287(5) Uani 1 1 d . . . . .
H22A H 0.366142 0.408737 0.104452 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.363710 0.481524 0.162589 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.403226 0.364981 0.172831 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.48979(19) 0.5660(2) 0.10639(13) 0.0295(5) Uani 1 1 d . . . . .
H23A H 0.551999 0.586494 0.102554 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.462169 0.622590 0.125975 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.451339 0.552121 0.065363 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.7033(2) 0.1460(2) 0.19012(13) 0.0308(6) Uani 1 1 d . . . . .
H24 H 0.731836 0.184434 0.228767 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6380(2) 0.0629(2) 0.20648(14) 0.0380(7) Uani 1 1 d . . . . .
H25A H 0.591176 0.096719 0.224797 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.673621 0.013295 0.236039 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.607630 0.025479 0.169038 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.7812(2) 0.0926(2) 0.16652(15) 0.0401(7) Uani 1 1 d . . . . .
H26A H 0.754624 0.045728 0.132388 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.819802 0.052227 0.199965 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.819199 0.145710 0.152087 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.75031(17) 0.3933(2) 0.38220(11) 0.0234(5) Uani 1 1 d . . . . .
C28 C 0.72933(18) 0.4768(2) 0.41714(11) 0.0256(5) Uani 1 1 d . . . . .
C29 C 0.7931(2) 0.4995(2) 0.47192(13) 0.0357(6) Uani 1 1 d . . . . .
H29 H 0.781828 0.556522 0.496622 0.043 Uiso 1 1 calc R . . . .
C30 C 0.8720(2) 0.4404(3) 0.49064(13) 0.0406(7) Uani 1 1 d . . . . .
H30 H 0.915789 0.459147 0.526993 0.049 Uiso 1 1 calc R . . . .
C31 C 0.8881(2) 0.3541(2) 0.45716(13) 0.0352(6) Uani 1 1 d . . . . .
H31 H 0.941575 0.312540 0.471798 0.042 Uiso 1 1 calc R . . . .
C32 C 0.82698(17) 0.3269(2) 0.40203(11) 0.0255(5) Uani 1 1 d . . . . .
C33 C 0.84098(18) 0.2271(2) 0.36781(12) 0.0276(5) Uani 1 1 d . . . . .
H33 H 0.827606 0.243741 0.322782 0.033 Uiso 1 1 calc R . . . .
C34 C 0.9396(2) 0.1829(2) 0.38546(14) 0.0368(6) Uani 1 1 d . . . . .
H34A H 0.983983 0.237499 0.381000 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.945416 0.124092 0.358328 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.952259 0.158772 0.428326 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.7739(2) 0.1407(2) 0.37757(14) 0.0342(6) Uani 1 1 d . . . . .
H35A H 0.783666 0.124712 0.421631 0.051 Uiso 1 1 calc GR . . . .
H35B H 0.785025 0.077769 0.355136 0.051 Uiso 1 1 calc GR . . . .
H35C H 0.710079 0.164309 0.362178 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.63808(19) 0.5355(2) 0.40150(12) 0.0265(5) Uani 1 1 d . . . . .
H36 H 0.607906 0.520445 0.357562 0.032 Uiso 1 1 calc R . . . .
C37 C 0.5746(2) 0.4945(2) 0.44252(13) 0.0303(6) Uani 1 1 d . . . . .
H37A H 0.602914 0.508878 0.485839 0.045 Uiso 1 1 calc GR . . . .
H37B H 0.566068 0.418989 0.436535 0.045 Uiso 1 1 calc GR . . . .
H37C H 0.514454 0.529530 0.431307 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.6477(2) 0.6539(2) 0.40936(14) 0.0369(6) Uani 1 1 d . . . . .
H38A H 0.586578 0.686537 0.396986 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.688182 0.680696 0.383488 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.674413 0.670412 0.452633 0.055 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.62723(6) 0.82594(7) 0.08605(4) 0.0498(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82768(5) 0.81432(6) 0.12321(4) 0.0484(2) Uani 1 1 d . . . . .
C40 C 0.7214(2) 0.7921(2) 0.14551(13) 0.0340(6) Uani 1 1 d . . . . .
H40A H 0.716747 0.717420 0.156090 0.041 Uiso 1 1 calc R . . . .
H40B H 0.719627 0.834047 0.182634 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.88881(6) 0.86435(7) 0.30433(4) 0.0517(2) Uani 1 1 d . . . . .
Cl4 Cl 0.86491(8) 0.83834(13) 0.43023(5) 0.0896(4) Uani 1 1 d . . . . .
C39 C 0.8215(2) 0.8091(3) 0.35310(16) 0.0432(7) Uani 1 1 d . . . . .
H39A H 0.757326 0.835527 0.340659 0.052 Uiso 1 1 calc R . . . .
H39B H 0.819650 0.732253 0.347765 0.052 Uiso 1 1 calc R . . . .


_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 O1 2.0764(17) . ?
Ru1 O3 2.0783(17) . ?
Ru1 C4 2.211(2) . ?
Ru1 C5 2.179(2) . ?
Ru1 C6 2.198(2) . ?
Ru1 C7 2.177(2) . ?
Ru1 C8 2.223(2) . ?
Ru1 C9 2.225(2) . ?
Ru1 C11 2.505(3) . ?
Ru1 C12 2.099(2) . ?
O1 C11 1.316(3) . ?
O2 C11 1.239(3) . ?
O3 C11 1.320(3) . ?
N1 C12 1.361(3) . ?
N1 C13 1.391(3) . ?
N1 C15 1.449(3) . ?
N2 C12 1.364(3) . ?
N2 C14 1.388(3) . ?
N2 C27 1.452(3) . ?
C1 C2 1.541(5) . ?
C2 C3 1.517(5) . ?
C2 C4 1.502(4) . ?
C4 C5 1.411(4) . ?
C4 C9 1.426(4) . ?
C5 C6 1.425(4) . ?
C6 C7 1.406(4) . ?
C7 C8 1.425(4) . ?
C7 C10 1.506(4) . ?
C8 C9 1.401(4) . ?
C13 C14 1.341(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.407(3) . ?
C16 C17 1.399(3) . ?
C16 C21 1.520(3) . ?
C17 C18 1.383(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.394(4) . ?
C20 C24 1.518(4) . ?
C21 C22 1.537(4) . ?
C21 C23 1.527(3) . ?
C24 C25 1.535(4) . ?
C24 C26 1.530(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.409(4) . ?
C28 C29 1.398(4) . ?
C28 C36 1.519(4) . ?
C29 C30 1.378(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.399(4) . ?
C32 C33 1.525(4) . ?
C33 C34 1.536(4) . ?
C33 C35 1.535(4) . ?
C36 C37 1.539(3) . ?
C36 C38 1.529(4) . ?
Cl1 C40 1.753(3) . ?
Cl2 C40 1.776(3) . ?
Cl3 C39 1.774(3) . ?
Cl4 C39 1.735(3) . ?

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
O1 Ru1 O3 63.39(7) . . ?
O1 Ru1 C4 103.27(9) . . ?
O1 Ru1 C5 135.47(9) . . ?
O1 Ru1 C6 171.21(8) . . ?
O1 Ru1 C7 141.39(9) . . ?
O1 Ru1 C8 108.14(9) . . ?
O1 Ru1 C9 92.89(8) . . ?
O1 Ru1 C11 31.67(8) . . ?
O1 Ru1 C12 84.82(8) . . ?
O3 Ru1 C4 153.94(9) . . ?
O3 Ru1 C5 161.11(9) . . ?
O3 Ru1 C6 123.18(9) . . ?
O3 Ru1 C7 95.47(9) . . ?
O3 Ru1 C8 94.18(8) . . ?
O3 Ru1 C9 117.63(9) . . ?
O3 Ru1 C11 31.76(8) . . ?
O3 Ru1 C12 84.05(8) . . ?
C4 Ru1 C8 67.73(10) . . ?
C4 Ru1 C9 37.52(10) . . ?
C4 Ru1 C11 130.82(9) . . ?
C5 Ru1 C4 37.49(10) . . ?
C5 Ru1 C6 38.00(10) . . ?
C5 Ru1 C8 79.38(10) . . ?
C5 Ru1 C9 66.72(10) . . ?
C5 Ru1 C11 166.95(10) . . ?
C6 Ru1 C4 68.31(10) . . ?
C6 Ru1 C8 66.93(10) . . ?
C6 Ru1 C9 78.88(10) . . ?
C6 Ru1 C11 154.21(10) . . ?
C7 Ru1 C4 81.67(10) . . ?
C7 Ru1 C5 68.54(10) . . ?
C7 Ru1 C6 37.50(11) . . ?
C7 Ru1 C8 37.77(10) . . ?
C7 Ru1 C9 67.60(10) . . ?
C7 Ru1 C11 120.25(10) . . ?
C8 Ru1 C9 36.71(10) . . ?
C8 Ru1 C11 101.87(9) . . ?
C9 Ru1 C11 106.46(9) . . ?
C12 Ru1 C4 118.39(9) . . ?
C12 Ru1 C5 97.42(9) . . ?
C12 Ru1 C6 101.24(9) . . ?
C12 Ru1 C7 127.01(10) . . ?
C12 Ru1 C8 164.57(10) . . ?
C12 Ru1 C9 154.43(10) . . ?
C12 Ru1 C11 84.68(8) . . ?
C11 O1 Ru1 92.41(14) . . ?
C11 O3 Ru1 92.23(14) . . ?
C12 N1 C13 111.65(19) . . ?
C12 N1 C15 127.3(2) . . ?
C13 N1 C15 120.77(19) . . ?
C12 N2 C14 111.0(2) . . ?
C12 N2 C27 126.9(2) . . ?
C14 N2 C27 121.99(19) . . ?
C3 C2 C1 110.8(3) . . ?
C4 C2 C1 108.4(3) . . ?
C4 C2 C3 114.0(3) . . ?
C2 C4 Ru1 130.40(19) . . ?
C5 C4 Ru1 70.01(14) . . ?
C5 C4 C2 120.9(3) . . ?
C5 C4 C9 117.2(2) . . ?
C9 C4 Ru1 71.76(13) . . ?
C9 C4 C2 121.9(3) . . ?
C4 C5 Ru1 72.50(14) . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 Ru1 71.76(14) . . ?
C5 C6 Ru1 70.24(14) . . ?
C7 C6 Ru1 70.42(14) . . ?
C7 C6 C5 120.0(2) . . ?
C6 C7 Ru1 72.08(14) . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 C10 120.9(3) . . ?
C8 C7 Ru1 72.88(14) . . ?
C8 C7 C10 120.2(3) . . ?
C10 C7 Ru1 125.75(19) . . ?
C7 C8 Ru1 69.35(14) . . ?
C9 C8 Ru1 71.70(14) . . ?
C9 C8 C7 120.2(2) . . ?
C4 C9 Ru1 70.72(13) . . ?
C8 C9 Ru1 71.59(14) . . ?
C8 C9 C4 121.9(2) . . ?
O1 C11 Ru1 55.92(12) . . ?
O1 C11 O3 111.8(2) . . ?
O2 C11 Ru1 175.5(2) . . ?
O2 C11 O1 123.9(2) . . ?
O2 C11 O3 124.3(2) . . ?
O3 C11 Ru1 56.01(12) . . ?
N1 C12 Ru1 128.93(17) . . ?
N1 C12 N2 103.72(19) . . ?
N2 C12 Ru1 125.98(17) . . ?
C14 C13 N1 106.2(2) . . ?
C13 C14 N2 107.4(2) . . ?
C16 C15 N1 119.2(2) . . ?
C16 C15 C20 122.7(2) . . ?
C20 C15 N1 117.8(2) . . ?
C15 C16 C17 117.5(2) . . ?
C15 C16 C21 122.5(2) . . ?
C17 C16 C21 119.8(2) . . ?
C18 C17 C16 121.0(2) . . ?
C17 C18 C19 120.4(2) . . ?
C18 C19 C20 120.8(2) . . ?
C15 C20 C24 122.3(2) . . ?
C19 C20 C15 117.5(2) . . ?
C19 C20 C24 120.1(2) . . ?
C16 C21 C22 108.6(2) . . ?
C16 C21 C23 113.1(2) . . ?
C23 C21 C22 110.3(2) . . ?
C20 C24 C25 110.1(2) . . ?
C20 C24 C26 113.5(2) . . ?
C26 C24 C25 109.5(2) . . ?
C28 C27 N2 118.7(2) . . ?
C28 C27 C32 123.4(2) . . ?
C32 C27 N2 117.8(2) . . ?
C27 C28 C29 116.9(3) . . ?
C27 C28 C36 123.2(2) . . ?
C29 C28 C36 119.6(2) . . ?
C30 C29 C28 121.0(3) . . ?
C29 C30 C31 120.8(3) . . ?
C30 C31 C32 121.0(3) . . ?
C27 C32 C33 122.5(2) . . ?
C31 C32 C27 116.6(2) . . ?
C31 C32 C33 120.8(2) . . ?
C32 C33 C34 114.1(2) . . ?
C32 C33 C35 111.7(2) . . ?
C35 C33 C34 107.9(2) . . ?
C28 C36 C37 109.0(2) . . ?
C28 C36 C38 114.1(2) . . ?
C38 C36 C37 108.9(2) . . ?
Cl1 C40 Cl2 110.96(15) . . ?
Cl4 C39 Cl3 112.46(17) . . ?

_olex2_date_sample_data_collection 2020-09-23
_olex2_submission_special_instructions 'No special instructions were received'
