# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2085341'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institution of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg, Germany
Germany
;
_audit_update_record             
;
2021-05-23 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C17 H15 Cl2 N3 O2 Ru'
_chemical_formula_weight         465.29

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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   13.75386(13)
_cell_length_b                   8.76188(7)
_cell_length_c                   15.45738(15)
_cell_angle_alpha                90.0
_cell_angle_beta                 101.9067(9)
_cell_angle_gamma                90.0
_cell_volume                     1822.69(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    20730
_cell_measurement_theta_min      3.9480
_cell_measurement_theta_max      77.1020
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    9.798
_shelx_estimated_absorpt_T_min   0.163
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.69a (Rigaku Oxford Diffraction, 2020)
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   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            25938
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.9217
_diffrn_reflns_theta_max         77.3646
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_max 0.9817
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3806
_reflns_number_gt                3687
_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.
 
 _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       'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.69a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0517P)²+1.4095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3806
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.68708(2) 0.74318(2) 0.52297(2) 0.01871(8) Uani 1 1 d . . . . .
ClL Cl 0.85121(5) 0.74735(5) 0.61425(4) 0.02592(14) Uani 1 1 d . . . . .
Cl2 Cl 0.52133(4) 0.71670(7) 0.43927(4) 0.02686(13) Uani 1 1 d . . . . .
C1 C 0.74172(18) 0.7764(3) 0.42186(16) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.77847(15) 0.7999(2) 0.36422(12) 0.0395(4) Uani 1 1 d . . . . .
C2 C 0.68167(16) 0.9552(3) 0.53602(15) 0.0269(5) Uani 1 1 d . . . . .
O2 O 0.68414(14) 1.08288(19) 0.54799(13) 0.0391(4) Uani 1 1 d . . . . .
N1_1 N 0.68548(11) 0.4930(2) 0.52412(10) 0.0206(4) Uani 1 1 d . . . . .
H1_1 H 0.613766 0.465660 0.504153 0.025 Uiso 1 1 calc R U . . .
C2_1 C 0.71157(15) 0.4393(2) 0.61778(13) 0.0224(4) Uani 1 1 d . . . . .
H2A_1 H 0.687451 0.333890 0.622783 0.027 Uiso 1 1 calc R U . . .
H2AB_1 H 0.784434 0.441364 0.639868 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.66134(14) 0.5475(2) 0.66893(13) 0.0208(4) Uani 1 1 d . . . . .
N4_1 N 0.63701(12) 0.68657(19) 0.63834(11) 0.0202(3) Uani 1 1 d . . . . .
C5_1 C 0.59056(17) 0.7577(2) 0.69893(16) 0.0213(5) Uani 1 1 d . . . . .
C6_1 C 0.54752(15) 0.9020(2) 0.69798(15) 0.0245(4) Uani 1 1 d . . . . .
H6_1 H 0.548390 0.972282 0.651367 0.029 Uiso 1 1 calc R U . . .
C7_1 C 0.50336(15) 0.9378(3) 0.76843(15) 0.0280(4) Uani 1 1 d . . . . .
H7_1 H 0.473079 1.034980 0.769890 0.034 Uiso 1 1 calc R U . . .
C8_1 C 0.50225(17) 0.8345(3) 0.83750(15) 0.0303(5) Uani 1 1 d . . . . .
H8_1 H 0.470772 0.863284 0.884263 0.036 Uiso 1 1 calc R U . . .
C9_1 C 0.54580(17) 0.6917(3) 0.83942(15) 0.0286(5) Uani 1 1 d . . . . .
H9_1 H 0.546086 0.622328 0.886729 0.034 Uiso 1 1 calc R U . . .
C10_1 C 0.58915(15) 0.6552(2) 0.76820(14) 0.0234(4) Uani 1 1 d . . . . .
N11_1 N 0.63518(13) 0.5231(2) 0.74696(11) 0.0232(3) Uani 1 1 d . . . . .
H11_1 H 0.645308 0.439051 0.778706 0.028 Uiso 1 1 calc R U . . .
C1_2 C 0.73555(15) 0.4083(2) 0.46497(13) 0.0209(4) Uani 1 1 d . . . . .
C2_2 C 0.83789(16) 0.4156(3) 0.47443(14) 0.0258(4) Uani 1 1 d . . . . .
H2_2 H 0.875992 0.479625 0.518286 0.031 Uiso 1 1 calc R U . . .
C3_2 C 0.88469(16) 0.3288(3) 0.41947(15) 0.0266(4) Uani 1 1 d . . . . .
H3_2 H 0.954958 0.332922 0.427020 0.032 Uiso 1 1 calc R U . . .
C4_2 C 0.83019(19) 0.2360(2) 0.35352(17) 0.0248(5) Uani 1 1 d . . . . .
C5_2 C 0.72747(19) 0.2340(3) 0.34390(17) 0.0277(5) Uani 1 1 d . . . . .
H5_2 H 0.688741 0.173252 0.298634 0.033 Uiso 1 1 calc R U . . .
C6_2 C 0.68011(15) 0.3190(2) 0.39912(14) 0.0247(4) Uani 1 1 d . . . . .
H6_2 H 0.609820 0.315581 0.391565 0.030 Uiso 1 1 calc R U . . .
C7_2 C 0.88247(17) 0.1391(3) 0.29459(15) 0.0289(5) Uani 1 1 d . . . . .
H7A_2 H 0.836188 0.062369 0.263689 0.043 Uiso 1 1 calc R U . . .
H7B_2 H 0.939993 0.088080 0.331103 0.043 Uiso 1 1 calc R U . . .
H7C_2 H 0.904747 0.204893 0.251196 0.043 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 C2 1.872(2) . ?
Ru1 C1 1.891(2) . ?
Ru1 N4_1 2.0993(16) . ?
Ru1 N1_1 2.1922(19) . ?
Ru1 Cl2 2.3891(5) . ?
Ru1 ClL 2.4028(6) . ?
C1 O1 1.130(3) . ?
C2 O2 1.133(3) . ?
N1_1 C1_2 1.457(2) . ?
N1_1 C2_1 1.494(3) . ?
N1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.492(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 N4_1 1.325(3) . ?
C3_1 N11_1 1.345(3) . ?
N4_1 C5_1 1.386(3) . ?
C5_1 C6_1 1.395(3) . ?
C5_1 C10_1 1.400(3) . ?
C6_1 C7_1 1.388(3) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.402(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.385(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.393(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 N11_1 1.391(3) . ?
N11_1 H11_1 0.8800 . ?
C1_2 C6_2 1.382(3) . ?
C1_2 C2_2 1.386(3) . ?
C2_2 C3_2 1.393(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.396(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.390(3) . ?
C4_2 C7_2 1.529(3) . ?
C5_2 C6_2 1.392(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 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
C2 Ru1 C1 88.16(10) . . ?
C2 Ru1 N4_1 96.64(8) . . ?
C1 Ru1 N4_1 173.86(9) . . ?
C2 Ru1 N1_1 172.23(8) . . ?
C1 Ru1 N1_1 99.60(8) . . ?
N4_1 Ru1 N1_1 75.60(6) . . ?
C2 Ru1 Cl2 95.74(7) . . ?
C1 Ru1 Cl2 93.72(8) . . ?
N4_1 Ru1 Cl2 89.62(5) . . ?
N1_1 Ru1 Cl2 84.10(4) . . ?
C2 Ru1 ClL 88.57(7) . . ?
C1 Ru1 ClL 89.86(8) . . ?
N4_1 Ru1 ClL 86.44(5) . . ?
N1_1 Ru1 ClL 91.16(4) . . ?
Cl2 Ru1 ClL 174.472(19) . . ?
O1 C1 Ru1 176.4(2) . . ?
O2 C2 Ru1 175.4(2) . . ?
C1_2 N1_1 C2_1 113.43(16) . . ?
C1_2 N1_1 Ru1 119.86(13) . . ?
C2_1 N1_1 Ru1 108.78(12) . . ?
C1_2 N1_1 H1_1 104.4 . . ?
C2_1 N1_1 H1_1 104.4 . . ?
Ru1 N1_1 H1_1 104.4 . . ?
C3_1 C2_1 N1_1 105.58(16) . . ?
C3_1 C2_1 H2A_1 110.6 . . ?
N1_1 C2_1 H2A_1 110.6 . . ?
C3_1 C2_1 H2AB_1 110.6 . . ?
N1_1 C2_1 H2AB_1 110.6 . . ?
H2A_1 C2_1 H2AB_1 108.8 . . ?
N4_1 C3_1 N11_1 111.83(18) . . ?
N4_1 C3_1 C2_1 120.37(18) . . ?
N11_1 C3_1 C2_1 127.79(18) . . ?
C3_1 N4_1 C5_1 106.86(16) . . ?
C3_1 N4_1 Ru1 114.69(13) . . ?
C5_1 N4_1 Ru1 138.21(14) . . ?
N4_1 C5_1 C6_1 130.9(2) . . ?
N4_1 C5_1 C10_1 108.03(17) . . ?
C6_1 C5_1 C10_1 121.1(2) . . ?
C7_1 C6_1 C5_1 116.8(2) . . ?
C7_1 C6_1 H6_1 121.6 . . ?
C5_1 C6_1 H6_1 121.6 . . ?
C6_1 C7_1 C8_1 121.8(2) . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C9_1 C8_1 C7_1 121.8(2) . . ?
C9_1 C8_1 H8_1 119.1 . . ?
C7_1 C8_1 H8_1 119.1 . . ?
C8_1 C9_1 C10_1 116.3(2) . . ?
C8_1 C9_1 H9_1 121.8 . . ?
C10_1 C9_1 H9_1 121.8 . . ?
N11_1 C10_1 C9_1 131.8(2) . . ?
N11_1 C10_1 C5_1 105.92(18) . . ?
C9_1 C10_1 C5_1 122.2(2) . . ?
C3_1 N11_1 C10_1 107.35(17) . . ?
C3_1 N11_1 H11_1 126.3 . . ?
C10_1 N11_1 H11_1 126.3 . . ?
C6_2 C1_2 C2_2 119.86(19) . . ?
C6_2 C1_2 N1_1 119.38(18) . . ?
C2_2 C1_2 N1_1 120.76(18) . . ?
C1_2 C2_2 C3_2 119.83(19) . . ?
C1_2 C2_2 H2_2 120.1 . . ?
C3_2 C2_2 H2_2 120.1 . . ?
C2_2 C3_2 C4_2 121.2(2) . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C5_2 C4_2 C3_2 117.8(2) . . ?
C5_2 C4_2 C7_2 121.5(2) . . ?
C3_2 C4_2 C7_2 120.7(2) . . ?
C4_2 C5_2 C6_2 121.4(2) . . ?
C4_2 C5_2 H5_2 119.3 . . ?
C6_2 C5_2 H5_2 119.3 . . ?
C1_2 C6_2 C5_2 119.9(2) . . ?
C1_2 C6_2 H6_2 120.1 . . ?
C5_2 C6_2 H6_2 120.1 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?

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
C1_2 N1_1 C2_1 C3_1 174.88(16) . . . . ?
Ru1 N1_1 C2_1 C3_1 38.79(17) . . . . ?
N1_1 C2_1 C3_1 N4_1 -23.2(2) . . . . ?
N1_1 C2_1 C3_1 N11_1 156.75(19) . . . . ?
N11_1 C3_1 N4_1 C5_1 -1.0(2) . . . . ?
C2_1 C3_1 N4_1 C5_1 178.96(18) . . . . ?
N11_1 C3_1 N4_1 Ru1 174.35(13) . . . . ?
C2_1 C3_1 N4_1 Ru1 -5.7(2) . . . . ?
C3_1 N4_1 C5_1 C6_1 -177.6(2) . . . . ?
Ru1 N4_1 C5_1 C6_1 8.8(4) . . . . ?
C3_1 N4_1 C5_1 C10_1 0.7(2) . . . . ?
Ru1 N4_1 C5_1 C10_1 -172.94(15) . . . . ?
N4_1 C5_1 C6_1 C7_1 177.8(2) . . . . ?
C10_1 C5_1 C6_1 C7_1 -0.3(3) . . . . ?
C5_1 C6_1 C7_1 C8_1 0.2(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.5(3) . . . . ?
C7_1 C8_1 C9_1 C10_1 -1.1(3) . . . . ?
C8_1 C9_1 C10_1 N11_1 -177.2(2) . . . . ?
C8_1 C9_1 C10_1 C5_1 1.1(3) . . . . ?
N4_1 C5_1 C10_1 N11_1 -0.2(2) . . . . ?
C6_1 C5_1 C10_1 N11_1 178.29(19) . . . . ?
N4_1 C5_1 C10_1 C9_1 -178.92(19) . . . . ?
C6_1 C5_1 C10_1 C9_1 -0.4(3) . . . . ?
N4_1 C3_1 N11_1 C10_1 0.9(2) . . . . ?
C2_1 C3_1 N11_1 C10_1 -179.07(19) . . . . ?
C9_1 C10_1 N11_1 C3_1 178.2(2) . . . . ?
C5_1 C10_1 N11_1 C3_1 -0.4(2) . . . . ?
C2_1 N1_1 C1_2 C6_2 114.1(2) . . . . ?
Ru1 N1_1 C1_2 C6_2 -115.13(18) . . . . ?
C2_1 N1_1 C1_2 C2_2 -65.5(2) . . . . ?
Ru1 N1_1 C1_2 C2_2 65.3(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -2.2(3) . . . . ?
N1_1 C1_2 C2_2 C3_2 177.40(19) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.2(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.6(3) . . . . ?
C2_2 C3_2 C4_2 C7_2 -178.9(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.3(3) . . . . ?
C7_2 C4_2 C5_2 C6_2 178.2(2) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.5(3) . . . . ?
N1_1 C1_2 C6_2 C5_2 -178.1(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.3(4) . . . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.094


_audit_creation_date             2020-05-29
_cell_oxdiff_length_a            13.75554(16)
_cell_oxdiff_length_b            8.76266(9)
_cell_oxdiff_length_c            15.45346(15)
_cell_oxdiff_angle_alpha         89.9896(8)
_cell_oxdiff_angle_beta          101.8951(9)
_cell_oxdiff_angle_gamma         90.0026(9)
_cell_oxdiff_volume              1822.69(3)
_cell_oxdiff_measurement_reflns_used 20730
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 -3 0.1549
-3 0 4 0.0186
-4 -3 2 0.0685
1 1 -1 0.0349
-4 1 -1 0.1372
-3 4 4 0.0375
1 -2 -2 0.0614
1 4 0 0.0423
3 0 -4 0.0186
-2 -4 -1 0.0666
-1 -3 0 0.0614
0 4 -1 0.0447
0 4 1 0.0381
-1 -4 -2 0.0620
4 -1 4 0.1242
-1 1 1 0.0438
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
-3.0021 1.0008 -3.0077 -0.3315 -0.0623 -0.4154
-3.0042 0.0019 3.9946 0.0593 -0.4686 0.0557
-4.0065 -2.9959 1.9974 0.4661 -0.3834 -0.3555
1.0019 0.9988 -0.9998 -0.1739 0.1224 0.0658
-4.0036 1.0015 -1.0094 -0.2903 -0.2585 -0.3463
-3.0020 3.9995 3.9880 -0.6003 -0.5236 0.2922
1.0004 -1.9995 -1.9950 0.2885 0.2237 -0.1873
1.0033 3.9970 -0.0046 -0.6363 0.0211 0.3189
3.0042 -0.0019 -3.9946 -0.0593 0.4686 -0.0557
-2.0042 -3.9966 -0.9974 0.5807 -0.0373 -0.4771
-1.0028 -2.9976 0.0030 0.4714 -0.0349 -0.2598
0.0024 3.9975 -1.0066 -0.6918 0.0049 0.1607
0.0020 3.9977 0.9935 -0.6273 -0.1151 0.3122
-1.0029 -3.9972 -1.9955 0.5717 0.0989 -0.4704
4.0030 -1.0013 4.0097 0.3871 0.0785 0.5736
-1.0008 1.0000 0.9965 -0.1559 -0.1499 0.0524
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_oxdiff_exptl_absorpt_empirical_full_max 1.777
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0230972000
_diffrn_orient_matrix_UB_12      -0.1649445000
_diffrn_orient_matrix_UB_13      0.0322844000
_diffrn_orient_matrix_UB_21      0.0762006000
_diffrn_orient_matrix_UB_22      -0.0139134000
_diffrn_orient_matrix_UB_23      -0.0599821000
_diffrn_orient_matrix_UB_31      0.0822167000
_diffrn_orient_matrix_UB_32      0.0592354000
_diffrn_orient_matrix_UB_33      0.0757563000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  37.00   0.50    0.50    --   47.95 -37.00 -60.00   90
  2  ω     31.00  61.00   0.50    0.50    --   47.95 -97.00 -49.00   60
  3  ω     -1.00  25.00   0.50    0.50    --   47.95 -97.00 -49.00   52
  4  ω    -26.00  28.00   0.50    0.50    --  -47.95  19.00 120.00  108
  5  ω    -40.00  24.00   0.50    0.50    --  -47.95  97.00  58.00  128
  6  ω    -79.00 -46.00   0.50    0.50    --  -47.95  97.00  58.00   66
  7  ω    -21.00  25.00   0.50    0.50    --  -47.95  19.00-120.00   92
  8  ω    -26.00  25.00   0.50    0.50    --  -47.95  19.00-180.00  102
  9  ω   -119.00 -74.00   0.50    0.50    --  -47.95-125.00  30.00   90
 10  ω   -102.00 -74.00   0.50    0.50    --  -47.95-125.00 120.00   56
 11  ω    -40.00 -14.00   0.50    2.00    --  -86.25  45.00  60.00   52
 12  ω    -42.00 -16.00   0.50    2.00    --  -86.25  45.00   0.00   52
 13  ω    -45.00 -18.00   0.50    2.00    --  -86.25  45.00  30.00   54
 14  ω    -47.00 -19.00   0.50    2.00    --  -86.25  45.00  90.00   56
 15  ω    -40.00 -15.00   0.50    2.00    --  -86.25  45.00 150.00   50
 16  ω    -51.00 -26.00   0.50    2.00    --  -86.25  45.00 -60.00   50
 17  ω    -74.00 -15.00   0.50    2.00    --  -86.25  97.00  58.00  118
 18  ω   -101.00 -76.00   0.50    2.00    --  -86.25 -61.00   0.00   50
 19  ω   -102.00 -63.00   0.50    2.00    --  -86.25 -77.00   0.00   78
 20  ω   -149.00-114.00   0.50    2.00    --  -86.25 -30.00 -30.00   70
 21  ω   -157.00-132.00   0.50    2.00    --  -86.25 -77.00   0.00   50
 22  ω   -139.00-114.00   0.50    2.00    --  -86.25 -97.00 -49.00   50
 23  ω   -153.00 -73.00   0.50    2.00    --  -86.25 -30.00-150.00  160
 24  ω     37.00  68.00   0.50    2.00    --  107.75 -61.00-180.00   62
 25  ω     37.00 111.00   0.50    2.00    --  107.75-125.00 -90.00  148
 26  ω     87.00 112.00   0.50    2.00    --  107.75-125.00   0.00   50
 27  ω     68.00  94.00   0.50    2.00    --  107.75 -94.00  60.00   52
 28  ω     75.00 111.00   0.50    2.00    --  107.75-125.00  60.00   72
 29  ω     69.00 106.00   0.50    2.00    --  107.75 -94.00 150.00   74
 30  ω     36.00 107.00   0.50    2.00    --  107.75-125.00 150.00  142
 31  ω     38.00  88.00   0.50    2.00    --  107.75-125.00  30.00  100
 32  ω     36.00 112.00   0.50    2.00    --  107.75-125.00 -60.00  152
 33  ω     44.00  69.00   0.50    2.00    --  107.75 -61.00 -60.00   50
 34  ω     40.00  70.00   0.50    2.00    --  107.75 -77.00   0.00   60
 35  ω     39.00  65.00   0.50    2.00    --  107.75 -61.00  30.00   52
 36  ω     45.00  70.00   0.50    2.00    --  107.75 -61.00  90.00   50
 37  ω     36.00  70.00   0.50    2.00    --  107.75 -61.00 150.00   68
 38  ω     35.00  67.00   0.50    2.00    --  107.75 -61.00  60.00   64
 39  ω     38.00  65.00   0.50    2.00    --  107.75 -77.00  30.00   54
 40  ω     36.00  61.00   0.50    2.00    --  107.75-125.00   0.00   50
 41  ω     36.00  65.00   0.50    2.00    --  107.75-125.00  60.00   58
 42  ω     41.00  85.00   0.50    2.00    --  107.75 -97.00 -49.00   88
 43  ω     46.00 112.00   0.50    2.00    --  107.75-125.00-180.00  132
 44  ω     96.00 145.00   0.50    2.00    --  107.75  30.00-150.00   98
 45  ω    100.00 178.00   0.50    2.00    --  107.75  45.00-120.00  156
 46  ω    144.00 178.00   0.50    2.00    --  107.75  45.00 -60.00   68
 47  ω    111.00 157.00   0.50    2.00    --  107.75  97.00  58.00   92
 48  ω    132.00 157.00   0.50    2.00    --  107.75  77.00 120.00   50
 49  ω    129.00 175.00   0.50    2.00    --  107.75  30.00 150.00   92
 50  ω     95.00 121.00   0.50    2.00    --  107.75  30.00 150.00   52
 51  ω     87.00 112.00   0.50    2.00    --  107.75  77.00 120.00   50
 52  ω     94.00 154.00   0.50    2.00    --  107.75  61.00   0.00  120
 53  ω    104.00 129.00   0.50    2.00    --  107.75  45.00 -60.00   50
;
_diffrn_oxdiff_digest_frames     
;
01106e149ae41bdd81a8b0c32bff3d22800414091bd
;
_diffrn_oxdiff_digest_hkl        
;
010eb18787192fbb6115be83ae92f49693ac87
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_theta     68.13
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C17 H15 Cl2 N3 O2 Ru'
_chemical_oxdiff_usercomment     NM7

_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2085344'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institution of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg, Germany
Germany
;
_audit_update_record             
;
2021-05-23 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_audit_creation_method           'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H15 Cl2 N3 O4 Ru'
_chemical_formula_sum            'C18 H15 Cl2 N3 O4 Ru'
_chemical_formula_weight         509.30

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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   7.86247(9)
_cell_length_b                   11.42684(13)
_cell_length_c                   21.9614(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 92.9222(10)
_cell_angle_gamma                90.0
_cell_volume                     1970.51(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.03(17)
_cell_measurement_reflns_used    16184
_cell_measurement_theta_min      4.0530
_cell_measurement_theta_max      77.0920

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    9.204
_shelx_estimated_absorpt_T_min   0.288
_shelx_estimated_absorpt_T_max   0.710
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
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   ?
_diffrn_ambient_temperature      100.03(17)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            23678
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.0143
_diffrn_reflns_theta_max         77.2565
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_max 0.9834
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4112
_reflns_number_gt                3922
_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.
 
 _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       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.63a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0316P)²+2.5560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4112
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.003
_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 0.39368(2) 0.53129(2) 0.67481(2) 0.02157(7) Uani 1 1 d . . . . .
O1 O 0.5335(3) 0.44225(19) 0.55904(9) 0.0374(5) Uani 1 1 d . . . . .
C1 C 0.4810(3) 0.4772(2) 0.60246(12) 0.0276(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24023(8) 0.35508(5) 0.68676(3) 0.03115(14) Uani 1 1 d . . . . .
Cl2 Cl 0.51617(7) 0.72305(5) 0.66742(3) 0.02848(13) Uani 1 1 d . . . . .
O2 O 0.7053(3) 0.4255(2) 0.74018(10) 0.0442(5) Uani 1 1 d . . . . .
C2 C 0.5891(4) 0.4665(2) 0.71599(13) 0.0314(6) Uani 1 1 d . . . . .
N1_1 N 0.2729(2) 0.60281(19) 0.75445(9) 0.0238(4) Uani 1 1 d . . . . .
H1_1 H 0.299990 0.688310 0.754018 0.029 Uiso 1 1 calc R U . . .
C2_1 C 0.0843(3) 0.5966(2) 0.74512(11) 0.0262(5) Uani 1 1 d . . . . .
H2A_1 H 0.029150 0.655615 0.770604 0.031 Uiso 1 1 calc R U . . .
H2AB_1 H 0.042322 0.518028 0.755903 0.031 Uiso 1 1 calc R U . . .
C3_1 C 0.0471(3) 0.6212(2) 0.67913(11) 0.0238(5) Uani 1 1 d . . . . .
N4_1 N 0.1630(2) 0.60192(18) 0.63888(9) 0.0227(4) Uani 1 1 d . . . . .
C5_1 C 0.0877(3) 0.6272(2) 0.58178(11) 0.0242(5) Uani 1 1 d . . . . .
C6_1 C 0.1516(3) 0.6230(2) 0.52397(12) 0.0279(5) Uani 1 1 d . . . . .
H6_1 H 0.265493 0.599269 0.518177 0.033 Uiso 1 1 calc R U . . .
C7_1 C 0.0432(3) 0.6546(2) 0.47523(12) 0.0309(5) Uani 1 1 d . . . . .
H7_1 H 0.083678 0.652619 0.435222 0.037 Uiso 1 1 calc R U . . .
C8_1 C -0.1254(4) 0.6895(3) 0.48339(12) 0.0323(6) Uani 1 1 d . . . . .
H8_1 H -0.196248 0.710487 0.448781 0.039 Uiso 1 1 calc R U . . .
C9_1 C -0.1906(3) 0.6940(2) 0.54069(12) 0.0299(5) Uani 1 1 d . . . . .
H9_1 H -0.304535 0.717599 0.546378 0.036 Uiso 1 1 calc R U . . .
C10_1 C -0.0803(3) 0.6622(2) 0.58966(11) 0.0256(5) Uani 1 1 d . . . . .
N11_1 N -0.1011(3) 0.6581(2) 0.65209(9) 0.0260(4) Uani 1 1 d . . . . .
H11_1 H -0.194100 0.676390 0.670624 0.031 Uiso 1 1 calc R U . . .
C1_2 C 0.3463(3) 0.5608(2) 0.81242(11) 0.0246(5) Uani 1 1 d . . . . .
C2_2 C 0.5008(3) 0.6108(2) 0.83176(11) 0.0267(5) Uani 1 1 d . . . . .
H2_2 H 0.547011 0.672969 0.809078 0.032 Uiso 1 1 calc R U . . .
C3_2 C 0.5875(3) 0.5703(2) 0.88404(12) 0.0293(5) Uani 1 1 d . . . . .
C4_2 C 0.5184(4) 0.4808(3) 0.91799(13) 0.0340(6) Uani 1 1 d . . . . .
H4_2 H 0.576914 0.453381 0.954129 0.041 Uiso 1 1 calc R U . . .
C5_2 C 0.3639(4) 0.4322(3) 0.89863(13) 0.0361(6) Uani 1 1 d . . . . .
H5_2 H 0.316519 0.371295 0.921818 0.043 Uiso 1 1 calc R U . . .
C6_2 C 0.2763(4) 0.4713(2) 0.84552(13) 0.0309(6) Uani 1 1 d . . . . .
H6_2 H 0.170682 0.437069 0.832337 0.037 Uiso 1 1 calc R U . . .
C1_3 C 0.7565(4) 0.6254(3) 0.90055(13) 0.0342(6) Uani 1 1 d . . . . .
O2_3 O 0.8252(3) 0.6953(2) 0.86941(10) 0.0463(5) Uani 1 1 d . . . . .
O3_3 O 0.8206(3) 0.58783(19) 0.95483(11) 0.0459(5) Uani 1 1 d . . . . .
C4_3 C 0.9815(5) 0.6408(3) 0.9743(2) 0.0586(11) Uani 1 1 d . . . . .
H4A_3 H 1.068770 0.618094 0.946227 0.088 Uiso 1 1 calc R U . . .
H4B_3 H 1.015207 0.614139 1.015528 0.088 Uiso 1 1 calc R U . . .
H4C_3 H 0.969492 0.726215 0.974168 0.088 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 C1 1.868(3) . ?
Ru1 C2 1.893(3) . ?
Ru1 N4_1 2.1017(19) . ?
Ru1 N1_1 2.190(2) . ?
Ru1 Cl1 2.3688(6) . ?
Ru1 Cl2 2.4024(6) . ?
O1 C1 1.131(3) . ?
O2 C2 1.135(3) . ?
N1_1 C1_2 1.452(3) . ?
N1_1 C2_1 1.488(3) . ?
N1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.490(3) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 N4_1 1.320(3) . ?
C3_1 N11_1 1.349(3) . ?
N4_1 C5_1 1.390(3) . ?
C5_1 C6_1 1.390(4) . ?
C5_1 C10_1 1.400(3) . ?
C6_1 C7_1 1.382(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.404(4) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.384(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.395(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 N11_1 1.390(3) . ?
N11_1 H11_1 0.8800 . ?
C1_2 C6_2 1.385(4) . ?
C1_2 C2_2 1.389(4) . ?
C2_2 C3_2 1.385(4) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.392(4) . ?
C3_2 C1_3 1.498(4) . ?
C4_2 C5_2 1.383(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.397(4) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C1_3 O2_3 1.199(4) . ?
C1_3 O3_3 1.341(3) . ?
O3_3 C4_3 1.447(4) . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 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
C1 Ru1 C2 87.26(11) . . ?
C1 Ru1 N4_1 98.94(9) . . ?
C2 Ru1 N4_1 173.30(10) . . ?
C1 Ru1 N1_1 174.73(9) . . ?
C2 Ru1 N1_1 97.98(10) . . ?
N4_1 Ru1 N1_1 75.86(8) . . ?
C1 Ru1 Cl1 91.39(8) . . ?
C2 Ru1 Cl1 91.16(9) . . ?
N4_1 Ru1 Cl1 86.18(6) . . ?
N1_1 Ru1 Cl1 89.13(6) . . ?
C1 Ru1 Cl2 94.50(8) . . ?
C2 Ru1 Cl2 94.05(9) . . ?
N4_1 Ru1 Cl2 88.02(6) . . ?
N1_1 Ru1 Cl2 84.56(6) . . ?
Cl1 Ru1 Cl2 172.31(2) . . ?
O1 C1 Ru1 178.7(2) . . ?
O2 C2 Ru1 178.6(3) . . ?
C1_2 N1_1 C2_1 117.0(2) . . ?
C1_2 N1_1 Ru1 114.06(15) . . ?
C2_1 N1_1 Ru1 109.99(14) . . ?
C1_2 N1_1 H1_1 104.8 . . ?
C2_1 N1_1 H1_1 104.8 . . ?
Ru1 N1_1 H1_1 104.8 . . ?
N1_1 C2_1 C3_1 105.64(19) . . ?
N1_1 C2_1 H2A_1 110.6 . . ?
C3_1 C2_1 H2A_1 110.6 . . ?
N1_1 C2_1 H2AB_1 110.6 . . ?
C3_1 C2_1 H2AB_1 110.6 . . ?
H2A_1 C2_1 H2AB_1 108.7 . . ?
N4_1 C3_1 N11_1 111.6(2) . . ?
N4_1 C3_1 C2_1 120.8(2) . . ?
N11_1 C3_1 C2_1 127.5(2) . . ?
C3_1 N4_1 C5_1 107.03(19) . . ?
C3_1 N4_1 Ru1 115.12(16) . . ?
C5_1 N4_1 Ru1 137.60(16) . . ?
N4_1 C5_1 C6_1 131.3(2) . . ?
N4_1 C5_1 C10_1 108.0(2) . . ?
C6_1 C5_1 C10_1 120.7(2) . . ?
C7_1 C6_1 C5_1 117.4(2) . . ?
C7_1 C6_1 H6_1 121.3 . . ?
C5_1 C6_1 H6_1 121.3 . . ?
C6_1 C7_1 C8_1 121.6(2) . . ?
C6_1 C7_1 H7_1 119.2 . . ?
C8_1 C7_1 H7_1 119.2 . . ?
C9_1 C8_1 C7_1 121.5(2) . . ?
C9_1 C8_1 H8_1 119.3 . . ?
C7_1 C8_1 H8_1 119.3 . . ?
C8_1 C9_1 C10_1 116.6(2) . . ?
C8_1 C9_1 H9_1 121.7 . . ?
C10_1 C9_1 H9_1 121.7 . . ?
N11_1 C10_1 C9_1 132.1(2) . . ?
N11_1 C10_1 C5_1 105.7(2) . . ?
C9_1 C10_1 C5_1 122.2(2) . . ?
C3_1 N11_1 C10_1 107.6(2) . . ?
C3_1 N11_1 H11_1 126.2 . . ?
C10_1 N11_1 H11_1 126.2 . . ?
C6_2 C1_2 C2_2 120.5(2) . . ?
C6_2 C1_2 N1_1 123.6(2) . . ?
C2_2 C1_2 N1_1 115.7(2) . . ?
C3_2 C2_2 C1_2 120.1(2) . . ?
C3_2 C2_2 H2_2 119.9 . . ?
C1_2 C2_2 H2_2 119.9 . . ?
C2_2 C3_2 C4_2 120.0(2) . . ?
C2_2 C3_2 C1_3 117.0(3) . . ?
C4_2 C3_2 C1_3 123.0(2) . . ?
C5_2 C4_2 C3_2 119.4(3) . . ?
C5_2 C4_2 H4_2 120.3 . . ?
C3_2 C4_2 H4_2 120.3 . . ?
C4_2 C5_2 C6_2 121.1(3) . . ?
C4_2 C5_2 H5_2 119.5 . . ?
C6_2 C5_2 H5_2 119.5 . . ?
C1_2 C6_2 C5_2 118.8(3) . . ?
C1_2 C6_2 H6_2 120.6 . . ?
C5_2 C6_2 H6_2 120.6 . . ?
O2_3 C1_3 O3_3 124.1(3) . . ?
O2_3 C1_3 C3_2 124.2(3) . . ?
O3_3 C1_3 C3_2 111.7(3) . . ?
C1_3 O3_3 C4_3 114.3(3) . . ?
O3_3 C4_3 H4A_3 109.5 . . ?
O3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
O3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?

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
C1_2 N1_1 C2_1 C3_1 -168.8(2) . . . . ?
Ru1 N1_1 C2_1 C3_1 -36.5(2) . . . . ?
N1_1 C2_1 C3_1 N4_1 24.1(3) . . . . ?
N1_1 C2_1 C3_1 N11_1 -159.3(3) . . . . ?
N11_1 C3_1 N4_1 C5_1 -0.2(3) . . . . ?
C2_1 C3_1 N4_1 C5_1 176.9(2) . . . . ?
N11_1 C3_1 N4_1 Ru1 -175.41(17) . . . . ?
C2_1 C3_1 N4_1 Ru1 1.7(3) . . . . ?
C3_1 N4_1 C5_1 C6_1 179.4(3) . . . . ?
Ru1 N4_1 C5_1 C6_1 -7.0(5) . . . . ?
C3_1 N4_1 C5_1 C10_1 -0.3(3) . . . . ?
Ru1 N4_1 C5_1 C10_1 173.33(19) . . . . ?
N4_1 C5_1 C6_1 C7_1 -179.6(3) . . . . ?
C10_1 C5_1 C6_1 C7_1 0.0(4) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.1(4) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.1(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.0(4) . . . . ?
C8_1 C9_1 C10_1 N11_1 178.9(3) . . . . ?
C8_1 C9_1 C10_1 C5_1 -0.1(4) . . . . ?
N4_1 C5_1 C10_1 N11_1 0.6(3) . . . . ?
C6_1 C5_1 C10_1 N11_1 -179.2(2) . . . . ?
N4_1 C5_1 C10_1 C9_1 179.8(2) . . . . ?
C6_1 C5_1 C10_1 C9_1 0.1(4) . . . . ?
N4_1 C3_1 N11_1 C10_1 0.6(3) . . . . ?
C2_1 C3_1 N11_1 C10_1 -176.3(3) . . . . ?
C9_1 C10_1 N11_1 C3_1 -179.8(3) . . . . ?
C5_1 C10_1 N11_1 C3_1 -0.7(3) . . . . ?
C2_1 N1_1 C1_2 C6_2 31.4(3) . . . . ?
Ru1 N1_1 C1_2 C6_2 -98.9(3) . . . . ?
C2_1 N1_1 C1_2 C2_2 -152.8(2) . . . . ?
Ru1 N1_1 C1_2 C2_2 76.9(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.9(4) . . . . ?
N1_1 C1_2 C2_2 C3_2 -175.0(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.2(4) . . . . ?
C1_2 C2_2 C3_2 C1_3 177.6(2) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.7(4) . . . . ?
C1_3 C3_2 C4_2 C5_2 -178.1(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.2(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0(4) . . . . ?
N1_1 C1_2 C6_2 C5_2 175.5(2) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.5(4) . . . . ?
C2_2 C3_2 C1_3 O2_3 -5.4(4) . . . . ?
C4_2 C3_2 C1_3 O2_3 173.4(3) . . . . ?
C2_2 C3_2 C1_3 O3_3 173.8(2) . . . . ?
C4_2 C3_2 C1_3 O3_3 -7.4(4) . . . . ?
O2_3 C1_3 O3_3 C4_3 1.1(5) . . . . ?
C3_2 C1_3 O3_3 C4_3 -178.1(3) . . . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.078


_audit_creation_date             2020-05-11
_cell_oxdiff_length_a            7.86031(14)
_cell_oxdiff_length_b            11.4300(2)
_cell_oxdiff_length_c            21.9606(3)
_cell_oxdiff_angle_alpha         89.9660(14)
_cell_oxdiff_angle_beta          92.8841(14)
_cell_oxdiff_angle_gamma         90.0433(15)
_cell_oxdiff_volume              1970.51(6)
_cell_oxdiff_measurement_reflns_used 16184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 2 0.0544
0 1 -2 0.0288
0 0 -1 0.0269
0 0 1 0.0760
-1 -1 3 0.0562
-1 -1 4 0.0498
-1 1 3 0.0217
0 -2 1 0.0535
1 -4 -3 0.0381
1 -1 -4 0.0092
4 -4 -3 0.0413
3 5 -1 0.0371
3 1 -4 0.0334
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
0.0007 -1.0006 1.9956 0.0076 0.1380 -0.1370
-0.0007 1.0006 -1.9956 -0.0076 -0.1380 0.1370
0.0001 0.0008 -0.9993 0.0028 -0.0020 0.0701
-0.0001 -0.0008 0.9993 -0.0028 0.0020 -0.0701
-0.9984 -1.0034 2.9937 -0.1895 0.1588 -0.1889
-0.9985 -1.0042 3.9930 -0.1923 0.1608 -0.2590
-1.0002 0.9946 2.9999 -0.2158 -0.1091 -0.1954
0.0018 -1.9988 0.9931 0.0236 0.2699 -0.0636
1.0030 -3.9917 -3.0092 0.2553 0.5110 0.2051
1.0003 -0.9939 -3.9992 0.2186 0.1071 0.2655
4.0000 -3.9856 -3.0056 0.8382 0.4545 0.1506
2.9925 5.0020 -0.9802 0.5198 -0.7283 -0.0005
2.9965 1.0083 -3.9906 0.5809 -0.1985 0.2227
_oxdiff_exptl_absorpt_empirical_full_min 0.765
_oxdiff_exptl_absorpt_empirical_full_max 1.371
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1945209000
_diffrn_orient_matrix_UB_12      -0.0129931000
_diffrn_orient_matrix_UB_13      -0.0027759000
_diffrn_orient_matrix_UB_21      -0.0185785000
_diffrn_orient_matrix_UB_22      -0.1341204000
_diffrn_orient_matrix_UB_23      0.0018963000
_diffrn_orient_matrix_UB_31      -0.0180838000
_diffrn_orient_matrix_UB_32      -0.0030360000
_diffrn_orient_matrix_UB_33      -0.0701596000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  24.00   0.50    1.00    --  -47.95  37.00 -60.00  132
  2  ω    -38.00  24.00   0.50    1.00    --  -47.95   4.00-125.00  124
  3  ω    -84.00 -16.00   0.50    1.00    --  -47.95 125.00  30.00  136
  4  ω   -108.00  -9.00   0.50    1.00    --  -47.95  -4.00  56.00  198
  5  ω    -24.00  12.00   0.50    1.00    --   47.95  -4.00  56.00   72
  6  ω    -21.00  26.00   0.50    1.00    --   47.95 -19.00 -60.00   94
  7  ω     57.00  95.00   0.50    1.00    --   47.95   4.00-125.00   76
  8  ω     60.00  96.00   0.50    1.00    --   47.95-125.00-180.00   72
  9  ω    -42.00 -15.00   0.50    4.00    --  -86.25   4.00-125.00   54
 10  ω    -66.00 -16.00   0.50    4.00    --  -86.25  61.00 -60.00  100
 11  ω    -99.00 -64.00   0.50    4.00    --  -86.25  -4.00  56.00   70
 12  ω   -157.00-123.00   0.50    4.00    --  -86.25  -4.00  56.00   68
 13  ω    126.00 177.00   0.50    4.00    --  107.75   4.00-125.00  102
 14  ω    145.00 174.00   0.50    4.00    --  107.75  45.00-120.00   58
 15  ω    107.00 174.00   0.50    4.00    --  107.75  30.00   0.00  134
 16  ω    139.00 178.00   0.50    4.00    --  107.75  30.00  60.00   78
 17  ω    114.00 178.00   0.50    4.00    --  107.75  77.00  90.00  128
 18  ω     98.00 136.00   0.50    4.00    --  107.75  30.00  60.00   76
 19  ω     95.00 145.00   0.50    4.00    --  107.75 125.00 -90.00  100
 20  ω     63.00 123.00   0.50    4.00    --  107.75   4.00-125.00  120
 21  ω     57.00  91.00   0.50    4.00    --  107.75 -77.00 -60.00   68
 22  ω     80.00 106.00   0.50    4.00    --  107.75 -77.00   0.00   52
 23  ω     82.00 112.00   0.50    4.00    --  107.75-125.00  60.00   60
 24  ω     58.00 112.00   0.50    4.00    --  107.75-125.00  30.00  108
 25  ω     67.00  93.00   0.50    4.00    --  107.75 -94.00  90.00   52
 26  ω     39.00  68.00   0.50    4.00    --  107.75-125.00  60.00   58
 27  ω     41.00  66.00   0.50    4.00    --  107.75 -94.00  60.00   50
 28  ω     35.00 100.00   0.50    4.00    --  107.75 -77.00 120.00  130
 29  ω     37.00  63.00   0.50    4.00    --  107.75 -77.00  60.00   52
 30  ω     36.00  76.00   0.50    4.00    --  107.75 -77.00   0.00   80
 31  ω     35.00 100.00   0.50    4.00    --  107.75-103.00 -84.56  130
 32  ω     77.00 107.00   0.50    4.00    --  107.75-107.00 -92.40   60
 33  ω     66.00 105.00   0.50    4.00    --  107.75 -94.00-180.00   78
 34  ω     75.00 110.00   0.50    4.00    --  107.75-125.00-180.00   70
 35  ω     40.00  70.00   0.50    4.00    --  107.75 -61.00-180.00   60
 36  ω     36.00  70.00   0.50    4.00    --  107.75 -61.00 -90.00   68
 37  ω     35.00 100.00   0.50    4.00    --  107.75 -77.00 -90.00  130
 38  ω     49.00 112.00   0.50    4.00    --  107.75-125.00 -90.00  126
 39  ω     40.00  65.00   0.50    4.00    --  107.75 -61.00  60.00   50
 40  ω     37.00  71.00   0.50    4.00    --  107.75 -61.00 150.00   68
 41  ω     39.00 112.00   0.50    4.00    --  107.75-125.00 150.00  146
;
_diffrn_oxdiff_digest_frames     
;
019956cb4477bb4c3782c734a2ab398e97036888fc5
;
_diffrn_oxdiff_digest_hkl        
;
01de7ee9863bf338703b956a064cb097f2edfa
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_theta     68.13
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C18 H15 Cl2 N3 O4 Ru'
_chemical_oxdiff_usercomment     'Objekttraeger NM3'

_chemical_properties_physical    Photo-sensitive
