# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_VT
_database_code_depnum_ccdc_archive 'CCDC 2025903'
_audit_update_record             
;
2020-08-27 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
 Olex2 1.3
 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_chemical_absolute_configuration ?
_chemical_formula_moiety         'C29 H29 Br Cl N3 O Ru'
_chemical_formula_sum            'C29 H29 Br Cl N3 O Ru'
_chemical_formula_weight         651.98
_chemical_melting_point          ?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_oxdiff_formula         'C27 H28 Br1 Cl1 N3 O1 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_IT_number           19
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'x, y, z'
'-x, y+1/2, -z+1/2'

_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0310(4)
_cell_length_b                   16.1519(7)
_cell_length_c                   20.7720(8)
_cell_measurement_reflns_used    7159
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8690
_cell_measurement_theta_min      3.8550
_cell_volume                     2694.47(19)
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_F_000             1312
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
 1 ω -52.00 36.00 1.00 8.64 -- 10.22 -57.00-120.00 88
 2 ω -76.00 4.00 1.00 8.64 -- -11.23 -57.00 30.00 80
 3 ω -82.00 -21.00 1.00 8.64 -- -11.23 -57.00 -30.00 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0067906000
_diffrn_orient_matrix_UB_12      -0.0398362000
_diffrn_orient_matrix_UB_13      -0.0141106000
_diffrn_orient_matrix_UB_21      -0.0820545000
_diffrn_orient_matrix_UB_22      -0.0095081000
_diffrn_orient_matrix_UB_23      0.0102973000
_diffrn_orient_matrix_UB_31      -0.0320879000
_diffrn_orient_matrix_UB_32      0.0157787000
_diffrn_orient_matrix_UB_33      -0.0293418000
_diffrn_orient_matrix_type       
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16543
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_min         3.446
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
# Type Start End Width t~exp~ \w \q \k \f Frames
_reflns_Friedel_coverage         0.712
_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_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                5155
_reflns_number_total             6452
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_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: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material  
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.073
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0412
_refine_ls_abs_structure_Flack   .
_refine_ls_abs_structure_details 'Flack (1983), 6452 Friedel pairs'
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0928
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0472P)²+0.2877P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_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:
 C26(H26)
 2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
 2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18), C19(H19),
 C21(H21), C22(H22), C24(H24), C25(H25)
 2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.39389(5) 0.57402(2) 0.19236(2) 0.03157(12) Uani 1 1 d . . . . .
Br1 Br 0.09269(17) 0.88580(6) 0.51879(4) 0.1004(4) Uani 1 1 d . . . . .
Cl1 Cl 0.1139(2) 0.54402(10) 0.15789(7) 0.0526(4) Uani 1 1 d . . . . .
O1 O 0.2888(5) 0.6234(2) 0.27377(17) 0.0376(9) Uani 1 1 d . . . . .
N1 N 0.3387(5) 0.6969(3) 0.16569(19) 0.0321(10) Uani 1 1 d . . . . .
N2 N 0.3022(6) 0.7476(3) 0.2190(2) 0.0367(11) Uani 1 1 d . . . . .
N3 N 0.3201(6) 0.6168(3) 0.0346(2) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.278(6) 0.588(3) 0.059(2) 0.046(15) Uiso 1 1 d . . . . .
C1 C 0.3434(6) 0.7376(3) 0.1115(2) 0.0338(12) Uani 1 1 d . . . . .
C2 C 0.3442(9) 0.8313(3) 0.1105(3) 0.0460(15) Uani 1 1 d . . . . .
H2A H 0.451804 0.850235 0.125746 0.055 Uiso 1 1 calc R U . . .
H2B H 0.261006 0.850897 0.140733 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3106(9) 0.8712(4) 0.0456(3) 0.0534(16) Uani 1 1 d . . . . .
H3A H 0.192875 0.866539 0.035827 0.064 Uiso 1 1 calc R U . . .
H3B H 0.337800 0.929602 0.048050 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4092(8) 0.8324(4) -0.0082(3) 0.0466(14) Uani 1 1 d . . . . .
H4A H 0.373758 0.855062 -0.049235 0.056 Uiso 1 1 calc R U . . .
H4B H 0.526689 0.844357 -0.002679 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3815(7) 0.7418(4) -0.0072(2) 0.0381(12) Uani 1 1 d . . . . .
C6 C 0.3679(7) 0.6842(4) -0.0586(3) 0.0423(14) Uani 1 1 d . . . . .
C7 C 0.3872(9) 0.6906(5) -0.1257(3) 0.0561(16) Uani 1 1 d . . . . .
H7 H 0.419282 0.740201 -0.144740 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3570(8) 0.6209(6) -0.1622(3) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.367737 0.624075 -0.206754 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3102(9) 0.5450(5) -0.1341(3) 0.0603(19) Uani 1 1 d . . . . .
H9 H 0.290443 0.499421 -0.160303 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2934(8) 0.5372(4) -0.0684(3) 0.0516(16) Uani 1 1 d . . . . .
H10 H 0.262664 0.487185 -0.049652 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3241(7) 0.6071(4) -0.0312(3) 0.0417(14) Uani 1 1 d . . . . .
C12 C 0.3510(6) 0.6987(3) 0.0489(3) 0.0344(12) Uani 1 1 d . . . . .
C13 C 0.2746(7) 0.7029(3) 0.2697(3) 0.0343(12) Uani 1 1 d . . . . .
C14 C 0.2242(7) 0.7467(3) 0.3296(2) 0.0348(12) Uani 1 1 d . . . . .
C15 C 0.1650(7) 0.8271(4) 0.3281(3) 0.0435(14) Uani 1 1 d . . . . .
H15 H 0.153725 0.854054 0.288729 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1223(9) 0.8682(4) 0.3844(3) 0.0512(15) Uani 1 1 d . . . . .
H16 H 0.081921 0.922145 0.383009 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1407(8) 0.8282(4) 0.4416(3) 0.0516(17) Uani 1 1 d . . . . .
C18 C 0.1975(12) 0.7482(4) 0.4449(3) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.208862 0.721719 0.484408 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2375(10) 0.7077(4) 0.3886(3) 0.0578(19) Uani 1 1 d . . . . .
H19 H 0.274093 0.653170 0.390314 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6355(6) 0.5650(4) 0.2411(2) 0.0406(13) Uani 1 1 d . . . . .
C21 C 0.6589(6) 0.5870(4) 0.1760(3) 0.0421(14) Uani 1 1 d . . . . .
H21 H 0.719164 0.634556 0.166120 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5932(8) 0.5388(4) 0.1255(3) 0.0485(14) Uani 1 1 d . . . . .
H22 H 0.612369 0.554805 0.083123 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5012(8) 0.4684(4) 0.1373(3) 0.0539(17) Uani 1 1 d . . . . .
C24 C 0.4738(8) 0.4450(4) 0.2022(4) 0.0599(18) Uani 1 1 d . . . . .
H24 H 0.411830 0.397794 0.211389 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5393(8) 0.4923(4) 0.2523(3) 0.0492(16) Uani 1 1 d . . . . .
H25 H 0.519567 0.475826 0.294514 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6997(8) 0.6136(4) 0.2974(3) 0.0531(16) Uani 1 1 d . . . . .
H26 H 0.612147 0.613893 0.330326 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7415(12) 0.7025(5) 0.2824(4) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.835593 0.704438 0.253974 0.128 Uiso 1 1 calc R U . . .
H27B H 0.767767 0.731217 0.321609 0.128 Uiso 1 1 calc R U . . .
H27C H 0.647702 0.728566 0.262139 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8497(8) 0.5684(6) 0.3258(3) 0.077(2) Uani 1 1 d . . . . .
H28A H 0.817485 0.513408 0.338154 0.115 Uiso 1 1 calc R U . . .
H28B H 0.889330 0.597884 0.362842 0.115 Uiso 1 1 calc R U . . .
H28C H 0.936548 0.565425 0.294099 0.115 Uiso 1 1 calc R U . . .
C29 C 0.4244(11) 0.4167(5) 0.0832(4) 0.089(3) Uani 1 1 d . . . . .
H29A H 0.306620 0.411750 0.090138 0.134 Uiso 1 1 calc R U . . .
H29B H 0.473966 0.362639 0.082978 0.134 Uiso 1 1 calc R U . . .
H29C H 0.444394 0.443357 0.042658 0.134 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 Cl1 2.4093(16) . ?
Ru1 O1 2.051(4) . ?
Ru1 N1 2.107(4) . ?
Ru1 C20 2.193(5) . ?
Ru1 C21 2.166(5) . ?
Ru1 C22 2.195(6) . ?
Ru1 C23 2.227(6) . ?
Ru1 C24 2.191(6) . ?
Ru1 C25 2.158(6) . ?
Br1 C17 1.893(6) . ?
O1 C13 1.292(6) . ?
N1 N2 1.409(6) . ?
N1 C1 1.304(6) . ?
N2 C13 1.296(7) . ?
N3 H3 0.77(5) . ?
N3 C11 1.377(7) . ?
N3 C12 1.378(7) . ?
C1 C2 1.514(7) . ?
C1 C12 1.446(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.481(8) . ?
C5 C6 1.420(8) . ?
C5 C12 1.379(7) . ?
C6 C7 1.406(8) . ?
C6 C11 1.413(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(8) . ?
C13 C14 1.488(7) . ?
C14 C15 1.384(8) . ?
C14 C19 1.381(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(8) . ?
C17 C18 1.373(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.412(7) . ?
C20 C25 1.424(9) . ?
C20 C26 1.501(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(10) . ?
C23 C24 1.416(10) . ?
C23 C29 1.529(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.508(11) . ?
C26 C28 1.527(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
Ru1 C21 H21 128.8 . . ?
Ru1 C22 H22 130.3 . . ?
Ru1 C24 H24 129.9 . . ?
Ru1 C25 H25 128.8 . . ?
O1 Ru1 Cl1 86.51(12) . . ?
O1 Ru1 N1 76.37(15) . . ?
O1 Ru1 C20 90.53(18) . . ?
O1 Ru1 C21 119.75(19) . . ?
O1 Ru1 C22 157.3(2) . . ?
O1 Ru1 C23 151.6(2) . . ?
O1 Ru1 C24 114.4(2) . . ?
O1 Ru1 C25 89.1(2) . . ?
O1 C13 N2 126.3(5) . . ?
O1 C13 C14 116.2(5) . . ?
N1 Ru1 Cl1 85.12(12) . . ?
N1 Ru1 C20 111.72(19) . . ?
N1 Ru1 C21 94.24(19) . . ?
N1 Ru1 C22 103.4(2) . . ?
N1 Ru1 C23 131.9(2) . . ?
N1 Ru1 C24 169.1(2) . . ?
N1 Ru1 C25 147.3(2) . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C12 123.9(5) . . ?
N2 N1 Ru1 112.6(3) . . ?
N2 C13 C14 117.5(5) . . ?
N3 C11 C6 107.7(5) . . ?
N3 C11 C10 129.8(6) . . ?
N3 C12 C1 127.1(5) . . ?
N3 C12 C5 109.5(5) . . ?
C1 N1 Ru1 134.1(3) . . ?
C1 N1 N2 113.0(4) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 115.8(5) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.9(5) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.8(5) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C5 C12 C1 123.3(5) . . ?
C6 C5 C4 130.4(5) . . ?
C6 C7 H7 121.1 . . ?
C7 C6 C5 133.5(6) . . ?
C7 C6 C11 119.4(6) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.9(6) . . ?
C8 C7 C6 117.8(7) . . ?
C8 C7 H7 121.1 . . ?
C8 C9 H9 119.4 . . ?
C9 C8 H8 119.1 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.3(7) . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C10 C11 C6 122.5(5) . . ?
C11 N3 H3 127(4) . . ?
C11 N3 C12 108.6(5) . . ?
C11 C6 C5 107.1(5) . . ?
C11 C10 H10 121.4 . . ?
C12 N3 H3 121(4) . . ?
C12 C1 C2 114.9(5) . . ?
C12 C5 C4 122.5(5) . . ?
C12 C5 C6 106.9(5) . . ?
C13 O1 Ru1 111.7(3) . . ?
C13 N2 N1 110.5(4) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(5) . . ?
C14 C19 H19 119.4 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C16 H16 120.6 . . ?
C16 C15 H15 119.5 . . ?
C16 C17 Br1 119.0(5) . . ?
C16 C17 C18 121.7(5) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(6) . . ?
C18 C17 Br1 119.2(5) . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 H19 119.4 . . ?
C19 C14 C13 120.3(5) . . ?
C19 C14 C15 118.4(5) . . ?
C19 C18 H18 120.6 . . ?
C20 Ru1 Cl1 161.71(15) . . ?
C20 Ru1 C22 68.3(2) . . ?
C20 Ru1 C23 81.0(2) . . ?
C20 C21 Ru1 72.2(3) . . ?
C20 C21 H21 119.2 . . ?
C20 C25 Ru1 72.2(3) . . ?
C20 C25 H25 118.8 . . ?
C20 C26 H26 107.4 . . ?
C20 C26 C27 114.4(5) . . ?
C20 C26 C28 108.7(6) . . ?
C21 Ru1 Cl1 152.89(15) . . ?
C21 Ru1 C20 37.79(19) . . ?
C21 Ru1 C22 37.7(2) . . ?
C21 Ru1 C23 67.3(2) . . ?
C21 Ru1 C24 79.6(2) . . ?
C21 C20 Ru1 70.0(3) . . ?
C21 C20 C25 115.9(5) . . ?
C21 C20 C26 124.7(5) . . ?
C21 C22 Ru1 70.0(3) . . ?
C21 C22 H22 119.2 . . ?
C22 Ru1 Cl1 116.13(17) . . ?
C22 Ru1 C23 36.3(2) . . ?
C22 C21 Ru1 72.3(3) . . ?
C22 C21 C20 121.6(6) . . ?
C22 C21 H21 119.2 . . ?
C22 C23 Ru1 70.5(4) . . ?
C22 C23 C24 118.2(6) . . ?
C22 C23 C29 122.3(7) . . ?
C23 Ru1 Cl1 93.12(18) . . ?
C23 C22 Ru1 73.1(4) . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C23 C24 Ru1 72.7(4) . . ?
C23 C24 H24 119.8 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
C24 Ru1 Cl1 96.30(19) . . ?
C24 Ru1 C20 68.6(2) . . ?
C24 Ru1 C22 66.3(3) . . ?
C24 Ru1 C23 37.4(3) . . ?
C24 C23 Ru1 69.9(4) . . ?
C24 C23 C29 119.4(7) . . ?
C24 C25 Ru1 72.6(3) . . ?
C24 C25 C20 122.3(6) . . ?
C24 C25 H25 118.8 . . ?
C25 Ru1 Cl1 123.62(19) . . ?
C25 Ru1 C20 38.2(2) . . ?
C25 Ru1 C21 67.6(2) . . ?
C25 Ru1 C22 79.1(2) . . ?
C25 Ru1 C23 67.6(2) . . ?
C25 Ru1 C24 37.4(3) . . ?
C25 C20 Ru1 69.6(3) . . ?
C25 C20 C26 119.3(5) . . ?
C25 C24 Ru1 70.0(3) . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.8 . . ?
C26 C20 Ru1 129.0(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C27 C26 H26 107.4 . . ?
C27 C26 C28 111.1(6) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C26 H26 107.4 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C23 Ru1 129.7(5) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C13 N2 8.0(7) . . . . ?
Ru1 O1 C13 C14 -171.0(4) . . . . ?
Ru1 N1 N2 C13 -14.5(5) . . . . ?
Ru1 N1 C1 C2 -162.0(4) . . . . ?
Ru1 N1 C1 C12 16.9(8) . . . . ?
Ru1 C20 C21 C22 -55.0(5) . . . . ?
Ru1 C20 C25 C24 54.9(5) . . . . ?
Ru1 C20 C26 C27 -71.7(7) . . . . ?
Ru1 C20 C26 C28 163.4(5) . . . . ?
Ru1 C21 C22 C23 -54.1(5) . . . . ?
Ru1 C22 C23 C24 -52.9(5) . . . . ?
Ru1 C22 C23 C29 125.3(6) . . . . ?
Ru1 C23 C24 C25 -53.4(5) . . . . ?
Ru1 C24 C25 C20 -54.8(5) . . . . ?
Br1 C17 C18 C19 -177.8(6) . . . . ?
O1 C13 C14 C15 -163.7(5) . . . . ?
O1 C13 C14 C19 17.1(8) . . . . ?
N1 N2 C13 O1 4.6(8) . . . . ?
N1 N2 C13 C14 -176.5(4) . . . . ?
N1 C1 C2 C3 -166.7(5) . . . . ?
N1 C1 C12 N3 14.6(8) . . . . ?
N1 C1 C12 C5 -169.7(5) . . . . ?
N2 N1 C1 C2 11.6(7) . . . . ?
N2 N1 C1 C12 -169.5(5) . . . . ?
N2 C13 C14 C15 17.3(8) . . . . ?
N2 C13 C14 C19 -162.0(6) . . . . ?
C1 N1 N2 C13 170.5(5) . . . . ?
C1 C2 C3 C4 -46.3(8) . . . . ?
C2 C1 C12 N3 -166.4(5) . . . . ?
C2 C1 C12 C5 9.2(8) . . . . ?
C2 C3 C4 C5 52.6(7) . . . . ?
C3 C4 C5 C6 143.7(6) . . . . ?
C3 C4 C5 C12 -31.2(8) . . . . ?
C4 C5 C6 C7 5.5(12) . . . . ?
C4 C5 C6 C11 -173.9(6) . . . . ?
C4 C5 C12 N3 176.3(5) . . . . ?
C4 C5 C12 C1 0.0(9) . . . . ?
C5 C6 C7 C8 -177.3(6) . . . . ?
C5 C6 C11 N3 -3.0(6) . . . . ?
C5 C6 C11 C10 177.1(5) . . . . ?
C6 C5 C12 N3 0.3(6) . . . . ?
C6 C5 C12 C1 -176.0(5) . . . . ?
C6 C7 C8 C9 -0.8(10) . . . . ?
C7 C6 C11 N3 177.5(6) . . . . ?
C7 C6 C11 C10 -2.3(9) . . . . ?
C7 C8 C9 C10 -0.3(10) . . . . ?
C8 C9 C10 C11 0.1(10) . . . . ?
C9 C10 C11 N3 -178.6(6) . . . . ?
C9 C10 C11 C6 1.2(9) . . . . ?
C11 N3 C12 C1 173.9(5) . . . . ?
C11 N3 C12 C5 -2.2(6) . . . . ?
C11 C6 C7 C8 2.0(10) . . . . ?
C12 N3 C11 C6 3.2(6) . . . . ?
C12 N3 C11 C10 -176.9(6) . . . . ?
C12 C1 C2 C3 14.3(8) . . . . ?
C12 C5 C6 C7 -179.0(7) . . . . ?
C12 C5 C6 C11 1.6(6) . . . . ?
C13 C14 C15 C16 -178.3(6) . . . . ?
C13 C14 C19 C18 177.5(7) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C15 C14 C19 C18 -1.8(10) . . . . ?
C15 C16 C17 Br1 177.0(5) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C17 C18 C19 C14 1.2(12) . . . . ?
C19 C14 C15 C16 0.9(9) . . . . ?
C20 C21 C22 Ru1 55.0(5) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C21 C20 C25 Ru1 -54.1(4) . . . . ?
C21 C20 C25 C24 0.8(8) . . . . ?
C21 C20 C26 C27 19.8(9) . . . . ?
C21 C20 C26 C28 -105.0(7) . . . . ?
C21 C22 C23 Ru1 52.7(5) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C21 C22 C23 C29 178.1(6) . . . . ?
C22 C23 C24 Ru1 53.2(5) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C23 C24 C25 Ru1 54.6(5) . . . . ?
C23 C24 C25 C20 -0.1(9) . . . . ?
C25 C20 C21 Ru1 53.9(4) . . . . ?
C25 C20 C21 C22 -1.1(8) . . . . ?
C25 C20 C26 C27 -158.2(6) . . . . ?
C25 C20 C26 C28 76.9(7) . . . . ?
C26 C20 C21 Ru1 -124.2(5) . . . . ?
C26 C20 C21 C22 -179.2(6) . . . . ?
C26 C20 C25 Ru1 124.1(5) . . . . ?
C26 C20 C25 C24 179.0(6) . . . . ?
C29 C23 C24 Ru1 -125.1(6) . . . . ?
C29 C23 C24 C25 -178.5(6) . . . . ?

#19
#19
#19
#19 in standard setting)
_oxdiff_exptl_absorpt_empirical_details 
;
 Empirical correction (ABSPACK) includes:
 - Absorption correction using spherical harmonics
 - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.396
_oxdiff_exptl_absorpt_empirical_full_min 0.661
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
