# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_grot428
_database_code_depnum_ccdc_archive 'CCDC 2087352'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;University of California, San Diego
United States of America
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[RuCl(p-cymene)(1-ClPh-3-Pyridiltriazenide)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 Cl2 N4 Ru'
_chemical_formula_sum            'C21 H22 Cl2 N4 Ru'
_chemical_formula_weight         502.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab '

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

_cell_length_a                   7.6210(14)
_cell_length_b                   10.7471(18)
_cell_length_c                   24.768(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2028.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3318
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      25.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13185
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.42
_reflns_number_total             4182
_reflns_number_gt                3771
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0217P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         4182
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.19318(4) 0.78154(3) 0.882820(10) 0.01002(7) Uani 1 1 d . . .
Cl1 Cl 0.49101(12) 0.74612(8) 0.91008(3) 0.0139(2) Uani 1 1 d . . .
Cl2 Cl 0.41156(16) 1.25575(10) 1.09874(4) 0.0379(3) Uani 1 1 d . . .
N1 N 0.3672(4) 0.7909(3) 0.74808(10) 0.0159(7) Uani 1 1 d . . .
N2 N 0.2957(5) 0.9002(3) 0.82519(10) 0.0125(6) Uani 1 1 d . . .
N3 N 0.3251(5) 0.9995(3) 0.85562(11) 0.0147(7) Uani 1 1 d . . .
N4 N 0.2532(4) 0.9654(3) 0.90179(11) 0.0126(8) Uani 1 1 d . . .
C1 C -0.0706(5) 0.7570(3) 0.84634(13) 0.0133(9) Uani 1 1 d . . .
C2 C 0.0409(5) 0.6553(3) 0.83271(14) 0.0152(9) Uani 1 1 d . . .
H2A H 0.0562 0.6347 0.7957 0.018 Uiso 1 1 calc R . .
C3 C 0.1285(5) 0.5850(3) 0.87166(14) 0.0159(9) Uani 1 1 d . . .
H3A H 0.2023 0.5183 0.8608 0.019 Uiso 1 1 calc R . .
C4 C 0.1078(5) 0.6126(3) 0.92783(14) 0.0163(9) Uani 1 1 d . . .
C5 C 0.0014(5) 0.7116(4) 0.94217(13) 0.0163(8) Uani 1 1 d . . .
H5A H -0.0153 0.7309 0.9793 0.020 Uiso 1 1 calc R . .
C6 C -0.0829(5) 0.7847(4) 0.90217(12) 0.0156(8) Uani 1 1 d . . .
H6A H -0.1501 0.8547 0.9132 0.019 Uiso 1 1 calc R . .
C7 C -0.1691(6) 0.8326(3) 0.80505(13) 0.0189(9) Uani 1 1 d . . .
H7A H -0.2935 0.8031 0.8063 0.023 Uiso 1 1 calc R . .
C8 C -0.1065(6) 0.8134(4) 0.74663(13) 0.0279(11) Uani 1 1 d . . .
H8A H -0.1142 0.7249 0.7373 0.042 Uiso 1 1 calc R . .
H8B H 0.0154 0.8413 0.7432 0.042 Uiso 1 1 calc R . .
H8C H -0.1809 0.8617 0.7221 0.042 Uiso 1 1 calc R . .
C9 C -0.1738(7) 0.9729(3) 0.81820(16) 0.0297(11) Uani 1 1 d . . .
H9A H -0.2345 0.9858 0.8526 0.044 Uiso 1 1 calc R . .
H9B H -0.2364 1.0172 0.7895 0.044 Uiso 1 1 calc R . .
H9C H -0.0536 1.0047 0.8208 0.044 Uiso 1 1 calc R . .
C10 C 0.2093(6) 0.5390(4) 0.96955(15) 0.0247(10) Uani 1 1 d . . .
H10A H 0.1796 0.4506 0.9663 0.037 Uiso 1 1 calc R . .
H10B H 0.1785 0.5685 1.0058 0.037 Uiso 1 1 calc R . .
H10C H 0.3354 0.5502 0.9636 0.037 Uiso 1 1 calc R . .
C11 C 0.4221(5) 0.7905(4) 0.69649(12) 0.0164(8) Uani 1 1 d . . .
H11A H 0.4311 0.7126 0.6786 0.020 Uiso 1 1 calc R . .
C12 C 0.4663(5) 0.8959(3) 0.66791(13) 0.0155(9) Uani 1 1 d . . .
H12A H 0.5055 0.8901 0.6316 0.019 Uiso 1 1 calc R . .
C13 C 0.4525(6) 1.0101(4) 0.69302(14) 0.0181(9) Uani 1 1 d . . .
H13A H 0.4814 1.0844 0.6743 0.022 Uiso 1 1 calc R . .
C14 C 0.3959(5) 1.0142(3) 0.74602(13) 0.0162(9) Uani 1 1 d . . .
H14A H 0.3845 1.0914 0.7644 0.019 Uiso 1 1 calc R . .
C15 C 0.3563(5) 0.9035(3) 0.77167(13) 0.0109(8) Uani 1 1 d . . .
C16 C 0.2858(5) 1.0400(3) 0.94734(13) 0.0130(8) Uani 1 1 d . . .
C17 C 0.3692(5) 1.1558(4) 0.94397(14) 0.0184(9) Uani 1 1 d . . .
H17A H 0.4014 1.1890 0.9098 0.022 Uiso 1 1 calc R . .
C18 C 0.4044(5) 1.2216(4) 0.99080(13) 0.0199(8) Uani 1 1 d . . .
H18A H 0.4614 1.3001 0.9888 0.024 Uiso 1 1 calc R . .
C19 C 0.3572(5) 1.1737(4) 1.04040(14) 0.0219(10) Uani 1 1 d . . .
C20 C 0.2730(5) 1.0603(3) 1.04401(14) 0.0169(9) Uani 1 1 d . . .
H20A H 0.2407 1.0279 1.0783 0.020 Uiso 1 1 calc R . .
C21 C 0.2357(5) 0.9936(3) 0.99722(13) 0.0139(9) Uani 1 1 d . . .
H21A H 0.1759 0.9162 0.9995 0.017 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 N2 2.067(3) . ?
Ru1 N4 2.081(3) . ?
Ru1 C6 2.158(4) . ?
Ru1 C2 2.174(4) . ?
Ru1 C3 2.187(4) . ?
Ru1 C5 2.205(4) . ?
Ru1 C1 2.219(4) . ?
Ru1 C4 2.228(4) . ?
Ru1 Cl1 2.3985(10) . ?
Cl2 C19 1.743(4) . ?
N1 C11 1.344(4) . ?
N1 C15 1.346(5) . ?
N2 N3 1.325(4) . ?
N2 C15 1.404(4) . ?
N3 N4 1.320(4) . ?
N4 C16 1.407(4) . ?
C1 C6 1.418(4) . ?
C1 C2 1.425(5) . ?
C1 C7 1.507(5) . ?
C2 C3 1.396(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.431(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(5) . ?
C4 C10 1.514(5) . ?
C5 C6 1.418(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.537(5) . ?
C7 C9 1.543(5) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.378(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C16 C21 1.386(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(5) . ?
C20 C21 1.392(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N4 59.16(11) . . ?
N2 Ru1 C6 120.79(14) . . ?
N4 Ru1 C6 98.58(14) . . ?
N2 Ru1 C2 101.09(12) . . ?
N4 Ru1 C2 146.96(13) . . ?
C6 Ru1 C2 67.44(14) . . ?
N2 Ru1 C3 126.43(12) . . ?
N4 Ru1 C3 174.21(12) . . ?
C6 Ru1 C3 79.83(15) . . ?
C2 Ru1 C3 37.33(13) . . ?
N2 Ru1 C5 157.08(14) . . ?
N4 Ru1 C5 108.58(13) . . ?
C6 Ru1 C5 37.92(13) . . ?
C2 Ru1 C5 79.29(13) . . ?
C3 Ru1 C5 66.77(14) . . ?
N2 Ru1 C1 97.72(12) . . ?
N4 Ru1 C1 113.80(12) . . ?
C6 Ru1 C1 37.76(12) . . ?
C2 Ru1 C1 37.83(13) . . ?
C3 Ru1 C1 68.27(14) . . ?
C5 Ru1 C1 68.33(13) . . ?
N2 Ru1 C4 163.46(13) . . ?
N4 Ru1 C4 136.45(12) . . ?
C6 Ru1 C4 67.48(15) . . ?
C2 Ru1 C4 67.75(13) . . ?
C3 Ru1 C4 37.82(13) . . ?
C5 Ru1 C4 36.39(14) . . ?
C1 Ru1 C4 80.93(14) . . ?
N2 Ru1 Cl1 86.26(10) . . ?
N4 Ru1 Cl1 83.06(9) . . ?
C6 Ru1 Cl1 149.61(9) . . ?
C2 Ru1 Cl1 124.53(11) . . ?
C3 Ru1 Cl1 95.49(11) . . ?
C5 Ru1 Cl1 112.67(10) . . ?
C1 Ru1 Cl1 162.33(9) . . ?
C4 Ru1 Cl1 90.36(11) . . ?
C11 N1 C15 115.7(3) . . ?
N3 N2 C15 117.4(3) . . ?
N3 N2 Ru1 99.67(19) . . ?
C15 N2 Ru1 142.3(2) . . ?
N4 N3 N2 101.5(3) . . ?
N3 N4 C16 117.6(3) . . ?
N3 N4 Ru1 99.17(19) . . ?
C16 N4 Ru1 139.6(2) . . ?
C6 C1 C2 115.6(3) . . ?
C6 C1 C7 121.1(3) . . ?
C2 C1 C7 123.4(3) . . ?
C6 C1 Ru1 68.8(2) . . ?
C2 C1 Ru1 69.4(2) . . ?
C7 C1 Ru1 131.6(3) . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 Ru1 71.8(2) . . ?
C1 C2 Ru1 72.8(2) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
Ru1 C2 H2A 129.1 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 Ru1 70.8(2) . . ?
C4 C3 Ru1 72.6(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
Ru1 C3 H3A 129.1 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C10 121.7(3) . . ?
C3 C4 C10 119.9(4) . . ?
C5 C4 Ru1 70.9(2) . . ?
C3 C4 Ru1 69.5(2) . . ?
C10 C4 Ru1 128.2(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 Ru1 72.7(2) . . ?
C6 C5 Ru1 69.27(19) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
Ru1 C5 H5A 131.2 . . ?
C1 C6 C5 122.3(4) . . ?
C1 C6 Ru1 73.5(2) . . ?
C5 C6 Ru1 72.8(2) . . ?
C1 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
Ru1 C6 H6A 127.0 . . ?
C1 C7 C8 114.3(3) . . ?
C1 C7 C9 113.3(3) . . ?
C8 C7 C9 109.7(3) . . ?
C1 C7 H7A 106.3 . . ?
C8 C7 H7A 106.3 . . ?
C9 C7 H7A 106.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 124.2(4) . . ?
N1 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C15 C14 C13 118.5(4) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
N1 C15 C14 124.1(3) . . ?
N1 C15 N2 114.0(3) . . ?
C14 C15 N2 121.8(3) . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 N4 117.4(3) . . ?
C17 C16 N4 122.7(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 Cl2 119.2(3) . . ?
C20 C19 Cl2 120.2(3) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C16 C21 C20 120.0(4) . . ?
C16 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?

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
N4 Ru1 N2 N3 4.8(2) . . . . ?
C6 Ru1 N2 N3 85.9(3) . . . . ?
C2 Ru1 N2 N3 156.1(2) . . . . ?
C3 Ru1 N2 N3 -173.4(2) . . . . ?
C5 Ru1 N2 N3 67.4(4) . . . . ?
C1 Ru1 N2 N3 117.9(2) . . . . ?
C4 Ru1 N2 N3 -157.9(4) . . . . ?
Cl1 Ru1 N2 N3 -79.4(2) . . . . ?
N4 Ru1 N2 C15 175.1(5) . . . . ?
C6 Ru1 N2 C15 -103.7(4) . . . . ?
C2 Ru1 N2 C15 -33.5(5) . . . . ?
C3 Ru1 N2 C15 -3.1(5) . . . . ?
C5 Ru1 N2 C15 -122.2(4) . . . . ?
C1 Ru1 N2 C15 -71.7(4) . . . . ?
C4 Ru1 N2 C15 12.4(8) . . . . ?
Cl1 Ru1 N2 C15 91.0(4) . . . . ?
C15 N2 N3 N4 -180.0(3) . . . . ?
Ru1 N2 N3 N4 -6.6(3) . . . . ?
N2 N3 N4 C16 169.2(3) . . . . ?
N2 N3 N4 Ru1 6.5(3) . . . . ?
N2 Ru1 N4 N3 -4.8(2) . . . . ?
C6 Ru1 N4 N3 -125.6(2) . . . . ?
C2 Ru1 N4 N3 -64.3(3) . . . . ?
C3 Ru1 N4 N3 160.8(13) . . . . ?
C5 Ru1 N4 N3 -163.4(2) . . . . ?
C1 Ru1 N4 N3 -89.5(2) . . . . ?
C4 Ru1 N4 N3 168.2(2) . . . . ?
Cl1 Ru1 N4 N3 85.0(2) . . . . ?
N2 Ru1 N4 C16 -160.7(5) . . . . ?
C6 Ru1 N4 C16 78.5(4) . . . . ?
C2 Ru1 N4 C16 139.8(4) . . . . ?
C3 Ru1 N4 C16 4.8(16) . . . . ?
C5 Ru1 N4 C16 40.7(4) . . . . ?
C1 Ru1 N4 C16 114.6(4) . . . . ?
C4 Ru1 N4 C16 12.3(5) . . . . ?
Cl1 Ru1 N4 C16 -70.9(4) . . . . ?
N2 Ru1 C1 C6 -132.0(2) . . . . ?
N4 Ru1 C1 C6 -72.3(2) . . . . ?
C2 Ru1 C1 C6 129.9(3) . . . . ?
C3 Ru1 C1 C6 101.8(2) . . . . ?
C5 Ru1 C1 C6 29.2(2) . . . . ?
C4 Ru1 C1 C6 64.7(2) . . . . ?
Cl1 Ru1 C1 C6 126.0(3) . . . . ?
N2 Ru1 C1 C2 98.2(2) . . . . ?
N4 Ru1 C1 C2 157.79(19) . . . . ?
C6 Ru1 C1 C2 -129.9(3) . . . . ?
C3 Ru1 C1 C2 -28.08(19) . . . . ?
C5 Ru1 C1 C2 -100.7(2) . . . . ?
C4 Ru1 C1 C2 -65.2(2) . . . . ?
Cl1 Ru1 C1 C2 -3.9(4) . . . . ?
N2 Ru1 C1 C7 -18.7(3) . . . . ?
N4 Ru1 C1 C7 41.0(4) . . . . ?
C6 Ru1 C1 C7 113.3(4) . . . . ?
C2 Ru1 C1 C7 -116.8(4) . . . . ?
C3 Ru1 C1 C7 -144.9(4) . . . . ?
C5 Ru1 C1 C7 142.5(4) . . . . ?
C4 Ru1 C1 C7 178.0(3) . . . . ?
Cl1 Ru1 C1 C7 -120.7(3) . . . . ?
C6 C1 C2 C3 1.8(5) . . . . ?
C7 C1 C2 C3 -178.8(4) . . . . ?
Ru1 C1 C2 C3 54.3(3) . . . . ?
C6 C1 C2 Ru1 -52.5(3) . . . . ?
C7 C1 C2 Ru1 127.0(3) . . . . ?
N2 Ru1 C2 C3 137.8(2) . . . . ?
N4 Ru1 C2 C3 -173.2(2) . . . . ?
C6 Ru1 C2 C3 -103.3(2) . . . . ?
C5 Ru1 C2 C3 -65.5(2) . . . . ?
C1 Ru1 C2 C3 -133.9(3) . . . . ?
C4 Ru1 C2 C3 -29.4(2) . . . . ?
Cl1 Ru1 C2 C3 44.7(2) . . . . ?
N2 Ru1 C2 C1 -88.3(2) . . . . ?
N4 Ru1 C2 C1 -39.4(3) . . . . ?
C6 Ru1 C2 C1 30.6(2) . . . . ?
C3 Ru1 C2 C1 133.9(3) . . . . ?
C5 Ru1 C2 C1 68.3(2) . . . . ?
C4 Ru1 C2 C1 104.4(2) . . . . ?
Cl1 Ru1 C2 C1 178.58(15) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
Ru1 C2 C3 C4 55.2(3) . . . . ?
C1 C2 C3 Ru1 -54.7(3) . . . . ?
N2 Ru1 C3 C2 -55.0(3) . . . . ?
N4 Ru1 C3 C2 140.5(13) . . . . ?
C6 Ru1 C3 C2 65.9(2) . . . . ?
C5 Ru1 C3 C2 103.3(3) . . . . ?
C1 Ru1 C3 C2 28.4(2) . . . . ?
C4 Ru1 C3 C2 132.1(4) . . . . ?
Cl1 Ru1 C3 C2 -144.4(2) . . . . ?
N2 Ru1 C3 C4 172.9(2) . . . . ?
N4 Ru1 C3 C4 8.3(15) . . . . ?
C6 Ru1 C3 C4 -66.2(2) . . . . ?
C2 Ru1 C3 C4 -132.1(4) . . . . ?
C5 Ru1 C3 C4 -28.9(2) . . . . ?
C1 Ru1 C3 C4 -103.7(3) . . . . ?
Cl1 Ru1 C3 C4 83.5(2) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
Ru1 C3 C4 C5 53.3(3) . . . . ?
C2 C3 C4 C10 -177.5(4) . . . . ?
Ru1 C3 C4 C10 -123.1(4) . . . . ?
C2 C3 C4 Ru1 -54.4(3) . . . . ?
N2 Ru1 C4 C5 -152.1(4) . . . . ?
N4 Ru1 C4 C5 49.6(3) . . . . ?
C6 Ru1 C4 C5 -28.7(2) . . . . ?
C2 Ru1 C4 C5 -102.5(2) . . . . ?
C3 Ru1 C4 C5 -131.6(4) . . . . ?
C1 Ru1 C4 C5 -65.6(2) . . . . ?
Cl1 Ru1 C4 C5 129.9(2) . . . . ?
N2 Ru1 C4 C3 -20.5(6) . . . . ?
N4 Ru1 C4 C3 -178.8(2) . . . . ?
C6 Ru1 C4 C3 102.9(3) . . . . ?
C2 Ru1 C4 C3 29.1(2) . . . . ?
C5 Ru1 C4 C3 131.6(4) . . . . ?
C1 Ru1 C4 C3 66.0(2) . . . . ?
Cl1 Ru1 C4 C3 -98.5(2) . . . . ?
N2 Ru1 C4 C10 92.0(6) . . . . ?
N4 Ru1 C4 C10 -66.2(4) . . . . ?
C6 Ru1 C4 C10 -144.6(4) . . . . ?
C2 Ru1 C4 C10 141.6(4) . . . . ?
C3 Ru1 C4 C10 112.6(5) . . . . ?
C5 Ru1 C4 C10 -115.8(4) . . . . ?
C1 Ru1 C4 C10 178.6(4) . . . . ?
Cl1 Ru1 C4 C10 14.1(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C10 C4 C5 C6 175.6(3) . . . . ?
Ru1 C4 C5 C6 51.9(3) . . . . ?
C3 C4 C5 Ru1 -52.7(3) . . . . ?
C10 C4 C5 Ru1 123.7(4) . . . . ?
N2 Ru1 C5 C4 160.0(3) . . . . ?
N4 Ru1 C5 C4 -146.4(2) . . . . ?
C6 Ru1 C5 C4 133.7(3) . . . . ?
C2 Ru1 C5 C4 66.9(2) . . . . ?
C3 Ru1 C5 C4 29.9(2) . . . . ?
C1 Ru1 C5 C4 104.7(2) . . . . ?
Cl1 Ru1 C5 C4 -56.3(2) . . . . ?
N2 Ru1 C5 C6 26.3(4) . . . . ?
N4 Ru1 C5 C6 79.9(2) . . . . ?
C2 Ru1 C5 C6 -66.9(2) . . . . ?
C3 Ru1 C5 C6 -103.8(2) . . . . ?
C1 Ru1 C5 C6 -29.0(2) . . . . ?
C4 Ru1 C5 C6 -133.7(3) . . . . ?
Cl1 Ru1 C5 C6 170.02(19) . . . . ?
C2 C1 C6 C5 -3.7(5) . . . . ?
C7 C1 C6 C5 176.9(3) . . . . ?
Ru1 C1 C6 C5 -56.4(3) . . . . ?
C2 C1 C6 Ru1 52.8(3) . . . . ?
C7 C1 C6 Ru1 -126.7(3) . . . . ?
C4 C5 C6 C1 3.3(6) . . . . ?
Ru1 C5 C6 C1 56.7(3) . . . . ?
C4 C5 C6 Ru1 -53.4(3) . . . . ?
N2 Ru1 C6 C1 59.1(3) . . . . ?
N4 Ru1 C6 C1 118.2(2) . . . . ?
C2 Ru1 C6 C1 -30.6(2) . . . . ?
C3 Ru1 C6 C1 -67.5(2) . . . . ?
C5 Ru1 C6 C1 -132.5(4) . . . . ?
C4 Ru1 C6 C1 -104.9(3) . . . . ?
Cl1 Ru1 C6 C1 -150.96(16) . . . . ?
N2 Ru1 C6 C5 -168.4(2) . . . . ?
N4 Ru1 C6 C5 -109.3(2) . . . . ?
C2 Ru1 C6 C5 101.9(3) . . . . ?
C3 Ru1 C6 C5 65.0(2) . . . . ?
C1 Ru1 C6 C5 132.5(4) . . . . ?
C4 Ru1 C6 C5 27.7(2) . . . . ?
Cl1 Ru1 C6 C5 -18.4(4) . . . . ?
C6 C1 C7 C8 165.1(4) . . . . ?
C2 C1 C7 C8 -14.3(5) . . . . ?
Ru1 C1 C7 C8 76.8(4) . . . . ?
C6 C1 C7 C9 38.4(5) . . . . ?
C2 C1 C7 C9 -141.0(4) . . . . ?
Ru1 C1 C7 C9 -49.9(5) . . . . ?
C15 N1 C11 C12 0.1(6) . . . . ?
N1 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C11 N1 C15 C14 0.6(5) . . . . ?
C11 N1 C15 N2 179.0(3) . . . . ?
C13 C14 C15 N1 -0.8(6) . . . . ?
C13 C14 C15 N2 -179.1(4) . . . . ?
N3 N2 C15 N1 162.3(3) . . . . ?
Ru1 N2 C15 N1 -7.0(6) . . . . ?
N3 N2 C15 C14 -19.3(5) . . . . ?
Ru1 N2 C15 C14 171.5(3) . . . . ?
N3 N4 C16 C21 -169.4(3) . . . . ?
Ru1 N4 C16 C21 -16.5(6) . . . . ?
N3 N4 C16 C17 9.1(6) . . . . ?
Ru1 N4 C16 C17 162.0(3) . . . . ?
C21 C16 C17 C18 1.5(6) . . . . ?
N4 C16 C17 C18 -177.0(4) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C17 C18 C19 Cl2 177.3(3) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
Cl2 C19 C20 C21 -177.8(3) . . . . ?
C17 C16 C21 C20 -1.9(6) . . . . ?
N4 C16 C21 C20 176.6(3) . . . . ?
C19 C20 C21 C16 1.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_vm1285-165-1
_database_code_depnum_ccdc_archive 'CCDC 2087431'
loop_
_audit_author_name
_audit_author_address
'Gerardo Aguirre'
;Tecnologico Nacional de Mexico, Instituto Tecnologico de Tijuana
Mexico
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-05-21
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            RuCl-triazenide-Quinoline
_chemical_name_systematic        
'[RuCl(1-ClPh-3-quinolinetriazenide)(p-cymene)]'
_chemical_formula_moiety         'C25 H24 Cl2 N4 Ru'
_chemical_formula_sum            'C25 H24 Cl2 N4 Ru'
_chemical_formula_weight         552.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNClRu
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'
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'

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

_cell_length_a                   7.96150(10)
_cell_length_b                   11.85520(10)
_cell_length_c                   25.7291(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2428.45(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    293.4(3)
_cell_measurement_theta_max      70.7000
_cell_measurement_theta_min      1.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense red'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12917
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.808
_diffrn_reflns_theta_min         3.436
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.4(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1970
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  92.00   1.00    1.00    --    0.00  57.00 -90.00  134
  2  ω     85.00 149.00   1.00    1.00    --   54.67 148.00  59.00   64
  3  ω     97.00 146.00   1.00    1.00    --   54.67 125.00  30.00   49
  4  ω    -39.00 149.00   1.00    1.00    --   54.67  19.00 -30.00  188
  5  ω     61.00 146.00   1.00    1.00    --  109.35 178.00   0.00   85
  6  ω     18.00 109.00   1.00    1.00    --  109.35-111.00-180.00   91
  7  ω     63.00 178.00   1.00    1.00    --  109.35  38.00-180.00  115
  8  ω    103.00 178.00   1.00    1.00    --  109.35  77.00 -90.00   75
  9  ω    104.00 178.00   1.00    1.00    --  109.35 111.00 150.00   74
 10  ω    -99.00 -37.00   1.00    1.00    --    0.00 178.00   0.00   62
 11  ω     97.00 146.00   1.00    1.00    --   54.67 125.00-150.00   49
 12  ω      8.00 145.00   1.00    1.00    --   54.67  38.00 120.00  137
 13  ω     65.00 165.00   1.00    1.00    --  109.35  64.00  90.00  100
 14  ω     68.00 178.00   1.00    1.00    --  109.35  50.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016842000
_diffrn_orient_matrix_UB_12      -0.1050049000
_diffrn_orient_matrix_UB_13      -0.0352662000
_diffrn_orient_matrix_UB_21      0.0297828000
_diffrn_orient_matrix_UB_22      -0.0758028000
_diffrn_orient_matrix_UB_23      0.0477567000
_diffrn_orient_matrix_UB_31      -0.1911779000
_diffrn_orient_matrix_UB_32      -0.0108686000
_diffrn_orient_matrix_UB_33      0.0077666000
_diffrn_oxdiff_digest_frames     
;
01d92df16dda85d01b6f0379dc97f7ab5100038fb3e
;
_diffrn_oxdiff_digest_hkl        
;
01a8c8aaf50dfcc49b41bde9334e1f277ce5b0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.692
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                4357
_reflns_number_total             4509
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 1719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.043
_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)+(0.0490P)²+0.2080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0787
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0589(7) 0.3129(3) 0.39258(16) 0.0352(10) Uani 1 1 d . . . . .
C2 C -0.0253(8) 0.2151(4) 0.41166(18) 0.0446(12) Uani 1 1 d . . . . .
H2 H -0.060490 0.211147 0.446084 0.054 Uiso 1 1 calc R . . . .
C3 C -0.0527(8) 0.1294(4) 0.3791(2) 0.0488(13) Uani 1 1 d . . . . .
H3 H -0.108138 0.065261 0.390932 0.059 Uiso 1 1 calc R . . . .
C4 C 0.0020(7) 0.1350(4) 0.32648(18) 0.0421(11) Uani 1 1 d . . . . .
C5 C -0.0197(8) 0.0476(4) 0.2900(2) 0.0566(15) Uani 1 1 d . . . . .
H5 H -0.075378 -0.017867 0.300006 0.068 Uiso 1 1 calc R . . . .
C6 C 0.0390(9) 0.0568(5) 0.2406(2) 0.0635(17) Uani 1 1 d . . . . .
H6 H 0.022708 -0.001402 0.216966 0.076 Uiso 1 1 calc R . . . .
C7 C 0.1239(9) 0.1547(5) 0.2258(2) 0.0641(17) Uani 1 1 d . . . . .
H7 H 0.166769 0.160334 0.192298 0.077 Uiso 1 1 calc R . . . .
C8 C 0.1453(8) 0.2427(4) 0.25991(18) 0.0516(14) Uani 1 1 d . . . . .
H8 H 0.200356 0.307734 0.249063 0.062 Uiso 1 1 calc R . . . .
C9 C 0.0841(7) 0.2350(4) 0.31132(17) 0.0391(11) Uani 1 1 d . . . . .
C10 C 0.0852(7) 0.5025(4) 0.54842(16) 0.0382(10) Uani 1 1 d . . . . .
C11 C 0.1509(7) 0.5984(4) 0.57167(17) 0.0430(10) Uani 1 1 d . . . . .
H11 H 0.213014 0.649247 0.551977 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1245(7) 0.6190(5) 0.62418(19) 0.0527(14) Uani 1 1 d . . . . .
H12 H 0.168801 0.683169 0.639787 0.063 Uiso 1 1 calc R . . . .
C13 C 0.0325(9) 0.5436(6) 0.65265(19) 0.0626(16) Uani 1 1 d . . . . .
C14 C -0.0341(8) 0.4467(6) 0.63046(19) 0.0609(15) Uani 1 1 d . . . . .
H14 H -0.093793 0.395489 0.650675 0.073 Uiso 1 1 calc R . . . .
C15 C -0.0109(8) 0.4272(5) 0.57819(19) 0.0529(12) Uani 1 1 d . . . . .
H15 H -0.059027 0.364226 0.562618 0.063 Uiso 1 1 calc R . . . .
C16 C 0.4339(7) 0.5342(4) 0.39835(19) 0.0419(11) Uani 1 1 d . . . . .
C17 C 0.3323(7) 0.5718(4) 0.35644(16) 0.0451(11) Uani 1 1 d . . . . .
H17 H 0.323873 0.527742 0.326643 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2444(8) 0.6740(4) 0.3592(2) 0.0519(13) Uani 1 1 d . . . . .
H18 H 0.178479 0.696481 0.331175 0.062 Uiso 1 1 calc R . . . .
C19 C 0.2542(8) 0.7443(4) 0.4042(2) 0.0538(14) Uani 1 1 d . . . . .
C20 C 0.3554(8) 0.7081(5) 0.4452(2) 0.0525(14) Uani 1 1 d . . . . .
H20 H 0.366377 0.752765 0.474760 0.063 Uiso 1 1 calc R . . . .
C21 C 0.4414(7) 0.6037(5) 0.4422(2) 0.0473(13) Uani 1 1 d . . . . .
H21 H 0.505285 0.580529 0.470542 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5178(8) 0.4181(5) 0.3945(3) 0.0628(15) Uani 1 1 d . . . . .
H22 H 0.430716 0.365068 0.383268 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5810(11) 0.3762(6) 0.4467(3) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.665892 0.426598 0.459486 0.132 Uiso 1 1 calc GR . . . .
H23B H 0.627679 0.302095 0.442703 0.132 Uiso 1 1 calc GR . . . .
H23C H 0.489347 0.373553 0.470918 0.132 Uiso 1 1 calc GR . . . .
C24 C 0.6521(9) 0.4173(6) 0.3530(2) 0.0752(19) Uani 1 1 d . . . . .
H24A H 0.750217 0.455642 0.365538 0.113 Uiso 1 1 calc GR . . . .
H24B H 0.610930 0.454896 0.322472 0.113 Uiso 1 1 calc GR . . . .
H24C H 0.680469 0.340754 0.344458 0.113 Uiso 1 1 calc GR . . . .
C25 C 0.1534(11) 0.8510(5) 0.4072(3) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.035923 0.832852 0.407740 0.138 Uiso 1 1 calc GR . . . .
H25B H 0.177440 0.897095 0.377431 0.138 Uiso 1 1 calc GR . . . .
H25C H 0.182415 0.891281 0.438282 0.138 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.10796(16) 0.62920(10) 0.42965(5) 0.0472(3) Uani 1 1 d . . . . .
Cl2 Cl -0.0088(3) 0.5708(2) 0.71781(6) 0.1090(8) Uani 1 1 d . . . . .
N1 N 0.1163(6) 0.4848(3) 0.49535(14) 0.0388(9) Uani 1 1 d . . . . .
N2 N 0.0618(6) 0.3913(3) 0.47491(14) 0.0392(9) Uani 1 1 d . . . . .
N3 N 0.0956(5) 0.4041(3) 0.42518(14) 0.0365(8) Uani 1 1 d . . . . .
N4 N 0.1119(5) 0.3239(3) 0.34430(14) 0.0384(9) Uani 1 1 d . . . . .
Ru01 Ru 0.18003(5) 0.57023(3) 0.42656(2) 0.03385(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.426(6) . ?
C1 N3 1.399(5) . ?
C1 N4 1.319(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.335(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.424(7) . ?
C4 C5 1.408(7) . ?
C4 C9 1.409(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.413(6) . ?
C9 N4 1.371(6) . ?
C10 C11 1.387(7) . ?
C10 C15 1.403(7) . ?
C10 N1 1.403(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(8) . ?
C13 C14 1.388(9) . ?
C13 Cl2 1.738(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.420(7) . ?
C16 C21 1.400(7) . ?
C16 C22 1.533(7) . ?
C16 Ru01 2.190(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.401(7) . ?
C17 Ru01 2.173(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.430(8) . ?
C18 Ru01 2.187(5) . ?
C19 C20 1.395(8) . ?
C19 C25 1.500(8) . ?
C19 Ru01 2.222(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.416(8) . ?
C20 Ru01 2.202(5) . ?
C21 H21 0.9300 . ?
C21 Ru01 2.156(5) . ?
C22 H22 0.9800 . ?
C22 C23 1.516(10) . ?
C22 C24 1.513(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
Cl1 Ru01 2.3984(13) . ?
N1 N2 1.301(5) . ?
N1 Ru01 2.101(4) . ?
N2 N3 1.316(5) . ?
N3 Ru01 2.082(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
N3 C1 C2 121.3(4) . . ?
N4 C1 C2 123.7(4) . . ?
N4 C1 N3 114.9(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 124.1(5) . . ?
C5 C4 C9 119.5(5) . . ?
C9 C4 C3 116.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(5) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(5) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 118.2(4) . . ?
N4 C9 C4 123.4(4) . . ?
N4 C9 C8 118.3(4) . . ?
C11 C10 C15 119.4(4) . . ?
C11 C10 N1 118.4(4) . . ?
C15 C10 N1 122.2(4) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 121.6(5) . . ?
C12 C13 Cl2 119.8(5) . . ?
C14 C13 Cl2 118.5(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C22 118.8(5) . . ?
C17 C16 Ru01 70.4(3) . . ?
C21 C16 C17 116.8(5) . . ?
C21 C16 C22 124.2(5) . . ?
C21 C16 Ru01 69.9(3) . . ?
C22 C16 Ru01 126.8(4) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 Ru01 71.6(3) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C18 C17 Ru01 71.8(3) . . ?
Ru01 C17 H17 129.8 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(5) . . ?
C17 C18 Ru01 70.7(3) . . ?
C19 C18 H18 119.4 . . ?
C19 C18 Ru01 72.4(3) . . ?
Ru01 C18 H18 130.0 . . ?
C18 C19 C25 120.2(6) . . ?
C18 C19 Ru01 69.7(3) . . ?
C20 C19 C18 117.8(5) . . ?
C20 C19 C25 122.0(6) . . ?
C20 C19 Ru01 70.9(3) . . ?
C25 C19 Ru01 128.9(4) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 Ru01 72.4(3) . . ?
C21 C20 H20 119.8 . . ?
C21 C20 Ru01 69.3(3) . . ?
Ru01 C20 H20 131.4 . . ?
C16 C21 C20 122.6(5) . . ?
C16 C21 H21 118.7 . . ?
C16 C21 Ru01 72.5(3) . . ?
C20 C21 H21 118.7 . . ?
C20 C21 Ru01 72.8(3) . . ?
Ru01 C21 H21 128.3 . . ?
C16 C22 H22 106.7 . . ?
C23 C22 C16 112.4(5) . . ?
C23 C22 H22 106.7 . . ?
C24 C22 C16 111.0(5) . . ?
C24 C22 H22 106.7 . . ?
C24 C22 C23 112.9(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 N1 Ru01 142.2(3) . . ?
N2 N1 C10 117.5(4) . . ?
N2 N1 Ru01 98.7(3) . . ?
N1 N2 N3 103.1(3) . . ?
C1 N3 Ru01 144.0(3) . . ?
N2 N3 C1 116.8(4) . . ?
N2 N3 Ru01 99.1(3) . . ?
C1 N4 C9 117.1(4) . . ?
C16 Ru01 C19 81.4(2) . . ?
C16 Ru01 C20 68.4(2) . . ?
C16 Ru01 Cl1 161.87(13) . . ?
C17 Ru01 C16 37.98(18) . . ?
C17 Ru01 C18 37.5(2) . . ?
C17 Ru01 C19 68.2(2) . . ?
C17 Ru01 C20 79.72(19) . . ?
C17 Ru01 Cl1 123.93(14) . . ?
C18 Ru01 C16 68.3(2) . . ?
C18 Ru01 C19 37.9(2) . . ?
C18 Ru01 C20 66.9(2) . . ?
C18 Ru01 Cl1 94.95(16) . . ?
C19 Ru01 Cl1 89.54(17) . . ?
C20 Ru01 C19 36.8(2) . . ?
C20 Ru01 Cl1 112.48(16) . . ?
C21 Ru01 C16 37.56(19) . . ?
C21 Ru01 C17 67.40(19) . . ?
C21 Ru01 C18 79.6(2) . . ?
C21 Ru01 C19 67.7(2) . . ?
C21 Ru01 C20 37.9(2) . . ?
C21 Ru01 Cl1 149.60(15) . . ?
N1 Ru01 C16 114.09(18) . . ?
N1 Ru01 C17 146.92(17) . . ?
N1 Ru01 C18 174.58(18) . . ?
N1 Ru01 C19 136.85(18) . . ?
N1 Ru01 C20 109.08(18) . . ?
N1 Ru01 C21 99.46(18) . . ?
N1 Ru01 Cl1 83.20(12) . . ?
N3 Ru01 C16 96.17(17) . . ?
N3 Ru01 C17 100.01(17) . . ?
N3 Ru01 C18 126.46(18) . . ?
N3 Ru01 C19 163.79(18) . . ?
N3 Ru01 C20 155.6(2) . . ?
N3 Ru01 C21 119.27(19) . . ?
N3 Ru01 Cl1 88.16(12) . . ?
N3 Ru01 N1 58.69(14) . . ?

_olex2_date_sample_data_collection 2021-05-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.687
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone-d6'
####################################################################### 
# 
# 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_vale
_database_code_depnum_ccdc_archive 'CCDC 2284161'
loop_
_audit_author_name
_audit_author_address
'Gerardo Aguirre'
;Tecnologico Nacional de Mexico
Mexico
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 Cl2 N4 Ru'
_chemical_formula_sum            'C21 H22 Cl2 N4 Ru'
_chemical_formula_weight         502.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H22N4Cl2Ru
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.5077(12)
_cell_length_b                   7.6529(3)
_cell_length_c                   26.1253(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4100.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2490
_cell_measurement_theta_min      3.6580
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.489
_diffrn_reflns_theta_min         3.364
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1970
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  31.00   1.00  109.01    --  -10.19 -99.00 -90.00   46
  2  ω    -62.00  27.00   1.00  109.01    --   10.98 -57.00 -90.00   89
  3  ω    -30.00  57.00   1.00  109.01    --   10.98  19.00 -90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221736000
_diffrn_orient_matrix_UB_12      0.0104615000
_diffrn_orient_matrix_UB_13      0.0205963000
_diffrn_orient_matrix_UB_21      -0.0258640000
_diffrn_orient_matrix_UB_22      -0.0124103000
_diffrn_orient_matrix_UB_23      0.0176286000
_diffrn_orient_matrix_UB_31      0.0060665000
_diffrn_orient_matrix_UB_32      -0.0913182000
_diffrn_orient_matrix_UB_33      -0.0000509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3857
_reflns_number_total             5198
_reflns_odcompleteness_completeness 99.54
_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_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.077
_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)+(0.0280P)²+2.8652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_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 0.46999(2) 0.62408(3) 0.64666(2) 0.02903(8) Uani 1 1 d . . . . .
Cl1 Cl 0.26246(6) 1.08244(14) 0.38459(4) 0.0669(3) Uani 1 1 d . . . . .
Cl2 Cl 0.49985(4) 0.91916(9) 0.66817(3) 0.04034(19) Uani 1 1 d . . . . .
N1 N 0.41918(12) 0.7684(3) 0.55165(10) 0.0363(6) Uani 1 1 d . . . . .
N2 N 0.40360(12) 0.7432(3) 0.59873(10) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.34725(12) 0.7998(3) 0.61840(10) 0.0390(6) Uani 1 1 d . . . . .
N4 N 0.39026(11) 0.6701(3) 0.69271(10) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.37577(15) 0.8466(3) 0.51611(12) 0.0350(7) Uani 1 1 d . . . . .
C2 C 0.30898(17) 0.8736(4) 0.51937(14) 0.0503(9) Uani 1 1 d . . . . .
H2 H 0.286923 0.843890 0.549230 0.060 Uiso 1 1 calc R U . . .
C3 C 0.27475(18) 0.9447(5) 0.47845(14) 0.0538(9) Uani 1 1 d . . . . .
H3 H 0.229924 0.961047 0.480881 0.065 Uiso 1 1 calc R U . . .
C4 C 0.30682(18) 0.9904(4) 0.43476(13) 0.0431(8) Uani 1 1 d . . . . .
C5 C 0.37259(18) 0.9658(4) 0.43007(13) 0.0479(9) Uani 1 1 d . . . . .
H5 H 0.394014 0.996497 0.400008 0.057 Uiso 1 1 calc R U . . .
C6 C 0.40686(17) 0.8945(4) 0.47070(13) 0.0430(8) Uani 1 1 d . . . . .
H6 H 0.451627 0.878233 0.467654 0.052 Uiso 1 1 calc R U . . .
C7 C 0.34233(14) 0.7628(4) 0.66881(12) 0.0341(7) Uani 1 1 d . . . . .
C8 C 0.28769(16) 0.8187(5) 0.69679(14) 0.0464(8) Uani 1 1 d . . . . .
H8 H 0.255497 0.884661 0.680811 0.056 Uiso 1 1 calc R U . . .
C9 C 0.28173(16) 0.7771(5) 0.74675(14) 0.0503(9) Uani 1 1 d . . . . .
H9 H 0.245369 0.813360 0.765181 0.060 Uiso 1 1 calc R U . . .
C10 C 0.33014(17) 0.6800(4) 0.77044(14) 0.0480(9) Uani 1 1 d . . . . .
H10 H 0.326473 0.649054 0.804751 0.058 Uiso 1 1 calc R U . . .
C11 C 0.38304(16) 0.6307(4) 0.74268(13) 0.0390(7) Uani 1 1 d . . . . .
H11 H 0.415705 0.567031 0.758849 0.047 Uiso 1 1 calc R U . . .
C12 C 0.46791(15) 0.3594(3) 0.61222(13) 0.0358(7) Uani 1 1 d . . . . .
C13 C 0.47490(16) 0.3493(4) 0.66567(13) 0.0385(7) Uani 1 1 d . . . . .
H13 H 0.444450 0.285324 0.684225 0.046 Uiso 1 1 calc R U . . .
C14 C 0.52597(16) 0.4319(4) 0.69231(14) 0.0440(8) Uani 1 1 d . . . . .
H14 H 0.529589 0.417417 0.727543 0.053 Uiso 1 1 calc R U . . .
C15 C 0.57121(16) 0.5354(4) 0.66641(14) 0.0444(8) Uani 1 1 d . . . . .
C16 C 0.56430(15) 0.5529(4) 0.61264(14) 0.0416(8) Uani 1 1 d . . . . .
H16 H 0.593468 0.622506 0.594541 0.050 Uiso 1 1 calc R U . . .
C17 C 0.51428(15) 0.4671(4) 0.58654(13) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.511091 0.480665 0.551248 0.045 Uiso 1 1 calc R U . . .
C18 C 0.41386(16) 0.2621(4) 0.58458(14) 0.0463(8) Uani 1 1 d . . . . .
H18 H 0.425988 0.138216 0.584627 0.056 Uiso 1 1 calc R U . . .
C19 C 0.34917(19) 0.2754(6) 0.61162(19) 0.0750(13) Uani 1 1 d . . . . .
H19A H 0.353701 0.234298 0.646154 0.113 Uiso 1 1 calc R U . . .
H19B H 0.317479 0.205433 0.593993 0.113 Uiso 1 1 calc R U . . .
H19C H 0.335120 0.395085 0.611954 0.113 Uiso 1 1 calc R U . . .
C20 C 0.4059(2) 0.3153(5) 0.52913(16) 0.0617(11) Uani 1 1 d . . . . .
H20A H 0.396444 0.437946 0.527270 0.093 Uiso 1 1 calc R U . . .
H20B H 0.370763 0.250326 0.514088 0.093 Uiso 1 1 calc R U . . .
H20C H 0.445551 0.291279 0.510870 0.093 Uiso 1 1 calc R U . . .
C21 C 0.62303(17) 0.6332(5) 0.69520(17) 0.0620(11) Uani 1 1 d . . . . .
H21A H 0.621837 0.754286 0.685684 0.093 Uiso 1 1 calc R U . . .
H21B H 0.665035 0.585343 0.687017 0.093 Uiso 1 1 calc R U . . .
H21C H 0.615354 0.622386 0.731313 0.093 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 Cl2 2.4064(7) . ?
Ru1 N2 2.062(2) . ?
Ru1 N4 2.060(2) . ?
Ru1 C12 2.217(3) . ?
Ru1 C13 2.163(3) . ?
Ru1 C14 2.214(3) . ?
Ru1 C15 2.244(3) . ?
Ru1 C16 2.197(3) . ?
Ru1 C17 2.176(3) . ?
Cl1 C4 1.744(3) . ?
N1 N2 1.285(3) . ?
N1 C1 1.419(4) . ?
N2 N3 1.337(3) . ?
N3 C7 1.351(4) . ?
N4 C7 1.363(4) . ?
N4 C11 1.348(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.390(5) . ?
C3 C4 1.363(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.385(5) . ?
C7 C8 1.405(4) . ?
C8 C9 1.349(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.358(4) . ?
C12 C13 1.406(5) . ?
C12 C17 1.426(4) . ?
C12 C18 1.518(4) . ?
C13 C14 1.408(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.418(5) . ?
C15 C21 1.502(5) . ?
C16 C17 1.396(4) . ?
C18 C19 1.506(5) . ?
C18 C20 1.513(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Cl2 83.96(7) . . ?
N2 Ru1 C12 98.33(10) . . ?
N2 Ru1 C13 126.87(11) . . ?
N2 Ru1 C14 164.37(11) . . ?
N2 Ru1 C15 152.13(12) . . ?
N2 Ru1 C16 116.43(12) . . ?
N2 Ru1 C17 94.67(11) . . ?
N4 Ru1 Cl2 84.55(7) . . ?
N4 Ru1 N2 75.82(10) . . ?
N4 Ru1 C12 112.21(10) . . ?
N4 Ru1 C13 93.96(11) . . ?
N4 Ru1 C14 102.15(11) . . ?
N4 Ru1 C15 130.66(12) . . ?
N4 Ru1 C16 167.74(11) . . ?
N4 Ru1 C17 147.91(11) . . ?
C12 Ru1 Cl2 163.17(9) . . ?
C12 Ru1 C15 80.48(11) . . ?
C13 Ru1 Cl2 147.87(10) . . ?
C13 Ru1 C12 37.42(12) . . ?
C13 Ru1 C14 37.50(12) . . ?
C13 Ru1 C15 67.05(12) . . ?
C13 Ru1 C16 79.11(12) . . ?
C13 Ru1 C17 67.03(12) . . ?
C14 Ru1 Cl2 111.43(9) . . ?
C14 Ru1 C12 67.78(12) . . ?
C14 Ru1 C15 36.45(12) . . ?
C15 Ru1 Cl2 89.70(9) . . ?
C16 Ru1 Cl2 95.91(9) . . ?
C16 Ru1 C12 68.05(11) . . ?
C16 Ru1 C14 66.23(13) . . ?
C16 Ru1 C15 37.22(13) . . ?
C17 Ru1 Cl2 125.47(8) . . ?
C17 Ru1 C12 37.88(12) . . ?
C17 Ru1 C14 78.81(13) . . ?
C17 Ru1 C15 67.22(12) . . ?
C17 Ru1 C16 37.22(12) . . ?
N2 N1 C1 122.2(3) . . ?
N1 N2 Ru1 118.89(19) . . ?
N1 N2 N3 122.3(2) . . ?
N3 N2 Ru1 118.72(19) . . ?
N2 N3 C7 111.8(2) . . ?
C7 N4 Ru1 113.2(2) . . ?
C11 N4 Ru1 127.9(2) . . ?
C11 N4 C7 118.7(3) . . ?
C2 C1 N1 129.9(3) . . ?
C2 C1 C6 117.6(3) . . ?
C6 C1 N1 112.4(3) . . ?
C1 C2 C3 120.6(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 Cl1 118.8(3) . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 Cl1 120.2(3) . . ?
C4 C5 C6 119.1(3) . . ?
C5 C6 C1 121.5(3) . . ?
N3 C7 N4 120.1(3) . . ?
N3 C7 C8 120.2(3) . . ?
N4 C7 C8 119.7(3) . . ?
C9 C8 C7 120.3(3) . . ?
C8 C9 C10 119.6(3) . . ?
C11 C10 C9 118.8(3) . . ?
N4 C11 C10 122.9(3) . . ?
C13 C12 Ru1 69.21(16) . . ?
C13 C12 C17 115.5(3) . . ?
C13 C12 C18 121.3(3) . . ?
C17 C12 Ru1 69.51(16) . . ?
C17 C12 C18 123.1(3) . . ?
C18 C12 Ru1 130.9(2) . . ?
C12 C13 Ru1 73.37(17) . . ?
C12 C13 C14 122.8(3) . . ?
C14 C13 Ru1 73.24(17) . . ?
C13 C14 Ru1 69.26(17) . . ?
C15 C14 Ru1 72.94(19) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 Ru1 70.61(18) . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 C21 120.7(3) . . ?
C16 C15 Ru1 69.58(18) . . ?
C16 C15 C21 121.3(3) . . ?
C21 C15 Ru1 128.2(2) . . ?
C15 C16 Ru1 73.19(19) . . ?
C17 C16 Ru1 70.57(18) . . ?
C17 C16 C15 120.9(3) . . ?
C12 C17 Ru1 72.61(17) . . ?
C16 C17 Ru1 72.21(18) . . ?
C16 C17 C12 122.1(3) . . ?
C19 C18 C12 112.7(3) . . ?
C19 C18 C20 109.6(3) . . ?
C20 C18 C12 113.7(3) . . ?

_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 2.108
_oxdiff_exptl_absorpt_empirical_full_min 0.512
####################################################################### 
# 
# 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_jc102
_database_code_depnum_ccdc_archive 'CCDC 2087433'
loop_
_audit_author_name
_audit_author_address
'Gerardo Aguirre'
;Tecnologico Nacional de Mexico, Instituto Tecnologico de Tijuana
Mexico
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            RuCl-ImidazoleTriazenide
_chemical_name_systematic        
'[RuCl(1-MePh-3-imidazoletriazenide)(p-cymene)]'
_chemical_formula_moiety         'C21 H26 Cl N5 Ru'
_chemical_formula_sum            'C21 H26 Cl N5 Ru'
_chemical_formula_weight         484.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H26N5RuCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.9896(4)
_cell_length_b                   13.2753(4)
_cell_length_c                   14.0569(4)
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 116.179(3)
_cell_angle_gamma                90.000(3)
_cell_volume                     2175.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12252
_cell_measurement_temperature    293.1(10)
_cell_measurement_theta_max      29.0230
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.587
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.1(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1980
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 116.00   1.00   86.97    --   22.06  19.00 -30.00  188
  2  ω    -70.00  64.00   1.00   86.97    --   22.06 -57.00   0.00  134
  3  ω   -123.00 -57.00   1.00   86.97    --  -22.14-178.00 -30.00   66
  4  ω     34.00 121.00   1.00   86.97    --   22.06-178.00 -30.00   87
  5  ω    -20.00 114.00   1.00   86.97    --   22.06  57.00  90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037672000
_diffrn_orient_matrix_UB_12      -0.0315666000
_diffrn_orient_matrix_UB_13      -0.0390406000
_diffrn_orient_matrix_UB_21      -0.0444047000
_diffrn_orient_matrix_UB_22      -0.0307920000
_diffrn_orient_matrix_UB_23      0.0004463000
_diffrn_orient_matrix_UB_31      -0.0414291000
_diffrn_orient_matrix_UB_32      0.0301692000
_diffrn_orient_matrix_UB_33      -0.0404611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4783
_reflns_number_total             5732
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.066
_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)+(0.0293P)²+0.7509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C14(H14), C9(H9), C15(H15), C10(H10), C6(H6), C2(H2),
 C5(H5), C3(H3)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C7(H7A,H7B,
 H7C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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 0.44816(2) 0.68926(2) 0.37355(2) 0.03088(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47496(5) 0.72236(4) 0.55225(4) 0.04549(13) Uani 1 1 d . . . . .
N2 N 0.62641(14) 0.71026(12) 0.43459(13) 0.0351(4) Uani 1 1 d . . . . .
N4 N 0.46842(14) 0.84216(13) 0.36783(13) 0.0353(4) Uani 1 1 d . . . . .
N3 N 0.66872(15) 0.80420(12) 0.44203(15) 0.0383(4) Uani 1 1 d . . . . .
N1 N 0.69334(14) 0.63363(13) 0.46693(14) 0.0407(4) Uani 1 1 d . . . . .
N5 N 0.58715(15) 0.97064(13) 0.41133(14) 0.0411(4) Uani 1 1 d . . . . .
C17 C 0.42568(18) 0.52520(15) 0.34438(17) 0.0416(5) Uani 1 1 d . . . . .
H17 H 0.469738 0.470420 0.381462 0.050 Uiso 1 1 calc R . . . .
C1 C 0.81413(17) 0.64546(16) 0.50285(17) 0.0389(5) Uani 1 1 d . . . . .
C8 C 0.57822(17) 0.86892(14) 0.40772(15) 0.0345(4) Uani 1 1 d . . . . .
C12 C 0.34005(18) 0.56202(17) 0.36957(17) 0.0445(5) Uani 1 1 d . . . . .
H12 H 0.330219 0.533039 0.425239 0.053 Uiso 1 1 calc R . . . .
C13 C 0.26692(17) 0.64357(18) 0.31147(18) 0.0453(5) Uani 1 1 d . . . . .
C14 C 0.28666(19) 0.68593(16) 0.22938(17) 0.0454(6) Uani 1 1 d . . . . .
H14 H 0.240329 0.738693 0.190047 0.055 Uiso 1 1 calc R . . . .
C9 C 0.40526(19) 0.93015(15) 0.34679(16) 0.0397(5) Uani 1 1 d . . . . .
H9 H 0.325796 0.933982 0.319056 0.048 Uiso 1 1 calc R . . . .
C16 C 0.44643(18) 0.57051(15) 0.26257(16) 0.0403(5) Uani 1 1 d . . . . .
C15 C 0.37491(19) 0.65071(17) 0.20477(17) 0.0429(5) Uani 1 1 d . . . . .
H15 H 0.385848 0.680636 0.150098 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4772(2) 1.00939(16) 0.37289(17) 0.0448(5) Uani 1 1 d . . . . .
H10 H 0.456941 1.077117 0.366352 0.054 Uiso 1 1 calc R . . . .
C6 C 0.8662(2) 0.6970(2) 0.4499(2) 0.0609(7) Uani 1 1 d . . . . .
H6 H 0.822010 0.734653 0.389877 0.073 Uiso 1 1 calc R . . . .
C2 C 0.88265(19) 0.59098(18) 0.59211(18) 0.0497(6) Uani 1 1 d . . . . .
H2 H 0.849204 0.555579 0.628372 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6935(2) 1.02729(19) 0.4505(2) 0.0652(7) Uani 1 1 d . . . . .
H11A H 0.746325 1.001265 0.518318 0.098 Uiso 1 1 calc GR . . . .
H11B H 0.678336 1.096960 0.457570 0.098 Uiso 1 1 calc GR . . . .
H11C H 0.726348 1.021124 0.401495 0.098 Uiso 1 1 calc GR . . . .
C4 C 1.0535(2) 0.6387(2) 0.5768(2) 0.0561(6) Uani 1 1 d . . . . .
C5 C 0.9843(2) 0.6923(2) 0.4866(3) 0.0667(8) Uani 1 1 d . . . . .
H5 H 1.017937 0.726124 0.449533 0.080 Uiso 1 1 calc R . . . .
C19 C 0.5436(2) 0.53085(19) 0.2416(2) 0.0544(6) Uani 1 1 d . . . . .
H19 H 0.606915 0.515149 0.310837 0.065 Uiso 1 1 calc R . . . .
C3 C 1.0005(2) 0.5883(2) 0.6284(2) 0.0588(7) Uani 1 1 d . . . . .
H3 H 1.044845 0.551544 0.689096 0.071 Uiso 1 1 calc R . . . .
C18 C 0.1793(2) 0.6866(2) 0.3429(2) 0.0683(8) Uani 1 1 d . . . . .
H18A H 0.215051 0.701202 0.417416 0.102 Uiso 1 1 calc GR . . . .
H18B H 0.118741 0.638623 0.327497 0.102 Uiso 1 1 calc GR . . . .
H18C H 0.148257 0.747445 0.303802 0.102 Uiso 1 1 calc GR . . . .
C21 C 0.5073(3) 0.4314(2) 0.1806(3) 0.0876(11) Uani 1 1 d . . . . .
H21A H 0.483533 0.384856 0.219343 0.131 Uiso 1 1 calc GR . . . .
H21B H 0.570952 0.403515 0.172088 0.131 Uiso 1 1 calc GR . . . .
H21C H 0.444778 0.443378 0.112166 0.131 Uiso 1 1 calc GR . . . .
C7 C 1.1826(2) 0.6353(3) 0.6189(3) 0.0875(11) Uani 1 1 d . . . . .
H7A H 1.203209 0.582681 0.583624 0.131 Uiso 1 1 calc GR . . . .
H7B H 1.216983 0.622128 0.693734 0.131 Uiso 1 1 calc GR . . . .
H7C H 1.209600 0.698749 0.606085 0.131 Uiso 1 1 calc GR . . . .
C20 C 0.5897(3) 0.6060(3) 0.1881(3) 0.1010(12) Uani 1 1 d . . . . .
H20A H 0.534432 0.615123 0.115708 0.151 Uiso 1 1 calc GR . . . .
H20B H 0.660032 0.580981 0.190344 0.151 Uiso 1 1 calc GR . . . .
H20C H 0.603670 0.669398 0.224642 0.151 Uiso 1 1 calc GR . . . .


_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 2.4193(6) . ?
Ru1 N2 2.1029(17) . ?
Ru1 N4 2.0529(17) . ?
Ru1 C17 2.212(2) . ?
Ru1 C12 2.181(2) . ?
Ru1 C13 2.204(2) . ?
Ru1 C14 2.181(2) . ?
Ru1 C16 2.211(2) . ?
Ru1 C15 2.192(2) . ?
N2 N3 1.348(2) . ?
N2 N1 1.284(2) . ?
N4 C8 1.330(3) . ?
N4 C9 1.382(3) . ?
N3 C8 1.361(3) . ?
N1 C1 1.429(3) . ?
N5 C8 1.354(3) . ?
N5 C10 1.384(3) . ?
N5 C11 1.452(3) . ?
C17 H17 0.9300 . ?
C17 C12 1.396(3) . ?
C17 C16 1.425(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.434(3) . ?
C13 C14 1.405(3) . ?
C13 C18 1.503(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.415(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.346(3) . ?
C16 C15 1.411(3) . ?
C16 C19 1.511(3) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.387(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C5 1.384(4) . ?
C4 C3 1.374(4) . ?
C4 C7 1.514(3) . ?
C5 H5 0.9300 . ?
C19 H19 0.9800 . ?
C19 C21 1.531(4) . ?
C19 C20 1.523(4) . ?
C3 H3 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
N2 Ru1 Cl1 85.65(5) . . ?
N2 Ru1 C17 103.75(7) . . ?
N2 Ru1 C12 133.91(7) . . ?
N2 Ru1 C13 171.64(7) . . ?
N2 Ru1 C14 144.71(9) . . ?
N2 Ru1 C16 92.81(7) . . ?
N2 Ru1 C15 110.28(8) . . ?
N4 Ru1 Cl1 84.20(5) . . ?
N4 Ru1 N2 75.39(6) . . ?
N4 Ru1 C17 167.20(8) . . ?
N4 Ru1 C12 148.96(8) . . ?
N4 Ru1 C13 112.93(8) . . ?
N4 Ru1 C14 94.07(7) . . ?
N4 Ru1 C16 129.71(8) . . ?
N4 Ru1 C15 100.98(8) . . ?
C17 Ru1 Cl1 108.55(6) . . ?
C12 Ru1 Cl1 87.90(6) . . ?
C12 Ru1 C17 37.05(8) . . ?
C12 Ru1 C13 38.17(9) . . ?
C12 Ru1 C16 67.90(9) . . ?
C12 Ru1 C15 79.88(9) . . ?
C13 Ru1 Cl1 95.76(6) . . ?
C13 Ru1 C17 67.98(8) . . ?
C13 Ru1 C16 81.25(8) . . ?
C14 Ru1 Cl1 127.39(7) . . ?
C14 Ru1 C17 79.26(8) . . ?
C14 Ru1 C12 67.43(9) . . ?
C14 Ru1 C13 37.37(9) . . ?
C14 Ru1 C16 67.90(8) . . ?
C14 Ru1 C15 37.76(9) . . ?
C16 Ru1 Cl1 144.50(6) . . ?
C16 Ru1 C17 37.59(8) . . ?
C15 Ru1 Cl1 163.99(7) . . ?
C15 Ru1 C17 67.08(8) . . ?
C15 Ru1 C13 68.26(9) . . ?
C15 Ru1 C16 37.38(8) . . ?
N3 N2 Ru1 119.47(12) . . ?
N1 N2 Ru1 119.41(13) . . ?
N1 N2 N3 121.08(17) . . ?
C8 N4 Ru1 112.31(13) . . ?
C8 N4 C9 106.82(17) . . ?
C9 N4 Ru1 140.32(15) . . ?
N2 N3 C8 107.32(16) . . ?
N2 N1 C1 120.29(17) . . ?
C8 N5 C10 107.42(17) . . ?
C8 N5 C11 125.61(19) . . ?
C10 N5 C11 126.96(19) . . ?
Ru1 C17 H17 131.9 . . ?
C12 C17 Ru1 70.30(12) . . ?
C12 C17 H17 119.6 . . ?
C12 C17 C16 120.8(2) . . ?
C16 C17 Ru1 71.18(11) . . ?
C16 C17 H17 119.6 . . ?
C6 C1 N1 125.7(2) . . ?
C2 C1 N1 115.5(2) . . ?
C2 C1 C6 118.3(2) . . ?
N4 C8 N3 125.36(18) . . ?
N4 C8 N5 109.89(18) . . ?
N5 C8 N3 124.74(18) . . ?
Ru1 C12 H12 128.7 . . ?
C17 C12 Ru1 72.65(12) . . ?
C17 C12 H12 119.3 . . ?
C17 C12 C13 121.4(2) . . ?
C13 C12 Ru1 71.78(12) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 Ru1 70.05(11) . . ?
C12 C13 C18 121.1(2) . . ?
C14 C13 Ru1 70.43(12) . . ?
C14 C13 C12 117.0(2) . . ?
C14 C13 C18 121.7(2) . . ?
C18 C13 Ru1 126.43(16) . . ?
Ru1 C14 H14 129.9 . . ?
C13 C14 Ru1 72.20(12) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(2) . . ?
C15 C14 Ru1 71.52(12) . . ?
C15 C14 H14 119.0 . . ?
N4 C9 H9 125.5 . . ?
C10 C9 N4 109.08(19) . . ?
C10 C9 H9 125.5 . . ?
C17 C16 Ru1 71.23(12) . . ?
C17 C16 C19 118.8(2) . . ?
C15 C16 Ru1 70.58(12) . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 C19 123.0(2) . . ?
C19 C16 Ru1 129.52(15) . . ?
Ru1 C15 H15 130.0 . . ?
C14 C15 Ru1 70.72(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 Ru1 72.05(12) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
N5 C10 H10 126.6 . . ?
C9 C10 N5 106.78(18) . . ?
C9 C10 H10 126.6 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.6 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
N5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C7 122.2(3) . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C7 120.4(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C16 C19 H19 106.8 . . ?
C16 C19 C21 109.4(2) . . ?
C16 C19 C20 114.3(2) . . ?
C21 C19 H19 106.8 . . ?
C20 C19 H19 106.8 . . ?
C20 C19 C21 112.3(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_date_sample_data_collection 2018-03-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.479
_oxdiff_exptl_absorpt_empirical_full_min 0.777
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_ana173
_database_code_depnum_ccdc_archive 'CCDC 2284162'
loop_
_audit_author_name
_audit_author_address
'Gerardo Aguirre'
;Tecnologico Nacional de Mexico
Mexico
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-01-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Cl2 N4 Ru'
_chemical_formula_sum            'C25 H24 Cl2 N4 Ru'
_chemical_formula_weight         552.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHClNRu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8885(8)
_cell_length_b                   14.1476(11)
_cell_length_c                   17.6592(11)
_cell_angle_alpha                102.034(6)
_cell_angle_beta                 100.332(7)
_cell_angle_gamma                94.941(7)
_cell_volume                     2357.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6898
_cell_measurement_temperature    294.7(7)
_cell_measurement_theta_max      23.8530
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1741
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51887
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.670
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.7(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1970
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  31.00   1.00   94.97    --  -10.19 -99.00 -30.00   46
  2  ω    -43.00  21.00   1.00   94.97    --  -10.19  77.00  30.00   64
  3  ω    -14.00  85.00   1.00   94.97    --   10.98  38.00 -90.00   99
  4  ω    -29.00  48.00   1.00   94.97    --   10.98 -90.00 123.00   77
  5  ω    -14.00  85.00   1.00   94.97    --   10.98  38.00  30.00   99
  6  ω    -63.00  36.00   1.00   94.97    --   10.98 -38.00  90.00   99
  7  ω    -84.00  14.00   1.00   94.97    --  -10.19 -38.00  60.00   98
  8  ω    -43.00  21.00   1.00   94.97    --  -10.19  77.00 -30.00   64
  9  ω    -15.00  52.00   1.00   94.97    --   10.98 -99.00-150.00   67
 10  ω    -14.00  11.00   1.00   94.97    --   10.98  38.00 120.00   25
 11  ω    -42.00  44.00   1.00   94.97    --   10.98 -77.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295853000
_diffrn_orient_matrix_UB_12      -0.0065044000
_diffrn_orient_matrix_UB_13      0.0379456000
_diffrn_orient_matrix_UB_21      0.0597947000
_diffrn_orient_matrix_UB_22      0.0320566000
_diffrn_orient_matrix_UB_23      0.0008813000
_diffrn_orient_matrix_UB_31      -0.0308951000
_diffrn_orient_matrix_UB_32      0.0400239000
_diffrn_orient_matrix_UB_33      0.0178351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5698
_reflns_number_total             11636
_reflns_odcompleteness_completeness 99.59
_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_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.022
_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)+(0.0902P)²+2.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40),
 C42(H42), C43(H43), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.66548(6) 0.32482(4) 0.68380(4) 0.0433(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8049(2) 0.47791(14) 0.70032(12) 0.0536(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1400(5) 0.0517(3) 0.3502(2) 0.1437(16) Uani 1 1 d . . . . .
N1 N 0.5441(6) 0.3564(4) 0.5833(4) 0.0433(14) Uani 1 1 d . . . . .
N2 N 0.7074(7) 0.2772(5) 0.5206(4) 0.0527(17) Uani 1 1 d . . . . .
N3 N 0.7630(7) 0.2744(4) 0.5927(4) 0.0516(17) Uani 1 1 d . . . . .
N4 N 0.8762(7) 0.2381(5) 0.6081(4) 0.0579(18) Uani 1 1 d . . . . .
C1 C 0.5886(8) 0.3204(6) 0.5177(5) 0.0504(19) Uani 1 1 d . . . . .
C2 C 0.5212(9) 0.3301(6) 0.4427(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.554864 0.303984 0.397969 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4078(9) 0.3771(6) 0.4357(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.363289 0.383257 0.386247 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3579(9) 0.4165(5) 0.5031(5) 0.0505(19) Uani 1 1 d . . . . .
C5 C 0.4269(8) 0.4054(5) 0.5765(5) 0.0491(19) Uani 1 1 d . . . . .
C6 C 0.3771(9) 0.4460(6) 0.6436(5) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.422353 0.441422 0.693393 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2603(9) 0.4928(6) 0.6355(5) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.226860 0.518548 0.680382 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1920(9) 0.5025(6) 0.5631(6) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.113595 0.534498 0.559160 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2401(9) 0.4652(6) 0.4978(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.194515 0.471872 0.448749 0.074 Uiso 1 1 calc R U . . .
C10 C 0.9334(9) 0.1958(6) 0.5411(5) 0.054(2) Uani 1 1 d . . . . .
C11 C 1.0574(12) 0.2379(8) 0.5328(8) 0.102(4) Uani 1 1 d . . . . .
H11 H 1.100605 0.295857 0.567468 0.123 Uiso 1 1 calc R U . . .
C12 C 1.1195(14) 0.1929(10) 0.4715(9) 0.125(5) Uani 1 1 d . . . . .
H12 H 1.201811 0.222563 0.463562 0.150 Uiso 1 1 calc R U . . .
C13 C 1.0595(13) 0.1072(8) 0.4245(7) 0.086(3) Uani 1 1 d . . . . .
C14 C 0.9406(11) 0.0656(7) 0.4341(6) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.901114 0.005660 0.401151 0.089 Uiso 1 1 calc R U . . .
C15 C 0.8760(10) 0.1080(6) 0.4903(5) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.791527 0.077877 0.495040 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5676(9) 0.1847(6) 0.6944(5) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.7101(9) 0.1979(6) 0.7299(5) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.765494 0.150971 0.713521 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7690(9) 0.2808(7) 0.7895(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.863348 0.288561 0.811156 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6893(11) 0.3509(6) 0.8164(5) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.5483(10) 0.3396(6) 0.7819(5) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.492843 0.385864 0.799519 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4903(9) 0.2574(7) 0.7201(6) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.397419 0.252183 0.696092 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5115(14) 0.0943(7) 0.6271(7) 0.094(4) Uani 1 1 d . . . . .
H22 H 0.590210 0.079801 0.601925 0.113 Uiso 1 1 calc R U . . .
C23 C 0.405(2) 0.1065(11) 0.5653(9) 0.177(8) Uani 1 1 d . . . . .
H23A H 0.319645 0.109336 0.583405 0.265 Uiso 1 1 calc R U . . .
H23B H 0.395003 0.052416 0.520696 0.265 Uiso 1 1 calc R U . . .
H23C H 0.430022 0.165872 0.549963 0.265 Uiso 1 1 calc R U . . .
C24 C 0.4816(13) 0.0074(7) 0.6636(7) 0.096(4) Uani 1 1 d . . . . .
H24A H 0.564834 -0.002079 0.696928 0.144 Uiso 1 1 calc R U . . .
H24B H 0.449465 -0.050120 0.622190 0.144 Uiso 1 1 calc R U . . .
H24C H 0.411655 0.020061 0.694373 0.144 Uiso 1 1 calc R U . . .
C25 C 0.7554(14) 0.4414(7) 0.8805(5) 0.093(4) Uani 1 1 d . . . . .
H25A H 0.849338 0.457962 0.876043 0.140 Uiso 1 1 calc R U . . .
H25B H 0.754339 0.428234 0.931625 0.140 Uiso 1 1 calc R U . . .
H25C H 0.703952 0.494724 0.874229 0.140 Uiso 1 1 calc R U . . .
Ru2 Ru 0.24028(7) 0.73450(5) 0.88154(5) 0.0562(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3552(2) 0.74764(17) 1.01517(14) 0.0680(6) Uani 1 1 d . . . . .
Cl4 Cl 0.2454(4) 0.1093(2) 0.8039(3) 0.1285(14) Uani 1 1 d . . . . .
N5 N 0.4370(7) 0.7388(4) 0.8556(4) 0.0517(16) Uani 1 1 d . . . . .
N6 N 0.3905(7) 0.5687(5) 0.8342(4) 0.0522(17) Uani 1 1 d . . . . .
N7 N 0.2783(7) 0.5936(5) 0.8634(4) 0.0547(17) Uani 1 1 d . . . . .
N8 N 0.1902(7) 0.5283(5) 0.8734(5) 0.067(2) Uani 1 1 d . . . . .
C26 C 0.4674(8) 0.6496(6) 0.8298(5) 0.0473(19) Uani 1 1 d . . . . .
C27 C 0.5879(9) 0.6355(7) 0.7947(5) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.609393 0.573222 0.776252 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6673(9) 0.7142(7) 0.7896(6) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.741135 0.705621 0.763872 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6439(9) 0.8089(7) 0.8215(6) 0.065(2) Uani 1 1 d . . . . .
C30 C 0.7315(11) 0.8931(8) 0.8216(6) 0.076(3) Uani 1 1 d . . . . .
H30 H 0.807588 0.886613 0.797591 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7071(14) 0.9826(9) 0.8559(7) 0.098(4) Uani 1 1 d . . . . .
H31 H 0.764419 1.037142 0.853636 0.117 Uiso 1 1 calc R U . . .
C32 C 0.5980(13) 0.9940(7) 0.8942(7) 0.087(3) Uani 1 1 d . . . . .
H32 H 0.583422 1.055824 0.919198 0.105 Uiso 1 1 calc R U . . .
C33 C 0.5097(10) 0.9126(6) 0.8954(6) 0.068(3) Uani 1 1 d . . . . .
H33 H 0.437094 0.920288 0.922241 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5287(9) 0.8194(6) 0.8569(5) 0.061(2) Uani 1 1 d . . . . .
C35 C 0.2163(8) 0.4286(6) 0.8539(6) 0.054(2) Uani 1 1 d . . . . .
C36 C 0.1328(9) 0.3677(6) 0.7889(5) 0.060(2) Uani 1 1 d . . . . .
H36 H 0.069531 0.392364 0.754874 0.072 Uiso 1 1 calc R U . . .
C37 C 0.1432(10) 0.2691(6) 0.7744(6) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.087692 0.226823 0.730208 0.079 Uiso 1 1 calc R U . . .
C38 C 0.2353(11) 0.2346(6) 0.8253(7) 0.069(3) Uani 1 1 d . . . . .
C39 C 0.3162(10) 0.2924(7) 0.8902(6) 0.066(2) Uani 1 1 d . . . . .
H39 H 0.377671 0.266680 0.924386 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3065(9) 0.3918(7) 0.9053(6) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.361145 0.433257 0.950280 0.080 Uiso 1 1 calc R U . . .
C41 C 0.0512(9) 0.7814(8) 0.9175(7) 0.072(3) Uani 1 1 d . . . . .
C42 C 0.1327(10) 0.8627(6) 0.9089(6) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.159357 0.917220 0.950632 0.079 Uiso 1 1 calc R U . . .
C43 C 0.1731(11) 0.8612(7) 0.8381(7) 0.084(3) Uani 1 1 d . . . . .
H43 H 0.222787 0.917336 0.832441 0.100 Uiso 1 1 calc R U . . .
C44 C 0.1429(12) 0.7774(8) 0.7718(7) 0.081(3) Uani 1 1 d . . . . .
C45 C 0.0651(11) 0.7012(9) 0.7833(7) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.041950 0.646307 0.741823 0.104 Uiso 1 1 calc R U . . .
C46 C 0.0162(9) 0.6968(7) 0.8511(7) 0.071(3) Uani 1 1 d . . . . .
H46 H -0.037879 0.641217 0.854350 0.085 Uiso 1 1 calc R U . . .
C47 C 0.0158(11) 0.7853(8) 0.9954(8) 0.086(3) Uani 1 1 d . . . . .
H47 H 0.100971 0.809458 1.035372 0.103 Uiso 1 1 calc R U . . .
C48 C -0.0358(14) 0.6859(11) 1.0047(8) 0.124(5) Uani 1 1 d . . . . .
H48A H -0.124302 0.663005 0.970098 0.186 Uiso 1 1 calc R U . . .
H48B H -0.044949 0.689770 1.058469 0.186 Uiso 1 1 calc R U . . .
H48C H 0.029021 0.641417 0.991575 0.186 Uiso 1 1 calc R U . . .
C49 C -0.0868(15) 0.8561(10) 1.0107(8) 0.122(5) Uani 1 1 d . . . . .
H49A H -0.050372 0.918939 1.005300 0.183 Uiso 1 1 calc R U . . .
H49B H -0.102971 0.861022 1.063277 0.183 Uiso 1 1 calc R U . . .
H49C H -0.172409 0.833455 0.973193 0.183 Uiso 1 1 calc R U . . .
C50 C 0.2064(14) 0.7783(10) 0.6981(6) 0.117(5) Uani 1 1 d . . . . .
H50A H 0.242492 0.843856 0.699149 0.175 Uiso 1 1 calc R U . . .
H50B H 0.136218 0.753349 0.651215 0.175 Uiso 1 1 calc R U . . .
H50C H 0.279981 0.738233 0.698165 0.175 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 2.399(2) . ?
Ru1 N1 2.109(6) . ?
Ru1 N3 2.055(6) . ?
Ru1 C16 2.189(8) . ?
Ru1 C17 2.167(7) . ?
Ru1 C18 2.197(8) . ?
Ru1 C19 2.259(8) . ?
Ru1 C20 2.236(8) . ?
Ru1 C21 2.166(8) . ?
Cl2 C13 1.739(10) . ?
N1 C1 1.330(10) . ?
N1 C5 1.401(9) . ?
N2 N3 1.304(9) . ?
N2 C1 1.368(9) . ?
N3 N4 1.280(8) . ?
N4 C10 1.443(10) . ?
C1 C2 1.411(11) . ?
C2 C3 1.352(11) . ?
C3 C4 1.397(11) . ?
C4 C5 1.399(11) . ?
C4 C9 1.403(11) . ?
C5 C6 1.396(11) . ?
C6 C7 1.380(11) . ?
C7 C8 1.375(11) . ?
C8 C9 1.348(12) . ?
C10 C11 1.361(13) . ?
C10 C15 1.379(11) . ?
C11 C12 1.405(15) . ?
C12 C13 1.338(16) . ?
C13 C14 1.323(14) . ?
C14 C15 1.342(12) . ?
C16 C17 1.415(12) . ?
C16 C21 1.383(11) . ?
C16 C22 1.537(13) . ?
C17 C18 1.403(12) . ?
C18 C19 1.381(12) . ?
C19 C20 1.398(13) . ?
C19 C25 1.527(12) . ?
C20 C21 1.414(13) . ?
C22 C23 1.421(17) . ?
C22 C24 1.533(13) . ?
Ru2 Cl3 2.390(3) . ?
Ru2 N5 2.076(7) . ?
Ru2 N7 2.030(6) . ?
Ru2 C41 2.192(8) . ?
Ru2 C42 2.192(8) . ?
Ru2 C43 2.200(9) . ?
Ru2 C44 2.231(11) . ?
Ru2 C45 2.162(10) . ?
Ru2 C46 2.176(9) . ?
Cl4 C38 1.750(9) . ?
N5 C26 1.329(9) . ?
N5 C34 1.387(11) . ?
N6 N7 1.348(9) . ?
N6 C26 1.342(10) . ?
N7 N8 1.276(9) . ?
N8 C35 1.438(10) . ?
C26 C27 1.449(11) . ?
C27 C28 1.334(12) . ?
C28 C29 1.398(13) . ?
C29 C30 1.410(13) . ?
C29 C34 1.399(13) . ?
C30 C31 1.347(15) . ?
C31 C32 1.376(16) . ?
C32 C33 1.390(13) . ?
C33 C34 1.396(12) . ?
C35 C36 1.365(12) . ?
C35 C40 1.370(12) . ?
C36 C37 1.381(12) . ?
C37 C38 1.356(13) . ?
C38 C39 1.338(13) . ?
C39 C40 1.391(12) . ?
C41 C42 1.397(13) . ?
C41 C46 1.458(14) . ?
C41 C47 1.470(15) . ?
C42 C43 1.377(14) . ?
C43 C44 1.450(14) . ?
C44 C45 1.342(15) . ?
C44 C50 1.545(15) . ?
C45 C46 1.380(15) . ?
C47 C48 1.506(16) . ?
C47 C49 1.506(14) . ?

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
N1 Ru1 Cl1 87.28(17) . . ?
N1 Ru1 C16 105.6(3) . . ?
N1 Ru1 C17 138.1(3) . . ?
N1 Ru1 C18 173.0(3) . . ?
N1 Ru1 C19 141.9(3) . . ?
N1 Ru1 C20 109.9(3) . . ?
N1 Ru1 C21 94.3(3) . . ?
N3 Ru1 Cl1 86.07(19) . . ?
N3 Ru1 N1 75.1(2) . . ?
N3 Ru1 C16 98.5(3) . . ?
N3 Ru1 C17 89.0(3) . . ?
N3 Ru1 C18 108.2(3) . . ?
N3 Ru1 C19 142.5(3) . . ?
N3 Ru1 C20 165.5(3) . . ?
N3 Ru1 C21 130.4(3) . . ?
C16 Ru1 Cl1 167.0(2) . . ?
C16 Ru1 C18 68.0(3) . . ?
C16 Ru1 C19 79.5(3) . . ?
C16 Ru1 C20 67.1(3) . . ?
C17 Ru1 Cl1 130.8(3) . . ?
C17 Ru1 C16 37.9(3) . . ?
C17 Ru1 C18 37.5(3) . . ?
C17 Ru1 C19 66.4(3) . . ?
C17 Ru1 C20 78.3(3) . . ?
C18 Ru1 Cl1 99.1(2) . . ?
C18 Ru1 C19 36.1(3) . . ?
C18 Ru1 C20 65.3(3) . . ?
C19 Ru1 Cl1 89.5(2) . . ?
C20 Ru1 Cl1 107.5(3) . . ?
C20 Ru1 C19 36.3(3) . . ?
C21 Ru1 Cl1 142.6(3) . . ?
C21 Ru1 C16 37.0(3) . . ?
C21 Ru1 C17 66.9(3) . . ?
C21 Ru1 C18 78.8(3) . . ?
C21 Ru1 C19 66.7(4) . . ?
C21 Ru1 C20 37.4(3) . . ?
C1 N1 Ru1 111.8(5) . . ?
C1 N1 C5 118.1(6) . . ?
C5 N1 Ru1 130.1(5) . . ?
N3 N2 C1 111.6(6) . . ?
N2 N3 Ru1 120.0(5) . . ?
N4 N3 Ru1 118.8(5) . . ?
N4 N3 N2 121.2(7) . . ?
N3 N4 C10 116.4(7) . . ?
N1 C1 N2 121.2(7) . . ?
N1 C1 C2 122.0(7) . . ?
N2 C1 C2 116.7(7) . . ?
C3 C2 C1 120.2(8) . . ?
C2 C3 C4 119.7(8) . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 C9 121.2(8) . . ?
C5 C4 C9 120.1(8) . . ?
C4 C5 N1 121.3(7) . . ?
C6 C5 N1 120.5(7) . . ?
C6 C5 C4 118.2(7) . . ?
C7 C6 C5 119.5(8) . . ?
C8 C7 C6 122.0(8) . . ?
C9 C8 C7 119.2(8) . . ?
C8 C9 C4 120.8(8) . . ?
C11 C10 N4 118.9(8) . . ?
C11 C10 C15 118.3(8) . . ?
C15 C10 N4 122.4(8) . . ?
C10 C11 C12 119.3(10) . . ?
C13 C12 C11 119.7(10) . . ?
C12 C13 Cl2 118.8(9) . . ?
C14 C13 Cl2 120.5(10) . . ?
C14 C13 C12 120.7(10) . . ?
C13 C14 C15 121.3(10) . . ?
C14 C15 C10 120.7(9) . . ?
C17 C16 Ru1 70.2(5) . . ?
C17 C16 C22 118.1(9) . . ?
C21 C16 Ru1 70.6(5) . . ?
C21 C16 C17 117.1(8) . . ?
C21 C16 C22 124.6(9) . . ?
C22 C16 Ru1 126.9(6) . . ?
C16 C17 Ru1 71.9(5) . . ?
C18 C17 Ru1 72.4(5) . . ?
C18 C17 C16 121.0(8) . . ?
C17 C18 Ru1 70.1(5) . . ?
C19 C18 Ru1 74.4(5) . . ?
C19 C18 C17 121.0(8) . . ?
C18 C19 Ru1 69.5(5) . . ?
C18 C19 C20 118.9(8) . . ?
C18 C19 C25 120.4(10) . . ?
C20 C19 Ru1 71.0(5) . . ?
C20 C19 C25 120.7(9) . . ?
C25 C19 Ru1 129.6(6) . . ?
C19 C20 Ru1 72.8(5) . . ?
C19 C20 C21 119.8(7) . . ?
C21 C20 Ru1 68.6(4) . . ?
C16 C21 Ru1 72.4(5) . . ?
C16 C21 C20 122.0(8) . . ?
C20 C21 Ru1 74.0(5) . . ?
C23 C22 C16 116.4(11) . . ?
C23 C22 C24 115.9(11) . . ?
C24 C22 C16 108.5(9) . . ?
N5 Ru2 Cl3 85.81(19) . . ?
N5 Ru2 C41 161.3(3) . . ?
N5 Ru2 C42 124.3(3) . . ?
N5 Ru2 C43 99.2(4) . . ?
N5 Ru2 C44 94.5(4) . . ?
N5 Ru2 C45 117.6(4) . . ?
N5 Ru2 C46 153.3(4) . . ?
N7 Ru2 Cl3 85.4(2) . . ?
N7 Ru2 N5 75.7(3) . . ?
N7 Ru2 C41 122.8(4) . . ?
N7 Ru2 C42 160.0(3) . . ?
N7 Ru2 C43 151.8(4) . . ?
N7 Ru2 C44 113.8(4) . . ?
N7 Ru2 C45 92.3(4) . . ?
N7 Ru2 C46 94.0(3) . . ?
C41 Ru2 Cl3 92.5(3) . . ?
C41 Ru2 C42 37.2(3) . . ?
C41 Ru2 C43 66.1(4) . . ?
C41 Ru2 C44 80.9(4) . . ?
C42 Ru2 Cl3 94.9(3) . . ?
C42 Ru2 C43 36.5(4) . . ?
C42 Ru2 C44 68.7(4) . . ?
C43 Ru2 Cl3 122.3(3) . . ?
C43 Ru2 C44 38.2(4) . . ?
C44 Ru2 Cl3 160.3(3) . . ?
C45 Ru2 Cl3 155.2(4) . . ?
C45 Ru2 C41 68.1(4) . . ?
C45 Ru2 C42 79.1(4) . . ?
C45 Ru2 C43 65.1(4) . . ?
C45 Ru2 C44 35.5(4) . . ?
C45 Ru2 C46 37.1(4) . . ?
C46 Ru2 Cl3 118.3(3) . . ?
C46 Ru2 C41 39.0(4) . . ?
C46 Ru2 C42 68.2(3) . . ?
C46 Ru2 C43 78.1(4) . . ?
C46 Ru2 C44 66.8(4) . . ?
C26 N5 Ru2 111.1(5) . . ?
C26 N5 C34 120.0(7) . . ?
C34 N5 Ru2 128.7(5) . . ?
C26 N6 N7 109.3(6) . . ?
N6 N7 Ru2 119.5(5) . . ?
N8 N7 Ru2 119.8(5) . . ?
N8 N7 N6 120.5(6) . . ?
N7 N8 C35 117.8(7) . . ?
N5 C26 N6 123.1(7) . . ?
N5 C26 C27 120.4(8) . . ?
N6 C26 C27 116.5(7) . . ?
C28 C27 C26 118.3(8) . . ?
C27 C28 C29 122.5(9) . . ?
C28 C29 C30 123.6(10) . . ?
C28 C29 C34 117.4(9) . . ?
C34 C29 C30 119.0(9) . . ?
C31 C30 C29 121.2(11) . . ?
C30 C31 C32 120.6(11) . . ?
C31 C32 C33 119.7(11) . . ?
C32 C33 C34 120.8(10) . . ?
N5 C34 C29 120.8(8) . . ?
N5 C34 C33 120.6(9) . . ?
C33 C34 C29 118.6(9) . . ?
C36 C35 N8 117.9(8) . . ?
C36 C35 C40 120.2(8) . . ?
C40 C35 N8 121.0(9) . . ?
C35 C36 C37 119.3(8) . . ?
C38 C37 C36 119.4(9) . . ?
C37 C38 Cl4 117.6(9) . . ?
C39 C38 Cl4 119.9(8) . . ?
C39 C38 C37 122.5(8) . . ?
C38 C39 C40 118.5(8) . . ?
C35 C40 C39 120.0(9) . . ?
C42 C41 Ru2 71.4(5) . . ?
C42 C41 C46 118.0(9) . . ?
C42 C41 C47 117.0(10) . . ?
C46 C41 Ru2 69.9(5) . . ?
C46 C41 C47 124.8(10) . . ?
C47 C41 Ru2 126.1(7) . . ?
C41 C42 Ru2 71.4(5) . . ?
C43 C42 Ru2 72.0(5) . . ?
C43 C42 C41 119.3(9) . . ?
C42 C43 Ru2 71.4(6) . . ?
C42 C43 C44 123.9(11) . . ?
C44 C43 Ru2 72.0(5) . . ?
C43 C44 Ru2 69.8(6) . . ?
C43 C44 C50 120.3(11) . . ?
C45 C44 Ru2 69.4(6) . . ?
C45 C44 C43 114.3(11) . . ?
C45 C44 C50 125.4(12) . . ?
C50 C44 Ru2 126.6(7) . . ?
C44 C45 Ru2 75.0(7) . . ?
C44 C45 C46 126.0(11) . . ?
C46 C45 Ru2 72.0(6) . . ?
C41 C46 Ru2 71.1(5) . . ?
C45 C46 Ru2 70.9(6) . . ?
C45 C46 C41 118.4(10) . . ?
C41 C47 C48 111.9(10) . . ?
C41 C47 C49 111.0(9) . . ?
C49 C47 C48 111.4(11) . . ?

_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 2.672
_oxdiff_exptl_absorpt_empirical_full_min 0.372
