# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20190909_0m
_database_code_depnum_ccdc_archive 'CCDC 1954315'
loop_
_audit_author_name
_audit_author_address
'Sivanesan Dharmalingam'
;Korea Research Institute of Chemical Technology
South Korea
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 Cl2 N3 Ru'
_chemical_formula_weight         692.73

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.6977(4)
_cell_length_b                   11.9911(3)
_cell_length_c                   21.2056(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9080(10)
_cell_angle_gamma                90.00
_cell_volume                     3457.75(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(1)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(1)
_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            7350
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.79
_reflns_number_total             7350
_reflns_number_gt                5838
_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)+(0.0789P)²+2.0417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7350
_refine_ls_number_parameters     379
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.073
_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 0.499194(18) -0.01242(2) 0.239747(13) 0.04930(12) Uani 1 1 d . . .
Cl1 Cl 0.64438(8) 0.06888(9) 0.20867(6) 0.0793(3) Uani 1 1 d . . .
Cl2 Cl 0.37443(8) -0.09012(10) 0.29455(6) 0.0856(3) Uani 1 1 d . . .
N1 N 0.4308(2) 0.2227(2) 0.25397(15) 0.0627(7) Uani 1 1 d . . .
N2 N 0.3706(2) 0.1632(2) 0.16129(14) 0.0600(7) Uani 1 1 d . . .
N3 N 0.5857(2) -0.1518(2) 0.27557(13) 0.0582(7) Uani 1 1 d . . .
C1 C 0.4250(2) 0.1322(3) 0.21562(16) 0.0528(8) Uani 1 1 d . . .
H1 H 0.3666 0.1051 0.2334 0.063 Uiso 1 1 calc R . .
C2 C 0.3762(3) 0.3208(3) 0.2255(2) 0.0853(13) Uani 1 1 d . . .
H2A H 0.4191 0.3849 0.2240 0.102 Uiso 1 1 calc R . .
H2B H 0.3220 0.3404 0.2489 0.102 Uiso 1 1 calc R . .
C3 C 0.3403(4) 0.2801(3) 0.1607(2) 0.0820(12) Uani 1 1 d . . .
H3A H 0.2694 0.2867 0.1523 0.098 Uiso 1 1 calc R . .
H3B H 0.3701 0.3218 0.1288 0.098 Uiso 1 1 calc R . .
C4 C 0.4690(3) 0.2285(3) 0.32039(18) 0.0613(9) Uani 1 1 d . . .
C5 C 0.5607(3) 0.2767(3) 0.3384(2) 0.0683(10) Uani 1 1 d . . .
C6 C 0.5917(3) 0.2877(4) 0.4027(2) 0.0832(13) Uani 1 1 d . . .
H6A H 0.6533 0.3186 0.4152 0.100 Uiso 1 1 calc R . .
C7 C 0.5351(4) 0.2548(4) 0.4489(2) 0.0834(12) Uani 1 1 d . . .
C8 C 0.4449(4) 0.2125(4) 0.4296(2) 0.0853(13) Uani 1 1 d . . .
H8A H 0.4060 0.1906 0.4605 0.102 Uiso 1 1 calc R . .
C9 C 0.4068(3) 0.1999(4) 0.3656(2) 0.0735(11) Uani 1 1 d . . .
C10 C 0.6223(3) 0.3213(4) 0.2900(2) 0.0863(13) Uani 1 1 d . . .
H10A H 0.5895 0.3078 0.2481 0.129 Uiso 1 1 calc R . .
H10B H 0.6850 0.2846 0.2948 0.129 Uiso 1 1 calc R . .
H10C H 0.6317 0.4001 0.2962 0.129 Uiso 1 1 calc R . .
C11 C 0.5708(5) 0.2734(5) 0.5193(2) 0.122(2) Uani 1 1 d . . .
H11A H 0.5221 0.2464 0.5445 0.184 Uiso 1 1 calc R . .
H11B H 0.5813 0.3516 0.5270 0.184 Uiso 1 1 calc R . .
H11C H 0.6314 0.2339 0.5304 0.184 Uiso 1 1 calc R . .
C12 C 0.3010(3) 0.1658(5) 0.3467(3) 0.1036(16) Uani 1 1 d . . .
H12A H 0.2880 0.1624 0.3012 0.155 Uiso 1 1 calc R . .
H12B H 0.2580 0.2195 0.3626 0.155 Uiso 1 1 calc R . .
H12C H 0.2897 0.0938 0.3643 0.155 Uiso 1 1 calc R . .
C13 C 0.3343(3) 0.0947(3) 0.10775(17) 0.0584(8) Uani 1 1 d . . .
C14 C 0.2488(3) 0.0345(4) 0.10945(19) 0.0682(10) Uani 1 1 d . . .
C15 C 0.2142(4) -0.0288(4) 0.0555(3) 0.0839(13) Uani 1 1 d . . .
H15A H 0.1581 -0.0723 0.0562 0.101 Uiso 1 1 calc R . .
C16 C 0.2611(4) -0.0283(4) 0.0015(2) 0.0863(14) Uani 1 1 d . . .
C17 C 0.3436(4) 0.0353(4) 0.0011(2) 0.0815(12) Uani 1 1 d . . .
H17A H 0.3753 0.0367 -0.0353 0.098 Uiso 1 1 calc R . .
C18 C 0.3815(3) 0.0975(3) 0.05300(18) 0.0666(9) Uani 1 1 d . . .
C19 C 0.1928(3) 0.0401(5) 0.1667(2) 0.0936(15) Uani 1 1 d . . .
H19A H 0.2275 0.0869 0.1985 0.140 Uiso 1 1 calc R . .
H19B H 0.1868 -0.0336 0.1836 0.140 Uiso 1 1 calc R . .
H19C H 0.1284 0.0703 0.1542 0.140 Uiso 1 1 calc R . .
C20 C 0.2209(5) -0.0985(6) -0.0555(3) 0.139(2) Uani 1 1 d . . .
H20A H 0.2616 -0.0889 -0.0889 0.209 Uiso 1 1 calc R . .
H20B H 0.1550 -0.0753 -0.0701 0.209 Uiso 1 1 calc R . .
H20C H 0.2207 -0.1756 -0.0433 0.209 Uiso 1 1 calc R . .
C21 C 0.4726(3) 0.1677(4) 0.0504(2) 0.0918(14) Uani 1 1 d . . .
H21A H 0.4952 0.1595 0.0095 0.138 Uiso 1 1 calc R . .
H21B H 0.5232 0.1435 0.0828 0.138 Uiso 1 1 calc R . .
H21C H 0.4574 0.2445 0.0572 0.138 Uiso 1 1 calc R . .
C22 C 0.4688(3) -0.0861(3) 0.1668(2) 0.0774(12) Uani 1 1 d DU . .
H22A H 0.4514 -0.0423 0.1310 0.093 Uiso 1 1 calc R . .
C23 C 0.4678(7) -0.2024(5) 0.1568(3) 0.187(4) Uani 1 1 d DU . .
H23A H 0.4599 -0.2134 0.1112 0.224 Uiso 1 1 calc R . .
H23B H 0.4082 -0.2301 0.1718 0.224 Uiso 1 1 calc R . .
C24 C 0.5474(3) -0.2772(3) 0.18294(19) 0.0725(11) Uani 1 1 d D . .
C25 C 0.5939(3) -0.2445(3) 0.24774(19) 0.0724(11) Uani 1 1 d . . .
H25A H 0.6333 -0.2979 0.2701 0.087 Uiso 1 1 calc R . .
C26 C 0.5015(7) -0.3902(7) 0.1875(4) 0.213(5) Uani 1 1 d . . .
H26A H 0.4712 -0.4127 0.1463 0.320 Uiso 1 1 calc R . .
H26B H 0.4526 -0.3869 0.2164 0.320 Uiso 1 1 calc R . .
H26C H 0.5513 -0.4432 0.2028 0.320 Uiso 1 1 calc R . .
C27 C 0.6246(5) -0.2797(9) 0.1389(3) 0.178(4) Uani 1 1 d D . .
H27A H 0.6541 -0.2072 0.1376 0.267 Uiso 1 1 calc R . .
H27B H 0.5952 -0.3000 0.0971 0.267 Uiso 1 1 calc R . .
H27C H 0.6740 -0.3333 0.1538 0.267 Uiso 1 1 calc R . .
C28 C 0.6351(3) -0.1438(3) 0.34109(17) 0.0646(9) Uani 1 1 d . . .
H28A H 0.6218 -0.2123 0.3637 0.078 Uiso 1 1 calc R . .
C29 C 0.7448(3) -0.1297(4) 0.3445(2) 0.0774(11) Uani 1 1 d . . .
H29A H 0.7772 -0.2008 0.3401 0.093 Uiso 1 1 calc R . .
H29B H 0.7620 -0.0790 0.3120 0.093 Uiso 1 1 calc R . .
C30 C 0.7711(3) -0.0819(4) 0.4095(2) 0.0779(12) Uani 1 1 d D . .
C31 C 0.8604(4) -0.0790(6) 0.4480(3) 0.117(2) Uani 1 1 d . . .
H31A H 0.9168 -0.1084 0.4339 0.141 Uiso 1 1 calc R . .
C32 C 0.8641(6) -0.0320(7) 0.5073(3) 0.136(3) Uani 1 1 d D . .
H32A H 0.9233 -0.0309 0.5339 0.164 Uiso 1 1 calc R . .
C33 C 0.7820(8) 0.0131(6) 0.5279(3) 0.148(4) Uani 1 1 d D . .
H33A H 0.7855 0.0438 0.5684 0.178 Uiso 1 1 calc R . .
C34 C 0.6947(7) 0.0132(5) 0.4893(3) 0.131(3) Uani 1 1 d . . .
H34 H 0.6389 0.0446 0.5031 0.157 Uiso 1 1 calc R . .
C35 C 0.6901(4) -0.0341(4) 0.4294(2) 0.0802(12) Uani 1 1 d D . .
C36 C 0.6028(3) -0.0449(4) 0.3786(2) 0.0812(12) Uani 1 1 d . . .
H36A H 0.5939 0.0217 0.3525 0.097 Uiso 1 1 calc R . .
H36B H 0.5427 -0.0608 0.3968 0.097 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 C22 1.786(4) . ?
Ru1 C1 2.043(3) . ?
Ru1 N3 2.135(3) . ?
Ru1 Cl2 2.3700(10) . ?
Ru1 Cl1 2.3781(10) . ?
N1 C1 1.353(4) . ?
N1 C4 1.444(5) . ?
N1 C2 1.483(5) . ?
N2 C1 1.347(4) . ?
N2 C13 1.441(5) . ?
N2 C3 1.461(5) . ?
N3 C25 1.270(5) . ?
N3 C28 1.474(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.484(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.394(5) . ?
C4 C9 1.400(5) . ?
C5 C6 1.385(6) . ?
C5 C10 1.503(6) . ?
C6 C7 1.378(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.353(6) . ?
C7 C11 1.530(6) . ?
C8 C9 1.403(6) . ?
C8 H8A 0.9300 . ?
C9 C12 1.513(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.379(5) . ?
C13 C18 1.396(5) . ?
C14 C15 1.408(7) . ?
C14 C19 1.514(6) . ?
C15 C16 1.378(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.364(8) . ?
C16 C20 1.519(7) . ?
C17 C18 1.378(6) . ?
C17 H17A 0.9300 . ?
C18 C21 1.512(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.411(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.468(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.492(6) . ?
C24 C25 1.496(5) . ?
C24 C26 1.502(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.504(5) . ?
C28 C36 1.522(6) . ?
C28 H28A 0.9800 . ?
C29 C30 1.497(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.359(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.375(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.366(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.364(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.387(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.516(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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
C22 Ru1 C1 98.37(15) . . ?
C22 Ru1 N3 89.01(14) . . ?
C1 Ru1 N3 172.45(12) . . ?
C22 Ru1 Cl2 97.08(16) . . ?
C1 Ru1 Cl2 95.19(10) . . ?
N3 Ru1 Cl2 85.41(9) . . ?
C22 Ru1 Cl1 94.50(16) . . ?
C1 Ru1 Cl1 89.42(10) . . ?
N3 Ru1 Cl1 88.42(9) . . ?
Cl2 Ru1 Cl1 166.77(4) . . ?
C1 N1 C4 127.8(3) . . ?
C1 N1 C2 113.7(3) . . ?
C4 N1 C2 117.7(3) . . ?
C1 N2 C13 128.3(3) . . ?
C1 N2 C3 113.5(3) . . ?
C13 N2 C3 118.0(3) . . ?
C25 N3 C28 116.0(3) . . ?
C25 N3 Ru1 126.6(2) . . ?
C28 N3 Ru1 117.2(2) . . ?
N2 C1 N1 106.1(3) . . ?
N2 C1 Ru1 131.0(3) . . ?
N1 C1 Ru1 122.6(2) . . ?
N2 C1 H1 91.5 . . ?
N1 C1 H1 91.5 . . ?
Ru1 C1 H1 91.5 . . ?
N1 C2 C3 102.1(3) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C2 104.3(3) . . ?
N2 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
N2 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C9 121.1(4) . . ?
C5 C4 N1 119.7(3) . . ?
C9 C4 N1 118.6(3) . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 121.5(4) . . ?
C7 C6 C5 122.7(4) . . ?
C7 C6 H6A 118.7 . . ?
C5 C6 H6A 118.7 . . ?
C8 C7 C6 117.7(4) . . ?
C8 C7 C11 121.5(5) . . ?
C6 C7 C11 120.7(5) . . ?
C7 C8 C9 123.5(4) . . ?
C7 C8 H8A 118.3 . . ?
C9 C8 H8A 118.3 . . ?
C4 C9 C8 116.8(4) . . ?
C4 C9 C12 121.8(4) . . ?
C8 C9 C12 121.2(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.9(4) . . ?
C14 C13 N2 119.4(3) . . ?
C18 C13 N2 119.4(3) . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C19 120.8(4) . . ?
C15 C14 C19 121.5(4) . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C17 C16 C15 118.4(4) . . ?
C17 C16 C20 121.8(5) . . ?
C15 C16 C20 119.8(5) . . ?
C16 C17 C18 122.1(4) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C13 118.9(4) . . ?
C17 C18 C21 120.4(4) . . ?
C13 C18 C21 120.7(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Ru1 128.1(4) . . ?
C23 C22 H22A 116.0 . . ?
Ru1 C22 H22A 116.0 . . ?
C22 C23 C24 123.7(5) . . ?
C22 C23 H23A 106.4 . . ?
C24 C23 H23A 106.4 . . ?
C22 C23 H23B 106.4 . . ?
C24 C23 H23B 106.4 . . ?
H23A C23 H23B 106.5 . . ?
C23 C24 C27 109.0(6) . . ?
C23 C24 C25 113.7(4) . . ?
C27 C24 C25 108.9(4) . . ?
C23 C24 C26 106.2(6) . . ?
C27 C24 C26 110.9(6) . . ?
C25 C24 C26 108.2(4) . . ?
N3 C25 C24 127.2(3) . . ?
N3 C25 H25A 116.4 . . ?
C24 C25 H25A 116.4 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C29 113.3(3) . . ?
N3 C28 C36 114.4(3) . . ?
C29 C28 C36 103.8(3) . . ?
N3 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
C36 C28 H28A 108.3 . . ?
C30 C29 C28 102.4(3) . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C35 C30 C31 120.2(5) . . ?
C35 C30 C29 109.4(4) . . ?
C31 C30 C29 130.4(5) . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 119.3(8) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 120.5(5) . . ?
C30 C35 C36 110.3(4) . . ?
C34 C35 C36 129.2(6) . . ?
C35 C36 C28 100.6(3) . . ?
C35 C36 H36A 111.7 . . ?
C28 C36 H36A 111.7 . . ?
C35 C36 H36B 111.7 . . ?
C28 C36 H36B 111.7 . . ?
H36A C36 H36B 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ru1 N3 C25 -4.3(4) . . . . ?
C1 Ru1 N3 C25 -172.2(8) . . . . ?
Cl2 Ru1 N3 C25 92.9(4) . . . . ?
Cl1 Ru1 N3 C25 -98.8(4) . . . . ?
C22 Ru1 N3 C28 -179.2(3) . . . . ?
C1 Ru1 N3 C28 12.9(10) . . . . ?
Cl2 Ru1 N3 C28 -82.0(3) . . . . ?
Cl1 Ru1 N3 C28 86.3(3) . . . . ?
C13 N2 C1 N1 -173.0(3) . . . . ?
C3 N2 C1 N1 2.2(4) . . . . ?
C13 N2 C1 Ru1 12.4(6) . . . . ?
C3 N2 C1 Ru1 -172.5(3) . . . . ?
C4 N1 C1 N2 170.4(3) . . . . ?
C2 N1 C1 N2 1.2(4) . . . . ?
C4 N1 C1 Ru1 -14.4(5) . . . . ?
C2 N1 C1 Ru1 176.4(3) . . . . ?
C22 Ru1 C1 N2 -0.5(4) . . . . ?
N3 Ru1 C1 N2 167.3(8) . . . . ?
Cl2 Ru1 C1 N2 -98.5(3) . . . . ?
Cl1 Ru1 C1 N2 93.9(3) . . . . ?
C22 Ru1 C1 N1 -174.4(3) . . . . ?
N3 Ru1 C1 N1 -6.6(11) . . . . ?
Cl2 Ru1 C1 N1 87.6(3) . . . . ?
Cl1 Ru1 C1 N1 -79.9(3) . . . . ?
C1 N1 C2 C3 -3.8(5) . . . . ?
C4 N1 C2 C3 -174.2(4) . . . . ?
C1 N2 C3 C2 -4.5(5) . . . . ?
C13 N2 C3 C2 171.2(4) . . . . ?
N1 C2 C3 N2 4.6(5) . . . . ?
C1 N1 C4 C5 105.1(4) . . . . ?
C2 N1 C4 C5 -86.0(4) . . . . ?
C1 N1 C4 C9 -83.9(5) . . . . ?
C2 N1 C4 C9 85.0(5) . . . . ?
C9 C4 C5 C6 4.9(6) . . . . ?
N1 C4 C5 C6 175.5(3) . . . . ?
C9 C4 C5 C10 -171.9(4) . . . . ?
N1 C4 C5 C10 -1.2(6) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C10 C5 C6 C7 175.7(4) . . . . ?
C5 C6 C7 C8 -1.6(7) . . . . ?
C5 C6 C7 C11 -177.3(5) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C11 C7 C8 C9 176.2(5) . . . . ?
C5 C4 C9 C8 -5.8(6) . . . . ?
N1 C4 C9 C8 -176.6(4) . . . . ?
C5 C4 C9 C12 169.6(4) . . . . ?
N1 C4 C9 C12 -1.2(6) . . . . ?
C7 C8 C9 C4 3.1(7) . . . . ?
C7 C8 C9 C12 -172.3(5) . . . . ?
C1 N2 C13 C14 82.7(5) . . . . ?
C3 N2 C13 C14 -92.3(4) . . . . ?
C1 N2 C13 C18 -102.6(4) . . . . ?
C3 N2 C13 C18 82.5(5) . . . . ?
C18 C13 C14 C15 3.5(6) . . . . ?
N2 C13 C14 C15 178.2(3) . . . . ?
C18 C13 C14 C19 -174.4(4) . . . . ?
N2 C13 C14 C19 0.3(5) . . . . ?
C13 C14 C15 C16 -2.4(7) . . . . ?
C19 C14 C15 C16 175.5(5) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C14 C15 C16 C20 179.8(5) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C20 C16 C17 C18 -178.7(5) . . . . ?
C16 C17 C18 C13 0.4(7) . . . . ?
C16 C17 C18 C21 -179.4(5) . . . . ?
C14 C13 C18 C17 -2.6(6) . . . . ?
N2 C13 C18 C17 -177.2(4) . . . . ?
C14 C13 C18 C21 177.2(4) . . . . ?
N2 C13 C18 C21 2.6(5) . . . . ?
C1 Ru1 C22 C23 -156.8(7) . . . . ?
N3 Ru1 C22 C23 24.8(7) . . . . ?
Cl2 Ru1 C22 C23 -60.5(7) . . . . ?
Cl1 Ru1 C22 C23 113.1(7) . . . . ?
Ru1 C22 C23 C24 -46.4(12) . . . . ?
C22 C23 C24 C27 -85.5(9) . . . . ?
C22 C23 C24 C25 36.1(10) . . . . ?
C22 C23 C24 C26 155.0(8) . . . . ?
C28 N3 C25 C24 176.6(4) . . . . ?
Ru1 N3 C25 C24 1.7(7) . . . . ?
C23 C24 C25 N3 -14.7(8) . . . . ?
C27 C24 C25 N3 107.1(6) . . . . ?
C26 C24 C25 N3 -132.3(6) . . . . ?
C25 N3 C28 C29 76.2(5) . . . . ?
Ru1 N3 C28 C29 -108.4(3) . . . . ?
C25 N3 C28 C36 -165.0(4) . . . . ?
Ru1 N3 C28 C36 10.4(5) . . . . ?
N3 C28 C29 C30 159.6(3) . . . . ?
C36 C28 C29 C30 34.9(4) . . . . ?
C28 C29 C30 C35 -21.6(5) . . . . ?
C28 C29 C30 C31 159.6(5) . . . . ?
C35 C30 C31 C32 3.1(9) . . . . ?
C29 C30 C31 C32 -178.1(6) . . . . ?
C30 C31 C32 C33 -1.2(12) . . . . ?
C31 C32 C33 C34 -0.7(13) . . . . ?
C32 C33 C34 C35 0.7(12) . . . . ?
C31 C30 C35 C34 -3.1(8) . . . . ?
C29 C30 C35 C34 177.9(5) . . . . ?
C31 C30 C35 C36 178.3(5) . . . . ?
C29 C30 C35 C36 -0.7(6) . . . . ?
C33 C34 C35 C30 1.2(10) . . . . ?
C33 C34 C35 C36 179.5(6) . . . . ?
C30 C35 C36 C28 22.3(5) . . . . ?
C34 C35 C36 C28 -156.2(6) . . . . ?
N3 C28 C36 C35 -158.6(4) . . . . ?
C29 C28 C36 C35 -34.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.79
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.074

# start Validation Reply Form
_vrf_PLAT241_20190909_0m         
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of C23 Check
RESPONSE:The alert B could rise from the partial disorder of
 the carbons (C23 and C24)
 attached to the tertiary butyl group and the methyl groups (C26 and C27) of 
the tertiary group in the complex 4. 
;
_vrf_PLAT242_20190909_0m         
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of C24 Check
RESPONSE: The alert B could rise from the partial disorder of
 the carbons (C23 and C24)
 attached to the tertiary butyl group and the methyl groups (C26 and C27) of 
the tertiary group in the complex 4.
;
# end Validation Reply Form 


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3 and pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
