# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1815967'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(bpy)2Ru(?-qlca)NiCl2]Cl nH2O MeOH'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H38.86 Cl3 N8 Ni O5.43 Ru'
_chemical_formula_weight         948.64

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   12.458(7)
_cell_length_b                   11.207(7)
_cell_length_c                   15.772(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.850(8)
_cell_angle_gamma                90.00
_cell_volume                     2155(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1108
_cell_measurement_theta_min      2.2458
_cell_measurement_theta_max      16.0987

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             967
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2277
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         16.20
_reflns_number_total             1741
_reflns_number_gt                1537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0684P)²+8.0698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.17(6)
_refine_ls_number_reflns         1741
_refine_ls_number_parameters     508
_refine_ls_number_restraints     637
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


_vrf_REFNR01_I                   
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: Crystal quality was low. 
Several crystals have been measured without better result. 
This data are for the better crystal found
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystal quality was low. 
Several crystals have been measured without better result. 
This data are for the better crystal found
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      16.20 Degree
RESPONSE: Crystal quality was low. 
Several crystals have been measured without better result. 
This data are for the better crystal found
;
_vrf_PLAT090_I                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       2.34 Note  
RESPONSE: Crystal quality was low. 
Several crystals have been measured without better result. 
This data are for the better crystal found
;

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
C1 C 0.4667(16) 0.211(2) 0.7030(13) 0.032(4) Uani 1 1 d U . .
H1 H 0.5197 0.1879 0.7525 0.038 Uiso 1 1 calc R . .
C2 C 0.3889(17) 0.1273(19) 0.6664(13) 0.043(5) Uani 1 1 d U . .
H2 H 0.3870 0.0493 0.6896 0.051 Uiso 1 1 calc R . .
C3 C 0.3120(16) 0.167(2) 0.5914(13) 0.042(5) Uani 1 1 d U . .
H3 H 0.2588 0.1125 0.5614 0.050 Uiso 1 1 calc R . .
C4 C 0.3145(16) 0.2835(19) 0.5621(13) 0.035(4) Uani 1 1 d U . .
H4 H 0.2594 0.3112 0.5154 0.043 Uiso 1 1 calc R . .
C5 C 0.3990(17) 0.360(2) 0.6021(13) 0.030(4) Uani 1 1 d U . .
C6 C 0.4097(15) 0.4880(18) 0.5789(12) 0.024(4) Uani 1 1 d U . .
C7 C 0.3463(15) 0.5407(18) 0.5013(11) 0.022(4) Uani 1 1 d U . .
H7 H 0.2939 0.4952 0.4621 0.026 Uiso 1 1 calc R . .
C8 C 0.3640(15) 0.6578(19) 0.4858(12) 0.023(4) Uani 1 1 d U . .
H8 H 0.3221 0.6944 0.4354 0.028 Uiso 1 1 calc R . .
C9 C 0.4400(16) 0.7240(18) 0.5404(12) 0.027(4) Uani 1 1 d U . .
H9 H 0.4497 0.8062 0.5292 0.032 Uiso 1 1 calc R . .
C10 C 0.5030(14) 0.669(2) 0.6128(12) 0.024(4) Uani 1 1 d U . .
H10 H 0.5568 0.7158 0.6500 0.029 Uiso 1 1 calc R . .
C11 C 0.7678(16) 0.2833(18) 0.8176(14) 0.026(4) Uani 1 1 d U . .
H11 H 0.7891 0.2831 0.7631 0.032 Uiso 1 1 calc R . .
C12 C 0.8330(16) 0.2164(18) 0.8915(12) 0.030(4) Uani 1 1 d U . .
H12 H 0.8960 0.1727 0.8844 0.036 Uiso 1 1 calc R . .
C13 C 0.8012(15) 0.2178(18) 0.9730(13) 0.029(4) Uani 1 1 d U . .
H13 H 0.8415 0.1750 1.0211 0.035 Uiso 1 1 calc R . .
C14 C 0.7068(15) 0.2854(17) 0.9799(13) 0.029(4) Uani 1 1 d U . .
H14 H 0.6832 0.2876 1.0334 0.035 Uiso 1 1 calc R . .
C15 C 0.6464(15) 0.3511(18) 0.9062(13) 0.020(4) Uani 1 1 d U . .
C16 C 0.5490(15) 0.4226(18) 0.9041(13) 0.024(4) Uani 1 1 d U . .
C17 C 0.5032(14) 0.434(2) 0.9755(12) 0.028(4) Uani 1 1 d U . .
H17 H 0.5354 0.3952 1.0282 0.034 Uiso 1 1 calc R . .
C18 C 0.4080(16) 0.5036(16) 0.9703(12) 0.030(4) Uani 1 1 d U . .
H18 H 0.3756 0.5154 1.0192 0.036 Uiso 1 1 calc R . .
C19 C 0.3629(16) 0.5550(19) 0.8891(12) 0.030(4) Uani 1 1 d U . .
H19 H 0.2960 0.5982 0.8811 0.036 Uiso 1 1 calc R . .
C20 C 0.4176(16) 0.5418(19) 0.8205(13) 0.027(4) Uani 1 1 d U . .
H20 H 0.3895 0.5823 0.7677 0.033 Uiso 1 1 calc R . .
C21 C 1.0066(17) 0.5886(19) 0.5651(13) 0.032(4) Uani 1 1 d U . .
H21 H 1.0621 0.6480 0.5778 0.039 Uiso 1 1 calc R . .
C22 C 1.0066(16) 0.5134(18) 0.4928(13) 0.031(4) Uani 1 1 d U . .
H22 H 1.0596 0.5226 0.4577 0.038 Uiso 1 1 calc R . .
C23 C 0.9266(15) 0.4259(18) 0.4751(12) 0.030(4) Uani 1 1 d U . .
H23 H 0.9242 0.3738 0.4273 0.036 Uiso 1 1 calc R . .
C24 C 0.8484(15) 0.4139(17) 0.5279(12) 0.025(4) Uani 1 1 d U . .
H24 H 0.7934 0.3540 0.5166 0.030 Uiso 1 1 calc R . .
C25 C 0.8544(16) 0.4934(18) 0.5981(12) 0.021(4) Uani 1 1 d U . .
C26 C 0.7703(17) 0.4939(18) 0.6517(13) 0.022(4) Uani 1 1 d U . .
C27 C 0.7181(16) 0.6562(18) 0.8334(12) 0.027(4) Uani 1 1 d U . .
H27A H 0.7121 0.6064 0.8841 0.032 Uiso 1 1 calc R . .
H27B H 0.6504 0.7049 0.8207 0.032 Uiso 1 1 calc R . .
C28 C 0.8060(17) 0.7415(18) 0.8665(13) 0.021(4) Uani 1 1 d U . .
C29 C 0.7885(15) 0.8020(17) 0.9426(11) 0.019(4) Uani 1 1 d U . .
H29 H 0.7233 0.7853 0.9628 0.023 Uiso 1 1 calc R . .
C30 C 0.8610(15) 0.8824(17) 0.9873(12) 0.019(4) Uani 1 1 d U . .
H30 H 0.8502 0.9179 1.0396 0.022 Uiso 1 1 calc R . .
C31 C 0.9547(16) 0.9102(17) 0.9507(12) 0.023(4) Uani 1 1 d U . .
C32 C 1.0375(16) 0.9947(16) 0.9882(13) 0.029(4) Uani 1 1 d U . .
H32 H 1.0329 1.0323 1.0413 0.035 Uiso 1 1 calc R . .
C33 C 1.1214(17) 1.0219(19) 0.9499(12) 0.031(4) Uani 1 1 d U . .
H33 H 1.1730 1.0803 0.9760 0.037 Uiso 1 1 calc R . .
C34 C 1.1355(14) 0.968(2) 0.8740(11) 0.028(4) Uani 1 1 d U . .
H34 H 1.1943 0.9923 0.8480 0.034 Uiso 1 1 calc R . .
C35 C 1.0632(15) 0.8779(18) 0.8351(12) 0.024(4) Uani 1 1 d U . .
H35 H 1.0747 0.8360 0.7853 0.029 Uiso 1 1 calc R . .
C36 C 0.9712(16) 0.8523(19) 0.8743(13) 0.024(4) Uani 1 1 d U . .
N1 N 0.4730(13) 0.3225(17) 0.6742(10) 0.028(4) Uani 1 1 d U . .
N2 N 0.4919(12) 0.5549(15) 0.6329(9) 0.020(4) Uani 1 1 d U . .
N3 N 0.6785(13) 0.3441(14) 0.8279(11) 0.023(4) Uani 1 1 d U . .
N4 N 0.5071(12) 0.4754(15) 0.8258(9) 0.026(4) Uani 1 1 d U . .
N5 N 0.9337(13) 0.5817(14) 0.6167(9) 0.025(4) Uani 1 1 d U . .
N6 N 0.7886(12) 0.5753(15) 0.7174(10) 0.027(4) Uani 1 1 d U . .
N7 N 0.7074(12) 0.5782(15) 0.7665(10) 0.028(4) Uani 1 1 d U . .
N8 N 0.8949(14) 0.7679(14) 0.8355(10) 0.028(4) Uani 1 1 d U . .
O1 O 0.6884(10) 0.4226(12) 0.6400(7) 0.023(3) Uani 1 1 d U . .
Ni1 Ni 0.9215(2) 0.6801(3) 0.72562(16) 0.0284(9) Uani 1 1 d U . .
Ru1 Ru 0.58995(13) 0.45120(16) 0.72902(10) 0.0257(7) Uani 1 1 d U . .
Cl1 Cl 1.0693(4) 0.5695(5) 0.8061(3) 0.0325(17) Uani 1 1 d U . .
Cl2 Cl 0.8656(4) 0.8501(5) 0.6429(3) 0.0326(18) Uani 1 1 d U . .
C2M C 1.6727(16) 0.985(2) 0.7528(13) 0.058(7) Uani 1 1 d U . .
H2M1 H 1.7488 1.0130 0.7668 0.087 Uiso 1 1 calc R . .
H2M2 H 1.6343 1.0222 0.6990 0.087 Uiso 1 1 calc R . .
H2M3 H 1.6720 0.8979 0.7456 0.087 Uiso 1 1 calc R . .
O2M O 1.6164(12) 1.0169(14) 0.8249(10) 0.060(5) Uani 1 1 d U . .
H2M H 1.5639 0.9699 0.8248 0.090 Uiso 1 1 calc R . .
O1W O 1.2094(10) 0.7292(12) 0.6849(8) 0.052(5) Uani 1 1 d U . .
H11W H 1.1857 0.6771 0.7155 0.078 Uiso 1 1 d R . .
H21W H 1.2504 0.7768 0.7188 0.078 Uiso 1 1 d R . .
Cl3 Cl 1.4159(6) 0.8518(7) 0.8004(4) 0.077(2) Uani 1 1 d U . .
O2W O 0.8858(17) 0.1447(19) 0.6777(12) 0.139(9) Uani 1 1 d U . .
H12W H 0.8565 0.1681 0.6259 0.209 Uiso 1 1 d R . .
H22W H 0.8939 0.0694 0.6746 0.209 Uiso 1 1 d R . .
O5W O 1.038(3) 0.250(4) 0.725(2) 0.31(2) Uani 1 1 d U . .
H15W H 1.0458 0.3244 0.7418 0.466 Uiso 1 1 d R . .
H25W H 1.1195 0.2333 0.7417 0.466 Uiso 1 1 d R . .
O4W O 1.345(4) 0.167(6) 0.880(3) 0.20(3) Uani 0.46(4) 1 d PU . .
H14W H 1.2670 0.2169 0.8751 0.300 Uiso 0.46(4) 1 d PR . .
H24W H 1.4067 0.2340 0.8751 0.300 Uiso 0.46(4) 1 d PR . .


_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 N1 1.33(2) . ?
C1 C2 1.39(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.43(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.39(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.38(2) . ?
C5 C6 1.49(3) . ?
C6 N2 1.41(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.36(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.34(2) . ?
C10 H10 0.9500 . ?
C11 N3 1.34(2) . ?
C11 C12 1.48(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.42(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.45(2) . ?
C14 H14 0.9500 . ?
C15 N3 1.38(2) . ?
C15 C16 1.45(2) . ?
C16 C17 1.37(2) . ?
C16 N4 1.37(2) . ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.41(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(2) . ?
C19 H19 0.9500 . ?
C20 N4 1.33(2) . ?
C20 H20 0.9500 . ?
C21 N5 1.34(2) . ?
C21 C22 1.42(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.41(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24 0.9500 . ?
C25 N5 1.39(2) . ?
C25 C26 1.48(3) . ?
C26 O1 1.28(2) . ?
C26 N6 1.36(2) . ?
C27 N7 1.36(2) . ?
C27 C28 1.47(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N8 1.33(2) . ?
C28 C29 1.43(2) . ?
C29 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.44(2) . ?
C30 H30 0.9500 . ?
C31 C36 1.42(2) . ?
C31 C32 1.44(2) . ?
C32 C33 1.35(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.44(2) . ?
C35 H35 0.9500 . ?
C36 N8 1.39(2) . ?
N1 Ru1 2.106(16) . ?
N2 Ru1 2.093(15) . ?
N3 Ru1 2.094(16) . ?
N4 Ru1 2.029(15) . ?
N5 Ni1 2.073(16) . ?
N6 N7 1.394(19) . ?
N6 Ni1 2.013(16) . ?
N7 Ru1 2.040(17) . ?
N8 Ni1 2.077(16) . ?
O1 Ru1 2.070(12) . ?
Ni1 Cl2 2.333(6) . ?
Ni1 Cl1 2.362(6) . ?
C2M O2M 1.50(2) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O2M H2M 0.8400 . ?
O1W H11W 0.8484 . ?
O1W H21W 0.8475 . ?
O2W H12W 0.8643 . ?
O2W H22W 0.8533 . ?
O5W H15W 0.8766 . ?
O5W H25W 1.0137 . ?
O4W H14W 1.1135 . ?
O4W H24W 1.0914 . ?

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 C1 C2 125.2(19) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C1 C2 C3 115(2) . . ?
C1 C2 H2 122.4 . . ?
C3 C2 H2 122.4 . . ?
C4 C3 C2 120(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120(2) . . ?
N1 C5 C6 114.9(19) . . ?
C4 C5 C6 125(2) . . ?
N2 C6 C7 120.0(17) . . ?
N2 C6 C5 117.0(18) . . ?
C7 C6 C5 122.8(18) . . ?
C8 C7 C6 117.8(19) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C9 122.0(19) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.8(19) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 123.4(19) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 119.7(19) . . ?
N3 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.8(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 117.7(19) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C13 C14 C15 120.7(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N3 C15 C14 119.5(18) . . ?
N3 C15 C16 114.0(18) . . ?
C14 C15 C16 126.5(19) . . ?
C17 C16 N4 123.7(19) . . ?
C17 C16 C15 121.4(19) . . ?
N4 C16 C15 114.9(19) . . ?
C16 C17 C18 119.5(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 117(2) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N4 C20 C19 123(2) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N5 C21 C22 124(2) . . ?
N5 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C23 C22 C21 118(2) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 C23 C24 120(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.1(19) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N5 C25 C24 122.5(19) . . ?
N5 C25 C26 115.8(19) . . ?
C24 C25 C26 121.5(19) . . ?
O1 C26 N6 122.1(19) . . ?
O1 C26 C25 123.6(19) . . ?
N6 C26 C25 114.3(19) . . ?
N7 C27 C28 130.1(19) . . ?
N7 C27 H27A 104.8 . . ?
C28 C27 H27A 104.8 . . ?
N7 C27 H27B 104.8 . . ?
C28 C27 H27B 104.8 . . ?
H27A C27 H27B 105.8 . . ?
N8 C28 C29 118.9(19) . . ?
N8 C28 C27 129(2) . . ?
C29 C28 C27 112.0(19) . . ?
C30 C29 C28 123.1(19) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 C31 116.2(18) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C36 C31 C32 115.8(19) . . ?
C36 C31 C30 120.8(18) . . ?
C32 C31 C30 123.4(18) . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 120.5(19) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 116.7(19) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
N8 C36 C31 118.7(19) . . ?
N8 C36 C35 118.7(18) . . ?
C31 C36 C35 122.7(19) . . ?
C1 N1 C5 119.6(18) . . ?
C1 N1 Ru1 125.7(14) . . ?
C5 N1 Ru1 114.7(15) . . ?
C10 N2 C6 117.8(16) . . ?
C10 N2 Ru1 129.2(13) . . ?
C6 N2 Ru1 112.7(12) . . ?
C11 N3 C15 122.6(18) . . ?
C11 N3 Ru1 121.6(15) . . ?
C15 N3 Ru1 115.5(13) . . ?
C20 N4 C16 117.3(18) . . ?
C20 N4 Ru1 125.2(14) . . ?
C16 N4 Ru1 117.5(14) . . ?
C21 N5 C25 117.1(18) . . ?
C21 N5 Ni1 130.3(14) . . ?
C25 N5 Ni1 112.6(14) . . ?
C26 N6 N7 114.2(17) . . ?
C26 N6 Ni1 116.5(14) . . ?
N7 N6 Ni1 129.2(13) . . ?
C27 N7 N6 118.8(17) . . ?
C27 N7 Ru1 128.7(14) . . ?
N6 N7 Ru1 112.4(12) . . ?
C28 N8 C36 122.3(17) . . ?
C28 N8 Ni1 119.2(14) . . ?
C36 N8 Ni1 118.5(14) . . ?
C26 O1 Ru1 111.8(13) . . ?
N6 Ni1 N5 80.5(7) . . ?
N6 Ni1 N8 93.4(7) . . ?
N5 Ni1 N8 174.0(7) . . ?
N6 Ni1 Cl2 107.1(5) . . ?
N5 Ni1 Cl2 92.0(4) . . ?
N8 Ni1 Cl2 90.0(5) . . ?
N6 Ni1 Cl1 105.6(5) . . ?
N5 Ni1 Cl1 89.1(4) . . ?
N8 Ni1 Cl1 92.3(5) . . ?
Cl2 Ni1 Cl1 147.1(2) . . ?
N4 Ru1 N7 97.7(7) . . ?
N4 Ru1 O1 174.2(6) . . ?
N7 Ru1 O1 79.3(6) . . ?
N4 Ru1 N2 99.2(6) . . ?
N7 Ru1 N2 95.7(6) . . ?
O1 Ru1 N2 86.2(5) . . ?
N4 Ru1 N3 77.7(7) . . ?
N7 Ru1 N3 87.0(6) . . ?
O1 Ru1 N3 97.0(6) . . ?
N2 Ru1 N3 176.2(7) . . ?
N4 Ru1 N1 89.1(6) . . ?
N7 Ru1 N1 172.6(7) . . ?
O1 Ru1 N1 94.1(6) . . ?
N2 Ru1 N1 80.3(6) . . ?
N3 Ru1 N1 97.3(7) . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C2M O2M H2M 109.5 . . ?
H11W O1W H21W 108.1 . . ?
H12W O2W H22W 106.1 . . ?
H15W O5W H25W 92.9 . . ?
H14W O4W H24W 105.2 . . ?

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
N1 C1 C2 C3 1(3) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C3 C4 C5 N1 -5(3) . . . . ?
C3 C4 C5 C6 -178.2(19) . . . . ?
N1 C5 C6 N2 -1(3) . . . . ?
C4 C5 C6 N2 172.4(17) . . . . ?
N1 C5 C6 C7 174.1(16) . . . . ?
C4 C5 C6 C7 -13(3) . . . . ?
N2 C6 C7 C8 -4(3) . . . . ?
C5 C6 C7 C8 -179.0(19) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C9 C10 N2 -1(3) . . . . ?
N3 C11 C12 C13 0(3) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 N3 2(3) . . . . ?
C13 C14 C15 C16 179.6(18) . . . . ?
N3 C15 C16 C17 176.9(18) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
N3 C15 C16 N4 -2(2) . . . . ?
C14 C15 C16 N4 -179.7(18) . . . . ?
N4 C16 C17 C18 0(3) . . . . ?
C15 C16 C17 C18 -179.5(17) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C18 C19 C20 -4(3) . . . . ?
C18 C19 C20 N4 5(3) . . . . ?
N5 C21 C22 C23 -1(3) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 N5 0(3) . . . . ?
C23 C24 C25 C26 174.5(16) . . . . ?
N5 C25 C26 O1 176.2(15) . . . . ?
C24 C25 C26 O1 1(3) . . . . ?
N5 C25 C26 N6 -6(2) . . . . ?
C24 C25 C26 N6 179.4(15) . . . . ?
N7 C27 C28 N8 4(4) . . . . ?
N7 C27 C28 C29 -176.2(19) . . . . ?
N8 C28 C29 C30 -3(3) . . . . ?
C27 C28 C29 C30 177.4(17) . . . . ?
C28 C29 C30 C31 4(3) . . . . ?
C29 C30 C31 C36 -3(3) . . . . ?
C29 C30 C31 C32 178.5(17) . . . . ?
C36 C31 C32 C33 4(3) . . . . ?
C30 C31 C32 C33 -177.1(17) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 5(3) . . . . ?
C32 C31 C36 N8 178.9(16) . . . . ?
C30 C31 C36 N8 0(3) . . . . ?
C32 C31 C36 C35 -1(3) . . . . ?
C30 C31 C36 C35 179.5(17) . . . . ?
C34 C35 C36 N8 177.0(16) . . . . ?
C34 C35 C36 C31 -3(3) . . . . ?
C2 C1 N1 C5 -1(3) . . . . ?
C2 C1 N1 Ru1 179.8(15) . . . . ?
C4 C5 N1 C1 3(3) . . . . ?
C6 C5 N1 C1 176.5(19) . . . . ?
C4 C5 N1 Ru1 -177.4(15) . . . . ?
C6 C5 N1 Ru1 -4(2) . . . . ?
C9 C10 N2 C6 -2(3) . . . . ?
C9 C10 N2 Ru1 171.7(13) . . . . ?
C7 C6 N2 C10 5(3) . . . . ?
C5 C6 N2 C10 179.7(17) . . . . ?
C7 C6 N2 Ru1 -170.1(13) . . . . ?
C5 C6 N2 Ru1 5(2) . . . . ?
C12 C11 N3 C15 2(3) . . . . ?
C12 C11 N3 Ru1 175.1(13) . . . . ?
C14 C15 N3 C11 -3(3) . . . . ?
C16 C15 N3 C11 179.0(17) . . . . ?
C14 C15 N3 Ru1 -176.5(13) . . . . ?
C16 C15 N3 Ru1 6(2) . . . . ?
C19 C20 N4 C16 -3(3) . . . . ?
C19 C20 N4 Ru1 179.5(14) . . . . ?
C17 C16 N4 C20 1(3) . . . . ?
C15 C16 N4 C20 179.9(17) . . . . ?
C17 C16 N4 Ru1 178.2(16) . . . . ?
C15 C16 N4 Ru1 -2(2) . . . . ?
C22 C21 N5 C25 1(3) . . . . ?
C22 C21 N5 Ni1 178.7(13) . . . . ?
C24 C25 N5 C21 -1(3) . . . . ?
C26 C25 N5 C21 -175.5(15) . . . . ?
C24 C25 N5 Ni1 -178.6(13) . . . . ?
C26 C25 N5 Ni1 6.5(19) . . . . ?
O1 C26 N6 N7 -4(2) . . . . ?
C25 C26 N6 N7 178.2(14) . . . . ?
O1 C26 N6 Ni1 -179.9(13) . . . . ?
C25 C26 N6 Ni1 2(2) . . . . ?
C28 C27 N7 N6 -1(3) . . . . ?
C28 C27 N7 Ru1 174.3(15) . . . . ?
C26 N6 N7 C27 180.0(16) . . . . ?
Ni1 N6 N7 C27 -4(2) . . . . ?
C26 N6 N7 Ru1 3.6(18) . . . . ?
Ni1 N6 N7 Ru1 179.3(8) . . . . ?
C29 C28 N8 C36 0(3) . . . . ?
C27 C28 N8 C36 179.6(18) . . . . ?
C29 C28 N8 Ni1 179.7(13) . . . . ?
C27 C28 N8 Ni1 0(3) . . . . ?
C31 C36 N8 C28 2(3) . . . . ?
C35 C36 N8 C28 -178.1(17) . . . . ?
C31 C36 N8 Ni1 -178.4(13) . . . . ?
C35 C36 N8 Ni1 2(2) . . . . ?
N6 C26 O1 Ru1 2(2) . . . . ?
C25 C26 O1 Ru1 179.6(13) . . . . ?
C26 N6 Ni1 N5 1.2(13) . . . . ?
N7 N6 Ni1 N5 -174.4(15) . . . . ?
C26 N6 Ni1 N8 -178.6(13) . . . . ?
N7 N6 Ni1 N8 5.8(15) . . . . ?
C26 N6 Ni1 Cl2 90.4(13) . . . . ?
N7 N6 Ni1 Cl2 -85.2(14) . . . . ?
C26 N6 Ni1 Cl1 -85.2(13) . . . . ?
N7 N6 Ni1 Cl1 99.2(14) . . . . ?
C21 N5 Ni1 N6 178.0(16) . . . . ?
C25 N5 Ni1 N6 -4.2(12) . . . . ?
C21 N5 Ni1 N8 -180(5) . . . . ?
C25 N5 Ni1 N8 -2(7) . . . . ?
C21 N5 Ni1 Cl2 71.1(16) . . . . ?
C25 N5 Ni1 Cl2 -111.2(12) . . . . ?
C21 N5 Ni1 Cl1 -76.0(16) . . . . ?
C25 N5 Ni1 Cl1 101.7(12) . . . . ?
C28 N8 Ni1 N6 -3.1(15) . . . . ?
C36 N8 Ni1 N6 176.8(14) . . . . ?
C28 N8 Ni1 N5 -5(7) . . . . ?
C36 N8 Ni1 N5 175(5) . . . . ?
C28 N8 Ni1 Cl2 104.0(14) . . . . ?
C36 N8 Ni1 Cl2 -76.1(13) . . . . ?
C28 N8 Ni1 Cl1 -108.9(14) . . . . ?
C36 N8 Ni1 Cl1 71.0(13) . . . . ?
C20 N4 Ru1 N7 96.5(16) . . . . ?
C16 N4 Ru1 N7 -80.9(14) . . . . ?
C20 N4 Ru1 O1 156(6) . . . . ?
C16 N4 Ru1 O1 -22(7) . . . . ?
C20 N4 Ru1 N2 -0.6(17) . . . . ?
C16 N4 Ru1 N2 -178.0(14) . . . . ?
C20 N4 Ru1 N3 -178.3(17) . . . . ?
C16 N4 Ru1 N3 4.3(13) . . . . ?
C20 N4 Ru1 N1 -80.6(16) . . . . ?
C16 N4 Ru1 N1 102.0(14) . . . . ?
C27 N7 Ru1 N4 -3.2(17) . . . . ?
N6 N7 Ru1 N4 172.7(11) . . . . ?
C27 N7 Ru1 O1 -178.1(17) . . . . ?
N6 N7 Ru1 O1 -2.2(11) . . . . ?
C27 N7 Ru1 N2 96.9(17) . . . . ?
N6 N7 Ru1 N2 -87.2(11) . . . . ?
C27 N7 Ru1 N3 -80.4(16) . . . . ?
N6 N7 Ru1 N3 95.5(12) . . . . ?
C27 N7 Ru1 N1 154(5) . . . . ?
N6 N7 Ru1 N1 -30(6) . . . . ?
C26 O1 Ru1 N4 -60(7) . . . . ?
C26 O1 Ru1 N7 0.4(11) . . . . ?
C26 O1 Ru1 N2 97.0(12) . . . . ?
C26 O1 Ru1 N3 -85.1(12) . . . . ?
C26 O1 Ru1 N1 176.9(12) . . . . ?
C10 N2 Ru1 N4 93.2(17) . . . . ?
C6 N2 Ru1 N4 -92.8(12) . . . . ?
C10 N2 Ru1 N7 -5.6(18) . . . . ?
C6 N2 Ru1 N7 168.3(12) . . . . ?
C10 N2 Ru1 O1 -84.5(16) . . . . ?
C6 N2 Ru1 O1 89.5(12) . . . . ?
C10 N2 Ru1 N3 129(10) . . . . ?
C6 N2 Ru1 N3 -57(11) . . . . ?
C10 N2 Ru1 N1 -179.3(17) . . . . ?
C6 N2 Ru1 N1 -5.3(12) . . . . ?
C11 N3 Ru1 N4 -178.7(15) . . . . ?
C15 N3 Ru1 N4 -5.6(13) . . . . ?
C11 N3 Ru1 N7 -80.1(15) . . . . ?
C15 N3 Ru1 N7 93.0(14) . . . . ?
C11 N3 Ru1 O1 -1.3(15) . . . . ?
C15 N3 Ru1 O1 171.9(13) . . . . ?
C11 N3 Ru1 N2 145(10) . . . . ?
C15 N3 Ru1 N2 -42(11) . . . . ?
C11 N3 Ru1 N1 93.8(15) . . . . ?
C15 N3 Ru1 N1 -93.1(13) . . . . ?
C1 N1 Ru1 N4 -75.9(17) . . . . ?
C5 N1 Ru1 N4 104.6(14) . . . . ?
C1 N1 Ru1 N7 127(5) . . . . ?
C5 N1 Ru1 N7 -53(6) . . . . ?
C1 N1 Ru1 O1 99.2(17) . . . . ?
C5 N1 Ru1 O1 -80.3(13) . . . . ?
C1 N1 Ru1 N2 -175.4(17) . . . . ?
C5 N1 Ru1 N2 5.1(13) . . . . ?
C1 N1 Ru1 N3 1.6(17) . . . . ?
C5 N1 Ru1 N3 -177.9(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        16.20
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.079
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH / EtOEt'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Catalytic
