# 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_2OMe
_database_code_depnum_ccdc_archive 'CCDC 1861548'
#Added by publCIF



_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[(phen)2Ru(dmbp)]Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36H28N6O2Ru, C2H3N, 2(Cl), H2O'
_chemical_formula_sum            'C38 H33 Cl2 N7 O3 Ru'
_chemical_formula_weight         807.68

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.1716(4)
_cell_length_b                   20.3819(9)
_cell_length_c                   16.9731(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.121(2)
_cell_angle_gamma                90
_cell_volume                     3518.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9233
_cell_measurement_theta_min      2.4004
_cell_measurement_theta_max      31.3515

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143009
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         31.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11574
_reflns_number_gt                10207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Shelrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+1.4103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11574
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.18233(2) 0.66717(2) 0.29086(2) 0.02161(3) Uani 1 1 d . . . . .
O1 O 0.17897(11) 0.81368(5) 0.35127(6) 0.0375(2) Uani 1 1 d . . . . .
O2 O 0.03450(11) 0.54214(5) 0.21525(6) 0.0376(2) Uani 1 1 d . . . . .
N1 N 0.09762(10) 0.71602(5) 0.38526(6) 0.02536(19) Uani 1 1 d . . . . .
N2 N 0.03661(10) 0.60095(5) 0.32673(6) 0.02618(19) Uani 1 1 d . . . . .
N3 N 0.06239(11) 0.70734(6) 0.20434(6) 0.0282(2) Uani 1 1 d . . . . .
N4 N 0.25078(11) 0.61770(5) 0.19452(7) 0.0296(2) Uani 1 1 d . . . . .
N5 N 0.34021(10) 0.72834(5) 0.27170(6) 0.02387(18) Uani 1 1 d . . . . .
N6 N 0.31732(10) 0.62936(5) 0.37201(6) 0.02505(19) Uani 1 1 d . . . . .
C1 C 0.11284(13) 0.77982(7) 0.40457(8) 0.0302(2) Uani 1 1 d . . . . .
C2 C 0.06340(16) 0.80622(8) 0.47404(9) 0.0414(3) Uani 1 1 d . . . . .
H2 H 0.0745 0.8509 0.4861 0.050 Uiso 1 1 calc R U . . .
C3 C -0.00192(17) 0.76501(9) 0.52428(9) 0.0453(4) Uani 1 1 d . . . . .
H3 H -0.0328 0.7812 0.5724 0.054 Uiso 1 1 calc R U . . .
C4 C -0.02242(14) 0.69980(8) 0.50447(8) 0.0376(3) Uani 1 1 d . . . . .
H4 H -0.0680 0.6716 0.5383 0.045 Uiso 1 1 calc R U . . .
C5 C 0.02580(12) 0.67700(7) 0.43362(7) 0.0284(2) Uani 1 1 d . . . . .
C6 C -0.00711(12) 0.61208(7) 0.40118(8) 0.0287(2) Uani 1 1 d . . . . .
C7 C -0.08373(15) 0.56677(8) 0.44046(9) 0.0393(3) Uani 1 1 d . . . . .
H7 H -0.1092 0.5744 0.4926 0.047 Uiso 1 1 calc R U . . .
C8 C -0.12181(17) 0.51036(8) 0.40154(11) 0.0469(4) Uani 1 1 d . . . . .
H8 H -0.1726 0.4788 0.4275 0.056 Uiso 1 1 calc R U . . .
C9 C -0.08594(15) 0.49992(7) 0.32499(10) 0.0404(3) Uani 1 1 d . . . . .
H9 H -0.1150 0.4626 0.2972 0.049 Uiso 1 1 calc R U . . .
C10 C -0.00514(12) 0.54628(6) 0.28951(8) 0.0300(2) Uani 1 1 d . . . . .
C11 C -0.02803(14) 0.75444(8) 0.21028(9) 0.0366(3) Uani 1 1 d . . . . .
H11 H -0.0402 0.7744 0.2596 0.044 Uiso 1 1 calc R U . . .
C12 C -0.10569(17) 0.77536(10) 0.14583(11) 0.0504(4) Uani 1 1 d . . . . .
H12 H -0.1673 0.8092 0.1520 0.060 Uiso 1 1 calc R U . . .
C13 C -0.09103(18) 0.74612(11) 0.07405(10) 0.0540(5) Uani 1 1 d . . . . .
H13 H -0.1452 0.7585 0.0311 0.065 Uiso 1 1 calc R U . . .
C14 C 0.00520(17) 0.69756(9) 0.06483(8) 0.0443(4) Uani 1 1 d . . . . .
C15 C 0.0336(2) 0.66576(11) -0.00816(10) 0.0599(6) Uani 1 1 d . . . . .
H15 H -0.0196 0.6747 -0.0528 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1342(2) 0.62355(11) -0.01446(10) 0.0612(6) Uani 1 1 d . . . . .
H16 H 0.1522 0.6052 -0.0639 0.073 Uiso 1 1 calc R U . . .
C17 C 0.21518(19) 0.60569(8) 0.05278(9) 0.0467(4) Uani 1 1 d . . . . .
C18 C 0.3216(2) 0.56178(9) 0.05076(11) 0.0568(5) Uani 1 1 d . . . . .
H18 H 0.3470 0.5430 0.0028 0.068 Uiso 1 1 calc R U . . .
C19 C 0.38788(19) 0.54670(8) 0.11924(12) 0.0534(5) Uani 1 1 d . . . . .
H19 H 0.4593 0.5174 0.1185 0.064 Uiso 1 1 calc R U . . .
C20 C 0.34932(15) 0.57492(7) 0.19095(10) 0.0394(3) Uani 1 1 d . . . . .
H20 H 0.3945 0.5632 0.2377 0.047 Uiso 1 1 calc R U . . .
C21 C 0.18506(14) 0.63375(7) 0.12604(8) 0.0334(3) Uani 1 1 d . . . . .
C22 C 0.08174(14) 0.68029(7) 0.13160(8) 0.0329(3) Uani 1 1 d . . . . .
C23 C 0.34959(13) 0.77824(6) 0.22124(7) 0.0289(2) Uani 1 1 d . . . . .
H23 H 0.2765 0.7887 0.1889 0.035 Uiso 1 1 calc R U . . .
C24 C 0.46457(15) 0.81578(7) 0.21469(8) 0.0344(3) Uani 1 1 d . . . . .
H24 H 0.4672 0.8506 0.1784 0.041 Uiso 1 1 calc R U . . .
C25 C 0.57277(14) 0.80205(7) 0.26076(9) 0.0361(3) Uani 1 1 d . . . . .
H25 H 0.6499 0.8271 0.2565 0.043 Uiso 1 1 calc R U . . .
C26 C 0.56670(13) 0.74985(7) 0.31467(8) 0.0320(3) Uani 1 1 d . . . . .
C27 C 0.67187(14) 0.73320(8) 0.36852(11) 0.0426(3) Uani 1 1 d . . . . .
H27 H 0.7521 0.7559 0.3662 0.051 Uiso 1 1 calc R U . . .
C28 C 0.65675(15) 0.68513(8) 0.42257(11) 0.0424(3) Uani 1 1 d . . . . .
H28 H 0.7264 0.6757 0.4580 0.051 Uiso 1 1 calc R U . . .
C29 C 0.53723(13) 0.64831(7) 0.42708(9) 0.0336(3) Uani 1 1 d . . . . .
C30 C 0.51542(15) 0.59951(8) 0.48393(9) 0.0384(3) Uani 1 1 d . . . . .
H30 H 0.5801 0.5897 0.5225 0.046 Uiso 1 1 calc R U . . .
C31 C 0.39858(15) 0.56666(8) 0.48200(9) 0.0380(3) Uani 1 1 d . . . . .
H31 H 0.3824 0.5338 0.5195 0.046 Uiso 1 1 calc R U . . .
C32 C 0.30264(13) 0.58147(7) 0.42461(8) 0.0317(3) Uani 1 1 d . . . . .
H32 H 0.2247 0.5567 0.4230 0.038 Uiso 1 1 calc R U . . .
C33 C 0.44814(11) 0.71431(6) 0.31806(7) 0.0256(2) Uani 1 1 d . . . . .
C34 C 0.43465(12) 0.66249(6) 0.37347(8) 0.0265(2) Uani 1 1 d . . . . .
C35 C 0.18253(16) 0.88446(7) 0.35757(10) 0.0414(3) Uani 1 1 d . . . . .
H35A H 0.2244 0.9027 0.3116 0.062 Uiso 1 1 calc R U . . .
H35B H 0.2320 0.8969 0.4047 0.062 Uiso 1 1 calc R U . . .
H35C H 0.0935 0.9012 0.3607 0.062 Uiso 1 1 calc R U . . .
C36 C 0.00851(17) 0.48276(8) 0.17221(11) 0.0457(4) Uani 1 1 d . . . . .
H36A H -0.0857 0.4760 0.1675 0.069 Uiso 1 1 calc R U . . .
H36B H 0.0484 0.4460 0.1999 0.069 Uiso 1 1 calc R U . . .
H36C H 0.0452 0.4862 0.1201 0.069 Uiso 1 1 calc R U . . .
N7 N 0.7561(3) 0.57498(11) 0.06554(15) 0.0845(6) Uani 1 1 d . . . . .
C37 C 0.7034(2) 0.60653(14) 0.20783(16) 0.0784(7) Uani 1 1 d . . . . .
H37A H 0.6303 0.6371 0.2076 0.118 Uiso 1 1 calc R U . . .
H37B H 0.7797 0.6270 0.2326 0.118 Uiso 1 1 calc R U . . .
H37C H 0.6800 0.5675 0.2370 0.118 Uiso 1 1 calc R U . . .
C38 C 0.7332(2) 0.58888(10) 0.12822(16) 0.0609(5) Uani 1 1 d . . . . .
Cl1 Cl 0.23764(4) 0.42503(2) 0.36951(2) 0.04746(9) Uani 1 1 d . . . . .
Cl2 Cl 0.66327(4) 0.40660(2) 0.18738(3) 0.05086(10) Uani 1 1 d . . . . .
O3 O 0.5243(2) 0.48640(9) 0.32494(10) 0.0669(4) Uani 1 1 d . . . . .
H1W H 0.557(3) 0.4601(15) 0.2971(17) 0.083(9) Uiso 1 1 d . . . . .
H2W H 0.450(3) 0.4699(15) 0.3293(18) 0.093(10) Uiso 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
Ru1 N4 2.0542(11) . ?
Ru1 N3 2.0605(11) . ?
Ru1 N5 2.0639(10) . ?
Ru1 N6 2.0742(10) . ?
Ru1 N1 2.0868(10) . ?
Ru1 N2 2.1034(10) . ?
O1 C1 1.3309(16) . ?
O1 C35 1.4469(17) . ?
O2 C10 1.3335(17) . ?
O2 C36 1.4354(17) . ?
N1 C1 1.3492(17) . ?
N1 C5 1.3651(16) . ?
N2 C10 1.3454(17) . ?
N2 C6 1.3668(16) . ?
N3 C11 1.3346(19) . ?
N3 C22 1.3698(17) . ?
N4 C20 1.3308(19) . ?
N4 C21 1.3691(19) . ?
N5 C23 1.3343(16) . ?
N5 C33 1.3684(16) . ?
N6 C32 1.3332(16) . ?
N6 C34 1.3709(16) . ?
C1 C2 1.3985(19) . ?
C2 C3 1.377(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.3876(18) . ?
C4 H4 0.9400 . ?
C5 C6 1.4693(19) . ?
C6 C7 1.3876(18) . ?
C7 C8 1.378(2) . ?
C7 H7 0.9400 . ?
C8 C9 1.373(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.3966(18) . ?
C9 H9 0.9400 . ?
C11 C12 1.403(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.403(3) . ?
C13 H13 0.9400 . ?
C14 C22 1.407(2) . ?
C14 C15 1.433(3) . ?
C15 C16 1.342(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.441(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.406(3) . ?
C17 C21 1.4078(19) . ?
C18 C19 1.367(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.409(2) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.420(2) . ?
C23 C24 1.4038(18) . ?
C23 H23 0.9400 . ?
C24 C25 1.366(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.405(2) . ?
C25 H25 0.9400 . ?
C26 C33 1.4089(17) . ?
C26 C27 1.434(2) . ?
C27 C28 1.353(2) . ?
C27 H27 0.9400 . ?
C28 C29 1.432(2) . ?
C28 H28 0.9400 . ?
C29 C34 1.4011(18) . ?
C29 C30 1.406(2) . ?
C30 C31 1.364(2) . ?
C30 H30 0.9400 . ?
C31 C32 1.398(2) . ?
C31 H31 0.9400 . ?
C32 H32 0.9400 . ?
C33 C34 1.4225(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
N7 C38 1.130(3) . ?
C37 C38 1.436(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
O3 H1W 0.79(3) . ?
O3 H2W 0.84(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
N4 Ru1 N3 80.38(5) . . ?
N4 Ru1 N5 83.92(4) . . ?
N3 Ru1 N5 95.70(4) . . ?
N4 Ru1 N6 96.66(4) . . ?
N3 Ru1 N6 174.85(4) . . ?
N5 Ru1 N6 79.75(4) . . ?
N4 Ru1 N1 175.43(4) . . ?
N3 Ru1 N1 96.32(4) . . ?
N5 Ru1 N1 99.61(4) . . ?
N6 Ru1 N1 86.87(4) . . ?
N4 Ru1 N2 99.63(4) . . ?
N3 Ru1 N2 92.90(4) . . ?
N5 Ru1 N2 171.15(4) . . ?
N6 Ru1 N2 91.75(4) . . ?
N1 Ru1 N2 77.30(4) . . ?
C1 O1 C35 118.62(11) . . ?
C10 O2 C36 118.58(11) . . ?
C1 N1 C5 118.39(11) . . ?
C1 N1 Ru1 126.82(9) . . ?
C5 N1 Ru1 114.68(9) . . ?
C10 N2 C6 117.78(11) . . ?
C10 N2 Ru1 127.82(9) . . ?
C6 N2 Ru1 113.89(8) . . ?
C11 N3 C22 117.97(12) . . ?
C11 N3 Ru1 129.14(9) . . ?
C22 N3 Ru1 112.89(9) . . ?
C20 N4 C21 118.26(12) . . ?
C20 N4 Ru1 128.70(11) . . ?
C21 N4 Ru1 113.02(9) . . ?
C23 N5 C33 117.50(11) . . ?
C23 N5 Ru1 128.85(9) . . ?
C33 N5 Ru1 113.65(8) . . ?
C32 N6 C34 117.22(11) . . ?
C32 N6 Ru1 129.44(9) . . ?
C34 N6 Ru1 113.19(8) . . ?
O1 C1 N1 113.06(11) . . ?
O1 C1 C2 124.64(13) . . ?
N1 C1 C2 122.29(13) . . ?
C3 C2 C1 118.25(15) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.45(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.52(14) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.90(13) . . ?
N1 C5 C6 114.83(11) . . ?
C4 C5 C6 122.99(12) . . ?
N2 C6 C7 121.98(13) . . ?
N2 C6 C5 114.84(11) . . ?
C7 C6 C5 123.05(13) . . ?
C8 C7 C6 118.71(14) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 120.37(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 118.21(15) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
O2 C10 N2 113.43(11) . . ?
O2 C10 C9 123.78(13) . . ?
N2 C10 C9 122.75(13) . . ?
N3 C11 C12 122.55(15) . . ?
N3 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 119.52(17) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.70(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C22 117.57(15) . . ?
C13 C14 C15 124.66(17) . . ?
C22 C14 C15 117.74(18) . . ?
C16 C15 C14 121.72(18) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.58(16) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C21 117.46(17) . . ?
C18 C17 C16 124.77(16) . . ?
C21 C17 C16 117.76(18) . . ?
C19 C18 C17 119.31(15) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.12(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N4 C20 C19 121.98(17) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N4 C21 C17 122.80(15) . . ?
N4 C21 C22 116.92(11) . . ?
C17 C21 C22 120.27(15) . . ?
N3 C22 C14 122.56(15) . . ?
N3 C22 C21 116.64(12) . . ?
C14 C22 C21 120.80(14) . . ?
N5 C23 C24 122.44(13) . . ?
N5 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 120.40(13) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.84(12) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C33 117.67(13) . . ?
C25 C26 C27 123.52(13) . . ?
C33 C26 C27 118.73(13) . . ?
C28 C27 C26 120.67(13) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.58(14) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C34 C29 C30 117.78(13) . . ?
C34 C29 C28 118.64(14) . . ?
C30 C29 C28 123.55(13) . . ?
C31 C30 C29 118.66(13) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 120.44(13) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
N6 C32 C31 122.61(13) . . ?
N6 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
N5 C33 C26 123.14(12) . . ?
N5 C33 C34 116.66(11) . . ?
C26 C33 C34 120.16(12) . . ?
N6 C34 C29 123.16(12) . . ?
N6 C34 C33 116.67(11) . . ?
C29 C34 C33 120.15(12) . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 C37 179.7(3) . . ?
H1W O3 H2W 100(3) . . ?

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
C35 O1 C1 N1 169.37(12) . . . . ?
C35 O1 C1 C2 -10.8(2) . . . . ?
C5 N1 C1 O1 -176.89(11) . . . . ?
Ru1 N1 C1 O1 7.03(16) . . . . ?
C5 N1 C1 C2 3.28(19) . . . . ?
Ru1 N1 C1 C2 -172.81(11) . . . . ?
O1 C1 C2 C3 -179.25(15) . . . . ?
N1 C1 C2 C3 0.6(2) . . . . ?
C1 C2 C3 C4 -2.6(3) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C1 N1 C5 C4 -5.18(19) . . . . ?
Ru1 N1 C5 C4 171.37(10) . . . . ?
C1 N1 C5 C6 168.93(11) . . . . ?
Ru1 N1 C5 C6 -14.51(13) . . . . ?
C3 C4 C5 N1 3.2(2) . . . . ?
C3 C4 C5 C6 -170.47(14) . . . . ?
C10 N2 C6 C7 4.92(19) . . . . ?
Ru1 N2 C6 C7 -167.54(11) . . . . ?
C10 N2 C6 C5 -171.19(11) . . . . ?
Ru1 N2 C6 C5 16.36(13) . . . . ?
N1 C5 C6 N2 -1.36(16) . . . . ?
C4 C5 C6 N2 172.68(12) . . . . ?
N1 C5 C6 C7 -177.42(13) . . . . ?
C4 C5 C6 C7 -3.4(2) . . . . ?
N2 C6 C7 C8 -3.2(2) . . . . ?
C5 C6 C7 C8 172.61(14) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C7 C8 C9 C10 3.0(2) . . . . ?
C36 O2 C10 N2 173.24(13) . . . . ?
C36 O2 C10 C9 -8.9(2) . . . . ?
C6 N2 C10 O2 175.19(11) . . . . ?
Ru1 N2 C10 O2 -13.55(17) . . . . ?
C6 N2 C10 C9 -2.69(19) . . . . ?
Ru1 N2 C10 C9 168.57(11) . . . . ?
C8 C9 C10 O2 -178.88(14) . . . . ?
C8 C9 C10 N2 -1.2(2) . . . . ?
C22 N3 C11 C12 2.0(2) . . . . ?
Ru1 N3 C11 C12 -177.89(12) . . . . ?
N3 C11 C12 C13 1.2(3) . . . . ?
C11 C12 C13 C14 -2.7(3) . . . . ?
C12 C13 C14 C22 1.1(2) . . . . ?
C12 C13 C14 C15 -176.98(17) . . . . ?
C13 C14 C15 C16 174.43(18) . . . . ?
C22 C14 C15 C16 -3.6(3) . . . . ?
C14 C15 C16 C17 2.9(3) . . . . ?
C15 C16 C17 C18 179.79(17) . . . . ?
C15 C16 C17 C21 0.4(2) . . . . ?
C21 C17 C18 C19 2.0(2) . . . . ?
C16 C17 C18 C19 -177.37(16) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C21 N4 C20 C19 0.7(2) . . . . ?
Ru1 N4 C20 C19 -177.58(11) . . . . ?
C18 C19 C20 N4 -1.6(2) . . . . ?
C20 N4 C21 C17 1.68(19) . . . . ?
Ru1 N4 C21 C17 -179.81(10) . . . . ?
C20 N4 C21 C22 -179.06(12) . . . . ?
Ru1 N4 C21 C22 -0.54(14) . . . . ?
C18 C17 C21 N4 -3.0(2) . . . . ?
C16 C17 C21 N4 176.43(13) . . . . ?
C18 C17 C21 C22 177.73(13) . . . . ?
C16 C17 C21 C22 -2.8(2) . . . . ?
C11 N3 C22 C14 -3.77(19) . . . . ?
Ru1 N3 C22 C14 176.17(11) . . . . ?
C11 N3 C22 C21 175.56(12) . . . . ?
Ru1 N3 C22 C21 -4.50(14) . . . . ?
C13 C14 C22 N3 2.2(2) . . . . ?
C15 C14 C22 N3 -179.57(14) . . . . ?
C13 C14 C22 C21 -177.07(14) . . . . ?
C15 C14 C22 C21 1.1(2) . . . . ?
N4 C21 C22 N3 3.42(17) . . . . ?
C17 C21 C22 N3 -177.29(12) . . . . ?
N4 C21 C22 C14 -177.23(12) . . . . ?
C17 C21 C22 C14 2.0(2) . . . . ?
C33 N5 C23 C24 0.01(18) . . . . ?
Ru1 N5 C23 C24 -179.96(10) . . . . ?
N5 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C33 0.0(2) . . . . ?
C24 C25 C26 C27 -176.81(14) . . . . ?
C25 C26 C27 C28 175.57(15) . . . . ?
C33 C26 C27 C28 -1.2(2) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C27 C28 C29 C34 0.5(2) . . . . ?
C27 C28 C29 C30 -177.73(16) . . . . ?
C34 C29 C30 C31 2.8(2) . . . . ?
C28 C29 C30 C31 -178.92(15) . . . . ?
C29 C30 C31 C32 -0.1(2) . . . . ?
C34 N6 C32 C31 3.05(19) . . . . ?
Ru1 N6 C32 C31 -172.12(10) . . . . ?
C30 C31 C32 N6 -3.0(2) . . . . ?
C23 N5 C33 C26 -0.01(17) . . . . ?
Ru1 N5 C33 C26 179.96(10) . . . . ?
C23 N5 C33 C34 177.77(11) . . . . ?
Ru1 N5 C33 C34 -2.25(13) . . . . ?
C25 C26 C33 N5 -0.01(19) . . . . ?
C27 C26 C33 N5 177.00(12) . . . . ?
C25 C26 C33 C34 -177.72(12) . . . . ?
C27 C26 C33 C34 -0.72(19) . . . . ?
C32 N6 C34 C29 -0.14(18) . . . . ?
Ru1 N6 C34 C29 175.80(10) . . . . ?
C32 N6 C34 C33 -178.83(11) . . . . ?
Ru1 N6 C34 C33 -2.88(13) . . . . ?
C30 C29 C34 N6 -2.8(2) . . . . ?
C28 C29 C34 N6 178.86(13) . . . . ?
C30 C29 C34 C33 175.88(12) . . . . ?
C28 C29 C34 C33 -2.5(2) . . . . ?
N5 C33 C34 N6 3.47(16) . . . . ?
C26 C33 C34 N6 -178.67(11) . . . . ?
N5 C33 C34 C29 -175.26(11) . . . . ?
C26 C33 C34 C29 2.60(18) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_4OH
_database_code_depnum_ccdc_archive 'CCDC 1861549'
_audit_update_record             
;
2018-08-11 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            "[(neo)2Ru(4,4'-dhbp)]Cl2"
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 N6 O2 Ru, Cl2'
_chemical_formula_sum            'C38 H32 Cl2 N6 O2 Ru'
_chemical_formula_weight         776.66

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3144(6)
_cell_length_b                   12.0995(6)
_cell_length_c                   15.7429(8)
_cell_angle_alpha                91.563(3)
_cell_angle_beta                 97.122(3)
_cell_angle_gamma                107.140(2)
_cell_volume                     2038.94(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9720
_cell_measurement_theta_min      2.2660
_cell_measurement_theta_max      25.9345

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60769
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.306
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9012
_reflns_number_gt                7602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_cell_refinement       'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_data_reduction        'APEX2 V2013.10.0 (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.9162P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9012
_refine_ls_number_parameters     466
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.27432(2) 0.81847(2) 0.19691(2) 0.02738(7) Uani 1 1 d . . . . .
H1O H 0.257(5) 0.296(5) 0.311(2) 0.15(2) Uiso 1 1 d D . . . .
O1 O 0.2815(3) 0.3171(2) 0.26370(18) 0.0781(8) Uani 1 1 d D . . . .
O2 O 0.4026(3) 0.5995(2) -0.12764(15) 0.0640(7) Uani 1 1 d . . . . .
H2O H 0.387(4) 0.525(4) -0.125(3) 0.090(14) Uiso 1 1 d . . . . .
N1 N 0.27327(19) 0.65150(16) 0.22811(13) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.33860(19) 0.75890(17) 0.09081(13) 0.0307(4) Uani 1 1 d . . . . .
N3 N 0.44557(19) 0.86486(16) 0.27749(14) 0.0327(5) Uani 1 1 d . . . . .
N4 N 0.2178(2) 0.85667(16) 0.31383(13) 0.0322(5) Uani 1 1 d . . . . .
N5 N 0.10747(19) 0.76702(17) 0.10943(13) 0.0320(4) Uani 1 1 d . . . . .
N6 N 0.27398(18) 0.97681(16) 0.14738(13) 0.0289(4) Uani 1 1 d . . . . .
C1 C 0.2401(3) 0.5996(2) 0.29961(17) 0.0375(6) Uani 1 1 d . . . . .
H1 H 0.214194 0.641558 0.340908 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2416(3) 0.4891(2) 0.31620(18) 0.0411(6) Uani 1 1 d . . . . .
H2 H 0.217100 0.456759 0.367230 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2799(3) 0.4265(2) 0.2561(2) 0.0468(7) Uani 1 1 d . . . . .
C4 C 0.3167(3) 0.4795(2) 0.18290(19) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.345534 0.439673 0.141909 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3116(2) 0.5900(2) 0.16945(16) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.3404(2) 0.6478(2) 0.08980(16) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.3629(2) 0.5914(2) 0.01892(17) 0.0377(6) Uani 1 1 d . . . . .
H7 H 0.364907 0.514450 0.021230 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3826(3) 0.6484(2) -0.05561(18) 0.0435(7) Uani 1 1 d . . . . .
C9 C 0.3842(3) 0.7636(2) -0.05392(19) 0.0439(7) Uani 1 1 d . . . . .
H9 H 0.399655 0.806299 -0.102513 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3632(3) 0.8144(2) 0.01863(18) 0.0383(6) Uani 1 1 d . . . . .
H10 H 0.365926 0.892788 0.018561 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5925(3) 0.9161(3) 0.1722(2) 0.0477(7) Uani 1 1 d . . . . .
H11A H 0.675216 0.971377 0.176589 0.072 Uiso 1 1 calc R U . . .
H11B H 0.531529 0.950333 0.144427 0.072 Uiso 1 1 calc R U . . .
H11C H 0.589979 0.846897 0.138515 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5629(3) 0.8851(2) 0.25926(19) 0.0404(6) Uani 1 1 d . . . . .
C13 C 0.6600(3) 0.8824(3) 0.3233(2) 0.0551(8) Uani 1 1 d . . . . .
H13 H 0.740877 0.894944 0.308965 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6400(3) 0.8624(3) 0.4048(2) 0.0573(8) Uani 1 1 d . . . . .
H14 H 0.704738 0.855670 0.445999 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5212(3) 0.8515(2) 0.42758(19) 0.0467(7) Uani 1 1 d . . . . .
C16 C 0.4936(4) 0.8425(3) 0.5134(2) 0.0596(9) Uani 1 1 d . . . . .
H16 H 0.554169 0.834305 0.557292 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3838(4) 0.8456(3) 0.53205(19) 0.0588(9) Uani 1 1 d . . . . .
H17 H 0.368832 0.841561 0.589468 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2862(3) 0.8550(2) 0.46698(18) 0.0464(7) Uani 1 1 d . . . . .
C19 C 0.1702(4) 0.8650(3) 0.4831(2) 0.0572(9) Uani 1 1 d . . . . .
H19 H 0.151238 0.864386 0.539584 0.069 Uiso 1 1 calc R U . . .
C20 C 0.0855(3) 0.8756(3) 0.4173(2) 0.0516(8) Uani 1 1 d . . . . .
H20 H 0.009891 0.886349 0.428809 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1101(3) 0.8707(2) 0.33140(18) 0.0389(6) Uani 1 1 d . . . . .
C22 C 0.0154(3) 0.8837(3) 0.2607(2) 0.0465(7) Uani 1 1 d . . . . .
H22C H 0.051(3) 0.909(3) 0.213(2) 0.067(11) Uiso 1 1 d . . . . .
H22B H -0.026(3) 0.940(3) 0.281(2) 0.065(10) Uiso 1 1 d . . . . .
H22A H -0.050(4) 0.810(4) 0.244(2) 0.084(12) Uiso 1 1 d . . . . .
C23 C 0.3066(3) 0.8542(2) 0.38121(16) 0.0357(6) Uani 1 1 d . . . . .
C24 C 0.4267(3) 0.8541(2) 0.36180(17) 0.0370(6) Uani 1 1 d . . . . .
C25 C -0.0062(3) 0.5826(3) 0.1635(2) 0.0517(8) Uani 1 1 d . . . . .
H25A H -0.095458 0.547319 0.161883 0.078 Uiso 1 1 calc R U . . .
H25B H 0.028555 0.623891 0.218905 0.078 Uiso 1 1 calc R U . . .
H25C H 0.032986 0.522682 0.154569 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0172(2) 0.6653(2) 0.09451(19) 0.0400(6) Uani 1 1 d . . . . .
C27 C -0.0593(3) 0.6366(3) 0.0144(2) 0.0508(8) Uani 1 1 d . . . . .
H27 H -0.119212 0.563296 0.004025 0.061 Uiso 1 1 calc R U . . .
C28 C -0.0483(3) 0.7127(3) -0.0482(2) 0.0490(7) Uani 1 1 d . . . . .
H28 H -0.097510 0.690998 -0.102148 0.059 Uiso 1 1 calc R U . . .
C29 C 0.0369(3) 0.8234(2) -0.03148(17) 0.0411(6) Uani 1 1 d . . . . .
C30 C 0.0487(3) 0.9129(3) -0.09074(19) 0.0492(7) Uani 1 1 d . . . . .
H30 H 0.001628 0.896190 -0.145593 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1263(3) 1.0203(3) -0.06879(18) 0.0461(7) Uani 1 1 d . . . . .
H31 H 0.130987 1.078145 -0.108005 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2012(2) 1.0478(2) 0.01255(17) 0.0371(6) Uani 1 1 d . . . . .
C33 C 0.2809(3) 1.1598(2) 0.03949(19) 0.0415(6) Uani 1 1 d . . . . .
H33 H 0.288833 1.220824 0.002846 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3457(3) 1.1774(2) 0.11947(19) 0.0404(6) Uani 1 1 d . . . . .
H34 H 0.394149 1.253023 0.139591 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3430(2) 1.0863(2) 0.17332(17) 0.0339(6) Uani 1 1 d . . . . .
C36 C 0.4180(3) 1.1115(2) 0.25964(18) 0.0442(7) Uani 1 1 d . . . . .
H36A H 0.444140 1.194331 0.274302 0.066 Uiso 1 1 calc R U . . .
H36B H 0.491089 1.085163 0.259453 0.066 Uiso 1 1 calc R U . . .
H36C H 0.367927 1.071483 0.301610 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1981(2) 0.9601(2) 0.06991(16) 0.0312(5) Uani 1 1 d . . . . .
C38 C 0.1128(2) 0.8469(2) 0.04824(16) 0.0317(5) Uani 1 1 d . . . . .
Cl1 Cl 0.31261(8) 0.34664(6) -0.13486(5) 0.0548(2) Uani 1 1 d . . . . .
Cl2 Cl 0.16231(12) 0.19180(9) 0.40140(7) 0.0874(3) Uani 1 1 d 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
Ru01 N6 2.0890(19) . ?
Ru01 N1 2.0891(19) . ?
Ru01 N2 2.0936(19) . ?
Ru01 N3 2.095(2) . ?
Ru01 N4 2.105(2) . ?
Ru01 N5 2.113(2) . ?
O1 C3 1.337(3) . ?
O1 H1O 0.849(10) . ?
O2 C8 1.339(3) . ?
O2 H2O 0.87(4) . ?
N1 C1 1.344(3) . ?
N1 C5 1.358(3) . ?
N2 C6 1.350(3) . ?
N2 C10 1.352(3) . ?
N3 C12 1.346(3) . ?
N3 C24 1.374(3) . ?
N4 C21 1.339(3) . ?
N4 C23 1.375(3) . ?
N5 C26 1.341(3) . ?
N5 C38 1.378(3) . ?
N6 C35 1.347(3) . ?
N6 C37 1.375(3) . ?
C1 C2 1.374(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.384(4) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.477(4) . ?
C6 C7 1.381(3) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.389(4) . ?
C9 C10 1.361(4) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 C12 1.484(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.405(4) . ?
C13 C14 1.347(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.404(5) . ?
C14 H14 0.9400 . ?
C15 C24 1.401(4) . ?
C15 C16 1.424(5) . ?
C16 C17 1.323(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.443(5) . ?
C17 H17 0.9400 . ?
C18 C23 1.398(4) . ?
C18 C19 1.406(5) . ?
C19 C20 1.356(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.418(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.492(4) . ?
C22 H22C 0.91(4) . ?
C22 H22B 1.00(4) . ?
C22 H22A 0.98(4) . ?
C23 C24 1.429(4) . ?
C25 C26 1.492(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.411(4) . ?
C27 C28 1.358(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.397(4) . ?
C28 H28 0.9400 . ?
C29 C38 1.401(4) . ?
C29 C30 1.436(4) . ?
C30 C31 1.344(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.418(4) . ?
C31 H31 0.9400 . ?
C32 C37 1.407(3) . ?
C32 C33 1.408(4) . ?
C33 C34 1.354(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.404(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.483(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.427(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
N6 Ru01 N1 171.73(7) . . ?
N6 Ru01 N2 94.61(8) . . ?
N1 Ru01 N2 77.75(8) . . ?
N6 Ru01 N3 101.62(8) . . ?
N1 Ru01 N3 82.54(8) . . ?
N2 Ru01 N3 96.36(8) . . ?
N6 Ru01 N4 94.35(7) . . ?
N1 Ru01 N4 93.44(8) . . ?
N2 Ru01 N4 170.71(7) . . ?
N3 Ru01 N4 79.39(8) . . ?
N6 Ru01 N5 79.17(8) . . ?
N1 Ru01 N5 96.21(8) . . ?
N2 Ru01 N5 79.76(8) . . ?
N3 Ru01 N5 176.10(8) . . ?
N4 Ru01 N5 104.40(8) . . ?
C3 O1 H1O 108(4) . . ?
C8 O2 H2O 112(3) . . ?
C1 N1 C5 117.2(2) . . ?
C1 N1 Ru01 127.16(16) . . ?
C5 N1 Ru01 115.69(16) . . ?
C6 N2 C10 116.4(2) . . ?
C6 N2 Ru01 116.18(16) . . ?
C10 N2 Ru01 126.89(16) . . ?
C12 N3 C24 117.9(2) . . ?
C12 N3 Ru01 130.80(18) . . ?
C24 N3 Ru01 110.43(17) . . ?
C21 N4 C23 118.4(2) . . ?
C21 N4 Ru01 131.09(18) . . ?
C23 N4 Ru01 110.15(16) . . ?
C26 N5 C38 117.7(2) . . ?
C26 N5 Ru01 131.20(18) . . ?
C38 N5 Ru01 109.37(15) . . ?
C35 N6 C37 117.2(2) . . ?
C35 N6 Ru01 131.40(17) . . ?
C37 N6 Ru01 110.98(15) . . ?
N1 C1 C2 124.2(2) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
O1 C3 C2 124.0(3) . . ?
O1 C3 C4 118.0(3) . . ?
C2 C3 C4 118.0(2) . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 123.2(2) . . ?
N2 C6 C7 122.7(2) . . ?
N2 C6 C5 114.6(2) . . ?
C7 C6 C5 122.7(2) . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
O2 C8 C7 123.9(3) . . ?
O2 C8 C9 118.8(3) . . ?
C7 C8 C9 117.4(2) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 124.0(2) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 120.5(3) . . ?
N3 C12 C11 120.3(2) . . ?
C13 C12 C11 119.1(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C24 C15 C14 117.4(3) . . ?
C24 C15 C16 119.0(3) . . ?
C14 C15 C16 123.6(3) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C23 C18 C19 116.6(3) . . ?
C23 C18 C17 118.6(3) . . ?
C19 C18 C17 124.8(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N4 C21 C20 120.6(3) . . ?
N4 C21 C22 120.3(2) . . ?
C20 C21 C22 119.1(3) . . ?
C21 C22 H22C 112(2) . . ?
C21 C22 H22B 109(2) . . ?
H22C C22 H22B 109(3) . . ?
C21 C22 H22A 111(2) . . ?
H22C C22 H22A 108(3) . . ?
H22B C22 H22A 108(3) . . ?
N4 C23 C18 123.4(3) . . ?
N4 C23 C24 117.6(2) . . ?
C18 C23 C24 118.9(3) . . ?
N3 C24 C15 122.9(3) . . ?
N3 C24 C23 116.5(2) . . ?
C15 C24 C23 120.4(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C27 120.5(3) . . ?
N5 C26 C25 120.3(3) . . ?
C27 C26 C25 119.2(3) . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C38 117.2(3) . . ?
C28 C29 C30 123.5(3) . . ?
C38 C29 C30 119.3(3) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C37 C32 C33 117.4(2) . . ?
C37 C32 C31 119.5(3) . . ?
C33 C32 C31 123.1(2) . . ?
C34 C33 C32 118.4(2) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
N6 C35 C34 120.9(2) . . ?
N6 C35 C36 119.8(2) . . ?
C34 C35 C36 119.3(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 C32 123.5(2) . . ?
N6 C37 C38 116.9(2) . . ?
C32 C37 C38 119.6(2) . . ?
N5 C38 C29 123.5(2) . . ?
N5 C38 C37 117.0(2) . . ?
C29 C38 C37 119.5(2) . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.070





_publcif_funding_html            
;
;
