# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_most183_p2n
_database_code_depnum_ccdc_archive 'CCDC 1870492'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller' 'University of Vienna'
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
'[(Chlorido)(1,3-dioxo-kO1-1,3-dihydro-2H-inden-2-ylidene)((2-(naphthalen-1-yl)methyl)amino)methanolato-kO2)](c6-p-cymene)ruthenium(II)'
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H28 Cl N O3 Ru'
_chemical_formula_sum            'C31 H28 Cl N O3 Ru'
_chemical_formula_weight         599.06
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      100
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   22.1184(8)
_cell_length_b                   10.0442(3)
_cell_length_c                   24.5438(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.602(2)
_cell_angle_gamma                90
_cell_volume                     5251.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.735
_cell_measurement_theta_min      2.203
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0795 before and 0.0413 after correction. 
The Ratio of minimum to maximum transmission is 0.9157. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71690
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         2.203
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11876
_reflns_number_total             15423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       APEX2
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         15423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+1.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0810
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28A(H28A), C28B(H28B)
2.b Secondary CH2 refined with riding coordinates:
 C11A(H11A,H11B), C11B(H11C,H11D)
2.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), C5A(H5A), C5B(H5B), C6A(H6A), C6B(H6B), C7A(H7A),
 C7B(H7B), C8A(H8A), C8B(H8B), C14A(H14A), C14B(H14B), C15A(H15A), C15B(H15B),
 C16A(H16A), C16B(H16B), C17A(H17A), C17B(H17B), C19A(H19A), C19B(H19B),
 C20A(H20A), C20B(H20B), C21A(H21A), C21B(H21B), C23A(H23A), C23B(H23B),
 C24A(H24A), C24B(H24B), C26A(H26A), C26B(H26B), C27A(H27A), C27B(H27B)
2.d Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C), C30B(H30D,
 H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.79761(2) 0.97558(2) 0.49089(2) 0.01753(4) Uani 1 1 d . . . . .
Ru1B Ru 0.69593(2) 0.44503(2) 0.59505(2) 0.01824(4) Uani 1 1 d . . . . .
Cl1A Cl 0.83598(3) 1.19826(5) 0.50883(2) 0.02670(12) Uani 1 1 d . . . . .
Cl1B Cl 0.65573(3) 0.66846(5) 0.58108(2) 0.02507(11) Uani 1 1 d . . . . .
O1A O 0.80990(7) 0.95751(13) 0.57923(6) 0.0208(3) Uani 1 1 d . . . . .
O1B O 0.70967(7) 0.45359(14) 0.51347(6) 0.0220(3) Uani 1 1 d . . . . .
O2A O 0.89207(7) 0.92244(13) 0.50391(6) 0.0206(3) Uani 1 1 d . . . . .
O2B O 0.60288(7) 0.38747(14) 0.55811(6) 0.0209(3) Uani 1 1 d . . . . .
O3A O 1.01244(8) 0.78031(17) 0.66215(7) 0.0340(4) Uani 1 1 d . . . . .
O3B O 0.52016(7) 0.34270(14) 0.37804(6) 0.0238(3) Uani 1 1 d . . . . .
N1A N 0.98679(9) 0.83828(17) 0.54590(7) 0.0221(4) Uani 1 1 d . . . . .
H1A H 1.0161 0.8216 0.5773 0.027 Uiso 1 1 calc R . . . .
N1B N 0.51376(8) 0.33888(16) 0.49307(7) 0.0197(4) Uani 1 1 d . . . . .
H1B H 0.4941 0.3218 0.4576 0.024 Uiso 1 1 calc R . . . .
C1A C 0.85855(10) 0.90859(19) 0.61221(9) 0.0196(4) Uani 1 1 d . . . . .
C1B C 0.66855(10) 0.41707(18) 0.46956(8) 0.0182(4) Uani 1 1 d . . . . .
C2A C 0.91692(10) 0.8754(2) 0.60265(9) 0.0207(4) Uani 1 1 d . . . . .
C2B C 0.60524(10) 0.38186(18) 0.46201(8) 0.0178(4) Uani 1 1 d . . . . .
C3A C 0.95764(11) 0.8177(2) 0.65361(9) 0.0247(5) Uani 1 1 d . . . . .
C3B C 0.57593(11) 0.36141(18) 0.40191(8) 0.0199(4) Uani 1 1 d . . . . .
C4A C 0.91979(11) 0.8113(2) 0.69578(9) 0.0233(5) Uani 1 1 d . . . . .
C4B C 0.62761(10) 0.37206(19) 0.37292(8) 0.0206(4) Uani 1 1 d . . . . .
C5A C 0.93386(11) 0.7547(2) 0.74907(9) 0.0279(5) Uani 1 1 d . . . . .
H5A H 0.9733 0.7134 0.7649 0.033 Uiso 1 1 calc R . . . .
C5B C 0.62706(12) 0.3513(2) 0.31724(9) 0.0271(5) Uani 1 1 d . . . . .
H5B H 0.5896 0.3271 0.2897 0.033 Uiso 1 1 calc R . . . .
C6A C 0.88856(11) 0.7601(2) 0.77895(9) 0.0271(5) Uani 1 1 d . . . . .
H6A H 0.8972 0.7225 0.8158 0.033 Uiso 1 1 calc R . . . .
C6B C 0.68350(12) 0.3670(2) 0.30278(10) 0.0333(6) Uani 1 1 d . . . . .
H6B H 0.6844 0.3527 0.2648 0.040 Uiso 1 1 calc R . . . .
C7A C 0.83145(11) 0.8193(2) 0.75567(9) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.8015 0.8230 0.7770 0.032 Uiso 1 1 calc R . . . .
C7B C 0.73830(12) 0.4030(2) 0.34291(10) 0.0319(5) Uani 1 1 d . . . . .
H7B H 0.7760 0.4138 0.3319 0.038 Uiso 1 1 calc R . . . .
C8A C 0.81637(11) 0.8745(2) 0.70110(9) 0.0236(4) Uani 1 1 d . . . . .
H8A H 0.7766 0.9142 0.6850 0.028 Uiso 1 1 calc R . . . .
C8B C 0.73866(11) 0.4238(2) 0.39934(9) 0.0252(5) Uani 1 1 d . . . . .
H8B H 0.7761 0.4479 0.4270 0.030 Uiso 1 1 calc R . . . .
C9A C 0.86137(10) 0.86881(19) 0.67189(8) 0.0201(4) Uani 1 1 d . . . . .
C9B C 0.68299(10) 0.40803(19) 0.41340(8) 0.0200(4) Uani 1 1 d . . . . .
C10A C 0.93076(10) 0.88189(19) 0.54903(9) 0.0190(4) Uani 1 1 d . . . . .
C10B C 0.57466(10) 0.37080(18) 0.50619(8) 0.0181(4) Uani 1 1 d . . . . .
C11A C 1.00061(10) 0.8177(2) 0.49182(9) 0.0226(4) Uani 1 1 d . . . . .
H11A H 1.0467 0.8117 0.4982 0.027 Uiso 1 1 calc R . . . .
H11B H 0.9857 0.8959 0.4673 0.027 Uiso 1 1 calc R . . . .
C11B C 0.47910(10) 0.33152(18) 0.53554(8) 0.0198(4) Uani 1 1 d . . . . .
H11C H 0.4341 0.3464 0.5167 0.024 Uiso 1 1 calc R . . . .
H11D H 0.4933 0.4049 0.5629 0.024 Uiso 1 1 calc R . . . .
C12A C 0.97051(10) 0.69342(19) 0.46142(9) 0.0212(4) Uani 1 1 d . . . . .
C12B C 0.48569(10) 0.20146(18) 0.56792(8) 0.0187(4) Uani 1 1 d . . . . .
C13A C 0.97600(11) 0.6697(2) 0.40564(9) 0.0260(5) Uani 1 1 d . . . . .
C13B C 0.45181(10) 0.18531(19) 0.60945(8) 0.0197(4) Uani 1 1 d . . . . .
C14A C 1.00757(13) 0.7576(3) 0.37729(10) 0.0360(6) Uani 1 1 d . . . . .
H14A H 1.0277 0.8346 0.3963 0.043 Uiso 1 1 calc R . . . .
C14B C 0.41080(10) 0.2840(2) 0.62070(9) 0.0237(5) Uani 1 1 d . . . . .
H14B H 0.4051 0.3648 0.5998 0.028 Uiso 1 1 calc R . . . .
C15A C 1.00940(15) 0.7330(3) 0.32274(12) 0.0499(8) Uani 1 1 d . . . . .
H15A H 1.0302 0.7935 0.3041 0.060 Uiso 1 1 calc R . . . .
C15B C 0.37930(12) 0.2650(2) 0.66102(10) 0.0300(5) Uani 1 1 d . . . . .
H15B H 0.3520 0.3323 0.6677 0.036 Uiso 1 1 calc R . . . .
C16A C 0.98050(15) 0.6182(3) 0.29435(11) 0.0547(9) Uani 1 1 d . . . . .
H16A H 0.9816 0.6020 0.2565 0.066 Uiso 1 1 calc R . . . .
C16B C 0.38704(12) 0.1468(2) 0.69253(10) 0.0332(6) Uani 1 1 d . . . . .
H16B H 0.3652 0.1346 0.7206 0.040 Uiso 1 1 calc R . . . .
C17A C 0.95099(14) 0.5302(3) 0.32073(12) 0.0473(8) Uani 1 1 d . . . . .
H17A H 0.9326 0.4522 0.3013 0.057 Uiso 1 1 calc R . . . .
C17B C 0.42562(13) 0.0497(2) 0.68295(10) 0.0321(6) Uani 1 1 d . . . . .
H17B H 0.4304 -0.0301 0.7045 0.039 Uiso 1 1 calc R . . . .
C18A C 0.94715(12) 0.5525(2) 0.37619(10) 0.0339(6) Uani 1 1 d . . . . .
C18B C 0.45895(11) 0.0649(2) 0.64143(9) 0.0239(5) Uani 1 1 d . . . . .
C19A C 0.91521(12) 0.4640(2) 0.40349(12) 0.0368(6) Uani 1 1 d . . . . .
H19A H 0.8963 0.3862 0.3843 0.044 Uiso 1 1 calc R . . . .
C19B C 0.49905(12) -0.0353(2) 0.63045(10) 0.0284(5) Uani 1 1 d . . . . .
H19B H 0.5041 -0.1159 0.6515 0.034 Uiso 1 1 calc R . . . .
C20A C 0.91116(11) 0.4883(2) 0.45659(11) 0.0322(6) Uani 1 1 d . . . . .
H20A H 0.8900 0.4271 0.4745 0.039 Uiso 1 1 calc R . . . .
C20B C 0.53049(11) -0.0185(2) 0.59037(10) 0.0272(5) Uani 1 1 d . . . . .
H20B H 0.5572 -0.0869 0.5836 0.033 Uiso 1 1 calc R . . . .
C21A C 0.93842(10) 0.6047(2) 0.48547(10) 0.0247(5) Uani 1 1 d . . . . .
H21A H 0.9344 0.6216 0.5224 0.030 Uiso 1 1 calc R . . . .
C21B C 0.52338(10) 0.10089(19) 0.55883(9) 0.0216(4) Uani 1 1 d . . . . .
H21B H 0.5453 0.1114 0.5307 0.026 Uiso 1 1 calc R . . . .
C22A C 0.78095(10) 0.8917(2) 0.40651(9) 0.0241(5) Uani 1 1 d . . . . .
C22B C 0.69089(11) 0.3342(2) 0.66942(8) 0.0234(5) Uani 1 1 d . . . . .
C23A C 0.75087(11) 1.0166(2) 0.40320(9) 0.0266(5) Uani 1 1 d . . . . .
H23A H 0.7584 1.0824 0.3780 0.032 Uiso 1 1 calc R . . . .
C23B C 0.71551(11) 0.4619(2) 0.68534(8) 0.0225(4) Uani 1 1 d . . . . .
H23B H 0.6972 0.5162 0.7083 0.027 Uiso 1 1 calc R . . . .
C24A C 0.70945(11) 1.0450(2) 0.43708(9) 0.0256(5) Uani 1 1 d . . . . .
H24A H 0.6900 1.1300 0.4342 0.031 Uiso 1 1 calc R . . . .
C24B C 0.76738(11) 0.5105(2) 0.66750(9) 0.0242(5) Uani 1 1 d . . . . .
H24B H 0.7828 0.5974 0.6787 0.029 Uiso 1 1 calc R . . . .
C25A C 0.69644(10) 0.9504(2) 0.47472(9) 0.0225(4) Uani 1 1 d . . . . .
C25B C 0.79664(11) 0.4344(2) 0.63384(9) 0.0262(5) Uani 1 1 d . . . . .
C26A C 0.72569(10) 0.82291(19) 0.47736(9) 0.0219(4) Uani 1 1 d . . . . .
H26A H 0.7173 0.7566 0.5019 0.026 Uiso 1 1 calc R . . . .
C26B C 0.77236(11) 0.3028(2) 0.61855(9) 0.0263(5) Uani 1 1 d . . . . .
H26B H 0.7912 0.2480 0.5962 0.032 Uiso 1 1 calc R . . . .
C27A C 0.76674(10) 0.7943(2) 0.44411(9) 0.0230(4) Uani 1 1 d . . . . .
H27A H 0.7855 0.7087 0.4465 0.028 Uiso 1 1 calc R . . . .
C27B C 0.72146(11) 0.2543(2) 0.63609(9) 0.0265(5) Uani 1 1 d . . . . .
H27B H 0.7067 0.1666 0.6258 0.032 Uiso 1 1 calc R . . . .
C28A C 0.83032(12) 0.8603(3) 0.37640(10) 0.0321(5) Uani 1 1 d . . . . .
H28A H 0.8641 0.8083 0.4033 0.039 Uiso 1 1 calc R . . . .
C28B C 0.63149(12) 0.2826(2) 0.68098(9) 0.0275(5) Uani 1 1 d . . . . .
H28B H 0.6071 0.2359 0.6460 0.033 Uiso 1 1 calc R . . . .
C29A C 0.80147(15) 0.7695(3) 0.32578(11) 0.0503(8) Uani 1 1 d . . . . .
H29A H 0.7841 0.6898 0.3389 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.8340 0.7433 0.3075 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.7680 0.8174 0.2986 0.075 Uiso 1 1 calc GR . . . .
C29B C 0.64885(14) 0.1779(3) 0.72825(11) 0.0449(7) Uani 1 1 d . . . . .
H29D H 0.6759 0.1101 0.7183 0.067 Uiso 1 1 calc GR . . . .
H29E H 0.6105 0.1358 0.7328 0.067 Uiso 1 1 calc GR . . . .
H29F H 0.6712 0.2210 0.7638 0.067 Uiso 1 1 calc GR . . . .
C30A C 0.86101(15) 0.9821(3) 0.35873(13) 0.0532(8) Uani 1 1 d . . . . .
H30A H 0.8302 1.0298 0.3289 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.8963 0.9542 0.3444 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.8763 1.0408 0.3914 0.080 Uiso 1 1 calc GR . . . .
C30B C 0.58939(12) 0.3901(3) 0.69389(11) 0.0385(6) Uani 1 1 d . . . . .
H30D H 0.6101 0.4323 0.7301 0.058 Uiso 1 1 calc GR . . . .
H30E H 0.5496 0.3505 0.6961 0.058 Uiso 1 1 calc GR . . . .
H30F H 0.5811 0.4572 0.6638 0.058 Uiso 1 1 calc GR . . . .
C31A C 0.65722(11) 0.9858(2) 0.51357(10) 0.0286(5) Uani 1 1 d . . . . .
H31A H 0.6747 0.9436 0.5504 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.6142 0.9543 0.4974 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.6570 1.0826 0.5183 0.043 Uiso 1 1 calc GR . . . .
C31B C 0.84745(12) 0.4899(3) 0.61013(11) 0.0359(6) Uani 1 1 d . . . . .
H31D H 0.8435 0.4520 0.5726 0.054 Uiso 1 1 calc GR . . . .
H31E H 0.8886 0.4669 0.6353 0.054 Uiso 1 1 calc GR . . . .
H31F H 0.8433 0.5869 0.6071 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A Cl1A 2.3908(5) . ?
Ru1A O1A 2.1192(14) . ?
Ru1A O2A 2.0961(14) . ?
Ru1A C22A 2.173(2) . ?
Ru1A C23A 2.162(2) . ?
Ru1A C24A 2.156(2) . ?
Ru1A C25A 2.180(2) . ?
Ru1A C26A 2.170(2) . ?
Ru1A C27A 2.163(2) . ?
Ru1B Cl1B 2.4044(5) . ?
Ru1B O1B 2.1061(14) . ?
Ru1B O2B 2.0949(14) . ?
Ru1B C22B 2.166(2) . ?
Ru1B C23B 2.147(2) . ?
Ru1B C24B 2.140(2) . ?
Ru1B C25B 2.177(2) . ?
Ru1B C26B 2.169(2) . ?
Ru1B C27B 2.167(2) . ?
O1A C1A 1.259(2) . ?
O1B C1B 1.263(2) . ?
O2A C10A 1.271(2) . ?
O2B C10B 1.270(2) . ?
O3A C3A 1.232(3) . ?
O3B C3B 1.229(3) . ?
N1A C10A 1.336(3) . ?
N1A C11A 1.455(3) . ?
N1B C10B 1.337(3) . ?
N1B C11B 1.452(3) . ?
C1A C2A 1.413(3) . ?
C1A C9A 1.503(3) . ?
C1B C2B 1.408(3) . ?
C1B C9B 1.499(3) . ?
C2A C3A 1.451(3) . ?
C2A C10A 1.431(3) . ?
C2B C3B 1.457(3) . ?
C2B C10B 1.428(3) . ?
C3A C4A 1.497(3) . ?
C3B C4B 1.504(3) . ?
C4A C5A 1.382(3) . ?
C4A C9A 1.393(3) . ?
C4B C5B 1.379(3) . ?
C4B C9B 1.401(3) . ?
C5A C6A 1.393(3) . ?
C5B C6B 1.396(3) . ?
C6A C7A 1.374(3) . ?
C6B C7B 1.389(3) . ?
C7A C8A 1.404(3) . ?
C7B C8B 1.398(3) . ?
C8A C9A 1.376(3) . ?
C8B C9B 1.374(3) . ?
C11A C12A 1.514(3) . ?
C11B C12B 1.516(3) . ?
C12A C13A 1.426(3) . ?
C12A C21A 1.368(3) . ?
C12B C13B 1.427(3) . ?
C12B C21B 1.366(3) . ?
C13A C14A 1.418(3) . ?
C13A C18A 1.438(3) . ?
C13B C14B 1.420(3) . ?
C13B C18B 1.427(3) . ?
C14A C15A 1.373(3) . ?
C14B C15B 1.368(3) . ?
C15A C16A 1.409(4) . ?
C15B C16B 1.402(3) . ?
C16A C17A 1.361(4) . ?
C16B C17B 1.357(3) . ?
C17A C18A 1.405(4) . ?
C17B C18B 1.417(3) . ?
C18A C19A 1.412(4) . ?
C18B C19B 1.415(3) . ?
C19A C20A 1.352(4) . ?
C19B C20B 1.359(3) . ?
C20A C21A 1.415(3) . ?
C20B C21B 1.413(3) . ?
C22A C23A 1.412(3) . ?
C22A C27A 1.436(3) . ?
C22A C28A 1.507(3) . ?
C22B C23B 1.407(3) . ?
C22B C27B 1.438(3) . ?
C22B C28B 1.508(3) . ?
C23A C24A 1.422(3) . ?
C23B C24B 1.420(3) . ?
C24A C25A 1.408(3) . ?
C24B C25B 1.405(3) . ?
C25A C26A 1.428(3) . ?
C25A C31A 1.494(3) . ?
C25B C26B 1.438(3) . ?
C25B C31B 1.505(3) . ?
C26A C27A 1.404(3) . ?
C26B C27B 1.397(3) . ?
C28A C29A 1.535(3) . ?
C28A C30A 1.517(4) . ?
C28B C29B 1.536(3) . ?
C28B C30B 1.514(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
O1A Ru1A Cl1A 87.14(4) . . ?
O1A Ru1A C22A 152.13(7) . . ?
O1A Ru1A C23A 158.49(8) . . ?
O1A Ru1A C24A 120.04(7) . . ?
O1A Ru1A C25A 91.11(7) . . ?
O1A Ru1A C26A 89.04(7) . . ?
O1A Ru1A C27A 113.98(7) . . ?
O2A Ru1A Cl1A 85.42(4) . . ?
O2A Ru1A O1A 88.51(6) . . ?
O2A Ru1A C22A 87.31(7) . . ?
O2A Ru1A C23A 112.97(8) . . ?
O2A Ru1A C24A 151.16(7) . . ?
O2A Ru1A C25A 158.54(7) . . ?
O2A Ru1A C26A 120.20(7) . . ?
O2A Ru1A C27A 91.49(7) . . ?
C22A Ru1A Cl1A 119.92(6) . . ?
C22A Ru1A C25A 83.05(8) . . ?
C23A Ru1A Cl1A 93.22(6) . . ?
C23A Ru1A C22A 38.01(8) . . ?
C23A Ru1A C25A 69.41(9) . . ?
C23A Ru1A C26A 81.24(8) . . ?
C23A Ru1A C27A 68.51(8) . . ?
C24A Ru1A Cl1A 91.61(6) . . ?
C24A Ru1A C22A 69.39(8) . . ?
C24A Ru1A C23A 38.46(9) . . ?
C24A Ru1A C25A 37.89(8) . . ?
C24A Ru1A C26A 68.27(8) . . ?
C24A Ru1A C27A 80.94(8) . . ?
C25A Ru1A Cl1A 115.99(6) . . ?
C26A Ru1A Cl1A 153.99(6) . . ?
C26A Ru1A C22A 69.56(8) . . ?
C26A Ru1A C25A 38.35(8) . . ?
C27A Ru1A Cl1A 158.60(6) . . ?
C27A Ru1A C22A 38.69(8) . . ?
C27A Ru1A C25A 69.12(8) . . ?
C27A Ru1A C26A 37.82(8) . . ?
O1B Ru1B Cl1B 88.21(4) . . ?
O1B Ru1B C22B 151.08(7) . . ?
O1B Ru1B C23B 159.60(7) . . ?
O1B Ru1B C24B 120.95(8) . . ?
O1B Ru1B C25B 91.46(7) . . ?
O1B Ru1B C26B 88.76(7) . . ?
O1B Ru1B C27B 113.06(7) . . ?
O2B Ru1B Cl1B 85.02(4) . . ?
O2B Ru1B O1B 88.63(6) . . ?
O2B Ru1B C22B 87.45(7) . . ?
O2B Ru1B C23B 111.73(7) . . ?
O2B Ru1B C24B 149.80(8) . . ?
O2B Ru1B C25B 161.16(7) . . ?
O2B Ru1B C26B 122.55(7) . . ?
O2B Ru1B C27B 93.44(7) . . ?
C22B Ru1B Cl1B 119.93(6) . . ?
C22B Ru1B C25B 83.39(9) . . ?
C22B Ru1B C26B 69.55(9) . . ?
C22B Ru1B C27B 38.76(8) . . ?
C23B Ru1B Cl1B 92.17(6) . . ?
C23B Ru1B C22B 38.07(8) . . ?
C23B Ru1B C25B 69.75(9) . . ?
C23B Ru1B C26B 81.44(8) . . ?
C23B Ru1B C27B 68.59(8) . . ?
C24B Ru1B Cl1B 89.64(6) . . ?
C24B Ru1B C22B 69.61(8) . . ?
C24B Ru1B C23B 38.69(9) . . ?
C24B Ru1B C25B 37.97(8) . . ?
C24B Ru1B C26B 68.47(8) . . ?
C24B Ru1B C27B 81.00(8) . . ?
C25B Ru1B Cl1B 113.82(6) . . ?
C26B Ru1B Cl1B 152.17(6) . . ?
C26B Ru1B C25B 38.64(8) . . ?
C27B Ru1B Cl1B 158.66(6) . . ?
C27B Ru1B C25B 69.23(9) . . ?
C27B Ru1B C26B 37.58(9) . . ?
C1A O1A Ru1A 122.91(13) . . ?
C1B O1B Ru1B 122.98(14) . . ?
C10A O2A Ru1A 128.64(13) . . ?
C10B O2B Ru1B 129.13(14) . . ?
C10A N1A C11A 121.65(18) . . ?
C10B N1B C11B 122.10(17) . . ?
O1A C1A C2A 130.27(19) . . ?
O1A C1A C9A 122.30(19) . . ?
C2A C1A C9A 107.38(18) . . ?
O1B C1B C2B 130.38(19) . . ?
O1B C1B C9B 121.30(19) . . ?
C2B C1B C9B 108.31(17) . . ?
C1A C2A C3A 109.52(18) . . ?
C1A C2A C10A 124.97(19) . . ?
C10A C2A C3A 125.07(19) . . ?
C1B C2B C3B 108.95(18) . . ?
C1B C2B C10B 125.24(18) . . ?
C10B C2B C3B 125.80(19) . . ?
O3A C3A C2A 128.5(2) . . ?
O3A C3A C4A 125.2(2) . . ?
C2A C3A C4A 106.28(19) . . ?
O3B C3B C2B 128.3(2) . . ?
O3B C3B C4B 125.33(19) . . ?
C2B C3B C4B 106.32(18) . . ?
C5A C4A C3A 130.3(2) . . ?
C5A C4A C9A 121.1(2) . . ?
C9A C4A C3A 108.60(19) . . ?
C5B C4B C3B 130.7(2) . . ?
C5B C4B C9B 121.0(2) . . ?
C9B C4B C3B 108.28(17) . . ?
C4A C5A C6A 118.1(2) . . ?
C4B C5B C6B 117.7(2) . . ?
C7A C6A C5A 120.6(2) . . ?
C7B C6B C5B 121.3(2) . . ?
C6A C7A C8A 121.6(2) . . ?
C6B C7B C8B 120.8(2) . . ?
C9A C8A C7A 117.5(2) . . ?
C9B C8B C7B 117.7(2) . . ?
C4A C9A C1A 108.13(19) . . ?
C8A C9A C1A 130.6(2) . . ?
C8A C9A C4A 121.1(2) . . ?
C4B C9B C1B 107.80(19) . . ?
C8B C9B C1B 130.6(2) . . ?
C8B C9B C4B 121.54(19) . . ?
O2A C10A N1A 118.21(18) . . ?
O2A C10A C2A 123.77(19) . . ?
N1A C10A C2A 117.98(18) . . ?
O2B C10B N1B 117.69(19) . . ?
O2B C10B C2B 123.10(19) . . ?
N1B C10B C2B 119.20(18) . . ?
N1A C11A C12A 113.22(17) . . ?
N1B C11B C12B 115.17(17) . . ?
C13A C12A C11A 118.09(19) . . ?
C21A C12A C11A 122.35(19) . . ?
C21A C12A C13A 119.6(2) . . ?
C13B C12B C11B 118.52(18) . . ?
C21B C12B C11B 121.91(19) . . ?
C21B C12B C13B 119.57(18) . . ?
C12A C13A C18A 118.6(2) . . ?
C14A C13A C12A 123.2(2) . . ?
C14A C13A C18A 118.3(2) . . ?
C14B C13B C12B 123.04(18) . . ?
C14B C13B C18B 117.8(2) . . ?
C18B C13B C12B 119.17(19) . . ?
C15A C14A C13A 120.9(3) . . ?
C15B C14B C13B 121.3(2) . . ?
C14A C15A C16A 120.1(3) . . ?
C14B C15B C16B 120.4(2) . . ?
C17A C16A C15A 120.5(3) . . ?
C17B C16B C15B 120.1(2) . . ?
C16A C17A C18A 121.3(3) . . ?
C16B C17B C18B 121.3(2) . . ?
C17A C18A C13A 118.9(3) . . ?
C17A C18A C19A 121.9(2) . . ?
C19A C18A C13A 119.2(2) . . ?
C17B C18B C13B 119.0(2) . . ?
C19B C18B C13B 118.7(2) . . ?
C19B C18B C17B 122.27(19) . . ?
C20A C19A C18A 121.0(2) . . ?
C20B C19B C18B 121.21(19) . . ?
C19A C20A C21A 120.1(2) . . ?
C19B C20B C21B 119.9(2) . . ?
C12A C21A C20A 121.5(2) . . ?
C12B C21B C20B 121.4(2) . . ?
C23A C22A Ru1A 70.55(12) . . ?
C23A C22A C27A 117.4(2) . . ?
C23A C22A C28A 123.4(2) . . ?
C27A C22A Ru1A 70.25(11) . . ?
C27A C22A C28A 119.0(2) . . ?
C28A C22A Ru1A 126.07(15) . . ?
C23B C22B Ru1B 70.23(12) . . ?
C23B C22B C27B 117.4(2) . . ?
C23B C22B C28B 123.5(2) . . ?
C27B C22B Ru1B 70.65(12) . . ?
C27B C22B C28B 118.84(19) . . ?
C28B C22B Ru1B 125.43(15) . . ?
C22A C23A Ru1A 71.44(12) . . ?
C22A C23A C24A 120.8(2) . . ?
C24A C23A Ru1A 70.54(13) . . ?
C22B C23B Ru1B 71.70(11) . . ?
C22B C23B C24B 120.8(2) . . ?
C24B C23B Ru1B 70.39(12) . . ?
C23A C24A Ru1A 71.00(13) . . ?
C25A C24A Ru1A 71.97(12) . . ?
C25A C24A C23A 121.73(19) . . ?
C23B C24B Ru1B 70.93(12) . . ?
C25B C24B Ru1B 72.43(12) . . ?
C25B C24B C23B 122.2(2) . . ?
C24A C25A Ru1A 70.13(13) . . ?
C24A C25A C26A 117.7(2) . . ?
C24A C25A C31A 120.98(19) . . ?
C26A C25A Ru1A 70.45(12) . . ?
C26A C25A C31A 121.2(2) . . ?
C31A C25A Ru1A 126.87(15) . . ?
C24B C25B Ru1B 69.60(13) . . ?
C24B C25B C26B 117.1(2) . . ?
C24B C25B C31B 122.4(2) . . ?
C26B C25B Ru1B 70.40(13) . . ?
C26B C25B C31B 120.3(2) . . ?
C31B C25B Ru1B 126.55(16) . . ?
C25A C26A Ru1A 71.21(12) . . ?
C27A C26A Ru1A 70.82(12) . . ?
C27A C26A C25A 120.9(2) . . ?
C25B C26B Ru1B 70.97(12) . . ?
C27B C26B Ru1B 71.13(13) . . ?
C27B C26B C25B 121.0(2) . . ?
C22A C27A Ru1A 71.06(12) . . ?
C26A C27A Ru1A 71.36(11) . . ?
C26A C27A C22A 121.44(19) . . ?
C22B C27B Ru1B 70.59(11) . . ?
C26B C27B Ru1B 71.30(12) . . ?
C26B C27B C22B 121.5(2) . . ?
C22A C28A C29A 108.8(2) . . ?
C22A C28A C30A 114.2(2) . . ?
C30A C28A C29A 111.6(2) . . ?
C22B C28B C29B 108.9(2) . . ?
C22B C28B C30B 114.23(19) . . ?
C30B C28B C29B 111.9(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
Ru1A O1A C1A C2A 10.7(3) . . . . ?
Ru1A O1A C1A C9A -166.37(13) . . . . ?
Ru1A O2A C10A N1A 172.02(13) . . . . ?
Ru1A O2A C10A C2A -5.5(3) . . . . ?
Ru1A C22A C23A C24A -52.44(19) . . . . ?
Ru1A C22A C27A C26A 52.72(18) . . . . ?
Ru1A C22A C28A C29A 164.85(18) . . . . ?
Ru1A C22A C28A C30A -69.7(3) . . . . ?
Ru1A C23A C24A C25A -53.29(19) . . . . ?
Ru1A C24A C25A C26A -53.75(17) . . . . ?
Ru1A C24A C25A C31A 121.8(2) . . . . ?
Ru1A C25A C26A C27A -52.58(18) . . . . ?
Ru1A C26A C27A C22A -52.58(18) . . . . ?
Ru1B O1B C1B C2B 9.4(3) . . . . ?
Ru1B O1B C1B C9B -171.99(12) . . . . ?
Ru1B O2B C10B N1B -177.22(12) . . . . ?
Ru1B O2B C10B C2B 4.1(3) . . . . ?
Ru1B C22B C23B C24B -52.48(17) . . . . ?
Ru1B C22B C27B C26B 52.09(18) . . . . ?
Ru1B C22B C28B C29B 164.10(16) . . . . ?
Ru1B C22B C28B C30B -70.0(2) . . . . ?
Ru1B C23B C24B C25B -53.51(19) . . . . ?
Ru1B C24B C25B C26B -53.71(17) . . . . ?
Ru1B C24B C25B C31B 121.1(2) . . . . ?
Ru1B C25B C26B C27B -52.63(19) . . . . ?
Ru1B C26B C27B C22B -51.79(18) . . . . ?
O1A C1A C2A C3A -178.2(2) . . . . ?
O1A C1A C2A C10A -5.5(3) . . . . ?
O1A C1A C9A C4A 176.46(18) . . . . ?
O1A C1A C9A C8A 0.7(3) . . . . ?
O1B C1B C2B C3B 173.76(19) . . . . ?
O1B C1B C2B C10B -5.1(3) . . . . ?
O1B C1B C9B C4B -176.91(17) . . . . ?
O1B C1B C9B C8B 5.9(3) . . . . ?
O3A C3A C4A C5A -6.3(4) . . . . ?
O3A C3A C4A C9A 176.9(2) . . . . ?
O3B C3B C4B C5B -7.3(3) . . . . ?
O3B C3B C4B C9B 173.49(18) . . . . ?
N1A C11A C12A C13A 174.29(18) . . . . ?
N1A C11A C12A C21A -5.4(3) . . . . ?
N1B C11B C12B C13B -178.49(18) . . . . ?
N1B C11B C12B C21B 2.2(3) . . . . ?
C1A C2A C3A O3A -177.6(2) . . . . ?
C1A C2A C3A C4A 2.3(2) . . . . ?
C1A C2A C10A O2A 2.1(3) . . . . ?
C1A C2A C10A N1A -175.37(19) . . . . ?
C1B C2B C3B O3B -172.15(19) . . . . ?
C1B C2B C3B C4B 6.0(2) . . . . ?
C1B C2B C10B O2B -2.6(3) . . . . ?
C1B C2B C10B N1B 178.73(18) . . . . ?
C2A C1A C9A C4A -1.2(2) . . . . ?
C2A C1A C9A C8A -177.0(2) . . . . ?
C2A C3A C4A C5A 173.7(2) . . . . ?
C2A C3A C4A C9A -3.1(2) . . . . ?
C2B C1B C9B C4B 2.0(2) . . . . ?
C2B C1B C9B C8B -175.2(2) . . . . ?
C2B C3B C4B C5B 174.5(2) . . . . ?
C2B C3B C4B C9B -4.7(2) . . . . ?
C3A C2A C10A O2A 173.67(19) . . . . ?
C3A C2A C10A N1A -3.8(3) . . . . ?
C3A C4A C5A C6A -178.2(2) . . . . ?
C3A C4A C9A C1A 2.6(2) . . . . ?
C3A C4A C9A C8A 178.88(18) . . . . ?
C3B C2B C10B O2B 178.71(18) . . . . ?
C3B C2B C10B N1B 0.1(3) . . . . ?
C3B C4B C5B C6B -179.0(2) . . . . ?
C3B C4B C9B C1B 1.7(2) . . . . ?
C3B C4B C9B C8B 179.22(18) . . . . ?
C4A C5A C6A C7A 0.4(3) . . . . ?
C4B C5B C6B C7B -0.4(3) . . . . ?
C5A C4A C9A C1A -174.49(19) . . . . ?
C5A C4A C9A C8A 1.7(3) . . . . ?
C5A C6A C7A C8A 0.9(3) . . . . ?
C5B C4B C9B C1B -177.57(18) . . . . ?
C5B C4B C9B C8B -0.1(3) . . . . ?
C5B C6B C7B C8B 0.5(4) . . . . ?
C6A C7A C8A C9A -0.9(3) . . . . ?
C6B C7B C8B C9B -0.4(3) . . . . ?
C7A C8A C9A C1A 174.88(19) . . . . ?
C7A C8A C9A C4A -0.4(3) . . . . ?
C7B C8B C9B C1B 177.05(19) . . . . ?
C7B C8B C9B C4B 0.2(3) . . . . ?
C9A C1A C2A C3A -0.8(2) . . . . ?
C9A C1A C2A C10A 171.89(18) . . . . ?
C9A C4A C5A C6A -1.7(3) . . . . ?
C9B C1B C2B C3B -5.0(2) . . . . ?
C9B C1B C2B C10B 176.14(17) . . . . ?
C9B C4B C5B C6B 0.2(3) . . . . ?
C10A N1A C11A C12A -75.2(2) . . . . ?
C10A C2A C3A O3A 9.7(4) . . . . ?
C10A C2A C3A C4A -170.33(19) . . . . ?
C10B N1B C11B C12B -82.9(2) . . . . ?
C10B C2B C3B O3B 6.7(3) . . . . ?
C10B C2B C3B C4B -175.18(17) . . . . ?
C11A N1A C10A O2A -9.3(3) . . . . ?
C11A N1A C10A C2A 168.31(18) . . . . ?
C11A C12A C13A C14A -0.7(3) . . . . ?
C11A C12A C13A C18A -179.5(2) . . . . ?
C11A C12A C21A C20A -179.3(2) . . . . ?
C11B N1B C10B O2B 4.0(3) . . . . ?
C11B N1B C10B C2B -177.30(16) . . . . ?
C11B C12B C13B C14B 1.9(3) . . . . ?
C11B C12B C13B C18B -178.21(18) . . . . ?
C11B C12B C21B C20B 178.24(19) . . . . ?
C12A C13A C14A C15A -177.4(2) . . . . ?
C12A C13A C18A C17A 178.4(2) . . . . ?
C12A C13A C18A C19A -0.9(3) . . . . ?
C12B C13B C14B C15B -179.8(2) . . . . ?
C12B C13B C18B C17B 179.5(2) . . . . ?
C12B C13B C18B C19B -0.6(3) . . . . ?
C13A C12A C21A C20A 0.9(3) . . . . ?
C13A C14A C15A C16A -0.9(4) . . . . ?
C13A C18A C19A C20A 0.3(4) . . . . ?
C13B C12B C21B C20B -1.1(3) . . . . ?
C13B C14B C15B C16B 0.2(3) . . . . ?
C13B C18B C19B C20B 0.1(3) . . . . ?
C14A C13A C18A C17A -0.4(3) . . . . ?
C14A C13A C18A C19A -179.7(2) . . . . ?
C14A C15A C16A C17A -0.5(5) . . . . ?
C14B C13B C18B C17B -0.6(3) . . . . ?
C14B C13B C18B C19B 179.3(2) . . . . ?
C14B C15B C16B C17B -0.5(4) . . . . ?
C15A C16A C17A C18A 1.5(4) . . . . ?
C15B C16B C17B C18B 0.2(4) . . . . ?
C16A C17A C18A C13A -1.0(4) . . . . ?
C16A C17A C18A C19A 178.2(3) . . . . ?
C16B C17B C18B C13B 0.3(3) . . . . ?
C16B C17B C18B C19B -179.5(2) . . . . ?
C17A C18A C19A C20A -178.9(2) . . . . ?
C17B C18B C19B C20B 179.9(2) . . . . ?
C18A C13A C14A C15A 1.4(4) . . . . ?
C18A C19A C20A C21A 0.8(4) . . . . ?
C18B C13B C14B C15B 0.3(3) . . . . ?
C18B C19B C20B C21B 0.0(4) . . . . ?
C19A C20A C21A C12A -1.5(3) . . . . ?
C19B C20B C21B C12B 0.5(3) . . . . ?
C21A C12A C13A C14A 179.0(2) . . . . ?
C21A C12A C13A C18A 0.2(3) . . . . ?
C21B C12B C13B C14B -178.8(2) . . . . ?
C21B C12B C13B C18B 1.1(3) . . . . ?
C22A C23A C24A Ru1A 52.85(19) . . . . ?
C22A C23A C24A C25A -0.4(3) . . . . ?
C22B C23B C24B Ru1B 53.08(18) . . . . ?
C22B C23B C24B C25B -0.4(3) . . . . ?
C23A C22A C27A Ru1A -54.20(18) . . . . ?
C23A C22A C27A C26A -1.5(3) . . . . ?
C23A C22A C28A C29A -105.9(3) . . . . ?
C23A C22A C28A C30A 19.5(3) . . . . ?
C23A C24A C25A Ru1A 52.86(19) . . . . ?
C23A C24A C25A C26A -0.9(3) . . . . ?
C23A C24A C25A C31A 174.7(2) . . . . ?
C23B C22B C27B Ru1B -54.12(16) . . . . ?
C23B C22B C27B C26B -2.0(3) . . . . ?
C23B C22B C28B C29B -107.4(2) . . . . ?
C23B C22B C28B C30B 18.5(3) . . . . ?
C23B C24B C25B Ru1B 52.84(18) . . . . ?
C23B C24B C25B C26B -0.9(3) . . . . ?
C23B C24B C25B C31B 173.9(2) . . . . ?
C24A C25A C26A Ru1A 53.59(17) . . . . ?
C24A C25A C26A C27A 1.0(3) . . . . ?
C24B C25B C26B Ru1B 53.32(17) . . . . ?
C24B C25B C26B C27B 0.7(3) . . . . ?
C25A C26A C27A Ru1A 52.76(18) . . . . ?
C25A C26A C27A C22A 0.2(3) . . . . ?
C25B C26B C27B Ru1B 52.56(18) . . . . ?
C25B C26B C27B C22B 0.8(3) . . . . ?
C27A C22A C23A Ru1A 54.04(17) . . . . ?
C27A C22A C23A C24A 1.6(3) . . . . ?
C27A C22A C28A C29A 79.1(3) . . . . ?
C27A C22A C28A C30A -155.5(2) . . . . ?
C27B C22B C23B Ru1B 54.33(16) . . . . ?
C27B C22B C23B C24B 1.8(3) . . . . ?
C27B C22B C28B C29B 78.3(2) . . . . ?
C27B C22B C28B C30B -155.83(19) . . . . ?
C28A C22A C23A Ru1A -121.0(2) . . . . ?
C28A C22A C23A C24A -173.4(2) . . . . ?
C28A C22A C27A Ru1A 121.08(19) . . . . ?
C28A C22A C27A C26A 173.8(2) . . . . ?
C28B C22B C23B Ru1B -120.1(2) . . . . ?
C28B C22B C23B C24B -172.54(19) . . . . ?
C28B C22B C27B Ru1B 120.54(18) . . . . ?
C28B C22B C27B C26B 172.63(19) . . . . ?
C31A C25A C26A Ru1A -122.0(2) . . . . ?
C31A C25A C26A C27A -174.5(2) . . . . ?
C31B C25B C26B Ru1B -121.6(2) . . . . ?
C31B C25B C26B C27B -174.2(2) . . . . ?


####################################################################### 
# 
# 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_mo_most263_cc
_database_code_depnum_ccdc_archive 'CCDC 1870494'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller' 'University of Vienna'
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
'[(Chlorido)(1,3-dioxo-kO1-1,3-dihydro-2H-inden-2-ylidene)((2-(naphthalen-1-yl)ethyl)amino)methanolato-kO2)](c6-p-cymene)ruthenium(II)'
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H30 Cl N O3 Ru, 0.67(H2 O)'
_chemical_formula_sum            'C32 H31.33 Cl N O3.67 Ru'
_chemical_formula_weight         625.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.9813(8)
_cell_length_b                   10.3997(4)
_cell_length_c                   14.4831(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.7999(10)
_cell_angle_gamma                90
_cell_volume                     2795.46(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.082
_cell_measurement_theta_min      3.918
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
wR2(int) was 0.0888 before and 0.0411 after correction. 
The Ratio of minimum to maximum transmission is 0.8708. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1283
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11956
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.832
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4929
_reflns_number_total             4966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0155
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²+1.8890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0390
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5S) = Uanis(O4S)
3. Others
 Fixed Sof: O4S(0.33333) H4SA(0.33333) H4SB(0.33333) O5S(0.33333)
 H5SA(0.33333) H5SB(0.33333)
4.a Free rotating group:
 O4S(H4SA,H4SB), O5S(H5SA,H5SB)
4.b Ternary CH refined with riding coordinates:
 C29(H29)
4.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
4.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28)
4.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.50008(2) 0.16066(2) 0.75795(2) 0.01059(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57456(4) -0.02220(7) 0.77174(6) 0.02171(16) Uani 1 1 d . . . . .
O1 O 0.41600(10) 0.02630(19) 0.70965(14) 0.0147(4) Uani 1 1 d . . . . .
O2 O 0.48657(12) 0.17025(18) 0.60600(16) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.32242(11) -0.0367(2) 0.34587(14) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.44886(13) 0.1142(2) 0.43901(17) 0.0157(5) Uani 1 1 d . . . . .
H1 H 0.4184 0.0696 0.3846 0.019 Uiso 1 1 calc R . . . .
C1 C 0.38083(14) -0.0101(2) 0.6163(2) 0.0130(5) Uani 1 1 d . . . . .
C2 C 0.38981(14) 0.0202(2) 0.52805(19) 0.0134(5) Uani 1 1 d . . . . .
C3 C 0.33438(14) -0.0441(3) 0.4382(2) 0.0149(5) Uani 1 1 d . . . . .
C4 C 0.29096(14) -0.1209(3) 0.4755(2) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.23313(16) -0.2018(3) 0.4221(2) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.2152 -0.2170 0.3496 0.027 Uiso 1 1 calc R . . . .
C6 C 0.20154(17) -0.2607(3) 0.4773(2) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.1619 -0.3174 0.4422 0.033 Uiso 1 1 calc R . . . .
C7 C 0.22789(16) -0.2370(3) 0.5839(2) 0.0252(7) Uani 1 1 d . . . . .
H7 H 0.2056 -0.2772 0.6204 0.030 Uiso 1 1 calc R . . . .
C8 C 0.28667(16) -0.1548(3) 0.6379(2) 0.0190(6) Uani 1 1 d . . . . .
H8 H 0.3042 -0.1376 0.7102 0.023 Uiso 1 1 calc R . . . .
C9 C 0.31818(14) -0.0997(3) 0.5823(2) 0.0149(5) Uani 1 1 d . . . . .
C10 C 0.44382(14) 0.1053(2) 0.5274(2) 0.0130(5) Uani 1 1 d . . . . .
C11 C 0.50213(16) 0.1939(3) 0.4278(2) 0.0183(6) Uani 1 1 d . . . . .
H11A H 0.5225 0.1454 0.3889 0.022 Uiso 1 1 calc R . . . .
H11B H 0.5420 0.2140 0.4978 0.022 Uiso 1 1 calc R . . . .
C12 C 0.4690(2) 0.3201(3) 0.3698(3) 0.0218(7) Uani 1 1 d . . . . .
H12A H 0.5068 0.3692 0.3623 0.026 Uiso 1 1 calc R . . . .
H12B H 0.4308 0.2990 0.2988 0.026 Uiso 1 1 calc R . . . .
C13 C 0.43721(17) 0.4046(3) 0.4224(2) 0.0196(6) Uani 1 1 d . . . . .
C14 C 0.36549(19) 0.4012(3) 0.3925(2) 0.0249(6) Uani 1 1 d . . . . .
H14 H 0.3356 0.3450 0.3376 0.030 Uiso 1 1 calc R . . . .
C15 C 0.33383(17) 0.4791(3) 0.4406(3) 0.0273(7) Uani 1 1 d . . . . .
H15 H 0.2839 0.4715 0.4199 0.033 Uiso 1 1 calc R . . . .
C16 C 0.37474(17) 0.5642(3) 0.5160(2) 0.0246(6) Uani 1 1 d . . . . .
H16 H 0.3531 0.6183 0.5463 0.029 Uiso 1 1 calc R . . . .
C17 C 0.45018(17) 0.5726(3) 0.5499(2) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.4933(2) 0.6622(3) 0.6269(3) 0.0238(7) Uani 1 1 d . . . . .
H18 H 0.4715 0.7211 0.6539 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5662(2) 0.6649(3) 0.6631(3) 0.0258(8) Uani 1 1 d . . . . .
H19 H 0.5946 0.7259 0.7149 0.031 Uiso 1 1 calc R . . . .
C20 C 0.59957(18) 0.5781(3) 0.6244(2) 0.0228(7) Uani 1 1 d . . . . .
H20 H 0.6505 0.5777 0.6526 0.027 Uiso 1 1 calc R . . . .
C21 C 0.55843(18) 0.4942(3) 0.5461(2) 0.0227(6) Uani 1 1 d . . . . .
H21 H 0.5811 0.4386 0.5181 0.027 Uiso 1 1 calc R . . . .
C22 C 0.48220(15) 0.4892(3) 0.5059(2) 0.0172(6) Uani 1 1 d . . . . .
C23 C 0.59130(14) 0.2698(3) 0.8719(2) 0.0162(5) Uani 1 1 d . . . . .
C24 C 0.5474(2) 0.3506(3) 0.7882(3) 0.0165(7) Uani 1 1 d . . . . .
H24 H 0.5683 0.3984 0.7533 0.020 Uiso 1 1 calc R . . . .
C25 C 0.47232(19) 0.3618(3) 0.7550(3) 0.0172(7) Uani 1 1 d . . . . .
H25 H 0.4440 0.4168 0.6981 0.021 Uiso 1 1 calc R . . . .
C26 C 0.43907(14) 0.2935(3) 0.8044(2) 0.0147(5) Uani 1 1 d . . . . .
C27 C 0.48353(16) 0.2114(3) 0.8905(2) 0.0151(5) Uani 1 1 d . . . . .
H27 H 0.4625 0.1644 0.9257 0.018 Uiso 1 1 calc R . . . .
C28 C 0.55748(16) 0.1999(3) 0.9230(2) 0.0157(5) Uani 1 1 d . . . . .
H28 H 0.5858 0.1450 0.9799 0.019 Uiso 1 1 calc R . . . .
C29 C 0.67065(15) 0.2486(3) 0.9055(2) 0.0223(6) Uani 1 1 d . . . . .
H29 H 0.6805 0.1544 0.9179 0.027 Uiso 1 1 calc R . . . .
C30 C 0.71525(18) 0.3176(4) 1.0089(3) 0.0342(8) Uani 1 1 d . . . . .
H30A H 0.7027 0.4091 1.0010 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.7666 0.3079 1.0294 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.7051 0.2801 1.0628 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.69251(18) 0.2897(4) 0.8238(3) 0.0331(7) Uani 1 1 d . . . . .
H31A H 0.6629 0.2440 0.7583 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.7434 0.2690 0.8481 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.6853 0.3826 0.8121 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.35905(15) 0.2981(3) 0.7641(2) 0.0217(6) Uani 1 1 d . . . . .
H32A H 0.3367 0.3436 0.6972 0.033 Uiso 1 1 calc GR . . . .
H32B H 0.3482 0.3433 0.8145 0.033 Uiso 1 1 calc GR . . . .
H32C H 0.3400 0.2103 0.7545 0.033 Uiso 1 1 calc GR . . . .
O4S O 0.6776(9) -0.0370(19) 0.6563(14) 0.069(4) Uani 0.3333 1 d . . P A 1
H4SA H 0.7079 -0.0428 0.6311 0.104 Uiso 0.3333 1 d G . P A 1
H4SB H 0.6706 -0.1128 0.6752 0.104 Uiso 0.3333 1 d G . P A 1
O5S O 0.6426(9) 0.0130(15) 0.6237(13) 0.069(4) Uani 0.3333 1 d . . P B 2
H5SA H 0.6224 0.0036 0.6640 0.104 Uiso 0.3333 1 d G . P B 2
H5SB H 0.6868 -0.0144 0.6560 0.104 Uiso 0.3333 1 d G . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4098(7) . ?
Ru1 O1 2.0982(19) . ?
Ru1 O2 2.086(2) . ?
Ru1 C23 2.175(3) . ?
Ru1 C24 2.162(3) . ?
Ru1 C25 2.166(3) . ?
Ru1 C26 2.192(3) . ?
Ru1 C27 2.169(3) . ?
Ru1 C28 2.155(3) . ?
O1 C1 1.260(3) . ?
O2 C10 1.267(3) . ?
O3 C3 1.242(3) . ?
N1 C10 1.336(3) . ?
N1 C11 1.460(4) . ?
C1 C2 1.411(4) . ?
C1 C9 1.495(4) . ?
C2 C3 1.443(4) . ?
C2 C10 1.442(4) . ?
C3 C4 1.490(4) . ?
C4 C5 1.379(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.396(5) . ?
C6 C7 1.398(4) . ?
C7 C8 1.401(4) . ?
C8 C9 1.383(4) . ?
C11 C12 1.538(4) . ?
C12 C13 1.508(5) . ?
C13 C14 1.358(5) . ?
C13 C22 1.436(4) . ?
C14 C15 1.419(5) . ?
C15 C16 1.356(5) . ?
C16 C17 1.425(4) . ?
C17 C18 1.411(5) . ?
C17 C22 1.417(4) . ?
C18 C19 1.366(5) . ?
C19 C20 1.410(5) . ?
C20 C21 1.371(5) . ?
C21 C22 1.425(5) . ?
C23 C24 1.408(4) . ?
C23 C28 1.438(4) . ?
C23 C29 1.517(4) . ?
C24 C25 1.421(5) . ?
C25 C26 1.403(5) . ?
C26 C27 1.439(4) . ?
C26 C32 1.499(4) . ?
C27 C28 1.401(4) . ?
C29 C30 1.525(4) . ?
C29 C31 1.517(4) . ?

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
O1 Ru1 Cl1 85.06(6) . . ?
O1 Ru1 C23 154.97(9) . . ?
O1 Ru1 C24 155.67(11) . . ?
O1 Ru1 C25 117.38(11) . . ?
O1 Ru1 C26 90.09(9) . . ?
O1 Ru1 C27 90.02(9) . . ?
O1 Ru1 C28 116.36(9) . . ?
O2 Ru1 Cl1 83.63(6) . . ?
O2 Ru1 O1 90.04(8) . . ?
O2 Ru1 C23 114.47(9) . . ?
O2 Ru1 C24 89.63(11) . . ?
O2 Ru1 C25 91.74(11) . . ?
O2 Ru1 C26 118.83(9) . . ?
O2 Ru1 C27 157.35(9) . . ?
O2 Ru1 C28 153.08(9) . . ?
C23 Ru1 Cl1 92.40(7) . . ?
C23 Ru1 C26 82.60(10) . . ?
C24 Ru1 Cl1 119.06(10) . . ?
C24 Ru1 C23 37.90(12) . . ?
C24 Ru1 C25 38.33(12) . . ?
C24 Ru1 C26 68.93(12) . . ?
C24 Ru1 C27 81.16(12) . . ?
C25 Ru1 Cl1 157.16(10) . . ?
C25 Ru1 C23 69.16(12) . . ?
C25 Ru1 C26 37.54(12) . . ?
C25 Ru1 C27 68.27(12) . . ?
C26 Ru1 Cl1 157.08(7) . . ?
C27 Ru1 Cl1 118.94(8) . . ?
C27 Ru1 C23 69.44(10) . . ?
C27 Ru1 C26 38.52(11) . . ?
C28 Ru1 Cl1 93.00(8) . . ?
C28 Ru1 C23 38.80(11) . . ?
C28 Ru1 C24 68.65(12) . . ?
C28 Ru1 C25 81.06(12) . . ?
C28 Ru1 C26 69.17(10) . . ?
C28 Ru1 C27 37.79(11) . . ?
C1 O1 Ru1 122.60(17) . . ?
C10 O2 Ru1 127.85(18) . . ?
C10 N1 C11 123.6(2) . . ?
O1 C1 C2 130.2(3) . . ?
O1 C1 C9 121.7(2) . . ?
C2 C1 C9 108.0(2) . . ?
C1 C2 C3 108.8(2) . . ?
C1 C2 C10 125.5(2) . . ?
C10 C2 C3 125.7(2) . . ?
O3 C3 C2 128.0(3) . . ?
O3 C3 C4 125.0(3) . . ?
C2 C3 C4 107.0(2) . . ?
C5 C4 C3 130.6(3) . . ?
C5 C4 C9 121.1(3) . . ?
C9 C4 C3 108.3(2) . . ?
C4 C5 C6 118.4(3) . . ?
C5 C6 C7 120.4(3) . . ?
C6 C7 C8 121.1(3) . . ?
C9 C8 C7 117.6(3) . . ?
C4 C9 C1 107.8(2) . . ?
C8 C9 C1 130.7(2) . . ?
C8 C9 C4 121.4(3) . . ?
O2 C10 N1 119.0(2) . . ?
O2 C10 C2 123.4(2) . . ?
N1 C10 C2 117.6(2) . . ?
N1 C11 C12 111.8(2) . . ?
C13 C12 C11 114.5(3) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 C22 118.7(3) . . ?
C22 C13 C12 120.7(3) . . ?
C13 C14 C15 122.1(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 120.1(3) . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 C22 119.7(3) . . ?
C22 C17 C16 119.4(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 120.6(3) . . ?
C21 C20 C19 119.9(3) . . ?
C20 C21 C22 120.9(3) . . ?
C17 C22 C13 119.3(3) . . ?
C17 C22 C21 118.1(3) . . ?
C21 C22 C13 122.5(3) . . ?
C24 C23 Ru1 70.55(17) . . ?
C24 C23 C28 117.6(3) . . ?
C24 C23 C29 122.8(3) . . ?
C28 C23 Ru1 69.87(15) . . ?
C28 C23 C29 119.5(2) . . ?
C29 C23 Ru1 127.83(19) . . ?
C23 C24 Ru1 71.55(16) . . ?
C23 C24 C25 121.1(3) . . ?
C25 C24 Ru1 71.0(2) . . ?
C24 C25 Ru1 70.7(2) . . ?
C26 C25 Ru1 72.21(18) . . ?
C26 C25 C24 121.5(3) . . ?
C25 C26 Ru1 70.25(17) . . ?
C25 C26 C27 117.8(3) . . ?
C25 C26 C32 121.3(3) . . ?
C27 C26 Ru1 69.90(15) . . ?
C27 C26 C32 120.8(2) . . ?
C32 C26 Ru1 127.52(19) . . ?
C26 C27 Ru1 71.58(15) . . ?
C28 C27 Ru1 70.57(16) . . ?
C28 C27 C26 120.7(2) . . ?
C23 C28 Ru1 71.33(15) . . ?
C27 C28 Ru1 71.64(16) . . ?
C27 C28 C23 121.3(3) . . ?
C23 C29 C30 109.0(3) . . ?
C31 C29 C23 113.3(2) . . ?
C31 C29 C30 111.3(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.88 2.13 2.825(3) 135.3 .

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
Ru1 O1 C1 C2 3.8(4) . . . . ?
Ru1 O1 C1 C9 -176.14(18) . . . . ?
Ru1 O2 C10 N1 -172.16(18) . . . . ?
Ru1 O2 C10 C2 7.1(4) . . . . ?
Ru1 C23 C24 C25 53.0(3) . . . . ?
Ru1 C23 C28 C27 -53.5(2) . . . . ?
Ru1 C23 C29 C30 -162.1(2) . . . . ?
Ru1 C23 C29 C31 73.3(3) . . . . ?
Ru1 C24 C25 C26 53.5(3) . . . . ?
Ru1 C25 C26 C27 53.0(2) . . . . ?
Ru1 C25 C26 C32 -122.6(2) . . . . ?
Ru1 C26 C27 C28 52.7(2) . . . . ?
Ru1 C27 C28 C23 53.4(2) . . . . ?
O1 C1 C2 C3 -178.7(3) . . . . ?
O1 C1 C2 C10 -0.9(5) . . . . ?
O1 C1 C9 C4 179.8(2) . . . . ?
O1 C1 C9 C8 1.6(5) . . . . ?
O3 C3 C4 C5 3.3(5) . . . . ?
O3 C3 C4 C9 -176.7(3) . . . . ?
N1 C11 C12 C13 60.1(4) . . . . ?
C1 C2 C3 O3 176.6(3) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C10 O2 -5.2(4) . . . . ?
C1 C2 C10 N1 174.1(2) . . . . ?
C2 C1 C9 C4 -0.2(3) . . . . ?
C2 C1 C9 C8 -178.4(3) . . . . ?
C2 C3 C4 C5 -178.3(3) . . . . ?
C2 C3 C4 C9 1.8(3) . . . . ?
C3 C2 C10 O2 172.2(2) . . . . ?
C3 C2 C10 N1 -8.5(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C3 C4 C9 C1 -1.0(3) . . . . ?
C3 C4 C9 C8 177.4(2) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C4 C9 C1 179.0(3) . . . . ?
C5 C4 C9 C8 -2.5(4) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 C1 -179.6(3) . . . . ?
C7 C8 C9 C4 2.4(4) . . . . ?
C9 C1 C2 C3 1.3(3) . . . . ?
C9 C1 C2 C10 179.1(2) . . . . ?
C9 C4 C5 C6 1.0(4) . . . . ?
C10 N1 C11 C12 -101.9(3) . . . . ?
C10 C2 C3 O3 -1.2(4) . . . . ?
C10 C2 C3 C4 -179.7(2) . . . . ?
C11 N1 C10 O2 1.0(4) . . . . ?
C11 N1 C10 C2 -178.4(2) . . . . ?
C11 C12 C13 C14 -96.7(4) . . . . ?
C11 C12 C13 C22 82.5(4) . . . . ?
C12 C13 C14 C15 179.8(3) . . . . ?
C12 C13 C22 C17 176.5(3) . . . . ?
C12 C13 C22 C21 -2.6(4) . . . . ?
C13 C14 C15 C16 2.8(5) . . . . ?
C14 C13 C22 C17 -4.2(4) . . . . ?
C14 C13 C22 C21 176.7(3) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C15 C16 C17 C22 -1.6(4) . . . . ?
C16 C17 C18 C19 176.4(3) . . . . ?
C16 C17 C22 C13 4.8(4) . . . . ?
C16 C17 C22 C21 -176.1(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C17 C22 C13 -175.7(3) . . . . ?
C18 C17 C22 C21 3.5(4) . . . . ?
C18 C19 C20 C21 3.3(5) . . . . ?
C19 C20 C21 C22 -2.8(5) . . . . ?
C20 C21 C22 C13 178.6(3) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C22 C13 C14 C15 0.5(4) . . . . ?
C22 C17 C18 C19 -3.2(4) . . . . ?
C23 C24 C25 Ru1 -53.2(3) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C23 C28 Ru1 53.8(2) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
C24 C23 C29 C30 107.9(3) . . . . ?
C24 C23 C29 C31 -16.6(4) . . . . ?
C24 C25 C26 Ru1 -52.8(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C24 C25 C26 C32 -175.4(3) . . . . ?
C25 C26 C27 Ru1 -53.1(2) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C27 C28 Ru1 -53.2(2) . . . . ?
C26 C27 C28 C23 0.2(4) . . . . ?
C28 C23 C24 Ru1 -53.4(2) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
C28 C23 C29 C30 -75.6(3) . . . . ?
C28 C23 C29 C31 159.8(3) . . . . ?
C29 C23 C24 Ru1 123.1(3) . . . . ?
C29 C23 C24 C25 176.1(3) . . . . ?
C29 C23 C28 Ru1 -122.9(2) . . . . ?
C29 C23 C28 C27 -176.4(2) . . . . ?
C32 C26 C27 Ru1 122.5(2) . . . . ?
C32 C26 C27 C28 175.2(3) . . . . ?



####################################################################### 
# 
# 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_most186_p21n
_database_code_depnum_ccdc_archive 'CCDC 1870493'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller' 'University of Vienna'
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
'[(kN2-Pyridine)(1,3-dioxo-kO1-1,3-dihydro-2H-inden-2-ylidene)((2-(naphthalen-1-yl)methyl)amino)methanolato-kO2)](c6-p-cymene)ruthenium(II)'
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H33 N2 O3 Ru, F6 P'
_chemical_formula_sum            'C36 H33 F6 N2 O3 P Ru'
_chemical_formula_weight         787.68
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
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                   13.8315(10)
_cell_length_b                   15.1456(7)
_cell_length_c                   16.7083(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.345(2)
_cell_angle_gamma                90
_cell_volume                     3302.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2954
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.404
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0653 before and 0.0574 after correction. 
The Ratio of minimum to maximum transmission is 0.8586. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.396
_diffrn_reflns_theta_min         2.139
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4320
_reflns_number_total             6056
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+1.0082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31266(3) 0.70514(2) 0.83599(2) 0.02005(13) Uani 1 1 d . . . . .
O1 O 0.4380(2) 0.63286(17) 0.83226(18) 0.0227(7) Uani 1 1 d . . . . .
O2 O 0.2654(2) 0.59876(17) 0.89458(18) 0.0239(7) Uani 1 1 d . . . . .
O3 O 0.4231(2) 0.34780(18) 0.94300(19) 0.0296(8) Uani 1 1 d . . . . .
N1 N 0.2623(3) 0.4613(2) 0.9438(2) 0.0270(9) Uani 1 1 d . . . . .
H1 H 0.2929 0.4096 0.9554 0.032 Uiso 1 1 calc R . . . .
N2 N 0.2342(3) 0.6344(2) 0.7247(2) 0.0225(8) Uani 1 1 d . . . . .
C1 C 0.4550(3) 0.5547(3) 0.8592(3) 0.0199(10) Uani 1 1 d . . . . .
C2 C 0.3982(3) 0.4989(3) 0.8945(3) 0.0187(9) Uani 1 1 d . . . . .
C3 C 0.4500(3) 0.4138(3) 0.9130(3) 0.0223(10) Uani 1 1 d . . . . .
C4 C 0.5432(3) 0.4202(3) 0.8861(3) 0.0215(10) Uani 1 1 d . . . . .
C5 C 0.6147(3) 0.3586(3) 0.8853(3) 0.0283(11) Uani 1 1 d . . . . .
H5 H 0.6122 0.3007 0.9063 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6917(4) 0.3832(3) 0.8528(3) 0.0348(12) Uani 1 1 d . . . . .
H6 H 0.7423 0.3412 0.8515 0.042 Uiso 1 1 calc R . . . .
C7 C 0.6955(4) 0.4678(3) 0.8225(3) 0.0287(11) Uani 1 1 d . . . . .
H7 H 0.7492 0.4835 0.8016 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6212(3) 0.5302(3) 0.8223(3) 0.0259(10) Uani 1 1 d . . . . .
H8 H 0.6222 0.5879 0.8004 0.031 Uiso 1 1 calc R . . . .
C9 C 0.5465(3) 0.5050(3) 0.8550(3) 0.0199(10) Uani 1 1 d . . . . .
C10 C 0.3062(3) 0.5227(3) 0.9106(3) 0.0203(10) Uani 1 1 d . . . . .
C11 C 0.1666(4) 0.4730(3) 0.9626(3) 0.0315(12) Uani 1 1 d . . . . .
H11A H 0.1360 0.5308 0.9402 0.038 Uiso 1 1 calc R . . . .
H11B H 0.1821 0.4734 1.0248 0.038 Uiso 1 1 calc R . . . .
C12 C 0.0912(3) 0.4015(3) 0.9245(3) 0.0248(10) Uani 1 1 d . . . . .
C13 C 0.1032(3) 0.3152(3) 0.9595(3) 0.0272(11) Uani 1 1 d . . . . .
C14 C 0.1854(4) 0.2929(3) 1.0348(4) 0.0421(14) Uani 1 1 d . . . . .
H14 H 0.2354 0.3357 1.0626 0.051 Uiso 1 1 calc R . . . .
C15 C 0.1911(4) 0.2084(4) 1.0668(4) 0.0555(18) Uani 1 1 d . . . . .
H15 H 0.2449 0.1937 1.1175 0.067 Uiso 1 1 calc R . . . .
C16 C 0.1191(5) 0.1437(3) 1.0260(4) 0.0543(18) Uani 1 1 d . . . . .
H16 H 0.1252 0.0857 1.0489 0.065 Uiso 1 1 calc R . . . .
C17 C 0.0419(4) 0.1631(3) 0.9549(4) 0.0471(16) Uani 1 1 d . . . . .
H17 H -0.0063 0.1185 0.9281 0.057 Uiso 1 1 calc R . . . .
C18 C 0.0307(4) 0.2491(3) 0.9190(3) 0.0315(12) Uani 1 1 d . . . . .
C19 C -0.0520(4) 0.2720(3) 0.8461(3) 0.0372(13) Uani 1 1 d . . . . .
H19 H -0.1004 0.2279 0.8184 0.045 Uiso 1 1 calc R . . . .
C20 C -0.0641(4) 0.3546(3) 0.8148(3) 0.0352(12) Uani 1 1 d . . . . .
H20 H -0.1213 0.3687 0.7663 0.042 Uiso 1 1 calc R . . . .
C21 C 0.0081(3) 0.4200(3) 0.8542(3) 0.0299(11) Uani 1 1 d . . . . .
H21 H -0.0008 0.4782 0.8317 0.036 Uiso 1 1 calc R . . . .
C22 C 0.2780(4) 0.6181(3) 0.6647(3) 0.0276(11) Uani 1 1 d . . . . .
H22 H 0.3446 0.6408 0.6723 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2290(4) 0.5699(3) 0.5930(3) 0.0321(12) Uani 1 1 d . . . . .
H23 H 0.2620 0.5594 0.5523 0.039 Uiso 1 1 calc R . . . .
C24 C 0.1329(4) 0.5367(3) 0.5801(3) 0.0323(12) Uani 1 1 d . . . . .
H24 H 0.0990 0.5021 0.5315 0.039 Uiso 1 1 calc R . . . .
C25 C 0.0872(4) 0.5552(3) 0.6398(3) 0.0346(12) Uani 1 1 d . . . . .
H25 H 0.0197 0.5348 0.6319 0.041 Uiso 1 1 calc R . . . .
C26 C 0.1391(4) 0.6029(3) 0.7106(3) 0.0301(11) Uani 1 1 d . . . . .
H26 H 0.1065 0.6143 0.7515 0.036 Uiso 1 1 calc R . . . .
C27 C 0.2038(4) 0.8078(3) 0.8442(3) 0.0241(10) Uani 1 1 d . . . . .
C28 C 0.2422(4) 0.8261(3) 0.7772(3) 0.0282(11) Uani 1 1 d . . . . .
H28 H 0.1950 0.8358 0.7219 0.034 Uiso 1 1 calc R . . . .
C29 C 0.3482(4) 0.8304(3) 0.7897(3) 0.0259(11) Uani 1 1 d . . . . .
H29 H 0.3712 0.8426 0.7432 0.031 Uiso 1 1 calc R . . . .
C30 C 0.4206(3) 0.8165(3) 0.8720(3) 0.0237(10) Uani 1 1 d . . . . .
C31 C 0.3828(3) 0.7977(2) 0.9392(3) 0.0236(10) Uani 1 1 d . . . . .
H31 H 0.4296 0.7884 0.9948 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2773(3) 0.7927(2) 0.9247(3) 0.0242(10) Uani 1 1 d . . . . .
H32 H 0.2543 0.7786 0.9708 0.029 Uiso 1 1 calc R . . . .
C33 C 0.0896(3) 0.8054(3) 0.8292(3) 0.0284(11) Uani 1 1 d . . . . .
H33 H 0.0539 0.7924 0.7678 0.034 Uiso 1 1 calc R . . . .
C34 C 0.0575(4) 0.7350(3) 0.8814(3) 0.0361(12) Uani 1 1 d . . . . .
H34A H 0.0865 0.6778 0.8737 0.054 Uiso 1 1 calc GR . . . .
H34B H -0.0174 0.7307 0.8622 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.0830 0.7513 0.9415 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.0560(4) 0.8970(3) 0.8479(3) 0.0412(13) Uani 1 1 d . . . . .
H35A H 0.0870 0.9098 0.9086 0.062 Uiso 1 1 calc GR . . . .
H35B H -0.0188 0.8986 0.8322 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.0783 0.9413 0.8150 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.5325(4) 0.8124(3) 0.8854(3) 0.0314(11) Uani 1 1 d . . . . .
H36A H 0.5674 0.7809 0.9383 0.047 Uiso 1 1 calc GR . . . .
H36B H 0.5599 0.8725 0.8888 0.047 Uiso 1 1 calc GR . . . .
H36C H 0.5437 0.7812 0.8378 0.047 Uiso 1 1 calc GR . . . .
P1 P 0.20620(10) 0.40268(8) 0.35279(8) 0.0290(3) Uani 1 1 d . . . . .
F1 F 0.3086(2) 0.4538(2) 0.3645(2) 0.0646(10) Uani 1 1 d . . . . .
F2 F 0.2162(3) 0.3641(2) 0.2674(2) 0.0686(10) Uani 1 1 d . . . . .
F3 F 0.1436(3) 0.4837(2) 0.3036(2) 0.0799(12) Uani 1 1 d . . . . .
F4 F 0.1031(2) 0.3486(2) 0.3382(3) 0.0806(12) Uani 1 1 d . . . . .
F5 F 0.1967(3) 0.4394(2) 0.4371(2) 0.0784(12) Uani 1 1 d . . . . .
F6 F 0.2677(2) 0.31848(18) 0.4003(2) 0.0506(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.069(3) . ?
Ru1 O2 2.099(3) . ?
Ru1 N2 2.109(4) . ?
Ru1 C27 2.199(4) . ?
Ru1 C28 2.153(4) . ?
Ru1 C29 2.166(4) . ?
Ru1 C30 2.200(4) . ?
Ru1 C31 2.185(4) . ?
Ru1 C32 2.162(4) . ?
O1 C1 1.261(5) . ?
O2 C10 1.272(5) . ?
O3 C3 1.229(5) . ?
N1 C10 1.328(5) . ?
N1 C11 1.468(5) . ?
N2 C22 1.355(5) . ?
N2 C26 1.345(5) . ?
C1 C2 1.409(5) . ?
C1 C9 1.495(6) . ?
C2 C3 1.457(6) . ?
C2 C10 1.432(6) . ?
C3 C4 1.504(6) . ?
C4 C5 1.362(6) . ?
C4 C9 1.391(5) . ?
C5 C6 1.397(6) . ?
C6 C7 1.385(6) . ?
C7 C8 1.396(6) . ?
C8 C9 1.372(6) . ?
C11 C12 1.492(6) . ?
C12 C13 1.419(6) . ?
C12 C21 1.373(6) . ?
C13 C14 1.430(7) . ?
C13 C18 1.421(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.402(9) . ?
C16 C17 1.341(8) . ?
C17 C18 1.421(7) . ?
C18 C19 1.410(7) . ?
C19 C20 1.345(7) . ?
C20 C21 1.406(7) . ?
C22 C23 1.374(6) . ?
C23 C24 1.369(6) . ?
C24 C25 1.376(6) . ?
C25 C26 1.369(6) . ?
C27 C28 1.416(6) . ?
C27 C32 1.410(6) . ?
C27 C33 1.515(6) . ?
C28 C29 1.413(6) . ?
C29 C30 1.422(6) . ?
C30 C31 1.416(6) . ?
C30 C36 1.490(6) . ?
C31 C32 1.401(6) . ?
C33 C34 1.534(6) . ?
C33 C35 1.528(6) . ?
P1 F1 1.569(3) . ?
P1 F2 1.590(3) . ?
P1 F3 1.569(3) . ?
P1 F4 1.592(3) . ?
P1 F5 1.560(3) . ?
P1 F6 1.591(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
O1 Ru1 O2 90.08(10) . . ?
O1 Ru1 N2 84.03(12) . . ?
O1 Ru1 C27 166.80(14) . . ?
O1 Ru1 C28 133.93(14) . . ?
O1 Ru1 C29 99.26(14) . . ?
O1 Ru1 C30 85.08(14) . . ?
O1 Ru1 C31 101.88(14) . . ?
O1 Ru1 C32 136.67(15) . . ?
O2 Ru1 N2 82.67(12) . . ?
O2 Ru1 C27 100.83(13) . . ?
O2 Ru1 C28 134.58(15) . . ?
O2 Ru1 C29 168.98(13) . . ?
O2 Ru1 C30 138.51(14) . . ?
O2 Ru1 C31 104.47(13) . . ?
O2 Ru1 C32 88.56(13) . . ?
N2 Ru1 C27 104.56(15) . . ?
N2 Ru1 C28 90.41(15) . . ?
N2 Ru1 C29 103.98(15) . . ?
N2 Ru1 C30 137.29(15) . . ?
N2 Ru1 C31 170.58(14) . . ?
N2 Ru1 C32 138.50(16) . . ?
C27 Ru1 C30 81.83(16) . . ?
C28 Ru1 C27 37.96(15) . . ?
C28 Ru1 C29 38.19(17) . . ?
C28 Ru1 C30 68.67(18) . . ?
C28 Ru1 C31 80.21(17) . . ?
C28 Ru1 C32 67.66(16) . . ?
C29 Ru1 C27 69.18(16) . . ?
C29 Ru1 C30 38.02(16) . . ?
C29 Ru1 C31 68.03(16) . . ?
C31 Ru1 C27 68.38(17) . . ?
C31 Ru1 C30 37.69(15) . . ?
C32 Ru1 C27 37.70(16) . . ?
C32 Ru1 C29 80.64(16) . . ?
C32 Ru1 C30 68.27(16) . . ?
C32 Ru1 C31 37.59(16) . . ?
C1 O1 Ru1 123.0(3) . . ?
C10 O2 Ru1 127.5(2) . . ?
C10 N1 C11 125.0(4) . . ?
C22 N2 Ru1 121.3(3) . . ?
C26 N2 Ru1 121.5(3) . . ?
C26 N2 C22 117.2(4) . . ?
O1 C1 C2 130.4(4) . . ?
O1 C1 C9 121.1(4) . . ?
C2 C1 C9 108.4(3) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 C10 125.5(4) . . ?
C10 C2 C3 126.0(4) . . ?
O3 C3 C2 127.8(4) . . ?
O3 C3 C4 125.4(4) . . ?
C2 C3 C4 106.8(3) . . ?
C5 C4 C3 130.9(4) . . ?
C5 C4 C9 121.0(4) . . ?
C9 C4 C3 108.0(3) . . ?
C4 C5 C6 118.1(4) . . ?
C7 C6 C5 121.0(4) . . ?
C6 C7 C8 120.7(4) . . ?
C9 C8 C7 117.5(4) . . ?
C4 C9 C1 108.3(3) . . ?
C8 C9 C1 129.8(4) . . ?
C8 C9 C4 121.8(4) . . ?
O2 C10 N1 119.4(4) . . ?
O2 C10 C2 123.3(4) . . ?
N1 C10 C2 117.4(4) . . ?
N1 C11 C12 111.9(3) . . ?
C13 C12 C11 121.5(4) . . ?
C21 C12 C11 119.1(4) . . ?
C21 C12 C13 119.4(4) . . ?
C12 C13 C14 122.1(4) . . ?
C12 C13 C18 119.1(4) . . ?
C18 C13 C14 118.8(4) . . ?
C15 C14 C13 119.2(5) . . ?
C14 C15 C16 121.3(6) . . ?
C17 C16 C15 120.4(5) . . ?
C16 C17 C18 121.2(5) . . ?
C13 C18 C17 119.0(5) . . ?
C19 C18 C13 118.7(4) . . ?
C19 C18 C17 122.2(5) . . ?
C20 C19 C18 121.7(5) . . ?
C19 C20 C21 119.7(5) . . ?
C12 C21 C20 121.4(4) . . ?
N2 C22 C23 121.9(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C24 C25 117.8(4) . . ?
C26 C25 C24 119.9(4) . . ?
N2 C26 C25 122.7(4) . . ?
C28 C27 Ru1 69.2(2) . . ?
C28 C27 C33 121.1(4) . . ?
C32 C27 Ru1 69.7(2) . . ?
C32 C27 C28 116.4(4) . . ?
C32 C27 C33 122.5(4) . . ?
C33 C27 Ru1 132.1(3) . . ?
C27 C28 Ru1 72.8(2) . . ?
C29 C28 Ru1 71.4(2) . . ?
C29 C28 C27 122.3(4) . . ?
C28 C29 Ru1 70.4(2) . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 Ru1 72.3(2) . . ?
C29 C30 Ru1 69.7(2) . . ?
C29 C30 C36 121.0(4) . . ?
C31 C30 Ru1 70.6(2) . . ?
C31 C30 C29 118.0(4) . . ?
C31 C30 C36 120.7(4) . . ?
C36 C30 Ru1 125.9(3) . . ?
C30 C31 Ru1 71.7(2) . . ?
C32 C31 Ru1 70.3(2) . . ?
C32 C31 C30 120.7(4) . . ?
C27 C32 Ru1 72.6(2) . . ?
C31 C32 Ru1 72.1(2) . . ?
C31 C32 C27 122.5(4) . . ?
C27 C33 C34 113.9(4) . . ?
C27 C33 C35 108.4(4) . . ?
C35 C33 C34 110.5(4) . . ?
F1 P1 F2 87.09(19) . . ?
F1 P1 F4 177.8(2) . . ?
F1 P1 F6 91.28(18) . . ?
F2 P1 F4 90.8(2) . . ?
F2 P1 F6 87.87(18) . . ?
F3 P1 F1 89.9(2) . . ?
F3 P1 F2 90.8(2) . . ?
F3 P1 F4 90.6(2) . . ?
F3 P1 F6 178.2(2) . . ?
F5 P1 F1 93.1(2) . . ?
F5 P1 F2 179.3(2) . . ?
F5 P1 F3 89.8(2) . . ?
F5 P1 F4 89.0(2) . . ?
F5 P1 F6 91.49(18) . . ?
F6 P1 F4 88.15(18) . . ?


