# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cf3tio
_database_code_depnum_ccdc_archive 'CCDC 2270327'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
N-(2,6-bis(3,5-bis(trifluoromethyl)phenyl)phenyl)-4,6-di-tert-butyl-2-imino-1,2-benzoquinone
_chemical_name_common            CF3Tio
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H29 F12 N O'
_chemical_formula_sum            'C36 H29 F12 N O'
_chemical_formula_weight         719.60

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.2437(13)
_cell_length_b                   9.7698(6)
_cell_length_c                   33.781(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6681.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9685
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.20

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.132
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_special_details           
; 
 ? 
;

_exptl_crystal_recrystallization_method 
'Crystals deposited on standing of a supersaturated solutionof the compound in methanol at room temperature.'


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            146007
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.570
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8290
_reflns_number_gt                7145
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 The compound is the (Z) isomer of the imine, but a small peak was
observed in difference Fourier maps roughly in the position where
the oxygen atom would appear in the (E) isomer.  This oxygen was 
refined as O1, constraining its thermal parameters to be the same as
the major isomer O atom, and its occupancy refined to 9.1(3)%; thus 
the crystal contains the (Z) and (E) isomers in a 10:1 ratio.  No
other peaks due to the minor isomer were apparent in the difference
Fourier map.
 One CF3 group (the one containing C471) showed slight rotational 
disorder, so a minor component (F474-F476) was included in the model.  
It was refined by constraining the thermal parameters of the F atoms
to be equal to those of the opposing F atoms in the major component 
and restraining the C-F distances to 1.33 A.  The occupancy was allowed
to vary and the minor component refined to 8.0(3)% occupancy.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+5.9855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8290
_refine_ls_number_parameters     581
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_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
O O 0.48495(7) 0.36672(12) 0.17201(4) 0.0277(3) Uani 0.909(3) 1 d . . P . .
O1 O 0.4195(7) 0.1567(12) 0.0563(4) 0.0277(3) Uani 0.091(3) 1 d . . P A 2
N N 0.44923(6) 0.12641(12) 0.13022(4) 0.0172(2) Uani 1 1 d . . . . .
C11 C 0.46750(8) 0.37541(15) 0.13759(4) 0.0211(3) Uani 1 1 d . . . . .
C12 C 0.44063(7) 0.24818(15) 0.11722(4) 0.0184(3) Uani 1 1 d . . . . .
C13 C 0.40301(8) 0.26493(16) 0.08066(5) 0.0224(3) Uani 1 1 d . . . . .
C14 C 0.39997(7) 0.38766(15) 0.06246(4) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.43505(7) 0.50345(15) 0.07959(4) 0.0193(3) Uani 1 1 d . . . . .
C16 C 0.46785(7) 0.50280(14) 0.11471(4) 0.0187(3) Uani 1 1 d . . . . .
C17 C 0.49980(9) 0.63068(15) 0.13256(5) 0.0253(3) Uani 1 1 d . . . . .
C18 C 0.36129(7) 0.41048(16) 0.02415(4) 0.0208(3) Uani 1 1 d . . . . .
C21 C 0.48790(7) 0.09153(14) 0.16352(4) 0.0164(3) Uani 1 1 d . . . . .
C22 C 0.45616(7) 0.04914(14) 0.19842(4) 0.0173(3) Uani 1 1 d . . . . .
C23 C 0.49380(7) 0.00196(16) 0.23009(4) 0.0203(3) Uani 1 1 d . . . . .
C24 C 0.56202(8) -0.00677(16) 0.22721(5) 0.0224(3) Uani 1 1 d . . . . .
C25 C 0.59303(7) 0.03608(15) 0.19284(5) 0.0210(3) Uani 1 1 d . . . . .
C26 C 0.55712(7) 0.08646(14) 0.16081(4) 0.0180(3) Uani 1 1 d . . . . .
C31 C 0.38320(7) 0.06132(14) 0.20235(4) 0.0177(3) Uani 1 1 d . . . . .
C32 C 0.35637(7) 0.13553(15) 0.23359(4) 0.0196(3) Uani 1 1 d . . . . .
C33 C 0.28822(7) 0.14962(16) 0.23717(4) 0.0212(3) Uani 1 1 d . . . . .
C34 C 0.24598(8) 0.08880(17) 0.21023(5) 0.0242(3) Uani 1 1 d . . . . .
C35 C 0.27302(8) 0.01321(16) 0.17946(5) 0.0229(3) Uani 1 1 d . . . . .
C36 C 0.34060(7) -0.00001(15) 0.17504(5) 0.0205(3) Uani 1 1 d . . . . .
C37 C 0.26137(8) 0.23132(18) 0.27093(5) 0.0269(3) Uani 1 1 d . . . . .
C38 C 0.22713(8) -0.04936(19) 0.14970(5) 0.0308(4) Uani 1 1 d . . . . .
C41 C 0.59321(7) 0.13874(14) 0.12544(4) 0.0184(3) Uani 1 1 d . . . . .
C42 C 0.64556(7) 0.22986(15) 0.13106(5) 0.0203(3) Uani 1 1 d . . . . .
C43 C 0.68155(7) 0.27774(15) 0.09894(5) 0.0206(3) Uani 1 1 d . . . . .
C44 C 0.66607(7) 0.23664(15) 0.06075(5) 0.0204(3) Uani 1 1 d . . . . .
C45 C 0.61393(7) 0.14700(15) 0.05515(4) 0.0196(3) Uani 1 1 d . . . . .
C46 C 0.57726(7) 0.09860(15) 0.08703(5) 0.0194(3) Uani 1 1 d . . . . .
C47 C 0.73855(8) 0.37349(19) 0.10488(5) 0.0293(4) Uani 1 1 d D . . . .
C48 C 0.59574(8) 0.10456(17) 0.01393(5) 0.0272(3) Uani 1 1 d . . . . .
C171 C 0.57169(11) 0.6001(3) 0.14371(8) 0.0481(5) Uani 1 1 d . . . . .
C172 C 0.49973(16) 0.7504(2) 0.10345(6) 0.0513(6) Uani 1 1 d . . . . .
C173 C 0.46055(13) 0.6747(2) 0.16941(6) 0.0398(5) Uani 1 1 d . . . . .
C181 C 0.41034(9) 0.4473(2) -0.00904(5) 0.0358(4) Uani 1 1 d . . . . .
C182 C 0.32270(11) 0.2840(2) 0.01148(7) 0.0409(5) Uani 1 1 d . . . . .
C183 C 0.31255(9) 0.5292(2) 0.02959(5) 0.0304(4) Uani 1 1 d . . . . .
F371 F 0.26615(6) 0.16451(14) 0.30518(3) 0.0475(3) Uani 1 1 d . . . . .
F372 F 0.29272(6) 0.35036(12) 0.27510(4) 0.0482(3) Uani 1 1 d . . . . .
F373 F 0.19759(5) 0.26274(13) 0.26660(3) 0.0404(3) Uani 1 1 d . . . . .
F381 F 0.25622(7) -0.13787(16) 0.12581(5) 0.0675(5) Uani 1 1 d . . . . .
F382 F 0.17634(6) -0.11320(15) 0.16673(4) 0.0561(4) Uani 1 1 d . . . . .
F383 F 0.19997(7) 0.04534(14) 0.12657(4) 0.0527(3) Uani 1 1 d . . . . .
F471 F 0.79606(6) 0.30847(19) 0.10260(8) 0.0701(7) Uani 0.920(3) 1 d . . P B 1
F472 F 0.74015(11) 0.4716(2) 0.07822(5) 0.0710(7) Uani 0.920(3) 1 d . . P B 1
F473 F 0.73857(8) 0.4332(2) 0.14002(4) 0.0497(4) Uani 0.920(3) 1 d . . P B 1
F474 F 0.7185(8) 0.5014(16) 0.0988(9) 0.0701(7) Uani 0.080(3) 1 d D . P B 2
F475 F 0.7673(14) 0.373(3) 0.1372(6) 0.0710(7) Uani 0.080(3) 1 d D . P B 2
F476 F 0.7854(9) 0.360(2) 0.0792(5) 0.0497(4) Uani 0.080(3) 1 d D . P B 2
F481 F 0.64827(6) 0.09825(15) -0.00993(3) 0.0502(3) Uani 1 1 d . . . . .
F482 F 0.55338(6) 0.19219(12) -0.00300(3) 0.0439(3) Uani 1 1 d . . . . .
F483 F 0.56691(6) -0.01793(11) 0.01265(3) 0.0371(3) Uani 1 1 d . . . . .
H13 H 0.3777(10) 0.183(2) 0.0723(6) 0.024(5) Uiso 1 1 d . . . C 1
H15 H 0.4325(10) 0.590(2) 0.0652(6) 0.029(5) Uiso 1 1 d . . . . .
H23 H 0.4723(9) -0.0289(19) 0.2530(6) 0.025(5) Uiso 1 1 d . . . . .
H24 H 0.5878(9) -0.043(2) 0.2501(6) 0.027(5) Uiso 1 1 d . . . . .
H25 H 0.6401(10) 0.032(2) 0.1906(6) 0.026(5) Uiso 1 1 d . . . . .
H32 H 0.3841(9) 0.1800(18) 0.2523(5) 0.021(4) Uiso 1 1 d . . . . .
H34 H 0.1996(10) 0.102(2) 0.2134(6) 0.030(5) Uiso 1 1 d . . . . .
H36 H 0.3581(9) -0.0507(19) 0.1530(6) 0.024(5) Uiso 1 1 d . . . . .
H42 H 0.6565(9) 0.2624(19) 0.1565(6) 0.023(5) Uiso 1 1 d . . . . .
H44 H 0.6909(9) 0.2682(19) 0.0394(6) 0.023(5) Uiso 1 1 d . . . . .
H46 H 0.5414(9) 0.036(2) 0.0828(5) 0.024(5) Uiso 1 1 d . . . . .
H17A H 0.5897(15) 0.687(3) 0.1553(9) 0.077(9) Uiso 1 1 d . . . . .
H17B H 0.6009(14) 0.574(3) 0.1176(9) 0.069(8) Uiso 1 1 d . . . . .
H17C H 0.5686(15) 0.531(3) 0.1682(9) 0.083(10) Uiso 1 1 d . . . . .
H17D H 0.4479(15) 0.782(3) 0.0976(8) 0.068(8) Uiso 1 1 d . . . . .
H17E H 0.5233(13) 0.830(3) 0.1171(8) 0.063(8) Uiso 1 1 d . . . . .
H17F H 0.5267(13) 0.724(3) 0.0795(8) 0.059(7) Uiso 1 1 d . . . . .
H17G H 0.4598(12) 0.597(3) 0.1908(7) 0.051(7) Uiso 1 1 d . . . . .
H17H H 0.4832(12) 0.761(3) 0.1804(7) 0.054(7) Uiso 1 1 d . . . . .
H17I H 0.4167(13) 0.703(3) 0.1581(8) 0.058(7) Uiso 1 1 d . . . . .
H18A H 0.4438(12) 0.368(3) -0.0130(7) 0.051(7) Uiso 1 1 d . . . . .
H18B H 0.3861(11) 0.460(2) -0.0351(7) 0.044(6) Uiso 1 1 d . . . . .
H18C H 0.4386(14) 0.541(3) -0.0016(8) 0.063(8) Uiso 1 1 d . . . . .
H18D H 0.2972(12) 0.307(3) -0.0143(7) 0.053(7) Uiso 1 1 d . . . . .
H18E H 0.3562(13) 0.200(3) 0.0061(8) 0.059(7) Uiso 1 1 d . . . . .
H18F H 0.2924(9) 0.2821(18) 0.0342(5) 0.015(4) Uiso 1 1 d . . . . .
H18G H 0.2784(11) 0.505(2) 0.0523(7) 0.044(6) Uiso 1 1 d . . . . .
H18H H 0.3332(11) 0.618(2) 0.0352(7) 0.040(6) Uiso 1 1 d . . . . .
H18I H 0.2873(10) 0.540(2) 0.0041(6) 0.036(5) 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
O C11 1.2182(19) . ?
O1 C13 1.381(13) . ?
N C12 1.2800(18) . ?
N C21 1.4124(18) . ?
C11 C16 1.465(2) . ?
C11 C12 1.521(2) . ?
C12 C13 1.460(2) . ?
C13 C14 1.349(2) . ?
C13 H13 0.996(19) . ?
C14 C15 1.456(2) . ?
C14 C18 1.5289(19) . ?
C15 C16 1.360(2) . ?
C15 H15 0.98(2) . ?
C16 C17 1.531(2) . ?
C17 C172 1.528(3) . ?
C17 C171 1.533(3) . ?
C17 C173 1.538(3) . ?
C18 C182 1.523(2) . ?
C18 C183 1.534(2) . ?
C18 C181 1.540(2) . ?
C21 C26 1.4050(19) . ?
C21 C22 1.405(2) . ?
C22 C23 1.392(2) . ?
C22 C31 1.4876(19) . ?
C23 C24 1.387(2) . ?
C23 H23 0.94(2) . ?
C24 C25 1.384(2) . ?
C24 H24 1.00(2) . ?
C25 C26 1.393(2) . ?
C25 H25 0.96(2) . ?
C26 C41 1.491(2) . ?
C31 C32 1.391(2) . ?
C31 C36 1.398(2) . ?
C32 C33 1.392(2) . ?
C32 H32 0.950(19) . ?
C33 C34 1.383(2) . ?
C33 C37 1.494(2) . ?
C34 C35 1.388(2) . ?
C34 H34 0.95(2) . ?
C35 C36 1.382(2) . ?
C35 C38 1.499(2) . ?
C36 H36 0.961(19) . ?
C37 F371 1.332(2) . ?
C37 F372 1.332(2) . ?
C37 F373 1.3353(19) . ?
C38 F381 1.321(2) . ?
C38 F383 1.330(2) . ?
C38 F382 1.333(2) . ?
C41 C46 1.393(2) . ?
C41 C42 1.397(2) . ?
C42 C43 1.388(2) . ?
C42 H42 0.943(19) . ?
C43 C44 1.387(2) . ?
C43 C47 1.499(2) . ?
C44 C45 1.384(2) . ?
C44 H44 0.931(19) . ?
C45 C46 1.391(2) . ?
C45 C48 1.499(2) . ?
C46 H46 0.962(19) . ?
C47 F475 1.237(14) . ?
C47 F476 1.291(13) . ?
C47 F472 1.316(2) . ?
C47 F473 1.323(2) . ?
C47 F471 1.328(2) . ?
C47 F474 1.330(16) . ?
C48 F483 1.3322(19) . ?
C48 F481 1.3358(19) . ?
C48 F482 1.340(2) . ?
C171 H17A 1.01(3) . ?
C171 H17B 1.09(3) . ?
C171 H17C 1.07(3) . ?
C172 H17D 1.11(3) . ?
C172 H17E 1.02(3) . ?
C172 H17F 1.01(3) . ?
C173 H17G 1.05(3) . ?
C173 H17H 1.03(3) . ?
C173 H17I 1.00(3) . ?
C181 H18A 1.03(3) . ?
C181 H18B 1.02(2) . ?
C181 H18C 1.11(3) . ?
C182 H18D 1.04(3) . ?
C182 H18E 1.08(3) . ?
C182 H18F 0.983(18) . ?
C183 H18G 1.06(2) . ?
C183 H18H 0.98(2) . ?
C183 H18I 1.01(2) . ?

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
C12 N C21 124.96(12) . . ?
O C11 C16 124.14(14) . . ?
O C11 C12 118.59(13) . . ?
C16 C11 C12 117.21(12) . . ?
N C12 C13 117.73(13) . . ?
N C12 C11 123.74(13) . . ?
C13 C12 C11 118.53(13) . . ?
C14 C13 O1 114.9(5) . . ?
C14 C13 C12 120.59(14) . . ?
O1 C13 C12 106.9(5) . . ?
C14 C13 H13 124.4(11) . . ?
C12 C13 H13 114.8(11) . . ?
C13 C14 C15 119.17(13) . . ?
C13 C14 C18 122.60(13) . . ?
C15 C14 C18 118.23(12) . . ?
C16 C15 C14 125.56(13) . . ?
C16 C15 H15 117.6(12) . . ?
C14 C15 H15 116.8(12) . . ?
C15 C16 C11 117.51(13) . . ?
C15 C16 C17 123.11(13) . . ?
C11 C16 C17 119.19(13) . . ?
C172 C17 C16 111.78(14) . . ?
C172 C17 C171 107.95(18) . . ?
C16 C17 C171 109.81(14) . . ?
C172 C17 C173 107.82(16) . . ?
C16 C17 C173 109.20(14) . . ?
C171 C17 C173 110.25(17) . . ?
C182 C18 C14 112.47(13) . . ?
C182 C18 C183 108.49(15) . . ?
C14 C18 C183 109.78(13) . . ?
C182 C18 C181 108.39(16) . . ?
C14 C18 C181 108.67(12) . . ?
C183 C18 C181 108.99(14) . . ?
C26 C21 C22 120.02(13) . . ?
C26 C21 N 120.63(13) . . ?
C22 C21 N 119.07(12) . . ?
C23 C22 C21 119.48(13) . . ?
C23 C22 C31 120.10(13) . . ?
C21 C22 C31 120.35(13) . . ?
C24 C23 C22 120.76(14) . . ?
C24 C23 H23 120.1(12) . . ?
C22 C23 H23 119.1(12) . . ?
C25 C24 C23 119.45(14) . . ?
C25 C24 H24 121.3(11) . . ?
C23 C24 H24 119.2(11) . . ?
C24 C25 C26 121.43(14) . . ?
C24 C25 H25 120.3(11) . . ?
C26 C25 H25 118.3(11) . . ?
C25 C26 C21 118.83(13) . . ?
C25 C26 C41 119.19(13) . . ?
C21 C26 C41 121.93(13) . . ?
C32 C31 C36 118.89(13) . . ?
C32 C31 C22 119.81(13) . . ?
C36 C31 C22 121.30(13) . . ?
C31 C32 C33 120.32(14) . . ?
C31 C32 H32 120.9(11) . . ?
C33 C32 H32 118.8(11) . . ?
C34 C33 C32 120.88(14) . . ?
C34 C33 C37 120.45(14) . . ?
C32 C33 C37 118.67(14) . . ?
C33 C34 C35 118.53(14) . . ?
C33 C34 H34 118.6(12) . . ?
C35 C34 H34 122.9(12) . . ?
C36 C35 C34 121.39(14) . . ?
C36 C35 C38 120.20(15) . . ?
C34 C35 C38 118.35(14) . . ?
C35 C36 C31 119.97(14) . . ?
C35 C36 H36 119.7(11) . . ?
C31 C36 H36 120.3(11) . . ?
F371 C37 F372 107.55(15) . . ?
F371 C37 F373 106.15(13) . . ?
F372 C37 F373 105.75(14) . . ?
F371 C37 C33 112.01(14) . . ?
F372 C37 C33 111.94(13) . . ?
F373 C37 C33 113.01(14) . . ?
F381 C38 F383 106.31(16) . . ?
F381 C38 F382 107.53(16) . . ?
F383 C38 F382 105.08(15) . . ?
F381 C38 C35 113.58(14) . . ?
F383 C38 C35 111.49(15) . . ?
F382 C38 C35 112.29(15) . . ?
C46 C41 C42 118.81(13) . . ?
C46 C41 C26 122.43(13) . . ?
C42 C41 C26 118.76(13) . . ?
C43 C42 C41 120.44(14) . . ?
C43 C42 H42 118.4(11) . . ?
C41 C42 H42 121.2(11) . . ?
C44 C43 C42 120.72(14) . . ?
C44 C43 C47 118.63(14) . . ?
C42 C43 C47 120.64(14) . . ?
C45 C44 C43 118.84(14) . . ?
C45 C44 H44 121.1(12) . . ?
C43 C44 H44 120.1(12) . . ?
C44 C45 C46 121.09(14) . . ?
C44 C45 C48 119.28(14) . . ?
C46 C45 C48 119.61(13) . . ?
C45 C46 C41 120.09(13) . . ?
C45 C46 H46 120.3(11) . . ?
C41 C46 H46 119.6(11) . . ?
F475 C47 F476 104.3(16) . . ?
F472 C47 F473 107.03(17) . . ?
F472 C47 F471 106.70(18) . . ?
F473 C47 F471 105.23(16) . . ?
F475 C47 F474 106.4(16) . . ?
F476 C47 F474 102.5(13) . . ?
F475 C47 C43 118.6(8) . . ?
F476 C47 C43 114.2(7) . . ?
F472 C47 C43 112.45(14) . . ?
F473 C47 C43 113.30(14) . . ?
F471 C47 C43 111.62(15) . . ?
F474 C47 C43 109.3(7) . . ?
F483 C48 F481 106.73(14) . . ?
F483 C48 F482 106.24(14) . . ?
F481 C48 F482 106.35(15) . . ?
F483 C48 C45 112.71(14) . . ?
F481 C48 C45 112.20(14) . . ?
F482 C48 C45 112.15(14) . . ?
C17 C171 H17A 105.9(17) . . ?
C17 C171 H17B 111.2(15) . . ?
H17A C171 H17B 108(2) . . ?
C17 C171 H17C 104.9(17) . . ?
H17A C171 H17C 105(2) . . ?
H17B C171 H17C 121(2) . . ?
C17 C172 H17D 109.1(15) . . ?
C17 C172 H17E 106.9(15) . . ?
H17D C172 H17E 108(2) . . ?
C17 C172 H17F 108.6(15) . . ?
H17D C172 H17F 116(2) . . ?
H17E C172 H17F 108(2) . . ?
C17 C173 H17G 111.2(13) . . ?
C17 C173 H17H 106.9(14) . . ?
H17G C173 H17H 110.7(19) . . ?
C17 C173 H17I 102.9(15) . . ?
H17G C173 H17I 116(2) . . ?
H17H C173 H17I 108(2) . . ?
C18 C181 H18A 110.1(14) . . ?
C18 C181 H18B 110.3(13) . . ?
H18A C181 H18B 107.2(18) . . ?
C18 C181 H18C 111.2(14) . . ?
H18A C181 H18C 107.7(19) . . ?
H18B C181 H18C 110.2(19) . . ?
C18 C182 H18D 108.2(14) . . ?
C18 C182 H18E 110.0(14) . . ?
H18D C182 H18E 109.7(19) . . ?
C18 C182 H18F 96.6(10) . . ?
H18D C182 H18F 110.5(17) . . ?
H18E C182 H18F 120.6(17) . . ?
C18 C183 H18G 109.7(13) . . ?
C18 C183 H18H 114.7(13) . . ?
H18G C183 H18H 109.5(18) . . ?
C18 C183 H18I 107.6(12) . . ?
H18G C183 H18I 108.1(17) . . ?
H18H C183 H18I 107.0(18) . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_ospph3
_database_code_depnum_ccdc_archive 'CCDC 2270330'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_ospph3              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: There is disorder present in one of the tert-butyl groups of the
molecule.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
Bis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-benzoiminoxolene)-
(triphenylphosphine)osmium dichloromethane solvate
;
_chemical_name_common            '(Diso)2OsPPh3 . 2 CH2Cl2'
_c_chemical_melting_point        ?
_chemical_formula_moiety         'C70 H89 N2 O2 Os P, 2 (C H2 Cl2)'
_chemical_formula_sum            'C72 H93 Cl4 N2 O2 Os P'
_chemical_formula_weight         1381.45

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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'

_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                   11.6271(13)
_cell_length_b                   15.7458(18)
_cell_length_c                   20.984(2)
_cell_angle_alpha                101.7330(16)
_cell_angle_beta                 101.0916(16)
_cell_angle_gamma                107.4927(16)
_cell_volume                     3452.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      4.726
_cell_measurement_theta_max      56.516

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.069
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_special_details           
;
 ?
;

_exptl_crystal_recrystallization_method 
;
Crystals were formed by liquid diffusion of acetonitrile into
a solution of the compound dissolved in dichloromethane.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            53324
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.412
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17058
_reflns_number_gt                15759
_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       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2012/2 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
 The tert-butyl group on C18 was disordered in two different 
orientations. The carbons opposite to each other were
constrained to have identical thermal parameters using EADP. 
The major orientation refined to 72% occupancy.
 One lattice CH2Cl2 and was refined at full occupancy, while
another channel near the inversion center was too disordered
to model.  The diffuse electron density in this channel was
treated with the program SQUEEZE. The volume of solvent in the 
asymmetric unit was 212 A^3 and the electron count was
46, corresponding to one molecule of CH2Cl2 per asymmetric unit.
 Hydrogens on the disordered tert-butyl group and those on the 
lattice solvent were placed in calculated positions.  All others
were found on difference maps and refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+3.1684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17058
_refine_ls_number_parameters     1042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_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
Os Os 0.98870(2) 0.77473(2) 0.74907(2) 0.01026(3) Uani 1 1 d . . . . .
P P 0.83960(5) 0.83745(4) 0.76624(3) 0.01308(10) Uani 1 1 d . . . . .
O1 O 0.83065(14) 0.65662(10) 0.69591(7) 0.0146(3) Uani 1 1 d . . . . .
O2 O 1.16109(13) 0.86688(10) 0.80033(7) 0.0137(3) Uani 1 1 d . . . . .
N1 N 1.00008(16) 0.69052(12) 0.80339(9) 0.0122(3) Uani 1 1 d . . . . .
N2 N 1.04144(16) 0.82911(12) 0.67719(9) 0.0121(3) Uani 1 1 d . . . . .
C11 C 0.8116(2) 0.58869(15) 0.72553(11) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.90498(19) 0.60351(15) 0.78477(11) 0.0143(4) Uani 1 1 d . . . . .
C13 C 0.8980(2) 0.53764(16) 0.82109(12) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.7949(2) 0.45675(17) 0.80034(13) 0.0243(5) Uani 1 1 d . . . . .
C15 C 0.7022(2) 0.44274(17) 0.74166(13) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.7055(2) 0.50508(15) 0.70298(11) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.5956(2) 0.48460(17) 0.64113(12) 0.0222(5) Uani 1 1 d . . . . .
C171 C 0.5015(3) 0.3849(2) 0.62239(15) 0.0323(6) Uani 1 1 d . . . . .
C172 C 0.6425(2) 0.49691(19) 0.57884(13) 0.0264(5) Uani 1 1 d . . . . .
C173 C 0.5236(2) 0.54951(19) 0.65762(14) 0.0277(5) Uani 1 1 d . . . . .
C18 C 0.7796(3) 0.3878(2) 0.84326(16) 0.0390(7) Uani 1 1 d . . . . .
C181 C 0.7453(8) 0.4238(4) 0.9024(3) 0.077(2) Uani 0.720(5) 1 d . . P A 1
H18A H 0.7293 0.3773 0.9276 0.116 Uiso 0.720(5) 1 calc R U P A 1
H18B H 0.6695 0.4382 0.8889 0.116 Uiso 0.720(5) 1 calc R U P A 1
H18C H 0.8137 0.4803 0.9312 0.116 Uiso 0.720(5) 1 calc R U P A 1
C182 C 0.9084(5) 0.3708(4) 0.8625(3) 0.0572(14) Uani 0.720(5) 1 d . . P A 1
H18D H 0.9315 0.3497 0.8211 0.086 Uiso 0.720(5) 1 calc R U P A 1
H18E H 0.8990 0.3234 0.8869 0.086 Uiso 0.720(5) 1 calc R U P A 1
H18F H 0.9742 0.4287 0.8912 0.086 Uiso 0.720(5) 1 calc R U P A 1
C183 C 0.6880(5) 0.2897(3) 0.8015(3) 0.0453(12) Uani 0.720(5) 1 d . . P A 1
H18G H 0.7056 0.2737 0.7577 0.068 Uiso 0.720(5) 1 calc R U P A 1
H18H H 0.6017 0.2887 0.7943 0.068 Uiso 0.720(5) 1 calc R U P A 1
H18I H 0.6986 0.2447 0.8261 0.068 Uiso 0.720(5) 1 calc R U P A 1
C184 C 0.754(2) 0.3014(11) 0.8092(9) 0.077(2) Uani 0.280(5) 1 d . . P A 2
H18P H 0.7121 0.2596 0.8333 0.116 Uiso 0.280(5) 1 calc R U P A 2
H18Q H 0.8316 0.2917 0.8048 0.116 Uiso 0.280(5) 1 calc R U P A 2
H18R H 0.6983 0.2885 0.7641 0.116 Uiso 0.280(5) 1 calc R U P A 2
C185 C 0.6481(13) 0.3893(10) 0.8705(8) 0.0572(14) Uani 0.280(5) 1 d . . P A 2
H18M H 0.6658 0.4506 0.9010 0.086 Uiso 0.280(5) 1 calc R U P A 2
H18N H 0.6269 0.3420 0.8945 0.086 Uiso 0.280(5) 1 calc R U P A 2
H18O H 0.5776 0.3763 0.8314 0.086 Uiso 0.280(5) 1 calc R U P A 2
C186 C 0.8778(11) 0.4210(8) 0.9115(7) 0.0453(12) Uani 0.280(5) 1 d . . P A 2
H18J H 0.8754 0.4790 0.9382 0.068 Uiso 0.280(5) 1 calc R U P A 2
H18K H 0.9611 0.4316 0.9042 0.068 Uiso 0.280(5) 1 calc R U P A 2
H18L H 0.8597 0.3738 0.9358 0.068 Uiso 0.280(5) 1 calc R U P A 2
C21 C 1.22809(18) 0.90875(14) 0.76342(10) 0.0122(4) Uani 1 1 d . . . . .
C22 C 1.16577(18) 0.88821(14) 0.69487(10) 0.0128(4) Uani 1 1 d . . . . .
C23 C 1.22853(19) 0.92344(15) 0.64962(11) 0.0147(4) Uani 1 1 d . . . . .
C24 C 1.35160(19) 0.98309(15) 0.67297(11) 0.0150(4) Uani 1 1 d . . . . .
C25 C 1.4117(2) 1.00475(15) 0.74257(11) 0.0165(4) Uani 1 1 d . . . . .
C26 C 1.35548(19) 0.96868(15) 0.78869(10) 0.0146(4) Uani 1 1 d . . . . .
C27 C 1.4273(2) 0.99026(16) 0.86312(11) 0.0179(4) Uani 1 1 d . . . . .
C271 C 1.5641(2) 1.0540(2) 0.87839(13) 0.0283(6) Uani 1 1 d . . . . .
C272 C 1.3651(3) 1.0391(2) 0.90913(13) 0.0315(6) Uani 1 1 d . . . . .
C273 C 1.4276(2) 0.90009(19) 0.87998(13) 0.0270(5) Uani 1 1 d . . . . .
C28 C 1.4199(2) 1.02809(17) 0.62562(12) 0.0209(5) Uani 1 1 d . . . . .
C281 C 1.3628(3) 0.9686(3) 0.55232(14) 0.0424(8) Uani 1 1 d . . . . .
C282 C 1.4102(3) 1.1241(2) 0.6310(2) 0.0407(8) Uani 1 1 d . . . . .
C283 C 1.5589(2) 1.0403(2) 0.64454(14) 0.0257(5) Uani 1 1 d . . . . .
C31 C 1.11003(19) 0.70152(14) 0.85550(11) 0.0139(4) Uani 1 1 d . . . . .
C32 C 1.1983(2) 0.66398(16) 0.83693(11) 0.0179(4) Uani 1 1 d . . . . .
C33 C 1.2999(2) 0.67140(17) 0.88801(13) 0.0225(5) Uani 1 1 d . . . . .
C34 C 1.3136(2) 0.71275(18) 0.95506(13) 0.0228(5) Uani 1 1 d . . . . .
C35 C 1.2257(2) 0.74875(17) 0.97215(12) 0.0200(4) Uani 1 1 d . . . . .
C36 C 1.1225(2) 0.74439(15) 0.92298(11) 0.0159(4) Uani 1 1 d . . . . .
C37 C 1.0262(2) 0.78205(16) 0.94455(11) 0.0188(4) Uani 1 1 d . . . . .
C371 C 1.0854(3) 0.88299(19) 0.98717(15) 0.0303(6) Uani 1 1 d . . . . .
C372 C 0.9522(3) 0.7218(2) 0.98189(17) 0.0330(6) Uani 1 1 d . . . . .
C38 C 1.1877(2) 0.61768(17) 0.76391(12) 0.0225(5) Uani 1 1 d . . . . .
C381 C 1.2938(3) 0.6740(2) 0.73979(14) 0.0304(6) Uani 1 1 d . . . . .
C382 C 1.1856(4) 0.5181(2) 0.75453(17) 0.0390(7) Uani 1 1 d . . . . .
C41 C 0.97795(19) 0.80213(16) 0.60591(11) 0.0157(4) Uani 1 1 d . . . . .
C42 C 0.9228(2) 0.85984(17) 0.57805(11) 0.0200(5) Uani 1 1 d . . . . .
C43 C 0.8592(2) 0.8274(2) 0.50940(13) 0.0276(5) Uani 1 1 d . . . . .
C44 C 0.8507(2) 0.7435(2) 0.46981(13) 0.0331(6) Uani 1 1 d . . . . .
C45 C 0.9084(2) 0.6895(2) 0.49725(13) 0.0292(6) Uani 1 1 d . . . . .
C46 C 0.9763(2) 0.71872(17) 0.56555(11) 0.0194(4) Uani 1 1 d . . . . .
C47 C 1.0546(2) 0.66497(17) 0.59157(12) 0.0212(5) Uani 1 1 d . . . . .
C471 C 1.1563(2) 0.6685(2) 0.55456(14) 0.0277(5) Uani 1 1 d . . . . .
C472 C 0.9776(3) 0.56514(18) 0.58587(15) 0.0278(5) Uani 1 1 d . . . . .
C48 C 0.9309(2) 0.95398(19) 0.61934(13) 0.0255(5) Uani 1 1 d . . . . .
C481 C 1.0306(3) 1.0340(2) 0.6076(3) 0.0555(11) Uani 1 1 d . . . . .
C482 C 0.8092(3) 0.9733(2) 0.6045(2) 0.0391(7) Uani 1 1 d . . . . .
C51 C 0.9029(2) 0.96413(15) 0.79206(11) 0.0174(4) Uani 1 1 d . . . . .
C52 C 1.0225(2) 1.00836(17) 0.83602(13) 0.0235(5) Uani 1 1 d . . . . .
C53 C 1.0718(3) 1.10446(18) 0.86083(15) 0.0304(6) Uani 1 1 d . . . . .
C54 C 1.0038(3) 1.15699(19) 0.84027(15) 0.0317(6) Uani 1 1 d . . . . .
C55 C 0.8845(3) 1.11329(19) 0.79627(16) 0.0337(6) Uani 1 1 d . . . . .
C56 C 0.8338(2) 1.01741(18) 0.77259(14) 0.0261(5) Uani 1 1 d . . . . .
C61 C 0.77239(19) 0.81004(16) 0.83469(11) 0.0167(4) Uani 1 1 d . . . . .
C62 C 0.7858(2) 0.87853(18) 0.89255(12) 0.0222(5) Uani 1 1 d . . . . .
C63 C 0.7274(3) 0.8545(2) 0.94133(13) 0.0289(6) Uani 1 1 d . . . . .
C64 C 0.6566(2) 0.7638(2) 0.93366(14) 0.0302(6) Uani 1 1 d . . . . .
C65 C 0.6437(2) 0.6951(2) 0.87662(14) 0.0267(5) Uani 1 1 d . . . . .
C66 C 0.7008(2) 0.71816(17) 0.82704(12) 0.0209(5) Uani 1 1 d . . . . .
C71 C 0.69832(19) 0.80281(15) 0.69683(11) 0.0155(4) Uani 1 1 d . . . . .
C72 C 0.5918(2) 0.82038(16) 0.70842(12) 0.0193(4) Uani 1 1 d . . . . .
C73 C 0.4871(2) 0.79742(18) 0.65466(13) 0.0230(5) Uani 1 1 d . . . . .
C74 C 0.4866(2) 0.75590(18) 0.58958(13) 0.0250(5) Uani 1 1 d . . . . .
C75 C 0.5905(2) 0.73612(18) 0.57812(12) 0.0225(5) Uani 1 1 d . . . . .
C76 C 0.6961(2) 0.75926(16) 0.63186(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 1.1126(4) 0.6653(3) 0.3510(2) 0.0649(11) Uani 1 1 d . . . . .
H1A H 1.1244 0.6197 0.3151 0.078 Uiso 1 1 calc R U . . .
H1B H 1.0608 0.6308 0.3762 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 1.26327(17) 0.74060(11) 0.40791(8) 0.1025(5) Uani 1 1 d . . . . .
Cl2 Cl 1.0366(2) 0.73018(13) 0.31473(12) 0.1357(7) Uani 1 1 d . . . . .
H13 H 0.959(3) 0.5485(19) 0.8591(15) 0.022(7) Uiso 1 1 d . . . . .
H15 H 0.631(3) 0.3858(19) 0.7280(14) 0.021(7) Uiso 1 1 d . . . . .
H17A H 0.434(3) 0.376(2) 0.5809(17) 0.040(9) Uiso 1 1 d . . . . .
H17B H 0.460(3) 0.372(2) 0.6578(17) 0.036(8) Uiso 1 1 d . . . . .
H17C H 0.543(3) 0.339(2) 0.6114(16) 0.033(8) Uiso 1 1 d . . . . .
H17D H 0.568(3) 0.483(2) 0.5377(16) 0.033(8) Uiso 1 1 d . . . . .
H17E H 0.687(3) 0.456(2) 0.5683(16) 0.036(9) Uiso 1 1 d . . . . .
H17F H 0.696(3) 0.556(2) 0.5841(14) 0.020(7) Uiso 1 1 d . . . . .
H17G H 0.485(3) 0.540(2) 0.6962(16) 0.036(8) Uiso 1 1 d . . . . .
H17H H 0.574(3) 0.615(2) 0.6676(14) 0.019(7) Uiso 1 1 d . . . . .
H17I H 0.452(3) 0.535(2) 0.6171(16) 0.034(8) Uiso 1 1 d . . . . .
H23 H 1.185(2) 0.9043(18) 0.6021(13) 0.015(6) Uiso 1 1 d . . . . .
H25 H 1.493(3) 1.0439(19) 0.7577(13) 0.017(6) Uiso 1 1 d . . . . .
H27A H 1.606(3) 1.067(2) 0.9259(17) 0.033(8) Uiso 1 1 d . . . . .
H27B H 1.610(3) 1.024(2) 0.8501(17) 0.040(9) Uiso 1 1 d . . . . .
H27C H 1.567(3) 1.115(2) 0.8695(17) 0.040(9) Uiso 1 1 d . . . . .
H27D H 1.371(3) 1.102(3) 0.9002(18) 0.049(10) Uiso 1 1 d . . . . .
H27E H 1.280(3) 1.001(2) 0.9029(15) 0.031(8) Uiso 1 1 d . . . . .
H27F H 1.407(3) 1.054(2) 0.9538(17) 0.036(9) Uiso 1 1 d . . . . .
H27G H 1.343(3) 0.857(2) 0.8718(15) 0.028(8) Uiso 1 1 d . . . . .
H27H H 1.474(3) 0.916(2) 0.9267(17) 0.035(8) Uiso 1 1 d . . . . .
H27I H 1.468(3) 0.867(2) 0.8505(17) 0.041(9) Uiso 1 1 d . . . . .
H28A H 1.376(4) 0.906(3) 0.551(2) 0.063(12) Uiso 1 1 d . . . . .
H28B H 1.410(4) 0.999(3) 0.5216(19) 0.056(11) Uiso 1 1 d . . . . .
H28C H 1.280(4) 0.963(3) 0.5350(18) 0.048(10) Uiso 1 1 d . . . . .
H28D H 1.449(4) 1.168(3) 0.677(2) 0.065(13) Uiso 1 1 d . . . . .
H28E H 1.326(3) 1.122(2) 0.6206(17) 0.044(9) Uiso 1 1 d . . . . .
H28F H 1.447(4) 1.152(3) 0.602(2) 0.055(11) Uiso 1 1 d . . . . .
H28G H 1.575(3) 0.983(2) 0.6455(16) 0.035(8) Uiso 1 1 d . . . . .
H28H H 1.601(3) 1.081(2) 0.6879(15) 0.025(7) Uiso 1 1 d . . . . .
H28I H 1.597(3) 1.066(2) 0.6120(16) 0.032(8) Uiso 1 1 d . . . . .
H33 H 1.359(3) 0.648(2) 0.8767(16) 0.035(8) Uiso 1 1 d . . . . .
H34 H 1.379(3) 0.7192(19) 0.9880(14) 0.023(7) Uiso 1 1 d . . . . .
H35 H 1.236(3) 0.777(2) 1.0187(15) 0.023(7) Uiso 1 1 d . . . . .
H37 H 0.968(3) 0.7782(19) 0.9046(14) 0.022(7) Uiso 1 1 d . . . . .
H37A H 1.020(3) 0.909(2) 0.9962(16) 0.037(9) Uiso 1 1 d . . . . .
H37B H 1.145(3) 0.893(3) 1.0318(19) 0.050(10) Uiso 1 1 d . . . . .
H37C H 1.127(4) 0.922(3) 0.964(2) 0.058(11) Uiso 1 1 d . . . . .
H37D H 1.001(3) 0.721(2) 1.0184(17) 0.035(9) Uiso 1 1 d . . . . .
H37E H 0.892(3) 0.747(2) 0.9992(16) 0.034(8) Uiso 1 1 d . . . . .
H37F H 0.918(4) 0.658(3) 0.956(2) 0.056(11) Uiso 1 1 d . . . . .
H38 H 1.109(3) 0.614(2) 0.7357(14) 0.024(7) Uiso 1 1 d . . . . .
H38A H 1.291(3) 0.732(2) 0.7415(17) 0.039(9) Uiso 1 1 d . . . . .
H38B H 1.287(3) 0.641(2) 0.6922(16) 0.035(8) Uiso 1 1 d . . . . .
H38C H 1.372(3) 0.678(2) 0.7660(18) 0.043(9) Uiso 1 1 d . . . . .
H38D H 1.266(4) 0.514(3) 0.7782(19) 0.052(11) Uiso 1 1 d . . . . .
H38E H 1.179(3) 0.488(2) 0.7058(18) 0.042(9) Uiso 1 1 d . . . . .
H38F H 1.122(4) 0.484(3) 0.7683(19) 0.051(11) Uiso 1 1 d . . . . .
H43 H 0.819(3) 0.865(2) 0.4917(15) 0.027(7) Uiso 1 1 d . . . . .
H44 H 0.805(3) 0.723(2) 0.4241(17) 0.040(9) Uiso 1 1 d . . . . .
H45 H 0.905(3) 0.633(2) 0.4714(16) 0.032(8) Uiso 1 1 d . . . . .
H47 H 1.093(2) 0.6940(17) 0.6383(13) 0.011(6) Uiso 1 1 d . . . . .
H47A H 1.207(3) 0.637(2) 0.5722(15) 0.030(8) Uiso 1 1 d . . . . .
H47B H 1.119(3) 0.636(2) 0.5067(16) 0.027(7) Uiso 1 1 d . . . . .
H47C H 1.204(3) 0.731(2) 0.5588(15) 0.026(7) Uiso 1 1 d . . . . .
H47D H 1.034(3) 0.533(2) 0.6029(15) 0.031(8) Uiso 1 1 d . . . . .
H47E H 0.928(3) 0.532(2) 0.5408(18) 0.039(9) Uiso 1 1 d . . . . .
H47F H 0.919(3) 0.563(2) 0.6139(15) 0.029(8) Uiso 1 1 d . . . . .
H48 H 0.954(3) 0.955(2) 0.6678(17) 0.037(9) Uiso 1 1 d . . . . .
H48A H 0.997(6) 1.027(4) 0.561(3) 0.13(2) Uiso 1 1 d . . . . .
H48B H 1.121(5) 1.031(4) 0.631(3) 0.099(17) Uiso 1 1 d . . . . .
H48C H 1.022(4) 1.094(3) 0.634(2) 0.081(14) Uiso 1 1 d . . . . .
H48D H 0.827(4) 1.038(3) 0.637(2) 0.064(12) Uiso 1 1 d . . . . .
H48E H 0.789(4) 0.975(3) 0.559(2) 0.055(11) Uiso 1 1 d . . . . .
H48F H 0.738(4) 0.923(3) 0.614(2) 0.074(13) Uiso 1 1 d . . . . .
H52 H 1.069(3) 0.975(2) 0.8478(17) 0.041(9) Uiso 1 1 d . . . . .
H53 H 1.152(3) 1.133(3) 0.8884(18) 0.049(10) Uiso 1 1 d . . . . .
H54 H 1.048(3) 1.216(2) 0.8511(17) 0.036(9) Uiso 1 1 d . . . . .
H55 H 0.838(3) 1.150(2) 0.7787(16) 0.034(8) Uiso 1 1 d . . . . .
H56 H 0.751(3) 0.988(2) 0.7420(16) 0.035(8) Uiso 1 1 d . . . . .
H62 H 0.831(3) 0.942(2) 0.8981(15) 0.027(8) Uiso 1 1 d . . . . .
H63 H 0.733(3) 0.900(2) 0.9780(16) 0.035(8) Uiso 1 1 d . . . . .
H64 H 0.620(3) 0.748(2) 0.9671(17) 0.041(9) Uiso 1 1 d . . . . .
H65 H 0.604(3) 0.637(2) 0.8706(14) 0.021(7) Uiso 1 1 d . . . . .
H66 H 0.692(3) 0.671(2) 0.7889(14) 0.022(7) Uiso 1 1 d . . . . .
H72 H 0.589(3) 0.847(2) 0.7522(16) 0.029(8) Uiso 1 1 d . . . . .
H73 H 0.416(3) 0.812(2) 0.6621(15) 0.027(7) Uiso 1 1 d . . . . .
H74 H 0.416(3) 0.741(2) 0.5537(16) 0.030(8) Uiso 1 1 d . . . . .
H75 H 0.593(3) 0.7101(19) 0.5346(15) 0.022(7) Uiso 1 1 d . . . . .
H76 H 0.767(3) 0.7411(19) 0.6250(14) 0.024(7) 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
Os N1 1.9331(17) . ?
Os N2 1.9874(17) . ?
Os O2 2.0167(15) . ?
Os O1 2.0960(15) . ?
Os P 2.2881(6) . ?
P C71 1.826(2) . ?
P C51 1.827(2) . ?
P C61 1.828(2) . ?
O1 C11 1.327(3) . ?
O2 C21 1.331(2) . ?
N1 C12 1.399(3) . ?
N1 C31 1.453(3) . ?
N2 C22 1.392(3) . ?
N2 C41 1.446(3) . ?
C11 C12 1.410(3) . ?
C11 C16 1.423(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.91(3) . ?
C14 C15 1.401(3) . ?
C14 C18 1.538(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.96(3) . ?
C16 C17 1.538(3) . ?
C17 C173 1.532(4) . ?
C17 C172 1.535(4) . ?
C17 C171 1.538(3) . ?
C171 H17A 1.00(3) . ?
C171 H17B 0.98(3) . ?
C171 H17C 1.00(3) . ?
C172 H17D 1.03(3) . ?
C172 H17E 0.96(3) . ?
C172 H17F 0.93(3) . ?
C173 H17G 1.02(3) . ?
C173 H17H 0.97(3) . ?
C173 H17I 1.00(3) . ?
C18 C184 1.314(17) . ?
C18 C181 1.436(6) . ?
C18 C186 1.528(12) . ?
C18 C183 1.545(5) . ?
C18 C182 1.591(6) . ?
C18 C185 1.737(16) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18P 0.9800 . ?
C184 H18Q 0.9800 . ?
C184 H18R 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C21 C22 1.403(3) . ?
C21 C26 1.421(3) . ?
C22 C23 1.407(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.97(3) . ?
C24 C25 1.414(3) . ?
C24 C28 1.540(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.91(3) . ?
C26 C27 1.538(3) . ?
C27 C273 1.532(3) . ?
C27 C272 1.533(3) . ?
C27 C271 1.534(3) . ?
C271 H27A 0.97(3) . ?
C271 H27B 1.01(3) . ?
C271 H27C 1.00(4) . ?
C272 H27D 1.02(4) . ?
C272 H27E 0.96(3) . ?
C272 H27F 0.92(3) . ?
C273 H27G 0.97(3) . ?
C273 H27H 0.96(3) . ?
C273 H27I 1.00(4) . ?
C28 C281 1.527(4) . ?
C28 C283 1.530(3) . ?
C28 C282 1.533(4) . ?
C281 H28A 1.03(4) . ?
C281 H28B 1.03(4) . ?
C281 H28C 0.93(4) . ?
C282 H28D 0.99(4) . ?
C282 H28E 0.95(4) . ?
C282 H28F 0.91(4) . ?
C283 H28G 0.97(3) . ?
C283 H28H 0.94(3) . ?
C283 H28I 0.97(3) . ?
C31 C36 1.398(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.392(3) . ?
C32 C38 1.521(3) . ?
C33 C34 1.381(4) . ?
C33 H33 0.91(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.89(3) . ?
C35 C36 1.398(3) . ?
C35 H35 0.96(3) . ?
C36 C37 1.515(3) . ?
C37 C372 1.525(4) . ?
C37 C371 1.525(3) . ?
C37 H37 0.95(3) . ?
C371 H37A 0.99(3) . ?
C371 H37B 1.01(4) . ?
C371 H37C 0.94(4) . ?
C372 H37D 0.86(3) . ?
C372 H37E 0.99(3) . ?
C372 H37F 0.96(4) . ?
C38 C381 1.526(4) . ?
C38 C382 1.532(4) . ?
C38 H38 0.96(3) . ?
C381 H38A 0.92(4) . ?
C381 H38B 1.01(3) . ?
C381 H38C 0.94(4) . ?
C382 H38D 1.00(4) . ?
C382 H38E 1.01(4) . ?
C382 H38F 0.90(4) . ?
C41 C46 1.403(3) . ?
C41 C42 1.414(3) . ?
C42 C43 1.395(3) . ?
C42 C48 1.523(4) . ?
C43 C44 1.375(4) . ?
C43 H43 0.95(3) . ?
C44 C45 1.377(4) . ?
C44 H44 0.94(3) . ?
C45 C46 1.403(3) . ?
C45 H45 0.94(3) . ?
C46 C47 1.517(3) . ?
C47 C472 1.524(4) . ?
C47 C471 1.528(3) . ?
C47 H47 0.95(3) . ?
C471 H47A 0.94(3) . ?
C471 H47B 0.97(3) . ?
C471 H47C 0.96(3) . ?
C472 H47D 1.00(3) . ?
C472 H47E 0.96(3) . ?
C472 H47F 0.98(3) . ?
C48 C482 1.522(4) . ?
C48 C481 1.533(4) . ?
C48 H48 1.00(3) . ?
C481 H48A 0.95(6) . ?
C481 H48B 1.09(5) . ?
C481 H48C 1.04(5) . ?
C482 H48D 1.04(4) . ?
C482 H48E 0.94(4) . ?
C482 H48F 1.04(5) . ?
C51 C52 1.390(3) . ?
C51 C56 1.391(3) . ?
C52 C53 1.390(3) . ?
C52 H52 0.89(3) . ?
C53 C54 1.379(4) . ?
C53 H53 0.92(4) . ?
C54 C55 1.388(4) . ?
C54 H54 0.87(3) . ?
C55 C56 1.386(4) . ?
C55 H55 0.98(3) . ?
C56 H56 0.96(3) . ?
C61 C66 1.393(3) . ?
C61 C62 1.398(3) . ?
C62 C63 1.386(4) . ?
C62 H62 0.94(3) . ?
C63 C64 1.375(4) . ?
C63 H63 0.92(3) . ?
C64 C65 1.390(4) . ?
C64 H64 0.92(3) . ?
C65 C66 1.389(3) . ?
C65 H65 0.87(3) . ?
C66 H66 0.94(3) . ?
C71 C76 1.387(3) . ?
C71 C72 1.402(3) . ?
C72 C73 1.388(3) . ?
C72 H72 0.94(3) . ?
C73 C74 1.387(4) . ?
C73 H73 0.96(3) . ?
C74 C75 1.386(3) . ?
C74 H74 0.93(3) . ?
C75 C76 1.393(3) . ?
C75 H75 0.93(3) . ?
C76 H76 0.98(3) . ?
C1 Cl2 1.733(5) . ?
C1 Cl1 1.809(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Os N2 148.17(7) . . ?
N1 Os O2 93.01(7) . . ?
N2 Os O2 78.81(7) . . ?
N1 Os O1 77.82(7) . . ?
N2 Os O1 103.87(6) . . ?
O2 Os O1 166.69(6) . . ?
N1 Os P 111.47(5) . . ?
N2 Os P 100.16(5) . . ?
O2 Os P 110.23(5) . . ?
O1 Os P 82.34(4) . . ?
C71 P C51 106.59(10) . . ?
C71 P C61 101.19(10) . . ?
C51 P C61 103.00(10) . . ?
C71 P Os 117.79(7) . . ?
C51 P Os 112.27(7) . . ?
C61 P Os 114.42(7) . . ?
C11 O1 Os 114.49(13) . . ?
C21 O2 Os 115.83(12) . . ?
C12 N1 C31 114.62(17) . . ?
C12 N1 Os 118.81(14) . . ?
C31 N1 Os 125.59(13) . . ?
C22 N2 C41 114.74(17) . . ?
C22 N2 Os 115.17(13) . . ?
C41 N2 Os 128.80(14) . . ?
O1 C11 C12 115.69(19) . . ?
O1 C11 C16 125.42(19) . . ?
C12 C11 C16 118.9(2) . . ?
N1 C12 C13 124.91(19) . . ?
N1 C12 C11 112.98(18) . . ?
C13 C12 C11 122.1(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 119.5(18) . . ?
C12 C13 H13 120.8(19) . . ?
C13 C14 C15 117.9(2) . . ?
C13 C14 C18 120.4(2) . . ?
C15 C14 C18 121.6(2) . . ?
C16 C15 C14 124.8(2) . . ?
C16 C15 H15 118.6(17) . . ?
C14 C15 H15 116.7(17) . . ?
C15 C16 C11 116.7(2) . . ?
C15 C16 C17 120.4(2) . . ?
C11 C16 C17 122.8(2) . . ?
C173 C17 C172 110.3(2) . . ?
C173 C17 C16 109.1(2) . . ?
C172 C17 C16 111.0(2) . . ?
C173 C17 C171 106.9(2) . . ?
C172 C17 C171 107.3(2) . . ?
C16 C17 C171 112.2(2) . . ?
C17 C171 H17A 107.7(19) . . ?
C17 C171 H17B 113.4(19) . . ?
H17A C171 H17B 107(3) . . ?
C17 C171 H17C 110.5(18) . . ?
H17A C171 H17C 108(3) . . ?
H17B C171 H17C 110(3) . . ?
C17 C172 H17D 110.2(18) . . ?
C17 C172 H17E 111(2) . . ?
H17D C172 H17E 109(3) . . ?
C17 C172 H17F 114.0(17) . . ?
H17D C172 H17F 106(2) . . ?
H17E C172 H17F 106(3) . . ?
C17 C173 H17G 113.3(18) . . ?
C17 C173 H17H 113.1(16) . . ?
H17G C173 H17H 109(2) . . ?
C17 C173 H17I 108.4(18) . . ?
H17G C173 H17I 106(3) . . ?
H17H C173 H17I 107(2) . . ?
C184 C18 C186 115.1(11) . . ?
C184 C18 C14 114.4(7) . . ?
C181 C18 C14 110.0(3) . . ?
C186 C18 C14 115.0(4) . . ?
C181 C18 C183 112.9(4) . . ?
C14 C18 C183 112.0(3) . . ?
C181 C18 C182 111.6(5) . . ?
C14 C18 C182 108.0(3) . . ?
C183 C18 C182 102.0(3) . . ?
C184 C18 C185 105.7(11) . . ?
C186 C18 C185 99.8(8) . . ?
C14 C18 C185 104.5(4) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C18 C184 H18P 109.5 . . ?
C18 C184 H18Q 109.5 . . ?
H18P C184 H18Q 109.5 . . ?
C18 C184 H18R 109.5 . . ?
H18P C184 H18R 109.5 . . ?
H18Q C184 H18R 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18J 109.5 . . ?
C18 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C18 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
O2 C21 C22 115.55(18) . . ?
O2 C21 C26 124.43(18) . . ?
C22 C21 C26 120.00(19) . . ?
N2 C22 C21 113.88(18) . . ?
N2 C22 C23 125.01(18) . . ?
C21 C22 C23 121.09(19) . . ?
C24 C23 C22 120.11(19) . . ?
C24 C23 H23 120.9(16) . . ?
C22 C23 H23 119.0(16) . . ?
C23 C24 C25 117.83(19) . . ?
C23 C24 C28 121.29(19) . . ?
C25 C24 C28 120.83(19) . . ?
C26 C25 C24 124.2(2) . . ?
C26 C25 H25 118.2(17) . . ?
C24 C25 H25 117.5(17) . . ?
C25 C26 C21 116.68(19) . . ?
C25 C26 C27 122.13(19) . . ?
C21 C26 C27 121.18(19) . . ?
C273 C27 C272 109.7(2) . . ?
C273 C27 C271 107.8(2) . . ?
C272 C27 C271 107.7(2) . . ?
C273 C27 C26 109.79(19) . . ?
C272 C27 C26 109.75(19) . . ?
C271 C27 C26 112.05(19) . . ?
C27 C271 H27A 109.6(19) . . ?
C27 C271 H27B 110.7(19) . . ?
H27A C271 H27B 109(3) . . ?
C27 C271 H27C 109.4(19) . . ?
H27A C271 H27C 107(3) . . ?
H27B C271 H27C 110(3) . . ?
C27 C272 H27D 109(2) . . ?
C27 C272 H27E 111.3(19) . . ?
H27D C272 H27E 112(3) . . ?
C27 C272 H27F 111(2) . . ?
H27D C272 H27F 105(3) . . ?
H27E C272 H27F 109(3) . . ?
C27 C273 H27G 111.9(18) . . ?
C27 C273 H27H 107.3(19) . . ?
H27G C273 H27H 111(3) . . ?
C27 C273 H27I 111(2) . . ?
H27G C273 H27I 105(3) . . ?
H27H C273 H27I 110(3) . . ?
C281 C28 C283 107.5(2) . . ?
C281 C28 C282 109.2(3) . . ?
C283 C28 C282 108.1(2) . . ?
C281 C28 C24 111.0(2) . . ?
C283 C28 C24 111.51(19) . . ?
C282 C28 C24 109.4(2) . . ?
C28 C281 H28A 106(2) . . ?
C28 C281 H28B 110(2) . . ?
H28A C281 H28B 109(3) . . ?
C28 C281 H28C 113(2) . . ?
H28A C281 H28C 115(3) . . ?
H28B C281 H28C 105(3) . . ?
C28 C282 H28D 114(2) . . ?
C28 C282 H28E 112(2) . . ?
H28D C282 H28E 104(3) . . ?
C28 C282 H28F 111(2) . . ?
H28D C282 H28F 107(3) . . ?
H28E C282 H28F 107(3) . . ?
C28 C283 H28G 114.2(19) . . ?
C28 C283 H28H 112.1(18) . . ?
H28G C283 H28H 105(3) . . ?
C28 C283 H28I 108.5(18) . . ?
H28G C283 H28I 109(3) . . ?
H28H C283 H28I 109(3) . . ?
C36 C31 C32 121.54(19) . . ?
C36 C31 N1 119.66(18) . . ?
C32 C31 N1 118.71(19) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C38 119.4(2) . . ?
C31 C32 C38 122.7(2) . . ?
C34 C33 C32 121.6(2) . . ?
C34 C33 H33 119(2) . . ?
C32 C33 H33 119(2) . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 117.9(18) . . ?
C33 C34 H34 122.5(18) . . ?
C34 C35 C36 121.4(2) . . ?
C34 C35 H35 119.1(17) . . ?
C36 C35 H35 119.5(17) . . ?
C35 C36 C31 118.0(2) . . ?
C35 C36 C37 119.4(2) . . ?
C31 C36 C37 122.53(19) . . ?
C36 C37 C372 111.0(2) . . ?
C36 C37 C371 112.1(2) . . ?
C372 C37 C371 110.9(2) . . ?
C36 C37 H37 107.5(17) . . ?
C372 C37 H37 106.5(18) . . ?
C371 C37 H37 108.7(17) . . ?
C37 C371 H37A 111.0(19) . . ?
C37 C371 H37B 114(2) . . ?
H37A C371 H37B 108(3) . . ?
C37 C371 H37C 112(2) . . ?
H37A C371 H37C 103(3) . . ?
H37B C371 H37C 108(3) . . ?
C37 C372 H37D 111(2) . . ?
C37 C372 H37E 112.5(18) . . ?
H37D C372 H37E 103(3) . . ?
C37 C372 H37F 111(2) . . ?
H37D C372 H37F 103(3) . . ?
H37E C372 H37F 116(3) . . ?
C32 C38 C381 111.1(2) . . ?
C32 C38 C382 111.5(2) . . ?
C381 C38 C382 110.4(2) . . ?
C32 C38 H38 108.8(17) . . ?
C381 C38 H38 108.1(17) . . ?
C382 C38 H38 106.9(17) . . ?
C38 C381 H38A 111(2) . . ?
C38 C381 H38B 109.6(19) . . ?
H38A C381 H38B 110(3) . . ?
C38 C381 H38C 110(2) . . ?
H38A C381 H38C 111(3) . . ?
H38B C381 H38C 105(3) . . ?
C38 C382 H38D 113(2) . . ?
C38 C382 H38E 111(2) . . ?
H38D C382 H38E 101(3) . . ?
C38 C382 H38F 111(2) . . ?
H38D C382 H38F 110(3) . . ?
H38E C382 H38F 111(3) . . ?
C46 C41 C42 121.6(2) . . ?
C46 C41 N2 117.79(19) . . ?
C42 C41 N2 120.6(2) . . ?
C43 C42 C41 117.1(2) . . ?
C43 C42 C48 119.8(2) . . ?
C41 C42 C48 123.0(2) . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 121.4(18) . . ?
C42 C43 H43 116.5(18) . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120(2) . . ?
C45 C44 H44 120(2) . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 122.0(19) . . ?
C46 C45 H45 116.9(19) . . ?
C45 C46 C41 117.9(2) . . ?
C45 C46 C47 119.5(2) . . ?
C41 C46 C47 122.28(19) . . ?
C46 C47 C472 113.5(2) . . ?
C46 C47 C471 109.2(2) . . ?
C472 C47 C471 110.9(2) . . ?
C46 C47 H47 108.0(15) . . ?
C472 C47 H47 106.0(15) . . ?
C471 C47 H47 109.0(15) . . ?
C47 C471 H47A 109.0(19) . . ?
C47 C471 H47B 110.5(17) . . ?
H47A C471 H47B 107(2) . . ?
C47 C471 H47C 110.2(18) . . ?
H47A C471 H47C 112(3) . . ?
H47B C471 H47C 108(2) . . ?
C47 C472 H47D 110.0(18) . . ?
C47 C472 H47E 113(2) . . ?
H47D C472 H47E 110(3) . . ?
C47 C472 H47F 111.3(18) . . ?
H47D C472 H47F 106(2) . . ?
H47E C472 H47F 106(3) . . ?
C482 C48 C42 114.2(2) . . ?
C482 C48 C481 106.2(2) . . ?
C42 C48 C481 112.0(2) . . ?
C482 C48 H48 108.3(19) . . ?
C42 C48 H48 106.9(19) . . ?
C481 C48 H48 109.0(19) . . ?
C48 C481 H48A 101(4) . . ?
C48 C481 H48B 106(3) . . ?
H48A C481 H48B 126(5) . . ?
C48 C481 H48C 106(3) . . ?
H48A C481 H48C 106(4) . . ?
H48B C481 H48C 110(4) . . ?
C48 C482 H48D 106(2) . . ?
C48 C482 H48E 109(2) . . ?
H48D C482 H48E 110(3) . . ?
C48 C482 H48F 110(2) . . ?
H48D C482 H48F 110(3) . . ?
H48E C482 H48F 111(3) . . ?
C52 C51 C56 119.1(2) . . ?
C52 C51 P 118.15(17) . . ?
C56 C51 P 122.65(18) . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 H52 120(2) . . ?
C53 C52 H52 120(2) . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120(2) . . ?
C52 C53 H53 120(2) . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 114(2) . . ?
C55 C54 H54 126(2) . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 119.3(19) . . ?
C54 C55 H55 120.1(19) . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 119.7(19) . . ?
C51 C56 H56 120.1(19) . . ?
C66 C61 C62 119.4(2) . . ?
C66 C61 P 118.38(17) . . ?
C62 C61 P 122.18(18) . . ?
C63 C62 C61 119.8(2) . . ?
C63 C62 H62 119.0(18) . . ?
C61 C62 H62 121.1(18) . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 H63 120(2) . . ?
C62 C63 H63 120(2) . . ?
C63 C64 C65 119.9(2) . . ?
C63 C64 H64 120(2) . . ?
C65 C64 H64 120(2) . . ?
C66 C65 C64 120.1(3) . . ?
C66 C65 H65 116.3(19) . . ?
C64 C65 H65 123.5(19) . . ?
C65 C66 C61 120.1(2) . . ?
C65 C66 H66 119.2(18) . . ?
C61 C66 H66 120.7(18) . . ?
C76 C71 C72 119.4(2) . . ?
C76 C71 P 120.02(16) . . ?
C72 C71 P 120.57(17) . . ?
C73 C72 C71 119.9(2) . . ?
C73 C72 H72 118.4(19) . . ?
C71 C72 H72 121.7(19) . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.5(18) . . ?
C72 C73 H73 120.1(18) . . ?
C75 C74 C73 120.0(2) . . ?
C75 C74 H74 119.9(19) . . ?
C73 C74 H74 120.1(19) . . ?
C74 C75 C76 120.0(2) . . ?
C74 C75 H75 120.9(17) . . ?
C76 C75 H75 119.1(17) . . ?
C71 C76 C75 120.4(2) . . ?
C71 C76 H76 118.9(17) . . ?
C75 C76 H76 120.6(17) . . ?
Cl2 C1 Cl1 110.0(2) . . ?
Cl2 C1 H1A 109.7 . . ?
Cl1 C1 H1A 109.7 . . ?
Cl2 C1 H1B 109.7 . . ?
Cl1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?

_refine_diff_density_max         1.335
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.085

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.094 0.144 0.542 7.2 0.0 ?
2 0.094 0.856 0.458 7.2 0.0 ?
3 0.500 0.500 1.000 425.5 92.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_shelxl_version_number           2013-4




####################################################################### 
# 
# 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_trucl2
_database_code_depnum_ccdc_archive 'CCDC 2270333'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_vrf_PLAT213_trucl2              
;
PROBLEM: Atom C34 has ADP max/min Ratio ..... 5.1 oblate
RESPONSE: The aryl ring containing C34 shows a slight disorder 
involving motion perpendicular to the plane of the ring, resulting
in unusually oblate ellipsoids.  The disorder in ring 2 (modeled
in two orientations) also results in nonideal ellipsoids.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 trans-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-
1,2-benzoiminoxolene)ruthenium 
;
_chemical_name_common            trans-(Diso)2RuCl2
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_weight         931.10

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1927(11)
_cell_length_b                   22.2351(14)
_cell_length_c                   13.9010(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.305(2)
_cell_angle_gamma                90
_cell_volume                     5228.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   0.9024
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9024
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_special_details           
; 
 ? 
;

_exptl_crystal_recrystallization_method 
;
Crystals were deposited from a hexane solution of the crude reaction
mixture (from Diso and {(cymene)RuCl2}2 heated 2d at 78 deg C in CHCl3).
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            74920
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12967
_reflns_number_gt                10562
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Iminoxolene ring 2 is disordered in two different orientations.
Atoms C23, C24, C25, and the tert-butyl group centered at C28 were 
in different positions in the two components. 
Corresponding atoms in the two components were given identical 
thermal parameters, and the occupancy of the two components was 
allowed to vary, refining to 55.4(4)% occupancy of the major 
component.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.3087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12967
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_restrained_S_all      1.210
_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
Ru Ru 0.72565(2) 0.50679(2) 0.74651(2) 0.02446(8) Uani 1 1 d . . . . .
Cl1 Cl 0.70655(6) 0.57677(4) 0.86531(7) 0.02581(19) Uani 1 1 d . . . . .
Cl2 Cl 0.71399(7) 0.42750(5) 0.63474(9) 0.0478(3) Uani 1 1 d . . . . .
O1 O 0.61618(14) 0.53889(11) 0.67767(19) 0.0230(5) Uani 1 1 d . . . . .
O2 O 0.83383(16) 0.47705(12) 0.7908(2) 0.0352(7) Uani 1 1 d . . . . .
N1 N 0.75666(17) 0.56955(14) 0.6631(2) 0.0243(7) Uani 1 1 d . . . . .
N2 N 0.7088(2) 0.44315(14) 0.8490(3) 0.0352(9) Uani 1 1 d . . . . .
C11 C 0.6222(2) 0.59002(15) 0.6375(2) 0.0177(7) Uani 1 1 d . . . . .
C12 C 0.7005(2) 0.60876(16) 0.6248(3) 0.0207(7) Uani 1 1 d . . . . .
C13 C 0.7129(2) 0.66249(17) 0.5761(3) 0.0247(8) Uani 1 1 d . . . . .
H13 H 0.7648 0.6735 0.5684 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6510(2) 0.69836(17) 0.5403(3) 0.0261(8) Uani 1 1 d . . . . .
C15 C 0.5734(2) 0.67988(17) 0.5543(3) 0.0260(8) Uani 1 1 d . . . . .
H15 H 0.5304 0.7055 0.5288 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5564(2) 0.62867(15) 0.6010(3) 0.0201(7) Uani 1 1 d . . . . .
C17 C 0.4733(2) 0.61252(17) 0.6174(3) 0.0278(8) Uani 1 1 d . . . . .
C18 C 0.6606(3) 0.75768(18) 0.4880(3) 0.0338(9) Uani 1 1 d . . . . .
C21 C 0.8375(3) 0.42397(18) 0.8282(4) 0.0448(14) Uani 1 1 d . . . . .
C22 C 0.7686(3) 0.40478(17) 0.8661(4) 0.0485(15) Uani 1 1 d . . . . .
C26 C 0.9070(3) 0.3866(2) 0.8386(5) 0.064(2) Uani 1 1 d . . . . .
C27 C 0.9782(3) 0.4060(3) 0.7953(5) 0.072(2) Uani 1 1 d . . . . .
C23 C 0.7785(5) 0.3487(4) 0.9033(6) 0.0229(15) Uani 0.554(4) 1 d . . P A 1
H23 H 0.7353 0.3319 0.9281 0.028 Uiso 0.554(4) 1 calc R U P A 1
C24 C 0.8443(5) 0.3138(3) 0.9089(6) 0.0260(15) Uani 0.554(4) 1 d . . P A 1
C25 C 0.9112(5) 0.3357(4) 0.8701(7) 0.0293(19) Uani 0.554(4) 1 d . . P A 1
H25 H 0.9565 0.3114 0.8693 0.035 Uiso 0.554(4) 1 calc R U P A 1
C28 C 0.8489(5) 0.2503(3) 0.9534(7) 0.0387(18) Uani 0.554(4) 1 d . . P A 1
C281 C 0.7802(6) 0.2357(4) 1.0025(8) 0.047(2) Uani 0.554(4) 1 d . . P A 1
H28A H 0.7865 0.1950 1.0297 0.071 Uiso 0.554(4) 1 calc R U P A 1
H28B H 0.7310 0.2381 0.9546 0.071 Uiso 0.554(4) 1 calc R U P A 1
H28C H 0.7783 0.2646 1.0553 0.071 Uiso 0.554(4) 1 calc R U P A 1
C282 C 0.9259(6) 0.2450(5) 1.0299(10) 0.073(4) Uani 0.554(4) 1 d . . P A 1
H28D H 0.9714 0.2541 0.9989 0.110 Uiso 0.554(4) 1 calc R U P A 1
H28E H 0.9308 0.2040 1.0561 0.110 Uiso 0.554(4) 1 calc R U P A 1
H28F H 0.9242 0.2735 1.0832 0.110 Uiso 0.554(4) 1 calc R U P A 1
C283 C 0.8518(7) 0.2051(4) 0.8689(9) 0.062(2) Uani 0.554(4) 1 d . . P A 1
H28G H 0.8971 0.2144 0.8377 0.093 Uiso 0.554(4) 1 calc R U P A 1
H28H H 0.8029 0.2082 0.8206 0.093 Uiso 0.554(4) 1 calc R U P A 1
H28I H 0.8571 0.1641 0.8953 0.093 Uiso 0.554(4) 1 calc R U P A 1
C231 C 0.7590(6) 0.3506(5) 0.9408(7) 0.0229(15) Uani 0.446(4) 1 d . . P A 2
H231 H 0.7139 0.3446 0.9704 0.028 Uiso 0.446(4) 1 calc R U P A 2
C241 C 0.8244(6) 0.3147(4) 0.9553(8) 0.0260(15) Uani 0.446(4) 1 d . . P A 2
C251 C 0.8904(6) 0.3308(5) 0.9102(9) 0.0293(19) Uani 0.446(4) 1 d . . P A 2
H251 H 0.9335 0.3035 0.9247 0.035 Uiso 0.446(4) 1 calc R U P A 2
C29 C 0.8269(6) 0.2556(4) 1.0137(9) 0.0387(18) Uani 0.446(4) 1 d . . P A 2
C291 C 0.7537(7) 0.2464(5) 1.0584(10) 0.047(2) Uani 0.446(4) 1 d . . P A 2
H29A H 0.7583 0.2085 1.0949 0.071 Uiso 0.446(4) 1 calc R U P A 2
H29B H 0.7070 0.2451 1.0065 0.071 Uiso 0.446(4) 1 calc R U P A 2
H29C H 0.7486 0.2798 1.1029 0.071 Uiso 0.446(4) 1 calc R U P A 2
C292 C 0.8996(8) 0.2584(7) 1.0977(12) 0.073(4) Uani 0.446(4) 1 d . . P A 2
H29D H 0.9477 0.2644 1.0701 0.110 Uiso 0.446(4) 1 calc R U P A 2
H29E H 0.9038 0.2206 1.1346 0.110 Uiso 0.446(4) 1 calc R U P A 2
H29F H 0.8933 0.2919 1.1414 0.110 Uiso 0.446(4) 1 calc R U P A 2
C293 C 0.8356(9) 0.2032(5) 0.9439(12) 0.062(2) Uani 0.446(4) 1 d . . P A 2
H29G H 0.8833 0.2092 0.9155 0.093 Uiso 0.446(4) 1 calc R U P A 2
H29H H 0.7892 0.2018 0.8916 0.093 Uiso 0.446(4) 1 calc R U P A 2
H29I H 0.8400 0.1652 0.9804 0.093 Uiso 0.446(4) 1 calc R U P A 2
C31 C 0.8344(2) 0.5769(2) 0.6410(4) 0.0431(12) Uani 1 1 d . . . . .
C32 C 0.8487(3) 0.5526(3) 0.5517(5) 0.0604(16) Uani 1 1 d . . . . .
C33 C 0.9248(4) 0.5583(4) 0.5321(7) 0.094(3) Uani 1 1 d . . . . .
H33 H 0.9367 0.5423 0.4730 0.113 Uiso 1 1 calc R U . . .
C34 C 0.9828(4) 0.5865(4) 0.5965(7) 0.102(3) Uani 1 1 d . . . . .
H34 H 1.0347 0.5890 0.5821 0.122 Uiso 1 1 calc R U . . .
C35 C 0.9675(3) 0.6112(3) 0.6814(6) 0.077(2) Uani 1 1 d . . . . .
H35 H 1.0089 0.6306 0.7247 0.092 Uiso 1 1 calc R U . . .
C36 C 0.8917(2) 0.6086(2) 0.7057(4) 0.0470(13) Uani 1 1 d . . . . .
C37 C 0.7843(4) 0.5250(3) 0.4758(4) 0.0687(19) Uani 1 1 d . . . . .
H37 H 0.7372 0.5182 0.5074 0.082 Uiso 1 1 calc R U . . .
C38 C 0.8721(3) 0.6417(2) 0.7937(4) 0.0428(12) Uani 1 1 d . . . . .
H38 H 0.8143 0.6362 0.7934 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6480(3) 0.43817(18) 0.9083(3) 0.0416(12) Uani 1 1 d . . . . .
C42 C 0.5705(3) 0.42073(19) 0.8640(4) 0.0445(13) Uani 1 1 d . . . . .
C43 C 0.5132(3) 0.4168(3) 0.9219(4) 0.0637(18) Uani 1 1 d . . . . .
H43 H 0.4610 0.4054 0.8929 0.076 Uiso 1 1 calc R U . . .
C44 C 0.5298(4) 0.4288(3) 1.0199(5) 0.074(2) Uani 1 1 d . . . . .
H44 H 0.4895 0.4250 1.0583 0.089 Uiso 1 1 calc R U . . .
C45 C 0.6051(4) 0.4464(3) 1.0632(4) 0.0678(19) Uani 1 1 d . . . . .
H45 H 0.6158 0.4550 1.1313 0.081 Uiso 1 1 calc R U . . .
C46 C 0.6651(3) 0.4516(2) 1.0094(4) 0.0485(14) Uani 1 1 d . . . . .
C47 C 0.5520(3) 0.4029(2) 0.7571(4) 0.0460(13) Uani 1 1 d . . . . .
H47 H 0.5838 0.4293 0.7206 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7464(3) 0.4729(2) 1.0618(4) 0.0519(15) Uani 1 1 d . . . . .
H48 H 0.7814 0.4781 1.0122 0.062 Uiso 1 1 calc R U . . .
C171 C 0.4129(2) 0.66062(19) 0.5748(4) 0.0447(13) Uani 1 1 d . . . . .
H17A H 0.3603 0.6488 0.5859 0.067 Uiso 1 1 calc R U . . .
H17B H 0.4122 0.6645 0.5044 0.067 Uiso 1 1 calc R U . . .
H17C H 0.4276 0.6993 0.6069 0.067 Uiso 1 1 calc R U . . .
C172 C 0.4474(2) 0.55265(18) 0.5661(4) 0.0378(11) Uani 1 1 d . . . . .
H17D H 0.4856 0.5212 0.5912 0.057 Uiso 1 1 calc R U . . .
H17E H 0.4451 0.5571 0.4955 0.057 Uiso 1 1 calc R U . . .
H17F H 0.3950 0.5415 0.5789 0.057 Uiso 1 1 calc R U . . .
C173 C 0.4740(3) 0.6074(2) 0.7269(4) 0.0433(11) Uani 1 1 d . . . . .
H17G H 0.5128 0.5770 0.7550 0.065 Uiso 1 1 calc R U . . .
H17H H 0.4214 0.5955 0.7379 0.065 Uiso 1 1 calc R U . . .
H17I H 0.4883 0.6463 0.7582 0.065 Uiso 1 1 calc R U . . .
C181 C 0.6187(5) 0.7534(3) 0.3820(4) 0.086(3) Uani 1 1 d . . . . .
H18A H 0.6247 0.7915 0.3486 0.129 Uiso 1 1 calc R U . . .
H18B H 0.5624 0.7453 0.3799 0.129 Uiso 1 1 calc R U . . .
H18C H 0.6420 0.7208 0.3492 0.129 Uiso 1 1 calc R U . . .
C182 C 0.7476(3) 0.7719(3) 0.4859(5) 0.0606(16) Uani 1 1 d . . . . .
H18D H 0.7771 0.7743 0.5530 0.091 Uiso 1 1 calc R U . . .
H18E H 0.7512 0.8105 0.4528 0.091 Uiso 1 1 calc R U . . .
H18F H 0.7701 0.7401 0.4506 0.091 Uiso 1 1 calc R U . . .
C183 C 0.6288(4) 0.8086(2) 0.5398(6) 0.071(2) Uani 1 1 d . . . . .
H18G H 0.6578 0.8110 0.6072 0.107 Uiso 1 1 calc R U . . .
H18H H 0.5726 0.8019 0.5405 0.107 Uiso 1 1 calc R U . . .
H18I H 0.6353 0.8464 0.5058 0.107 Uiso 1 1 calc R U . . .
C271 C 1.0431(4) 0.3568(3) 0.8070(6) 0.099(3) Uani 1 1 d . . . . .
H27A H 1.0879 0.3710 0.7783 0.148 Uiso 1 1 calc R U . . .
H27B H 1.0215 0.3201 0.7734 0.148 Uiso 1 1 calc R U . . .
H27C H 1.0610 0.3482 0.8766 0.148 Uiso 1 1 calc R U . . .
C272 C 0.9525(4) 0.4176(4) 0.6857(5) 0.103(3) Uani 1 1 d . . . . .
H27D H 0.9984 0.4300 0.6577 0.154 Uiso 1 1 calc R U . . .
H27E H 0.9126 0.4495 0.6757 0.154 Uiso 1 1 calc R U . . .
H27F H 0.9301 0.3807 0.6535 0.154 Uiso 1 1 calc R U . . .
C273 C 1.0144(3) 0.4624(2) 0.8466(5) 0.0572(15) Uani 1 1 d . . . . .
H27G H 1.0604 0.4746 0.8186 0.086 Uiso 1 1 calc R U . . .
H27H H 1.0310 0.4542 0.9165 0.086 Uiso 1 1 calc R U . . .
H27I H 0.9751 0.4948 0.8377 0.086 Uiso 1 1 calc R U . . .
C371 C 0.7594(5) 0.5676(4) 0.3899(5) 0.093(3) Uani 1 1 d . . . . .
H37A H 0.7175 0.5488 0.3423 0.139 Uiso 1 1 calc R U . . .
H37B H 0.8050 0.5762 0.3587 0.139 Uiso 1 1 calc R U . . .
H37C H 0.7397 0.6052 0.4134 0.139 Uiso 1 1 calc R U . . .
C372 C 0.8087(5) 0.4635(4) 0.4384(6) 0.096(3) Uani 1 1 d . . . . .
H37D H 0.7648 0.4472 0.3907 0.144 Uiso 1 1 calc R U . . .
H37E H 0.8216 0.4357 0.4936 0.144 Uiso 1 1 calc R U . . .
H37F H 0.8550 0.4688 0.4072 0.144 Uiso 1 1 calc R U . . .
C381 C 0.8873(3) 0.7094(2) 0.7843(5) 0.0593(16) Uani 1 1 d . . . . .
H38A H 0.8568 0.7242 0.7225 0.089 Uiso 1 1 calc R U . . .
H38B H 0.9438 0.7162 0.7853 0.089 Uiso 1 1 calc R U . . .
H38C H 0.8710 0.7308 0.8390 0.089 Uiso 1 1 calc R U . . .
C382 C 0.9168(3) 0.6173(2) 0.8908(4) 0.0591(16) Uani 1 1 d . . . . .
H38D H 0.9017 0.6401 0.9449 0.089 Uiso 1 1 calc R U . . .
H38E H 0.9738 0.6214 0.8927 0.089 Uiso 1 1 calc R U . . .
H38F H 0.9036 0.5748 0.8972 0.089 Uiso 1 1 calc R U . . .
C471 C 0.5773(3) 0.3375(2) 0.7443(5) 0.0666(19) Uani 1 1 d . . . . .
H47A H 0.5646 0.3264 0.6750 0.100 Uiso 1 1 calc R U . . .
H47B H 0.5490 0.3108 0.7824 0.100 Uiso 1 1 calc R U . . .
H47C H 0.6343 0.3336 0.7674 0.100 Uiso 1 1 calc R U . . .
C472 C 0.4646(3) 0.4107(2) 0.7111(4) 0.0542(15) Uani 1 1 d . . . . .
H47D H 0.4566 0.3988 0.6422 0.081 Uiso 1 1 calc R U . . .
H47E H 0.4494 0.4529 0.7159 0.081 Uiso 1 1 calc R U . . .
H47F H 0.4321 0.3854 0.7458 0.081 Uiso 1 1 calc R U . . .
C481 C 0.7845(4) 0.4263(3) 1.1381(5) 0.087(3) Uani 1 1 d . . . . .
H48A H 0.7897 0.3878 1.1056 0.130 Uiso 1 1 calc R U . . .
H48B H 0.7510 0.4211 1.1876 0.130 Uiso 1 1 calc R U . . .
H48C H 0.8368 0.4405 1.1694 0.130 Uiso 1 1 calc R U . . .
C482 C 0.7397(3) 0.5334(2) 1.1125(4) 0.0541(15) Uani 1 1 d . . . . .
H48D H 0.7149 0.5629 1.0642 0.081 Uiso 1 1 calc R U . . .
H48E H 0.7925 0.5474 1.1423 0.081 Uiso 1 1 calc R U . . .
H48F H 0.7073 0.5286 1.1632 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1 1.949(3) . ?
Ru O2 1.966(3) . ?
Ru N2 2.064(4) . ?
Ru O1 2.079(2) . ?
Ru Cl2 2.3346(10) . ?
Ru Cl1 2.3347(10) . ?
O1 C11 1.279(4) . ?
O2 C21 1.286(5) . ?
N1 C12 1.339(4) . ?
N1 C31 1.433(5) . ?
N2 C22 1.325(5) . ?
N2 C41 1.448(7) . ?
C11 C16 1.439(4) . ?
C11 C12 1.449(5) . ?
C12 C13 1.408(5) . ?
C13 C14 1.351(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.442(5) . ?
C14 C18 1.529(5) . ?
C15 C16 1.368(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.529(5) . ?
C17 C173 1.524(6) . ?
C17 C171 1.534(5) . ?
C17 C172 1.538(5) . ?
C18 C183 1.497(7) . ?
C18 C181 1.524(7) . ?
C18 C182 1.534(6) . ?
C21 C22 1.443(8) . ?
C21 C26 1.443(6) . ?
C22 C23 1.349(9) . ?
C22 C231 1.618(11) . ?
C26 C25 1.210(10) . ?
C26 C27 1.520(10) . ?
C26 C251 1.647(13) . ?
C27 C273 1.520(8) . ?
C27 C272 1.531(9) . ?
C27 C271 1.549(6) . ?
C23 C24 1.362(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.439(11) . ?
C24 C28 1.538(10) . ?
C25 H25 0.9500 . ?
C28 C281 1.502(13) . ?
C28 C282 1.547(12) . ?
C28 C283 1.553(14) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C231 C241 1.364(15) . ?
C231 H231 0.9500 . ?
C241 C251 1.437(14) . ?
C241 C29 1.542(12) . ?
C251 H251 0.9500 . ?
C29 C291 1.514(17) . ?
C29 C293 1.539(17) . ?
C29 C292 1.551(16) . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C31 C36 1.399(7) . ?
C31 C32 1.416(7) . ?
C32 C33 1.389(8) . ?
C32 C37 1.516(9) . ?
C33 C34 1.368(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(7) . ?
C35 H35 0.9500 . ?
C36 C38 1.516(8) . ?
C37 C371 1.524(9) . ?
C37 C372 1.547(8) . ?
C37 H37 1.0000 . ?
C38 C382 1.528(7) . ?
C38 C381 1.537(6) . ?
C38 H38 1.0000 . ?
C41 C46 1.414(7) . ?
C41 C42 1.419(6) . ?
C42 C43 1.382(8) . ?
C42 C47 1.516(7) . ?
C43 C44 1.367(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(9) . ?
C45 H45 0.9500 . ?
C46 C48 1.531(6) . ?
C47 C472 1.533(6) . ?
C47 C471 1.537(7) . ?
C47 H47 1.0000 . ?
C48 C482 1.533(7) . ?
C48 C481 1.541(6) . ?
C48 H48 1.0000 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru O2 94.76(13) . . ?
N1 Ru N2 171.26(12) . . ?
O2 Ru N2 78.16(14) . . ?
N1 Ru O1 78.57(11) . . ?
O2 Ru O1 170.85(13) . . ?
N2 Ru O1 109.01(12) . . ?
N1 Ru Cl2 98.33(10) . . ?
O2 Ru Cl2 85.32(8) . . ?
N2 Ru Cl2 86.31(11) . . ?
O1 Ru Cl2 89.43(7) . . ?
N1 Ru Cl1 91.81(9) . . ?
O2 Ru Cl1 104.33(9) . . ?
N2 Ru Cl1 85.07(11) . . ?
O1 Ru Cl1 82.32(8) . . ?
Cl2 Ru Cl1 165.43(4) . . ?
C11 O1 Ru 111.6(2) . . ?
C21 O2 Ru 114.2(3) . . ?
C12 N1 C31 118.3(3) . . ?
C12 N1 Ru 116.6(3) . . ?
C31 N1 Ru 125.1(3) . . ?
C22 N2 C41 117.7(4) . . ?
C22 N2 Ru 111.4(4) . . ?
C41 N2 Ru 130.6(3) . . ?
O1 C11 C16 124.4(3) . . ?
O1 C11 C12 117.3(3) . . ?
C16 C11 C12 118.3(3) . . ?
N1 C12 C13 125.7(3) . . ?
N1 C12 C11 112.6(3) . . ?
C13 C12 C11 121.8(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 C18 122.7(4) . . ?
C15 C14 C18 119.4(3) . . ?
C16 C15 C14 125.7(3) . . ?
C16 C15 H15 117.2 . . ?
C14 C15 H15 117.2 . . ?
C15 C16 C11 116.3(3) . . ?
C15 C16 C17 123.5(3) . . ?
C11 C16 C17 120.2(3) . . ?
C173 C17 C16 109.0(3) . . ?
C173 C17 C171 108.8(4) . . ?
C16 C17 C171 111.4(3) . . ?
C173 C17 C172 110.4(4) . . ?
C16 C17 C172 109.5(3) . . ?
C171 C17 C172 107.7(3) . . ?
C183 C18 C181 111.2(5) . . ?
C183 C18 C14 110.2(4) . . ?
C181 C18 C14 109.5(4) . . ?
C183 C18 C182 107.1(4) . . ?
C181 C18 C182 106.8(5) . . ?
C14 C18 C182 112.0(4) . . ?
O2 C21 C22 115.8(4) . . ?
O2 C21 C26 123.3(5) . . ?
C22 C21 C26 120.8(5) . . ?
N2 C22 C23 134.8(6) . . ?
N2 C22 C21 113.9(4) . . ?
C23 C22 C21 111.0(5) . . ?
N2 C22 C231 115.4(6) . . ?
C21 C22 C231 129.8(5) . . ?
C25 C26 C21 124.7(7) . . ?
C25 C26 C27 114.1(6) . . ?
C21 C26 C27 120.6(5) . . ?
C21 C26 C251 105.3(6) . . ?
C27 C26 C251 133.8(5) . . ?
C26 C27 C273 109.8(5) . . ?
C26 C27 C272 109.4(5) . . ?
C273 C27 C272 110.4(6) . . ?
C26 C27 C271 112.0(6) . . ?
C273 C27 C271 107.9(4) . . ?
C272 C27 C271 107.3(5) . . ?
C22 C23 C24 126.5(7) . . ?
C22 C23 H23 116.8 . . ?
C24 C23 H23 116.8 . . ?
C23 C24 C25 119.8(7) . . ?
C23 C24 C28 121.9(8) . . ?
C25 C24 C28 118.3(7) . . ?
C26 C25 C24 116.9(8) . . ?
C26 C25 H25 121.6 . . ?
C24 C25 H25 121.6 . . ?
C281 C28 C24 113.1(7) . . ?
C281 C28 C282 108.4(9) . . ?
C24 C28 C282 108.8(7) . . ?
C281 C28 C283 109.7(8) . . ?
C24 C28 C283 107.3(8) . . ?
C282 C28 C283 109.4(9) . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C241 C231 C22 110.7(8) . . ?
C241 C231 H231 124.6 . . ?
C22 C231 H231 124.6 . . ?
C231 C241 C251 119.0(9) . . ?
C231 C241 C29 121.5(9) . . ?
C251 C241 C29 119.4(9) . . ?
C241 C251 C26 133.4(8) . . ?
C241 C251 H251 113.3 . . ?
C26 C251 H251 113.3 . . ?
C291 C29 C293 109.8(10) . . ?
C291 C29 C241 112.5(9) . . ?
C293 C29 C241 108.1(10) . . ?
C291 C29 C292 108.2(11) . . ?
C293 C29 C292 110.4(11) . . ?
C241 C29 C292 107.8(8) . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C29 C293 H29G 109.5 . . ?
C29 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C29 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C36 C31 C32 122.9(5) . . ?
C36 C31 N1 119.8(4) . . ?
C32 C31 N1 117.3(4) . . ?
C33 C32 C31 117.1(6) . . ?
C33 C32 C37 119.7(6) . . ?
C31 C32 C37 123.0(4) . . ?
C34 C33 C32 121.0(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 121.2(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 116.3(6) . . ?
C31 C36 C38 122.0(4) . . ?
C35 C36 C38 121.6(5) . . ?
C32 C37 C371 111.2(6) . . ?
C32 C37 C372 112.5(5) . . ?
C371 C37 C372 110.0(5) . . ?
C32 C37 H37 107.6 . . ?
C371 C37 H37 107.6 . . ?
C372 C37 H37 107.6 . . ?
C36 C38 C382 113.0(4) . . ?
C36 C38 C381 109.9(5) . . ?
C382 C38 C381 110.9(4) . . ?
C36 C38 H38 107.6 . . ?
C382 C38 H38 107.6 . . ?
C381 C38 H38 107.6 . . ?
C46 C41 C42 120.1(5) . . ?
C46 C41 N2 120.5(4) . . ?
C42 C41 N2 119.4(4) . . ?
C43 C42 C41 118.4(5) . . ?
C43 C42 C47 120.5(4) . . ?
C41 C42 C47 120.9(5) . . ?
C44 C43 C42 121.6(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 118.5(5) . . ?
C45 C46 C48 118.3(5) . . ?
C41 C46 C48 123.2(5) . . ?
C42 C47 C472 113.4(5) . . ?
C42 C47 C471 110.3(4) . . ?
C472 C47 C471 109.6(4) . . ?
C42 C47 H47 107.8 . . ?
C472 C47 H47 107.8 . . ?
C471 C47 H47 107.8 . . ?
C46 C48 C482 110.7(5) . . ?
C46 C48 C481 111.1(4) . . ?
C482 C48 C481 109.4(4) . . ?
C46 C48 H48 108.6 . . ?
C482 C48 H48 108.6 . . ?
C481 C48 H48 108.6 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_prha_2_92
_database_code_depnum_ccdc_archive 'CCDC 2270334'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
trans-bis(N-2'-(3,5,3",5"-tetrakis(trifluoromethyl-
terphenyl)-4,6-di-tert-butyl-2-iminobenzoquinone)
ruthenium dichloride
;
_chemical_name_common            trans-(CF3Tio)2RuCl2
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H58 Cl2 F24 N2 O2 Ru'
_chemical_formula_sum            'C72 H58 Cl2 F24 N2 O2 Ru'
_chemical_formula_weight         1611.17

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'
F F 0.0171 0.0103 '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                   13.2962(13)
_cell_length_b                   13.5768(14)
_cell_length_c                   21.676(2)
_cell_angle_alpha                76.1839(15)
_cell_angle_beta                 82.2455(15)
_cell_angle_gamma                68.8954(14)
_cell_volume                     3539.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      4.617
_cell_measurement_theta_max      59.240

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
;
Slow diffusion of acetonitrile into dichloromethane
from a layered solution.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58028
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.643
_diffrn_reflns_theta_max         29.804
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19265
_reflns_number_gt                15573
_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       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2012/2 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
The trifluoromethyl groups in C318, C417, C418 and C427 were
disordered and were found to be related through rotation.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+2.3566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19265
_refine_ls_number_parameters     1200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Ru Ru 0.68990(2) 0.77836(2) 0.73754(2) 0.01688(4) Uani 1 1 d . . . . .
O1 O 0.70073(11) 0.78330(12) 0.64147(6) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.68300(10) 0.75818(10) 0.83017(6) 0.0208(3) Uani 1 1 d . . . . .
N1 N 0.57775(12) 0.71899(12) 0.73105(7) 0.0177(3) Uani 1 1 d . . . . .
N2 N 0.80392(11) 0.84552(12) 0.75042(7) 0.0167(3) Uani 1 1 d . . . . .
Cl1 Cl 0.82984(4) 0.61516(4) 0.74800(3) 0.03036(11) Uani 1 1 d . . . . .
Cl2 Cl 0.56924(4) 0.95267(4) 0.70950(3) 0.03184(11) Uani 1 1 d . . . . .
C11 C 0.61948(15) 0.77173(15) 0.62306(8) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.54777(14) 0.73369(14) 0.67203(8) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.46122(15) 0.70917(15) 0.65543(9) 0.0206(4) Uani 1 1 d . . . . .
H13 H 0.4170(16) 0.6832(16) 0.6884(10) 0.017(5) Uiso 1 1 d . . . . .
C14 C 0.44330(15) 0.72439(15) 0.59292(9) 0.0215(4) Uani 1 1 d . . . . .
C15 C 0.51371(16) 0.76425(16) 0.54529(9) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.4993(17) 0.7726(17) 0.5037(11) 0.025(6) Uiso 1 1 d . . . . .
C16 C 0.59946(15) 0.78844(15) 0.55698(8) 0.0215(4) Uani 1 1 d . . . . .
C17 C 0.67322(17) 0.82872(18) 0.50449(9) 0.0280(4) Uani 1 1 d . . . . .
C171 C 0.6348(3) 0.8437(3) 0.43842(11) 0.0508(7) Uani 1 1 d . . . . .
H17A H 0.681(2) 0.870(2) 0.4069(15) 0.062(9) Uiso 1 1 d . . . . .
H17B H 0.563(3) 0.894(2) 0.4339(13) 0.053(8) Uiso 1 1 d . . . . .
H17C H 0.631(3) 0.777(3) 0.4294(14) 0.064(10) Uiso 1 1 d . . . . .
C172 C 0.7876(2) 0.7455(2) 0.50852(12) 0.0408(6) Uani 1 1 d . . . . .
H17D H 0.608(3) 0.988(3) 0.5096(16) 0.072(11) Uiso 1 1 d . . . . .
H17E H 0.722(2) 0.961(2) 0.4790(14) 0.057(8) Uiso 1 1 d . . . . .
H17F H 0.702(2) 0.932(2) 0.5529(14) 0.048(8) Uiso 1 1 d . . . . .
C173 C 0.6753(3) 0.9372(2) 0.51249(13) 0.0446(6) Uani 1 1 d . . . . .
H17G H 0.836(2) 0.770(2) 0.4759(14) 0.055(8) Uiso 1 1 d . . . . .
H17H H 0.786(2) 0.678(3) 0.5019(14) 0.058(9) Uiso 1 1 d . . . . .
H17I H 0.815(2) 0.732(2) 0.5485(14) 0.049(8) Uiso 1 1 d . . . . .
C18 C 0.35472(16) 0.69613(16) 0.57120(9) 0.0257(4) Uani 1 1 d . . . . .
C181 C 0.4091(2) 0.5986(2) 0.53973(13) 0.0400(5) Uani 1 1 d . . . . .
H18A H 0.454(2) 0.615(2) 0.5036(14) 0.053(8) Uiso 1 1 d . . . . .
H18B H 0.355(2) 0.575(2) 0.5293(13) 0.047(7) Uiso 1 1 d . . . . .
H18C H 0.455(2) 0.538(2) 0.5683(14) 0.057(9) Uiso 1 1 d . . . . .
C182 C 0.2859(2) 0.7908(2) 0.52318(13) 0.0403(6) Uani 1 1 d . . . . .
H18D H 0.233(2) 0.771(2) 0.5111(12) 0.044(7) Uiso 1 1 d . . . . .
H18E H 0.329(2) 0.812(2) 0.4843(14) 0.057(8) Uiso 1 1 d . . . . .
H18F H 0.253(2) 0.852(2) 0.5410(13) 0.045(8) Uiso 1 1 d . . . . .
C183 C 0.2804(2) 0.6671(2) 0.62691(12) 0.0380(5) Uani 1 1 d . . . . .
H18G H 0.225(2) 0.649(2) 0.6130(13) 0.050(8) Uiso 1 1 d . . . . .
H18H H 0.316(2) 0.607(2) 0.6561(12) 0.040(7) Uiso 1 1 d . . . . .
H18I H 0.244(2) 0.724(2) 0.6484(13) 0.047(8) Uiso 1 1 d . . . . .
C21 C 0.76202(14) 0.76783(14) 0.85413(8) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.82962(14) 0.82023(14) 0.81034(8) 0.0182(3) Uani 1 1 d . . . . .
C23 C 0.91336(15) 0.84068(15) 0.83484(9) 0.0206(4) Uani 1 1 d . . . . .
H23 H 0.9541(16) 0.8736(16) 0.8072(10) 0.016(5) Uiso 1 1 d . . . . .
C24 C 0.93209(15) 0.80641(15) 0.89794(9) 0.0228(4) Uani 1 1 d . . . . .
C25 C 0.86609(17) 0.75068(17) 0.93935(9) 0.0261(4) Uani 1 1 d . . . . .
H25 H 0.8829(18) 0.7248(18) 0.9834(11) 0.026(6) Uiso 1 1 d . . . . .
C26 C 0.78395(16) 0.72968(15) 0.92033(8) 0.0230(4) Uani 1 1 d . . . . .
C27 C 0.71968(18) 0.66481(18) 0.96484(9) 0.0300(4) Uani 1 1 d . . . . .
C271 C 0.7362(3) 0.5632(2) 0.93987(12) 0.0420(6) Uani 1 1 d . . . . .
H27A H 0.699(2) 0.521(2) 0.9684(14) 0.056(8) Uiso 1 1 d . . . . .
H27B H 0.811(3) 0.522(2) 0.9351(14) 0.061(9) Uiso 1 1 d . . . . .
H27C H 0.709(2) 0.582(2) 0.8984(13) 0.047(7) Uiso 1 1 d . . . . .
C272 C 0.5999(2) 0.7316(3) 0.96748(13) 0.0486(7) Uani 1 1 d . . . . .
H27D H 0.590(2) 0.799(3) 0.9781(14) 0.059(9) Uiso 1 1 d . . . . .
H27E H 0.559(2) 0.695(2) 0.9988(14) 0.058(8) Uiso 1 1 d . . . . .
H27F H 0.568(2) 0.752(2) 0.9231(15) 0.062(9) Uiso 1 1 d . . . . .
C273 C 0.7598(3) 0.6290(3) 1.03222(11) 0.0521(8) Uani 1 1 d . . . . .
H27G H 0.720(3) 0.590(3) 1.0588(15) 0.065(9) Uiso 1 1 d . . . . .
H27H H 0.838(3) 0.581(3) 1.0314(15) 0.072(11) Uiso 1 1 d . . . . .
H27I H 0.752(3) 0.687(3) 1.0507(15) 0.067(10) Uiso 1 1 d . . . . .
C28 C 1.02079(17) 0.82311(17) 0.92800(10) 0.0294(4) Uani 1 1 d . . . . .
C281 C 1.0848(3) 0.8817(3) 0.87911(14) 0.0508(7) Uani 1 1 d . . . . .
H28A H 1.139(2) 0.891(2) 0.9003(14) 0.058(8) Uiso 1 1 d . . . . .
H28B H 1.037(3) 0.950(3) 0.8606(15) 0.067(10) Uiso 1 1 d . . . . .
H28C H 1.119(2) 0.842(3) 0.8447(15) 0.062(9) Uiso 1 1 d . . . . .
C282 C 1.0992(2) 0.7134(2) 0.95910(13) 0.0409(6) Uani 1 1 d . . . . .
H28D H 1.064(2) 0.676(2) 0.9912(13) 0.048(8) Uiso 1 1 d . . . . .
H28E H 1.132(2) 0.673(2) 0.9280(14) 0.051(8) Uiso 1 1 d . . . . .
H28F H 1.158(2) 0.726(2) 0.9783(12) 0.046(7) Uiso 1 1 d . . . . .
C283 C 0.9685(3) 0.8894(3) 0.97932(15) 0.0496(7) Uani 1 1 d . . . . .
H28G H 0.929(3) 0.857(3) 1.0121(16) 0.069(10) Uiso 1 1 d . . . . .
H28H H 0.919(2) 0.958(3) 0.9617(14) 0.057(9) Uiso 1 1 d . . . . .
H28I H 1.025(2) 0.898(2) 1.0007(13) 0.052(8) Uiso 1 1 d . . . . .
C31 C 0.52770(14) 0.66384(15) 0.78491(8) 0.0195(3) Uani 1 1 d . . . . .
C32 C 0.44029(15) 0.72412(16) 0.81980(9) 0.0244(4) Uani 1 1 d . . . . .
C33 C 0.40065(18) 0.67103(19) 0.87570(11) 0.0335(5) Uani 1 1 d . . . . .
H33 H 0.344(2) 0.714(2) 0.8983(12) 0.036(7) Uiso 1 1 d . . . . .
C34 C 0.44520(19) 0.56072(19) 0.89632(11) 0.0370(5) Uani 1 1 d . . . . .
H34 H 0.415(2) 0.527(2) 0.9330(14) 0.055(8) Uiso 1 1 d . . . . .
C35 C 0.52897(18) 0.50210(18) 0.86094(10) 0.0315(4) Uani 1 1 d . . . . .
H35 H 0.5594(19) 0.425(2) 0.8744(11) 0.036(6) Uiso 1 1 d . . . . .
C36 C 0.57222(15) 0.55120(15) 0.80499(9) 0.0224(4) Uani 1 1 d . . . . .
C41 C 0.85497(14) 0.90584(15) 0.70032(8) 0.0187(3) Uani 1 1 d . . . . .
C42 C 0.94066(15) 0.85038(15) 0.66205(8) 0.0208(4) Uani 1 1 d . . . . .
C43 C 0.97787(17) 0.90912(18) 0.60768(9) 0.0295(4) Uani 1 1 d . . . . .
H43 H 1.0380(18) 0.8723(18) 0.5827(11) 0.027(6) Uiso 1 1 d . . . . .
C44 C 0.93402(19) 1.01981(19) 0.59169(10) 0.0357(5) Uani 1 1 d . . . . .
H44 H 0.961(2) 1.061(2) 0.5567(12) 0.041(7) Uiso 1 1 d . . . . .
C45 C 0.85266(18) 1.07395(18) 0.63071(10) 0.0316(4) Uani 1 1 d . . . . .
H45 H 0.8226(19) 1.151(2) 0.6207(11) 0.035(6) Uiso 1 1 d . . . . .
C46 C 0.81189(15) 1.01931(15) 0.68550(9) 0.0230(4) Uani 1 1 d . . . . .
C311 C 0.38289(15) 0.84283(16) 0.80078(9) 0.0260(4) Uani 1 1 d . . . . .
C312 C 0.38888(17) 0.91153(18) 0.83727(11) 0.0320(4) Uani 1 1 d . . . . .
H312 H 0.436(2) 0.887(2) 0.8725(12) 0.039(7) Uiso 1 1 d . . . . .
C313 C 0.32390(18) 1.01969(18) 0.82529(12) 0.0364(5) Uani 1 1 d . . . . .
C314 C 0.25222(19) 1.06047(19) 0.77742(12) 0.0374(5) Uani 1 1 d . . . . .
H314 H 0.206(2) 1.133(2) 0.7700(13) 0.053(8) Uiso 1 1 d . . . . .
C315 C 0.24556(17) 0.99224(18) 0.74138(10) 0.0329(5) Uani 1 1 d . . . . .
C316 C 0.31071(17) 0.88408(18) 0.75269(10) 0.0296(4) Uani 1 1 d . . . . .
H316 H 0.3023(19) 0.837(2) 0.7292(12) 0.036(6) Uiso 1 1 d . . . . .
C317 C 0.1609(2) 1.0304(2) 0.69376(12) 0.0449(6) Uani 1 1 d . . . . .
F31A F 0.12636(16) 1.13690(14) 0.67293(9) 0.0769(6) Uani 1 1 d . . . . .
F31B F 0.07417(13) 1.00462(18) 0.71806(8) 0.0752(6) Uani 1 1 d . . . . .
F31C F 0.19519(14) 0.98799(15) 0.64226(7) 0.0640(5) Uani 1 1 d . . . . .
C318 C 0.3278(3) 1.0896(2) 0.86786(16) 0.0553(7) Uani 1 1 d . . . . .
F31D F 0.2726(6) 1.0784(6) 0.9199(2) 0.127(2) Uani 0.755(3) 1 d . . P A 1
F31E F 0.4286(3) 1.0679(4) 0.8838(3) 0.1055(14) Uani 0.755(3) 1 d . . P A 1
F31F F 0.3002(6) 1.1927(2) 0.8403(2) 0.1172(19) Uani 0.755(3) 1 d . . P A 1
F31J F 0.378(2) 1.147(2) 0.8516(8) 0.127(2) Uani 0.245(3) 1 d . . P A 2
F31K F 0.2271(9) 1.1613(13) 0.8778(10) 0.1055(14) Uani 0.245(3) 1 d . . P A 2
F31L F 0.352(2) 1.0428(8) 0.9235(8) 0.1172(19) Uani 0.245(3) 1 d . . P A 2
C321 C 0.66586(16) 0.47976(15) 0.77179(9) 0.0238(4) Uani 1 1 d . . . . .
C322 C 0.66730(17) 0.47642(16) 0.70846(10) 0.0263(4) Uani 1 1 d . . . . .
H322 H 0.606(2) 0.525(2) 0.6839(11) 0.036(6) Uiso 1 1 d . . . . .
C323 C 0.75683(18) 0.40873(16) 0.67980(10) 0.0293(4) Uani 1 1 d . . . . .
C324 C 0.84501(19) 0.34206(18) 0.71413(11) 0.0333(5) Uani 1 1 d . . . . .
H324 H 0.903(2) 0.299(2) 0.6955(12) 0.045(7) Uiso 1 1 d . . . . .
C325 C 0.84283(18) 0.34321(17) 0.77811(11) 0.0329(5) Uani 1 1 d . . . . .
C326 C 0.75449(17) 0.41045(16) 0.80685(10) 0.0283(4) Uani 1 1 d . . . . .
H326 H 0.7562(19) 0.4137(19) 0.8468(12) 0.033(6) Uiso 1 1 d . . . . .
C327 C 0.9400(2) 0.2730(2) 0.81479(13) 0.0500(7) Uani 1 1 d . . . . .
F32A F 1.02799(14) 0.29540(19) 0.78996(11) 0.0910(7) Uani 1 1 d . . . . .
F32B F 0.92878(17) 0.2791(2) 0.87448(9) 0.1113(10) Uani 1 1 d . . . . .
F32C F 0.96588(17) 0.16998(15) 0.81354(11) 0.0912(7) Uani 1 1 d . . . . .
C328 C 0.7540(2) 0.40933(19) 0.61090(11) 0.0393(5) Uani 1 1 d . . . . .
F32D F 0.68082(16) 0.36767(16) 0.60204(8) 0.0683(5) Uani 1 1 d . . . . .
F32E F 0.84598(15) 0.34981(15) 0.58655(8) 0.0652(5) Uani 1 1 d . . . . .
F32F F 0.72562(19) 0.50718(13) 0.57532(7) 0.0749(6) Uani 1 1 d . . . . .
C411 C 0.99735(14) 0.73135(15) 0.67663(8) 0.0212(4) Uani 1 1 d . . . . .
C412 C 1.00490(16) 0.66936(17) 0.63260(9) 0.0253(4) Uani 1 1 d . . . . .
H412 H 0.9731(18) 0.7003(18) 0.5947(11) 0.029(6) Uiso 1 1 d . . . . .
C413 C 1.06091(16) 0.55942(17) 0.64573(10) 0.0286(4) Uani 1 1 d . . . . .
C414 C 1.11028(17) 0.50861(18) 0.70237(10) 0.0304(4) Uani 1 1 d . . . . .
H414 H 1.146(2) 0.436(2) 0.7112(12) 0.040(7) Uiso 1 1 d . . . . .
C415 C 1.10481(17) 0.57069(17) 0.74564(10) 0.0294(4) Uani 1 1 d . . . . .
C416 C 1.04987(16) 0.68057(16) 0.73297(9) 0.0247(4) Uani 1 1 d . . . . .
H416 H 1.0498(18) 0.7225(18) 0.7623(11) 0.029(6) Uiso 1 1 d . . . . .
C417 C 1.1567(2) 0.5203(2) 0.80742(12) 0.0498(7) Uani 1 1 d . . . . .
F41A F 1.0865(3) 0.5400(3) 0.85641(9) 0.0984(11) Uani 0.880(3) 1 d . . P B 1
F41B F 1.2307(3) 0.5599(3) 0.81406(17) 0.1104(12) Uani 0.880(3) 1 d . . P B 1
F41C F 1.2045(3) 0.41567(17) 0.81649(12) 0.0865(11) Uani 0.880(3) 1 d . . P B 1
F41I F 1.154(3) 0.5745(14) 0.8424(10) 0.0865(11) Uani 0.120(3) 1 d . . P B 2
F41H F 1.117(2) 0.441(2) 0.8393(12) 0.1104(12) Uani 0.120(3) 1 d . . P B 2
F41G F 1.2544(19) 0.463(3) 0.8009(7) 0.0984(11) Uani 0.120(3) 1 d . . P B 2
C418 C 1.0695(2) 0.4938(2) 0.59750(13) 0.0457(6) Uani 1 1 d . . . . .
F41D F 1.0678(6) 0.3985(4) 0.61948(19) 0.0900(14) Uani 0.628(4) 1 d . . P C 1
F41E F 1.1683(5) 0.4747(6) 0.5658(3) 0.1022(15) Uani 0.628(4) 1 d . . P C 1
F41F F 1.0049(7) 0.5384(5) 0.5532(4) 0.146(3) Uani 0.628(4) 1 d . . P C 1
F41J F 1.0873(12) 0.5343(7) 0.5426(3) 0.0900(14) Uani 0.372(4) 1 d . . P C 2
F41K F 0.9698(7) 0.4895(9) 0.5945(5) 0.1022(15) Uani 0.372(4) 1 d . . P C 2
F41L F 1.1314(11) 0.3966(9) 0.6131(6) 0.146(3) Uani 0.372(4) 1 d . . P C 2
C421 C 0.72404(16) 1.08688(15) 0.72358(9) 0.0253(4) Uani 1 1 d . . . . .
C422 C 0.63277(18) 1.16215(17) 0.69326(11) 0.0306(4) Uani 1 1 d . . . . .
H422 H 0.6219(18) 1.1650(18) 0.6509(11) 0.030(6) Uiso 1 1 d . . . . .
C423 C 0.55218(18) 1.22987(17) 0.72626(12) 0.0366(5) Uani 1 1 d . . . . .
C424 C 0.5600(2) 1.22471(19) 0.79021(13) 0.0397(5) Uani 1 1 d . . . . .
H424 H 0.506(2) 1.268(2) 0.8123(12) 0.042(7) Uiso 1 1 d . . . . .
C425 C 0.6503(2) 1.15082(18) 0.82040(11) 0.0360(5) Uani 1 1 d . . . . .
C426 C 0.73235(18) 1.08316(16) 0.78724(10) 0.0291(4) Uani 1 1 d . . . . .
H426 H 0.7958(19) 1.0366(19) 0.8079(11) 0.031(6) Uiso 1 1 d . . . . .
C427 C 0.6617(3) 1.1413(2) 0.88908(13) 0.0507(7) Uani 1 1 d . . . . .
F42A F 0.6716(4) 1.0452(2) 0.92235(10) 0.0912(10) Uani 0.861(3) 1 d . . P D 1
F42B F 0.5804(3) 1.2104(3) 0.91509(11) 0.1011(12) Uani 0.861(3) 1 d . . P D 1
F42C F 0.7499(3) 1.1591(4) 0.89871(11) 0.1009(11) Uani 0.861(3) 1 d . . P D 1
F42G F 0.661(3) 1.2232(15) 0.9060(7) 0.0912(10) Uani 0.139(3) 1 d . . P D 2
F42H F 0.741(2) 1.067(2) 0.9163(8) 0.1011(12) Uani 0.139(3) 1 d . . P D 2
F42I F 0.581(2) 1.121(3) 0.9280(7) 0.1009(11) Uani 0.139(3) 1 d . . P D 2
C428 C 0.4537(2) 1.3080(2) 0.69340(15) 0.0535(7) Uani 1 1 d . . . . .
F42D F 0.4243(2) 1.40346(17) 0.70827(13) 0.1226(11) Uani 1 1 d . . . . .
F42E F 0.46553(14) 1.32501(16) 0.63025(9) 0.0747(6) Uani 1 1 d . . . . .
F42F F 0.36999(15) 1.2757(2) 0.70733(12) 0.1082(9) 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
Ru O2 1.9548(12) . ?
Ru N1 1.9671(14) . ?
Ru O1 2.0545(13) . ?
Ru N2 2.1069(14) . ?
Ru Cl1 2.3082(5) . ?
Ru Cl2 2.3207(5) . ?
O1 C11 1.273(2) . ?
O2 C21 1.292(2) . ?
N1 C12 1.339(2) . ?
N1 C31 1.448(2) . ?
N2 C22 1.321(2) . ?
N2 C41 1.445(2) . ?
C11 C16 1.442(2) . ?
C11 C12 1.457(2) . ?
C12 C13 1.418(2) . ?
C13 C14 1.361(3) . ?
C13 H13 0.95(2) . ?
C14 C15 1.440(3) . ?
C14 C18 1.522(3) . ?
C15 C16 1.364(3) . ?
C15 H15 0.92(2) . ?
C16 C17 1.531(3) . ?
C17 C171 1.529(3) . ?
C17 C172 1.532(3) . ?
C17 C173 1.533(3) . ?
C171 H17A 0.95(3) . ?
C171 H17B 0.95(3) . ?
C171 H17C 0.99(3) . ?
C172 H17G 0.97(3) . ?
C172 H17H 0.97(3) . ?
C172 H17I 0.94(3) . ?
C173 H17D 0.92(3) . ?
C173 H17E 0.97(3) . ?
C173 H17F 0.96(3) . ?
C18 C183 1.524(3) . ?
C18 C182 1.531(3) . ?
C18 C181 1.533(3) . ?
C181 H18A 0.95(3) . ?
C181 H18B 0.96(3) . ?
C181 H18C 0.96(3) . ?
C182 H18D 0.93(3) . ?
C182 H18E 0.99(3) . ?
C182 H18F 0.94(3) . ?
C183 H18G 0.96(3) . ?
C183 H18H 0.92(3) . ?
C183 H18I 0.94(3) . ?
C21 C26 1.436(2) . ?
C21 C22 1.457(2) . ?
C22 C23 1.432(2) . ?
C23 C24 1.361(3) . ?
C23 H23 0.90(2) . ?
C24 C25 1.446(3) . ?
C24 C28 1.529(3) . ?
C25 C26 1.359(3) . ?
C25 H25 0.96(2) . ?
C26 C27 1.533(3) . ?
C27 C272 1.524(4) . ?
C27 C273 1.529(3) . ?
C27 C271 1.533(3) . ?
C271 H27A 0.96(3) . ?
C271 H27B 0.96(3) . ?
C271 H27C 0.96(3) . ?
C272 H27D 0.96(3) . ?
C272 H27E 0.97(3) . ?
C272 H27F 1.04(3) . ?
C273 H27G 0.93(3) . ?
C273 H27H 1.01(3) . ?
C273 H27I 0.94(3) . ?
C28 C281 1.524(3) . ?
C28 C283 1.533(3) . ?
C28 C282 1.533(3) . ?
C281 H28A 0.96(3) . ?
C281 H28B 0.94(3) . ?
C281 H28C 0.99(3) . ?
C282 H28D 0.94(3) . ?
C282 H28E 0.93(3) . ?
C282 H28F 1.01(3) . ?
C283 H28G 0.94(3) . ?
C283 H28H 0.95(3) . ?
C283 H28I 0.99(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.396(3) . ?
C32 C311 1.494(3) . ?
C33 C34 1.381(3) . ?
C33 H33 0.94(2) . ?
C34 C35 1.373(3) . ?
C34 H34 0.94(3) . ?
C35 C36 1.396(3) . ?
C35 H35 0.96(3) . ?
C36 C321 1.494(3) . ?
C41 C42 1.407(3) . ?
C41 C46 1.408(3) . ?
C42 C43 1.395(3) . ?
C42 C411 1.491(3) . ?
C43 C44 1.376(3) . ?
C43 H43 0.95(2) . ?
C44 C45 1.380(3) . ?
C44 H44 0.94(3) . ?
C45 C46 1.396(3) . ?
C45 H45 0.96(2) . ?
C46 C421 1.489(3) . ?
C311 C312 1.387(3) . ?
C311 C316 1.388(3) . ?
C312 C313 1.391(3) . ?
C312 H312 0.97(3) . ?
C313 C314 1.380(3) . ?
C313 C318 1.491(4) . ?
C314 C315 1.378(3) . ?
C314 H314 0.95(3) . ?
C315 C316 1.391(3) . ?
C315 C317 1.496(3) . ?
C316 H316 0.95(2) . ?
C317 F31C 1.329(3) . ?
C317 F31B 1.330(3) . ?
C317 F31A 1.331(3) . ?
C318 F31J 1.168(13) . ?
C318 F31L 1.247(13) . ?
C318 F31D 1.269(4) . ?
C318 F31F 1.319(4) . ?
C318 F31E 1.340(4) . ?
C318 F31K 1.367(11) . ?
C321 C322 1.382(3) . ?
C321 C326 1.398(3) . ?
C322 C323 1.390(3) . ?
C322 H322 0.97(2) . ?
C323 C324 1.378(3) . ?
C323 C328 1.497(3) . ?
C324 C325 1.387(3) . ?
C324 H324 0.89(3) . ?
C325 C326 1.380(3) . ?
C325 C327 1.496(3) . ?
C326 H326 0.88(2) . ?
C327 F32B 1.301(3) . ?
C327 F32C 1.321(3) . ?
C327 F32A 1.327(3) . ?
C328 F32F 1.315(3) . ?
C328 F32E 1.321(3) . ?
C328 F32D 1.342(3) . ?
C411 C412 1.388(3) . ?
C411 C416 1.391(3) . ?
C412 C413 1.385(3) . ?
C412 H412 0.91(2) . ?
C413 C414 1.379(3) . ?
C413 C418 1.497(3) . ?
C414 C415 1.382(3) . ?
C414 H414 0.91(3) . ?
C415 C416 1.381(3) . ?
C415 C417 1.487(3) . ?
C416 H416 0.95(2) . ?
C417 F41I 1.17(2) . ?
C417 F41G 1.26(2) . ?
C417 F41C 1.307(3) . ?
C417 F41B 1.318(4) . ?
C417 F41A 1.326(4) . ?
C417 F41H 1.36(2) . ?
C418 F41J 1.215(7) . ?
C418 F41F 1.264(4) . ?
C418 F41L 1.270(9) . ?
C418 F41D 1.275(5) . ?
C418 F41K 1.359(8) . ?
C418 F41E 1.364(5) . ?
C421 C426 1.387(3) . ?
C421 C422 1.397(3) . ?
C422 C423 1.379(3) . ?
C422 H422 0.94(2) . ?
C423 C424 1.387(4) . ?
C423 C428 1.496(3) . ?
C424 C425 1.381(3) . ?
C424 H424 0.91(3) . ?
C425 C426 1.390(3) . ?
C425 C427 1.487(3) . ?
C426 H426 0.95(2) . ?
C427 F42G 1.249(17) . ?
C427 F42H 1.259(19) . ?
C427 F42A 1.301(4) . ?
C427 F42B 1.314(3) . ?
C427 F42C 1.330(4) . ?
C427 F42I 1.343(18) . ?
C428 F42F 1.311(4) . ?
C428 F42D 1.318(3) . ?
C428 F42E 1.330(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
O2 Ru N1 97.93(6) . . ?
O2 Ru O1 174.30(5) . . ?
N1 Ru O1 79.15(5) . . ?
O2 Ru N2 78.54(5) . . ?
N1 Ru N2 175.89(6) . . ?
O1 Ru N2 104.55(5) . . ?
O2 Ru Cl1 87.39(4) . . ?
N1 Ru Cl1 95.32(5) . . ?
O1 Ru Cl1 88.01(4) . . ?
N2 Ru Cl1 86.66(4) . . ?
O2 Ru Cl2 101.36(4) . . ?
N1 Ru Cl2 90.56(5) . . ?
O1 Ru Cl2 83.63(4) . . ?
N2 Ru Cl2 88.10(4) . . ?
Cl1 Ru Cl2 168.707(19) . . ?
C11 O1 Ru 112.44(11) . . ?
C21 O2 Ru 116.06(11) . . ?
C12 N1 C31 120.40(14) . . ?
C12 N1 Ru 115.31(11) . . ?
C31 N1 Ru 124.29(11) . . ?
C22 N2 C41 122.71(14) . . ?
C22 N2 Ru 111.75(11) . . ?
C41 N2 Ru 125.42(11) . . ?
O1 C11 C16 123.24(16) . . ?
O1 C11 C12 117.24(15) . . ?
C16 C11 C12 119.43(16) . . ?
N1 C12 C13 126.16(16) . . ?
N1 C12 C11 112.91(15) . . ?
C13 C12 C11 120.79(16) . . ?
C14 C13 C12 119.41(17) . . ?
C14 C13 H13 121.8(12) . . ?
C12 C13 H13 118.7(12) . . ?
C13 C14 C15 118.89(17) . . ?
C13 C14 C18 122.58(17) . . ?
C15 C14 C18 118.48(16) . . ?
C16 C15 C14 125.56(17) . . ?
C16 C15 H15 118.3(14) . . ?
C14 C15 H15 116.1(14) . . ?
C15 C16 C11 115.89(16) . . ?
C15 C16 C17 123.51(16) . . ?
C11 C16 C17 120.59(16) . . ?
C171 C17 C16 111.47(17) . . ?
C171 C17 C172 108.0(2) . . ?
C16 C17 C172 109.18(18) . . ?
C171 C17 C173 108.5(2) . . ?
C16 C17 C173 109.97(18) . . ?
C172 C17 C173 109.7(2) . . ?
C17 C171 H17A 109.6(18) . . ?
C17 C171 H17B 111.1(18) . . ?
H17A C171 H17B 109(2) . . ?
C17 C171 H17C 113.6(18) . . ?
H17A C171 H17C 109(3) . . ?
H17B C171 H17C 105(3) . . ?
C17 C172 H17G 110.5(17) . . ?
C17 C172 H17H 109.5(18) . . ?
H17G C172 H17H 108(2) . . ?
C17 C172 H17I 111.4(17) . . ?
H17G C172 H17I 109(2) . . ?
H17H C172 H17I 108(2) . . ?
C17 C173 H17D 111(2) . . ?
C17 C173 H17E 108.8(17) . . ?
H17D C173 H17E 109(3) . . ?
C17 C173 H17F 112.1(16) . . ?
H17D C173 H17F 108(3) . . ?
H17E C173 H17F 108(2) . . ?
C14 C18 C183 111.63(16) . . ?
C14 C18 C182 110.86(17) . . ?
C183 C18 C182 108.2(2) . . ?
C14 C18 C181 107.81(17) . . ?
C183 C18 C181 108.9(2) . . ?
C182 C18 C181 109.4(2) . . ?
C18 C181 H18A 110.8(17) . . ?
C18 C181 H18B 109.3(16) . . ?
H18A C181 H18B 112(2) . . ?
C18 C181 H18C 111.6(18) . . ?
H18A C181 H18C 107(2) . . ?
H18B C181 H18C 106(2) . . ?
C18 C182 H18D 108.4(16) . . ?
C18 C182 H18E 112.6(17) . . ?
H18D C182 H18E 108(2) . . ?
C18 C182 H18F 111.2(17) . . ?
H18D C182 H18F 109(2) . . ?
H18E C182 H18F 107(2) . . ?
C18 C183 H18G 111.2(16) . . ?
C18 C183 H18H 112.6(16) . . ?
H18G C183 H18H 105(2) . . ?
C18 C183 H18I 113.1(17) . . ?
H18G C183 H18I 106(2) . . ?
H18H C183 H18I 109(2) . . ?
O2 C21 C26 122.84(16) . . ?
O2 C21 C22 116.60(15) . . ?
C26 C21 C22 120.56(16) . . ?
N2 C22 C23 126.82(16) . . ?
N2 C22 C21 113.96(15) . . ?
C23 C22 C21 119.21(15) . . ?
C24 C23 C22 119.75(17) . . ?
C24 C23 H23 122.1(13) . . ?
C22 C23 H23 118.1(13) . . ?
C23 C24 C25 119.26(17) . . ?
C23 C24 C28 123.32(18) . . ?
C25 C24 C28 117.42(16) . . ?
C26 C25 C24 124.82(17) . . ?
C26 C25 H25 117.6(13) . . ?
C24 C25 H25 117.6(13) . . ?
C25 C26 C21 116.25(17) . . ?
C25 C26 C27 123.42(17) . . ?
C21 C26 C27 120.27(16) . . ?
C272 C27 C273 108.9(2) . . ?
C272 C27 C26 110.73(19) . . ?
C273 C27 C26 111.07(18) . . ?
C272 C27 C271 109.7(2) . . ?
C273 C27 C271 107.9(2) . . ?
C26 C27 C271 108.53(17) . . ?
C27 C271 H27A 109.0(17) . . ?
C27 C271 H27B 111.4(19) . . ?
H27A C271 H27B 111(2) . . ?
C27 C271 H27C 110.9(16) . . ?
H27A C271 H27C 109(2) . . ?
H27B C271 H27C 106(2) . . ?
C27 C272 H27D 109.9(18) . . ?
C27 C272 H27E 111.8(18) . . ?
H27D C272 H27E 108(2) . . ?
C27 C272 H27F 111.1(17) . . ?
H27D C272 H27F 105(2) . . ?
H27E C272 H27F 111(2) . . ?
C27 C273 H27G 110.2(19) . . ?
C27 C273 H27H 109.5(19) . . ?
H27G C273 H27H 108(3) . . ?
C27 C273 H27I 113(2) . . ?
H27G C273 H27I 106(3) . . ?
H27H C273 H27I 110(3) . . ?
C281 C28 C24 112.03(17) . . ?
C281 C28 C283 109.2(2) . . ?
C24 C28 C283 108.66(19) . . ?
C281 C28 C282 108.3(2) . . ?
C24 C28 C282 109.65(18) . . ?
C283 C28 C282 108.9(2) . . ?
C28 C281 H28A 109.0(17) . . ?
C28 C281 H28B 109(2) . . ?
H28A C281 H28B 109(3) . . ?
C28 C281 H28C 111.9(18) . . ?
H28A C281 H28C 110(2) . . ?
H28B C281 H28C 108(3) . . ?
C28 C282 H28D 111.5(17) . . ?
C28 C282 H28E 109.2(18) . . ?
H28D C282 H28E 111(2) . . ?
C28 C282 H28F 108.5(15) . . ?
H28D C282 H28F 109(2) . . ?
H28E C282 H28F 108(2) . . ?
C28 C283 H28G 114(2) . . ?
C28 C283 H28H 111.2(18) . . ?
H28G C283 H28H 106(3) . . ?
C28 C283 H28I 109.8(16) . . ?
H28G C283 H28I 105(3) . . ?
H28H C283 H28I 110(2) . . ?
C32 C31 C36 120.29(17) . . ?
C32 C31 N1 119.59(16) . . ?
C36 C31 N1 119.92(16) . . ?
C33 C32 C31 118.97(19) . . ?
C33 C32 C311 116.32(18) . . ?
C31 C32 C311 124.69(17) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 122.5(15) . . ?
C32 C33 H33 116.5(15) . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 121.1(18) . . ?
C33 C34 H34 119.2(17) . . ?
C34 C35 C36 121.8(2) . . ?
C34 C35 H35 120.1(15) . . ?
C36 C35 H35 118.1(15) . . ?
C35 C36 C31 118.37(18) . . ?
C35 C36 C321 117.02(17) . . ?
C31 C36 C321 124.58(17) . . ?
C42 C41 C46 120.04(16) . . ?
C42 C41 N2 119.46(16) . . ?
C46 C41 N2 120.14(16) . . ?
C43 C42 C41 118.98(18) . . ?
C43 C42 C411 116.97(17) . . ?
C41 C42 C411 124.03(16) . . ?
C44 C43 C42 121.4(2) . . ?
C44 C43 H43 119.3(14) . . ?
C42 C43 H43 119.2(14) . . ?
C43 C44 C45 119.31(19) . . ?
C43 C44 H44 122.3(16) . . ?
C45 C44 H44 118.3(16) . . ?
C44 C45 C46 121.8(2) . . ?
C44 C45 H45 120.2(14) . . ?
C46 C45 H45 118.0(14) . . ?
C45 C46 C41 118.43(18) . . ?
C45 C46 C421 116.64(17) . . ?
C41 C46 C421 124.92(16) . . ?
C312 C311 C316 118.71(19) . . ?
C312 C311 C32 119.90(19) . . ?
C316 C311 C32 120.70(18) . . ?
C311 C312 C313 120.2(2) . . ?
C311 C312 H312 122.4(15) . . ?
C313 C312 H312 117.4(15) . . ?
C314 C313 C312 120.9(2) . . ?
C314 C313 C318 120.2(2) . . ?
C312 C313 C318 118.7(2) . . ?
C315 C314 C313 119.0(2) . . ?
C315 C314 H314 119.5(17) . . ?
C313 C314 H314 121.5(17) . . ?
C314 C315 C316 120.6(2) . . ?
C314 C315 C317 120.5(2) . . ?
C316 C315 C317 118.6(2) . . ?
C311 C316 C315 120.6(2) . . ?
C311 C316 H316 119.7(15) . . ?
C315 C316 H316 119.6(15) . . ?
F31C C317 F31B 106.5(2) . . ?
F31C C317 F31A 106.0(2) . . ?
F31B C317 F31A 106.4(2) . . ?
F31C C317 C315 112.8(2) . . ?
F31B C317 C315 111.6(2) . . ?
F31A C317 C315 113.1(2) . . ?
F31J C318 F31L 105.6(11) . . ?
F31D C318 F31F 109.8(4) . . ?
F31D C318 F31E 105.9(4) . . ?
F31F C318 F31E 101.9(3) . . ?
F31J C318 F31K 101.4(11) . . ?
F31L C318 F31K 101.4(10) . . ?
F31J C318 C313 119.8(6) . . ?
F31L C318 C313 115.8(5) . . ?
F31D C318 C313 113.2(3) . . ?
F31F C318 C313 113.5(3) . . ?
F31E C318 C313 111.9(3) . . ?
F31K C318 C313 110.5(5) . . ?
C322 C321 C326 118.45(19) . . ?
C322 C321 C36 122.94(18) . . ?
C326 C321 C36 118.58(17) . . ?
C321 C322 C323 120.59(19) . . ?
C321 C322 H322 118.6(14) . . ?
C323 C322 H322 120.7(14) . . ?
C324 C323 C322 120.8(2) . . ?
C324 C323 C328 121.0(2) . . ?
C322 C323 C328 118.1(2) . . ?
C323 C324 C325 118.8(2) . . ?
C323 C324 H324 120.6(17) . . ?
C325 C324 H324 120.6(17) . . ?
C326 C325 C324 120.8(2) . . ?
C326 C325 C327 120.6(2) . . ?
C324 C325 C327 118.6(2) . . ?
C325 C326 C321 120.6(2) . . ?
C325 C326 H326 119.7(16) . . ?
C321 C326 H326 119.5(16) . . ?
F32B C327 F32C 106.5(3) . . ?
F32B C327 F32A 107.8(3) . . ?
F32C C327 F32A 103.6(2) . . ?
F32B C327 C325 113.6(2) . . ?
F32C C327 C325 112.7(2) . . ?
F32A C327 C325 112.1(2) . . ?
F32F C328 F32E 108.5(2) . . ?
F32F C328 F32D 105.5(2) . . ?
F32E C328 F32D 104.8(2) . . ?
F32F C328 C323 112.78(19) . . ?
F32E C328 C323 113.6(2) . . ?
F32D C328 C323 111.08(19) . . ?
C412 C411 C416 118.23(18) . . ?
C412 C411 C42 120.80(17) . . ?
C416 C411 C42 120.84(17) . . ?
C413 C412 C411 120.34(18) . . ?
C413 C412 H412 119.1(14) . . ?
C411 C412 H412 120.5(14) . . ?
C414 C413 C412 121.39(19) . . ?
C414 C413 C418 118.8(2) . . ?
C412 C413 C418 119.8(2) . . ?
C413 C414 C415 118.3(2) . . ?
C413 C414 H414 121.5(16) . . ?
C415 C414 H414 120.2(16) . . ?
C416 C415 C414 120.93(19) . . ?
C416 C415 C417 118.45(19) . . ?
C414 C415 C417 120.6(2) . . ?
C415 C416 C411 120.77(18) . . ?
C415 C416 H416 119.8(14) . . ?
C411 C416 H416 119.4(14) . . ?
F41I C417 F41G 106.2(18) . . ?
F41C C417 F41B 106.1(3) . . ?
F41C C417 F41A 107.0(3) . . ?
F41B C417 F41A 104.6(3) . . ?
F41I C417 F41H 108.3(18) . . ?
F41G C417 F41H 98.6(18) . . ?
F41I C417 C415 119.5(8) . . ?
F41G C417 C415 112.7(7) . . ?
F41C C417 C415 114.7(2) . . ?
F41B C417 C415 112.0(3) . . ?
F41A C417 C415 111.8(2) . . ?
F41H C417 C415 109.5(7) . . ?
F41J C418 F41L 112.3(7) . . ?
F41F C418 F41D 108.6(4) . . ?
F41J C418 F41K 101.0(6) . . ?
F41L C418 F41K 106.0(7) . . ?
F41F C418 F41E 103.1(4) . . ?
F41D C418 F41E 102.0(3) . . ?
F41J C418 C413 115.8(3) . . ?
F41F C418 C413 115.9(3) . . ?
F41L C418 C413 113.1(4) . . ?
F41D C418 C413 116.1(3) . . ?
F41K C418 C413 107.4(3) . . ?
F41E C418 C413 109.5(2) . . ?
C426 C421 C422 118.39(19) . . ?
C426 C421 C46 122.47(18) . . ?
C422 C421 C46 118.99(18) . . ?
C423 C422 C421 120.7(2) . . ?
C423 C422 H422 117.9(14) . . ?
C421 C422 H422 121.3(14) . . ?
C422 C423 C424 120.8(2) . . ?
C422 C423 C428 119.9(2) . . ?
C424 C423 C428 119.3(2) . . ?
C425 C424 C423 118.9(2) . . ?
C425 C424 H424 120.2(17) . . ?
C423 C424 H424 121.0(16) . . ?
C424 C425 C426 120.6(2) . . ?
C424 C425 C427 120.9(2) . . ?
C426 C425 C427 118.5(2) . . ?
C421 C426 C425 120.6(2) . . ?
C421 C426 H426 119.9(14) . . ?
C425 C426 H426 119.4(14) . . ?
F42G C427 F42H 103.6(16) . . ?
F42A C427 F42B 107.6(3) . . ?
F42A C427 F42C 105.3(3) . . ?
F42B C427 F42C 106.0(3) . . ?
F42G C427 F42I 99.2(14) . . ?
F42H C427 F42I 99.5(15) . . ?
F42G C427 C425 117.3(7) . . ?
F42H C427 C425 119.1(7) . . ?
F42A C427 C425 112.5(2) . . ?
F42B C427 C425 113.1(3) . . ?
F42C C427 C425 111.8(2) . . ?
F42I C427 C425 114.9(7) . . ?
F42F C428 F42D 106.7(3) . . ?
F42F C428 F42E 104.4(3) . . ?
F42D C428 F42E 106.2(3) . . ?
F42F C428 C423 112.9(2) . . ?
F42D C428 C423 112.0(3) . . ?
F42E C428 C423 113.9(2) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_diso2rucl2
_database_code_depnum_ccdc_archive 'CCDC 2270328'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
cis-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-benzoiminoxolene)ruthenium
_chemical_name_common            cis-(Diso)2RuCl2
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_weight         931.10

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8219(8)
_cell_length_b                   12.0482(5)
_cell_length_c                   22.0868(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.6706(17)
_cell_angle_gamma                90
_cell_volume                     5003.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9765
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   0.6830
_exptl_transmission_factor_max   0.7373
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    0.459
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7373
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_exptl_special_details           
; 
 ? 
;

_exptl_crystal_recrystallization_method 
'Crystals were formed by vapor diffusion of acetonitrile intoa solution of the compound dissolved in benzene.'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            67806
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12376
_reflns_number_gt                10496
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0151P)²+4.0754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12376
_refine_ls_number_parameters     828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.003
_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
Ru Ru 0.25289(2) 0.57201(2) 1.03322(2) 0.01128(4) Uani 1 1 d . . . . .
Cl1 Cl 0.34390(2) 0.64984(4) 1.09395(2) 0.01815(9) Uani 1 1 d . . . . .
Cl2 Cl 0.17043(2) 0.69504(4) 1.07038(2) 0.01934(9) Uani 1 1 d . . . . .
O1 O 0.17749(7) 0.47979(10) 0.98811(6) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.32303(7) 0.47998(10) 0.98749(6) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.23520(7) 0.45035(12) 1.09347(6) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.26961(7) 0.66927(12) 0.96101(6) 0.0127(3) Uani 1 1 d . . . . .
C11 C 0.16338(9) 0.38551(14) 1.01216(8) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.19401(9) 0.36657(14) 1.07247(8) 0.0139(3) Uani 1 1 d . . . . .
C13 C 0.18158(10) 0.26504(15) 1.10294(8) 0.0175(4) Uani 1 1 d . . . . .
C14 C 0.14241(9) 0.18362(15) 1.07427(9) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.11268(9) 0.20504(15) 1.01411(9) 0.0176(4) Uani 1 1 d . . . . .
C16 C 0.12061(9) 0.30141(15) 0.98217(8) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.08610(10) 0.32232(15) 0.91904(9) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.13492(10) 0.06945(15) 1.10431(9) 0.0216(4) Uani 1 1 d . . . . .
C21 C 0.33681(9) 0.51571(14) 0.93458(8) 0.0138(3) Uani 1 1 d . . . . .
C22 C 0.30849(9) 0.62375(14) 0.91823(8) 0.0132(3) Uani 1 1 d . . . . .
C23 C 0.32072(9) 0.67033(16) 0.86037(8) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.35643(9) 0.61059(15) 0.81907(8) 0.0168(3) Uani 1 1 d . . . . .
C25 C 0.38361(9) 0.50318(16) 0.83640(8) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.37646(9) 0.45390(14) 0.89170(8) 0.0153(3) Uani 1 1 d . . . . .
C27 C 0.40834(10) 0.34084(15) 0.90875(9) 0.0196(4) Uani 1 1 d . . . . .
C28 C 0.36377(10) 0.65816(17) 0.75517(8) 0.0213(4) Uani 1 1 d . . . . .
C31 C 0.26209(9) 0.44266(14) 1.15597(8) 0.0155(3) Uani 1 1 d . . . . .
C32 C 0.33113(10) 0.40387(15) 1.16899(8) 0.0181(4) Uani 1 1 d . . . . .
C33 C 0.35478(11) 0.39965(18) 1.22972(9) 0.0250(4) Uani 1 1 d . . . . .
C34 C 0.31186(12) 0.43284(19) 1.27554(9) 0.0291(5) Uani 1 1 d . . . . .
C35 C 0.24355(11) 0.46907(18) 1.26131(9) 0.0261(4) Uani 1 1 d . . . . .
C36 C 0.21635(10) 0.47428(15) 1.20154(8) 0.0186(4) Uani 1 1 d . . . . .
C37 C 0.37851(10) 0.36194(16) 1.11997(9) 0.0195(4) Uani 1 1 d . . . . .
C38 C 0.13920(10) 0.50835(17) 1.18939(9) 0.0213(4) Uani 1 1 d . . . . .
C41 C 0.24471(9) 0.78165(14) 0.94865(8) 0.0142(3) Uani 1 1 d . . . . .
C42 C 0.17507(9) 0.79896(15) 0.92498(8) 0.0158(3) Uani 1 1 d . . . . .
C43 C 0.15491(10) 0.90762(16) 0.91076(9) 0.0204(4) Uani 1 1 d . . . . .
C44 C 0.20153(11) 0.99540(16) 0.92006(9) 0.0208(4) Uani 1 1 d . . . . .
C45 C 0.26960(11) 0.97590(15) 0.94372(9) 0.0205(4) Uani 1 1 d . . . . .
C46 C 0.29332(9) 0.86908(15) 0.95826(8) 0.0163(3) Uani 1 1 d . . . . .
C47 C 0.12370(9) 0.70348(15) 0.91225(8) 0.0180(4) Uani 1 1 d . . . . .
C48 C 0.36964(10) 0.85337(15) 0.98301(9) 0.0185(4) Uani 1 1 d . . . . .
C171 C 0.14360(12) 0.3459(2) 0.87351(9) 0.0267(4) Uani 1 1 d . . . . .
C172 C 0.04274(12) 0.22214(18) 0.89612(10) 0.0277(4) Uani 1 1 d . . . . .
C173 C 0.03478(11) 0.42067(18) 0.92274(10) 0.0245(4) Uani 1 1 d . . . . .
C181 C 0.20670(13) 0.01089(19) 1.10319(12) 0.0317(5) Uani 1 1 d . . . . .
C182 C 0.08046(13) -0.00480(19) 1.07007(13) 0.0345(5) Uani 1 1 d . . . . .
C183 C 0.11249(17) 0.0828(2) 1.16935(11) 0.0402(6) Uani 1 1 d . . . . .
C271 C 0.34933(12) 0.26042(18) 0.92607(12) 0.0303(5) Uani 1 1 d . . . . .
C272 C 0.44682(12) 0.28936(18) 0.85588(11) 0.0276(4) Uani 1 1 d . . . . .
C273 C 0.46237(11) 0.35471(18) 0.96252(10) 0.0254(4) Uani 1 1 d . . . . .
C281 C 0.28869(12) 0.6690(3) 0.72544(10) 0.0359(6) Uani 1 1 d . . . . .
C282 C 0.39797(13) 0.77357(19) 0.75878(10) 0.0281(4) Uani 1 1 d . . . . .
C283 C 0.40846(14) 0.5845(2) 0.71554(10) 0.0336(5) Uani 1 1 d . . . . .
C371 C 0.37469(14) 0.2358(2) 1.11465(14) 0.0388(6) Uani 1 1 d . . . . .
C372 C 0.45535(11) 0.3989(2) 1.13060(11) 0.0273(4) Uani 1 1 d . . . . .
C381 C 0.12345(13) 0.62035(19) 1.21801(10) 0.0297(5) Uani 1 1 d . . . . .
C382 C 0.08889(12) 0.4196(2) 1.21345(11) 0.0316(5) Uani 1 1 d . . . . .
C471 C 0.12465(14) 0.6660(2) 0.84630(10) 0.0323(5) Uani 1 1 d . . . . .
C472 C 0.04822(11) 0.7324(2) 0.92928(13) 0.0332(5) Uani 1 1 d . . . . .
C481 C 0.42296(11) 0.8871(2) 0.93588(11) 0.0276(4) Uani 1 1 d . . . . .
C482 C 0.38334(12) 0.91955(18) 1.04148(10) 0.0259(4) Uani 1 1 d . . . . .
H13 H 0.2018(10) 0.2546(16) 1.1432(9) 0.013(5) Uiso 1 1 d . . . . .
H15 H 0.0852(12) 0.147(2) 0.9959(10) 0.031(6) Uiso 1 1 d . . . . .
H23 H 0.2996(11) 0.7392(19) 0.8499(10) 0.022(6) Uiso 1 1 d . . . . .
H25 H 0.4077(10) 0.4624(17) 0.8078(9) 0.014(5) Uiso 1 1 d . . . . .
H33 H 0.4004(12) 0.3750(19) 1.2387(10) 0.027(6) Uiso 1 1 d . . . . .
H34 H 0.3290(12) 0.431(2) 1.3161(11) 0.033(6) Uiso 1 1 d . . . . .
H35 H 0.2140(12) 0.4902(19) 1.2928(10) 0.026(6) Uiso 1 1 d . . . . .
H37 H 0.3622(11) 0.3894(17) 1.0822(10) 0.017(5) Uiso 1 1 d . . . . .
H38 H 0.1295(11) 0.5151(17) 1.1466(10) 0.018(5) Uiso 1 1 d . . . . .
H43 H 0.1079(12) 0.9214(18) 0.8932(10) 0.023(6) Uiso 1 1 d . . . . .
H44 H 0.1867(11) 1.0696(19) 0.9101(10) 0.025(6) Uiso 1 1 d . . . . .
H45 H 0.3010(12) 1.036(2) 0.9494(10) 0.030(6) Uiso 1 1 d . . . . .
H47 H 0.1391(10) 0.6416(17) 0.9370(9) 0.013(5) Uiso 1 1 d . . . . .
H48 H 0.3766(10) 0.7747(17) 0.9925(9) 0.016(5) Uiso 1 1 d . . . . .
H17A H 0.1742(12) 0.282(2) 0.8690(10) 0.030(6) Uiso 1 1 d . . . . .
H17B H 0.1207(13) 0.358(2) 0.8340(11) 0.035(7) Uiso 1 1 d . . . . .
H17C H 0.1732(13) 0.408(2) 0.8843(11) 0.034(7) Uiso 1 1 d . . . . .
H17D H 0.0711(12) 0.154(2) 0.8923(10) 0.028(6) Uiso 1 1 d . . . . .
H17E H 0.0041(13) 0.205(2) 0.9232(11) 0.033(6) Uiso 1 1 d . . . . .
H17F H 0.0212(13) 0.238(2) 0.8557(12) 0.036(7) Uiso 1 1 d . . . . .
H17G H -0.0039(12) 0.4054(19) 0.9484(10) 0.027(6) Uiso 1 1 d . . . . .
H17H H 0.0583(12) 0.4867(19) 0.9381(10) 0.026(6) Uiso 1 1 d . . . . .
H17I H 0.0137(12) 0.4382(18) 0.8828(11) 0.026(6) Uiso 1 1 d . . . . .
H18A H 0.2204(14) 0.006(2) 1.0634(13) 0.048(8) Uiso 1 1 d . . . . .
H18B H 0.2441(14) 0.050(2) 1.1282(12) 0.044(7) Uiso 1 1 d . . . . .
H18C H 0.2028(13) -0.067(2) 1.1180(11) 0.036(7) Uiso 1 1 d . . . . .
H18D H 0.0771(14) -0.072(2) 1.0939(13) 0.053(8) Uiso 1 1 d . . . . .
H18E H 0.0961(14) -0.025(2) 1.0279(13) 0.047(8) Uiso 1 1 d . . . . .
H18F H 0.0323(13) 0.030(2) 1.0702(11) 0.035(7) Uiso 1 1 d . . . . .
H18G H 0.0637(17) 0.122(3) 1.1719(14) 0.067(10) Uiso 1 1 d . . . . .
H18H H 0.1092(14) 0.009(2) 1.1876(12) 0.051(8) Uiso 1 1 d . . . . .
H18I H 0.1520(13) 0.117(2) 1.1943(11) 0.033(7) Uiso 1 1 d . . . . .
H27A H 0.3165(13) 0.247(2) 0.8930(11) 0.030(6) Uiso 1 1 d . . . . .
H27B H 0.3708(13) 0.192(2) 0.9359(11) 0.033(6) Uiso 1 1 d . . . . .
H27C H 0.3229(12) 0.2833(18) 0.9609(10) 0.026(6) Uiso 1 1 d . . . . .
H27D H 0.4670(12) 0.218(2) 0.8685(10) 0.025(6) Uiso 1 1 d . . . . .
H27E H 0.4147(13) 0.279(2) 0.8206(11) 0.035(7) Uiso 1 1 d . . . . .
H27F H 0.4886(12) 0.3333(19) 0.8448(10) 0.028(6) Uiso 1 1 d . . . . .
H27G H 0.4805(13) 0.283(2) 0.9756(11) 0.038(7) Uiso 1 1 d . . . . .
H27H H 0.4411(12) 0.386(2) 0.9965(11) 0.032(6) Uiso 1 1 d . . . . .
H27I H 0.5027(12) 0.3971(19) 0.9527(10) 0.029(6) Uiso 1 1 d . . . . .
H28A H 0.2652(15) 0.597(2) 0.7254(13) 0.052(8) Uiso 1 1 d . . . . .
H28B H 0.2582(15) 0.719(2) 0.7487(13) 0.052(8) Uiso 1 1 d . . . . .
H28C H 0.2903(12) 0.697(2) 0.6860(12) 0.034(7) Uiso 1 1 d . . . . .
H28D H 0.4464(15) 0.770(2) 0.7761(12) 0.044(7) Uiso 1 1 d . . . . .
H28E H 0.3702(14) 0.826(2) 0.7830(12) 0.042(7) Uiso 1 1 d . . . . .
H28F H 0.4001(12) 0.8047(19) 0.7189(11) 0.031(6) Uiso 1 1 d . . . . .
H28G H 0.4583(15) 0.571(2) 0.7335(12) 0.047(8) Uiso 1 1 d . . . . .
H28H H 0.3863(13) 0.512(2) 0.7086(11) 0.037(7) Uiso 1 1 d . . . . .
H28I H 0.4112(13) 0.617(2) 0.6772(12) 0.036(7) Uiso 1 1 d . . . . .
H37A H 0.3278(15) 0.207(2) 1.1037(12) 0.046(8) Uiso 1 1 d . . . . .
H37B H 0.3888(14) 0.204(2) 1.1522(13) 0.045(8) Uiso 1 1 d . . . . .
H37C H 0.4065(13) 0.209(2) 1.0834(11) 0.035(7) Uiso 1 1 d . . . . .
H37D H 0.4754(14) 0.362(2) 1.1676(13) 0.046(8) Uiso 1 1 d . . . . .
H37E H 0.4600(13) 0.475(2) 1.1374(11) 0.036(7) Uiso 1 1 d . . . . .
H37F H 0.4843(13) 0.377(2) 1.0973(11) 0.035(7) Uiso 1 1 d . . . . .
H38A H 0.1552(13) 0.678(2) 1.2034(12) 0.040(7) Uiso 1 1 d . . . . .
H38B H 0.0734(14) 0.642(2) 1.2097(12) 0.043(7) Uiso 1 1 d . . . . .
H38C H 0.1311(13) 0.617(2) 1.2610(12) 0.035(7) Uiso 1 1 d . . . . .
H38D H 0.0958(13) 0.349(2) 1.1939(11) 0.039(7) Uiso 1 1 d . . . . .
H38E H 0.0386(14) 0.439(2) 1.2056(12) 0.044(7) Uiso 1 1 d . . . . .
H38F H 0.0958(13) 0.410(2) 1.2572(12) 0.040(7) Uiso 1 1 d . . . . .
H47A H 0.1713(15) 0.644(2) 0.8359(12) 0.048(8) Uiso 1 1 d . . . . .
H47B H 0.0940(13) 0.602(2) 0.8394(11) 0.033(6) Uiso 1 1 d . . . . .
H47C H 0.1094(13) 0.724(2) 0.8203(12) 0.039(7) Uiso 1 1 d . . . . .
H47D H 0.0467(14) 0.760(2) 0.9713(13) 0.052(8) Uiso 1 1 d . . . . .
H47E H 0.0288(14) 0.787(2) 0.9023(12) 0.046(8) Uiso 1 1 d . . . . .
H47F H 0.0167(12) 0.669(2) 0.9237(10) 0.028(6) Uiso 1 1 d . . . . .
H48A H 0.4177(12) 0.964(2) 0.9235(11) 0.031(6) Uiso 1 1 d . . . . .
H48B H 0.4172(12) 0.845(2) 0.8996(11) 0.030(6) Uiso 1 1 d . . . . .
H48C H 0.4722(13) 0.879(2) 0.9523(11) 0.034(6) Uiso 1 1 d . . . . .
H48D H 0.3780(13) 0.998(2) 1.0331(11) 0.036(7) Uiso 1 1 d . . . . .
H48E H 0.4299(13) 0.905(2) 1.0576(11) 0.033(7) Uiso 1 1 d . . . . .
H48F H 0.3501(12) 0.9001(19) 1.0733(11) 0.028(6) 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
Ru N2 2.0156(14) . ?
Ru N1 2.0179(14) . ?
Ru O1 2.0272(12) . ?
Ru O2 2.0290(12) . ?
Ru Cl2 2.3234(4) . ?
Ru Cl1 2.3236(4) . ?
O1 C11 1.287(2) . ?
O2 C21 1.283(2) . ?
N1 C12 1.342(2) . ?
N1 C31 1.451(2) . ?
N2 C22 1.339(2) . ?
N2 C41 1.455(2) . ?
C11 C16 1.437(2) . ?
C11 C12 1.445(2) . ?
C12 C13 1.421(2) . ?
C13 C14 1.365(3) . ?
C13 H13 0.96(2) . ?
C14 C15 1.441(3) . ?
C14 C18 1.537(2) . ?
C15 C16 1.370(2) . ?
C15 H15 0.95(2) . ?
C16 C17 1.531(3) . ?
C17 C172 1.530(3) . ?
C17 C173 1.533(3) . ?
C17 C171 1.538(3) . ?
C18 C183 1.525(3) . ?
C18 C181 1.525(3) . ?
C18 C182 1.533(3) . ?
C21 C26 1.440(2) . ?
C21 C22 1.446(2) . ?
C22 C23 1.424(2) . ?
C23 C24 1.363(2) . ?
C23 H23 0.94(2) . ?
C24 C25 1.437(3) . ?
C24 C28 1.536(2) . ?
C25 C26 1.370(3) . ?
C25 H25 0.93(2) . ?
C26 C27 1.528(2) . ?
C27 C272 1.534(3) . ?
C27 C271 1.536(3) . ?
C27 C273 1.536(3) . ?
C28 C283 1.526(3) . ?
C28 C282 1.533(3) . ?
C28 C281 1.536(3) . ?
C31 C32 1.398(2) . ?
C31 C36 1.407(2) . ?
C32 C33 1.394(3) . ?
C32 C37 1.521(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.92(2) . ?
C34 C35 1.380(3) . ?
C34 H34 0.94(2) . ?
C35 C36 1.395(3) . ?
C35 H35 0.94(2) . ?
C36 C38 1.521(3) . ?
C37 C372 1.521(3) . ?
C37 C371 1.526(3) . ?
C37 H37 0.94(2) . ?
C38 C381 1.525(3) . ?
C38 C382 1.539(3) . ?
C38 H38 0.96(2) . ?
C41 C42 1.404(2) . ?
C41 C46 1.405(2) . ?
C42 C43 1.395(3) . ?
C42 C47 1.521(3) . ?
C43 C44 1.383(3) . ?
C43 H43 0.96(2) . ?
C44 C45 1.381(3) . ?
C44 H44 0.96(2) . ?
C45 C46 1.395(2) . ?
C45 H45 0.94(2) . ?
C46 C48 1.525(2) . ?
C47 C471 1.526(3) . ?
C47 C472 1.527(3) . ?
C47 H47 0.96(2) . ?
C48 C482 1.529(3) . ?
C48 C481 1.534(3) . ?
C48 H48 0.98(2) . ?
C171 H17A 0.97(2) . ?
C171 H17B 0.97(3) . ?
C171 H17C 0.96(3) . ?
C172 H17D 0.99(2) . ?
C172 H17E 0.99(2) . ?
C172 H17F 0.98(3) . ?
C173 H17G 0.96(2) . ?
C173 H17H 0.96(2) . ?
C173 H17I 0.97(2) . ?
C181 H18A 0.93(3) . ?
C181 H18B 0.99(3) . ?
C181 H18C 1.00(3) . ?
C182 H18D 0.97(3) . ?
C182 H18E 1.02(3) . ?
C182 H18F 1.00(3) . ?
C183 H18G 1.03(3) . ?
C183 H18H 0.97(3) . ?
C183 H18I 0.99(3) . ?
C271 H27A 0.95(2) . ?
C271 H27B 0.94(3) . ?
C271 H27C 0.98(2) . ?
C272 H27D 0.97(2) . ?
C272 H27E 0.97(3) . ?
C272 H27F 0.99(2) . ?
C273 H27G 0.97(3) . ?
C273 H27H 0.94(2) . ?
C273 H27I 0.95(2) . ?
C281 H28A 0.98(3) . ?
C281 H28B 0.99(3) . ?
C281 H28C 0.94(3) . ?
C282 H28D 0.97(3) . ?
C282 H28E 0.99(3) . ?
C282 H28F 0.96(2) . ?
C283 H28G 1.02(3) . ?
C283 H28H 0.98(3) . ?
C283 H28I 0.94(3) . ?
C371 H37A 0.97(3) . ?
C371 H37B 0.94(3) . ?
C371 H37C 0.99(3) . ?
C372 H37D 0.99(3) . ?
C372 H37E 0.94(3) . ?
C372 H37F 0.97(3) . ?
C381 H38A 0.98(3) . ?
C381 H38B 0.99(3) . ?
C381 H38C 0.95(3) . ?
C382 H38D 0.97(3) . ?
C382 H38E 0.98(3) . ?
C382 H38F 0.97(3) . ?
C471 H47A 0.95(3) . ?
C471 H47B 0.97(3) . ?
C471 H47C 0.94(3) . ?
C472 H47D 0.99(3) . ?
C472 H47E 0.95(3) . ?
C472 H47F 0.98(2) . ?
C481 H48A 0.97(2) . ?
C481 H48B 0.95(2) . ?
C481 H48C 0.98(2) . ?
C482 H48D 0.97(3) . ?
C482 H48E 0.95(2) . ?
C482 H48F 0.99(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru N1 168.76(6) . . ?
N2 Ru O1 93.51(5) . . ?
N1 Ru O1 78.04(5) . . ?
N2 Ru O2 78.15(5) . . ?
N1 Ru O2 93.58(5) . . ?
O1 Ru O2 84.99(5) . . ?
N2 Ru Cl2 92.30(4) . . ?
N1 Ru Cl2 95.57(4) . . ?
O1 Ru Cl2 93.40(4) . . ?
O2 Ru Cl2 170.18(4) . . ?
N2 Ru Cl1 94.83(4) . . ?
N1 Ru Cl1 93.00(4) . . ?
O1 Ru Cl1 170.17(4) . . ?
O2 Ru Cl1 91.64(4) . . ?
Cl2 Ru Cl1 91.449(17) . . ?
C11 O1 Ru 115.73(11) . . ?
C21 O2 Ru 115.71(11) . . ?
C12 N1 C31 116.81(14) . . ?
C12 N1 Ru 115.39(11) . . ?
C31 N1 Ru 127.80(11) . . ?
C22 N2 C41 115.52(14) . . ?
C22 N2 Ru 115.52(11) . . ?
C41 N2 Ru 128.96(11) . . ?
O1 C11 C16 123.66(16) . . ?
O1 C11 C12 116.03(15) . . ?
C16 C11 C12 120.31(16) . . ?
N1 C12 C13 126.09(16) . . ?
N1 C12 C11 113.52(15) . . ?
C13 C12 C11 120.34(16) . . ?
C14 C13 C12 119.76(17) . . ?
C14 C13 H13 121.2(12) . . ?
C12 C13 H13 119.0(12) . . ?
C13 C14 C15 118.51(16) . . ?
C13 C14 C18 120.10(17) . . ?
C15 C14 C18 121.26(16) . . ?
C16 C15 C14 125.41(17) . . ?
C16 C15 H15 118.6(14) . . ?
C14 C15 H15 116.0(14) . . ?
C15 C16 C11 115.62(16) . . ?
C15 C16 C17 123.80(16) . . ?
C11 C16 C17 120.57(16) . . ?
C172 C17 C16 111.63(16) . . ?
C172 C17 C173 107.44(16) . . ?
C16 C17 C173 108.68(16) . . ?
C172 C17 C171 108.08(17) . . ?
C16 C17 C171 110.14(15) . . ?
C173 C17 C171 110.86(17) . . ?
C183 C18 C181 110.4(2) . . ?
C183 C18 C182 108.57(19) . . ?
C181 C18 C182 107.12(18) . . ?
C183 C18 C14 110.32(17) . . ?
C181 C18 C14 107.93(16) . . ?
C182 C18 C14 112.46(17) . . ?
O2 C21 C26 123.94(16) . . ?
O2 C21 C22 116.20(15) . . ?
C26 C21 C22 119.84(15) . . ?
N2 C22 C23 126.03(16) . . ?
N2 C22 C21 113.56(15) . . ?
C23 C22 C21 120.37(15) . . ?
C24 C23 C22 119.84(17) . . ?
C24 C23 H23 121.0(13) . . ?
C22 C23 H23 118.9(13) . . ?
C23 C24 C25 118.53(16) . . ?
C23 C24 C28 119.09(17) . . ?
C25 C24 C28 122.34(16) . . ?
C26 C25 C24 125.40(16) . . ?
C26 C25 H25 116.5(12) . . ?
C24 C25 H25 118.1(12) . . ?
C25 C26 C21 115.94(16) . . ?
C25 C26 C27 123.51(16) . . ?
C21 C26 C27 120.55(16) . . ?
C26 C27 C272 111.51(16) . . ?
C26 C27 C271 110.09(16) . . ?
C272 C27 C271 107.89(17) . . ?
C26 C27 C273 109.37(15) . . ?
C272 C27 C273 108.27(17) . . ?
C271 C27 C273 109.66(18) . . ?
C283 C28 C282 108.40(18) . . ?
C283 C28 C24 112.69(17) . . ?
C282 C28 C24 110.26(16) . . ?
C283 C28 C281 108.97(19) . . ?
C282 C28 C281 108.74(19) . . ?
C24 C28 C281 107.72(16) . . ?
C32 C31 C36 122.48(16) . . ?
C32 C31 N1 119.78(16) . . ?
C36 C31 N1 117.73(15) . . ?
C33 C32 C31 117.52(18) . . ?
C33 C32 C37 120.07(17) . . ?
C31 C32 C37 122.34(16) . . ?
C34 C33 C32 121.47(19) . . ?
C34 C33 H33 120.4(14) . . ?
C32 C33 H33 118.1(14) . . ?
C35 C34 C33 119.64(19) . . ?
C35 C34 H34 119.9(15) . . ?
C33 C34 H34 120.4(15) . . ?
C34 C35 C36 121.78(19) . . ?
C34 C35 H35 119.5(14) . . ?
C36 C35 H35 118.8(14) . . ?
C35 C36 C31 117.07(18) . . ?
C35 C36 C38 118.97(17) . . ?
C31 C36 C38 123.90(16) . . ?
C32 C37 C372 112.19(17) . . ?
C32 C37 C371 111.01(17) . . ?
C372 C37 C371 110.17(18) . . ?
C32 C37 H37 109.8(13) . . ?
C372 C37 H37 107.7(13) . . ?
C371 C37 H37 105.7(13) . . ?
C36 C38 C381 111.60(17) . . ?
C36 C38 C382 110.44(17) . . ?
C381 C38 C382 109.70(18) . . ?
C36 C38 H38 109.5(12) . . ?
C381 C38 H38 107.6(13) . . ?
C382 C38 H38 107.9(13) . . ?
C42 C41 C46 122.35(16) . . ?
C42 C41 N2 119.68(15) . . ?
C46 C41 N2 117.89(15) . . ?
C43 C42 C41 117.57(17) . . ?
C43 C42 C47 120.29(16) . . ?
C41 C42 C47 122.08(16) . . ?
C44 C43 C42 121.34(18) . . ?
C44 C43 H43 119.5(13) . . ?
C42 C43 H43 119.2(13) . . ?
C45 C44 C43 119.80(17) . . ?
C45 C44 H44 120.0(13) . . ?
C43 C44 H44 120.2(13) . . ?
C44 C45 C46 121.69(18) . . ?
C44 C45 H45 119.1(14) . . ?
C46 C45 H45 119.2(14) . . ?
C45 C46 C41 117.25(17) . . ?
C45 C46 C48 118.89(16) . . ?
C41 C46 C48 123.86(16) . . ?
C42 C47 C471 111.38(15) . . ?
C42 C47 C472 111.91(16) . . ?
C471 C47 C472 110.80(19) . . ?
C42 C47 H47 108.0(12) . . ?
C471 C47 H47 107.3(12) . . ?
C472 C47 H47 107.2(12) . . ?
C46 C48 C482 110.91(16) . . ?
C46 C48 C481 111.04(16) . . ?
C482 C48 C481 110.17(17) . . ?
C46 C48 H48 108.2(12) . . ?
C482 C48 H48 108.0(12) . . ?
C481 C48 H48 108.4(12) . . ?
C17 C171 H17A 111.1(14) . . ?
C17 C171 H17B 108.7(14) . . ?
H17A C171 H17B 105(2) . . ?
C17 C171 H17C 113.7(15) . . ?
H17A C171 H17C 107.7(19) . . ?
H17B C171 H17C 110(2) . . ?
C17 C172 H17D 113.9(13) . . ?
C17 C172 H17E 111.4(14) . . ?
H17D C172 H17E 106.8(19) . . ?
C17 C172 H17F 110.1(15) . . ?
H17D C172 H17F 106.4(19) . . ?
H17E C172 H17F 108(2) . . ?
C17 C173 H17G 112.4(14) . . ?
C17 C173 H17H 112.1(13) . . ?
H17G C173 H17H 107.3(19) . . ?
C17 C173 H17I 110.6(13) . . ?
H17G C173 H17I 106.7(19) . . ?
H17H C173 H17I 107.5(19) . . ?
C18 C181 H18A 109.1(17) . . ?
C18 C181 H18B 112.2(15) . . ?
H18A C181 H18B 109(2) . . ?
C18 C181 H18C 110.5(14) . . ?
H18A C181 H18C 106(2) . . ?
H18B C181 H18C 109(2) . . ?
C18 C182 H18D 106.2(17) . . ?
C18 C182 H18E 111.8(15) . . ?
H18D C182 H18E 109(2) . . ?
C18 C182 H18F 110.0(14) . . ?
H18D C182 H18F 105(2) . . ?
H18E C182 H18F 114(2) . . ?
C18 C183 H18G 112.6(18) . . ?
C18 C183 H18H 108.6(16) . . ?
H18G C183 H18H 108(2) . . ?
C18 C183 H18I 109.4(14) . . ?
H18G C183 H18I 115(2) . . ?
H18H C183 H18I 102(2) . . ?
C27 C271 H27A 111.6(15) . . ?
C27 C271 H27B 107.7(15) . . ?
H27A C271 H27B 107(2) . . ?
C27 C271 H27C 114.8(13) . . ?
H27A C271 H27C 108.6(19) . . ?
H27B C271 H27C 107.2(19) . . ?
C27 C272 H27D 109.2(13) . . ?
C27 C272 H27E 111.2(14) . . ?
H27D C272 H27E 110(2) . . ?
C27 C272 H27F 112.4(13) . . ?
H27D C272 H27F 103.7(18) . . ?
H27E C272 H27F 110(2) . . ?
C27 C273 H27G 110.3(15) . . ?
C27 C273 H27H 111.5(14) . . ?
H27G C273 H27H 106(2) . . ?
C27 C273 H27I 112.9(14) . . ?
H27G C273 H27I 106(2) . . ?
H27H C273 H27I 110(2) . . ?
C28 C281 H28A 109.4(17) . . ?
C28 C281 H28B 111.8(16) . . ?
H28A C281 H28B 106(2) . . ?
C28 C281 H28C 111.0(15) . . ?
H28A C281 H28C 111(2) . . ?
H28B C281 H28C 108(2) . . ?
C28 C282 H28D 111.6(16) . . ?
C28 C282 H28E 112.0(15) . . ?
H28D C282 H28E 109(2) . . ?
C28 C282 H28F 110.0(14) . . ?
H28D C282 H28F 107(2) . . ?
H28E C282 H28F 107(2) . . ?
C28 C283 H28G 113.3(15) . . ?
C28 C283 H28H 111.5(15) . . ?
H28G C283 H28H 107(2) . . ?
C28 C283 H28I 109.5(15) . . ?
H28G C283 H28I 109(2) . . ?
H28H C283 H28I 106(2) . . ?
C37 C371 H37A 114.3(16) . . ?
C37 C371 H37B 109.4(17) . . ?
H37A C371 H37B 107(2) . . ?
C37 C371 H37C 110.6(15) . . ?
H37A C371 H37C 106(2) . . ?
H37B C371 H37C 109(2) . . ?
C37 C372 H37D 108.6(15) . . ?
C37 C372 H37E 113.2(15) . . ?
H37D C372 H37E 106(2) . . ?
C37 C372 H37F 111.4(14) . . ?
H37D C372 H37F 107(2) . . ?
H37E C372 H37F 110(2) . . ?
C38 C381 H38A 111.1(15) . . ?
C38 C381 H38B 111.0(16) . . ?
H38A C381 H38B 110(2) . . ?
C38 C381 H38C 110.6(15) . . ?
H38A C381 H38C 107(2) . . ?
H38B C381 H38C 107(2) . . ?
C38 C382 H38D 111.2(15) . . ?
C38 C382 H38E 112.4(16) . . ?
H38D C382 H38E 106(2) . . ?
C38 C382 H38F 111.4(15) . . ?
H38D C382 H38F 109(2) . . ?
H38E C382 H38F 107(2) . . ?
C47 C471 H47A 111.2(17) . . ?
C47 C471 H47B 110.6(14) . . ?
H47A C471 H47B 107(2) . . ?
C47 C471 H47C 110.1(16) . . ?
H47A C471 H47C 108(2) . . ?
H47B C471 H47C 110(2) . . ?
C47 C472 H47D 112.1(16) . . ?
C47 C472 H47E 109.7(16) . . ?
H47D C472 H47E 109(2) . . ?
C47 C472 H47F 110.9(13) . . ?
H47D C472 H47F 110(2) . . ?
H47E C472 H47F 105(2) . . ?
C48 C481 H48A 112.6(14) . . ?
C48 C481 H48B 112.3(14) . . ?
H48A C481 H48B 105(2) . . ?
C48 C481 H48C 111.1(14) . . ?
H48A C481 H48C 106(2) . . ?
H48B C481 H48C 109(2) . . ?
C48 C482 H48D 109.7(15) . . ?
C48 C482 H48E 109.5(15) . . ?
H48D C482 H48E 110(2) . . ?
C48 C482 H48F 112.9(14) . . ?
H48D C482 H48F 107.6(19) . . ?
H48E C482 H48F 107.1(19) . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4




####################################################################### 
# 
# 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_diso2rupph3
_database_code_depnum_ccdc_archive 'CCDC 2270331'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Bis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-
benzoiminoxolene)(triphenylphosphine)ruthenium 
bis(dichloromethane) solvate
;
_chemical_name_common            '(Diso)2Ru(PPh3) . 2 CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H89 N2 O2 P Ru, 2 (C H2 Cl2)'
_chemical_formula_sum            'C72 H93 Cl4 N2 O2 P Ru'
_chemical_formula_weight         1292.32

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'
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'
Cl Cl 0.1484 0.1585 '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                   11.6411(12)
_cell_length_b                   15.7348(16)
_cell_length_c                   20.953(2)
_cell_angle_alpha                101.7895(16)
_cell_angle_beta                 101.1562(17)
_cell_angle_gamma                107.3093(16)
_cell_volume                     3451.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.16

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    0.449
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;


_exptl_special_details           
;
 ?
;

_exptl_crystal_recrystallization_method 
;
Crystals were formed by liquid diffusion of acetonitrile into
a solution of the compound dissolved in dichloromethane.
;


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            106405
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         28.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16961
_reflns_number_gt                15197
_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       'Bruker APEX-3 (Bruker, 2015)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT-2012/2 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'

_refine_special_details          
;
The tert-butyl group on C18 was disordered in two different 
orientations. The carbons opposite to each other were
constrained to have identical thermal parameters using EADP. 
The major orientation refined to 84% occupancy.
One lattice CH2Cl2 and was refined at full occupancy, while
another channel near the inversion center was refined in three
positions constrained to sum to a single CH2Cl2.
Hydrogens on the disordered tert-butyl group and those on the 
lattice solvent were placed in calculated positions.  All others
were found on difference maps and refined isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+4.1372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         16961
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_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
Ru Ru 0.98828(2) 0.77044(2) 0.74799(2) 0.00871(4) Uani 1 1 d . . . . .
P P 0.84326(4) 0.83584(3) 0.76829(2) 0.01119(9) Uani 1 1 d . . . . .
O1 O 0.83049(11) 0.65357(9) 0.69544(6) 0.0128(2) Uani 1 1 d . . . . .
O2 O 1.15948(11) 0.86349(9) 0.80038(6) 0.0118(2) Uani 1 1 d . . . . .
N1 N 0.99985(13) 0.68701(10) 0.80348(7) 0.0116(3) Uani 1 1 d . . . . .
N2 N 1.04016(13) 0.82658(10) 0.67643(7) 0.0104(3) Uani 1 1 d . . . . .
C11 C 0.81196(16) 0.58642(12) 0.72526(9) 0.0126(3) Uani 1 1 d . . . . .
C12 C 0.90614(16) 0.60074(12) 0.78445(9) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.90033(18) 0.53402(13) 0.82011(10) 0.0171(4) Uani 1 1 d . . . . .
C14 C 0.79773(19) 0.45306(14) 0.79908(10) 0.0204(4) Uani 1 1 d . . . . .
C15 C 0.70336(19) 0.43996(14) 0.74063(10) 0.0198(4) Uani 1 1 d . . . . .
C16 C 0.70560(17) 0.50260(13) 0.70259(9) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.59510(18) 0.48353(14) 0.64130(10) 0.0191(4) Uani 1 1 d . . . . .
C171 C 0.5002(2) 0.38438(16) 0.62254(12) 0.0283(5) Uani 1 1 d . . . . .
C172 C 0.6409(2) 0.49552(16) 0.57864(10) 0.0238(4) Uani 1 1 d . . . . .
C173 C 0.5248(2) 0.54953(16) 0.65865(12) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.7835(2) 0.38343(16) 0.84123(13) 0.0322(5) Uani 1 1 d D . . . .
C181 C 0.7431(5) 0.4188(3) 0.9009(2) 0.0661(14) Uani 0.843(4) 1 d . . P A 1
H18A H 0.7271 0.3723 0.9259 0.099 Uiso 0.843(4) 1 calc R U P A 1
H18B H 0.6664 0.4316 0.8857 0.099 Uiso 0.843(4) 1 calc R U P A 1
H18C H 0.8090 0.4761 0.9304 0.099 Uiso 0.843(4) 1 calc R U P A 1
C182 C 0.9110(3) 0.3685(2) 0.8629(2) 0.0525(11) Uani 0.843(4) 1 d . . P A 1
H18D H 0.9366 0.3473 0.8224 0.079 Uiso 0.843(4) 1 calc R U P A 1
H18E H 0.9012 0.3217 0.8879 0.079 Uiso 0.843(4) 1 calc R U P A 1
H18F H 0.9749 0.4271 0.8919 0.079 Uiso 0.843(4) 1 calc R U P A 1
C183 C 0.6902(3) 0.2870(2) 0.80007(18) 0.0385(7) Uani 0.843(4) 1 d . . P A 1
H18G H 0.7067 0.2699 0.7560 0.058 Uiso 0.843(4) 1 calc R U P A 1
H18H H 0.6049 0.2879 0.7933 0.058 Uiso 0.843(4) 1 calc R U P A 1
H18I H 0.6993 0.2417 0.8246 0.058 Uiso 0.843(4) 1 calc R U P A 1
C184 C 0.754(3) 0.2855(8) 0.7990(11) 0.0661(14) Uani 0.157(4) 1 d D . P A 2
H18P H 0.7123 0.2415 0.8215 0.099 Uiso 0.157(4) 1 calc R U P A 2
H18Q H 0.8320 0.2764 0.7940 0.099 Uiso 0.157(4) 1 calc R U P A 2
H18R H 0.6991 0.2751 0.7542 0.099 Uiso 0.157(4) 1 calc R U P A 2
C185 C 0.6600(13) 0.3798(14) 0.8643(11) 0.0525(11) Uani 0.157(4) 1 d D . P A 2
H18M H 0.6734 0.4400 0.8950 0.079 Uiso 0.157(4) 1 calc R U P A 2
H18N H 0.6402 0.3316 0.8876 0.079 Uiso 0.157(4) 1 calc R U P A 2
H18O H 0.5904 0.3657 0.8243 0.079 Uiso 0.157(4) 1 calc R U P A 2
C186 C 0.8832(14) 0.4189(10) 0.9109(6) 0.0385(7) Uani 0.157(4) 1 d D . P A 2
H18J H 0.8798 0.4769 0.9371 0.058 Uiso 0.157(4) 1 calc R U P A 2
H18K H 0.9665 0.4299 0.9038 0.058 Uiso 0.157(4) 1 calc R U P A 2
H18L H 0.8662 0.3723 0.9359 0.058 Uiso 0.157(4) 1 calc R U P A 2
C21 C 1.22506(16) 0.90601(12) 0.76425(9) 0.0112(3) Uani 1 1 d . . . . .
C22 C 1.16313(16) 0.88602(12) 0.69496(9) 0.0113(3) Uani 1 1 d . . . . .
C23 C 1.22714(16) 0.92157(13) 0.65005(9) 0.0132(3) Uani 1 1 d . . . . .
C24 C 1.34955(16) 0.98104(13) 0.67400(9) 0.0139(3) Uani 1 1 d . . . . .
C25 C 1.40876(16) 1.00251(13) 0.74401(9) 0.0150(3) Uani 1 1 d . . . . .
C26 C 1.35262(16) 0.96627(12) 0.78981(9) 0.0132(3) Uani 1 1 d . . . . .
C27 C 1.42501(17) 0.98527(14) 0.86358(9) 0.0168(4) Uani 1 1 d . . . . .
C271 C 1.56036(19) 1.05080(17) 0.87988(11) 0.0259(4) Uani 1 1 d . . . . .
C272 C 1.3616(2) 1.02873(19) 0.91169(11) 0.0281(5) Uani 1 1 d . . . . .
C273 C 1.4282(2) 0.89349(16) 0.87704(11) 0.0242(4) Uani 1 1 d . . . . .
C28 C 1.41872(17) 1.02585(14) 0.62728(10) 0.0178(4) Uani 1 1 d . . . . .
C281 C 1.3633(2) 0.9663(2) 0.55369(12) 0.0381(6) Uani 1 1 d . . . . .
C282 C 1.4080(2) 1.12156(19) 0.63203(16) 0.0353(6) Uani 1 1 d . . . . .
C283 C 1.55748(19) 1.03831(16) 0.64688(12) 0.0230(4) Uani 1 1 d . . . . .
C31 C 1.10966(16) 0.69835(12) 0.85533(9) 0.0130(3) Uani 1 1 d . . . . .
C32 C 1.19657(17) 0.65919(13) 0.83675(10) 0.0169(4) Uani 1 1 d . . . . .
C33 C 1.29906(19) 0.66686(15) 0.88779(11) 0.0217(4) Uani 1 1 d . . . . .
C34 C 1.31457(19) 0.71063(15) 0.95488(11) 0.0222(4) Uani 1 1 d . . . . .
C35 C 1.22830(18) 0.74868(14) 0.97189(10) 0.0196(4) Uani 1 1 d . . . . .
C36 C 1.12491(17) 0.74375(13) 0.92282(9) 0.0154(3) Uani 1 1 d . . . . .
C37 C 1.02981(19) 0.78303(14) 0.94393(10) 0.0194(4) Uani 1 1 d . . . . .
C371 C 1.0895(2) 0.88167(16) 0.99051(12) 0.0293(5) Uani 1 1 d . . . . .
C372 C 0.9497(2) 0.72009(18) 0.97736(14) 0.0321(5) Uani 1 1 d . . . . .
C38 C 1.18493(19) 0.61176(15) 0.76389(10) 0.0212(4) Uani 1 1 d . . . . .
C381 C 1.2911(2) 0.66715(19) 0.73952(12) 0.0288(5) Uani 1 1 d . . . . .
C382 C 1.1815(3) 0.51208(19) 0.75498(15) 0.0381(6) Uani 1 1 d . . . . .
C41 C 0.97780(16) 0.80019(13) 0.60520(9) 0.0131(3) Uani 1 1 d . . . . .
C42 C 0.92253(17) 0.85772(14) 0.57725(9) 0.0171(4) Uani 1 1 d . . . . .
C43 C 0.86009(19) 0.82585(17) 0.50836(10) 0.0247(4) Uani 1 1 d . . . . .
C44 C 0.8526(2) 0.74197(18) 0.46864(11) 0.0293(5) Uani 1 1 d . . . . .
C45 C 0.9105(2) 0.68800(17) 0.49643(10) 0.0262(4) Uani 1 1 d . . . . .
C46 C 0.97644(17) 0.71689(14) 0.56500(9) 0.0172(4) Uani 1 1 d . . . . .
C47 C 1.05348(18) 0.66272(14) 0.59177(10) 0.0187(4) Uani 1 1 d . . . . .
C471 C 1.1580(2) 0.66762(16) 0.55651(12) 0.0247(4) Uani 1 1 d . . . . .
C472 C 0.9758(2) 0.56248(15) 0.58452(12) 0.0256(4) Uani 1 1 d . . . . .
C48 C 0.92877(19) 0.95084(15) 0.61890(11) 0.0224(4) Uani 1 1 d . . . . .
C481 C 1.0309(3) 1.0317(2) 0.6104(3) 0.0551(10) Uani 1 1 d . . . . .
C482 C 0.8070(2) 0.97015(19) 0.60227(16) 0.0331(5) Uani 1 1 d . . . . .
C51 C 0.90643(17) 0.96218(13) 0.79416(9) 0.0150(3) Uani 1 1 d . . . . .
C52 C 1.02517(18) 1.00575(14) 0.83946(11) 0.0204(4) Uani 1 1 d . . . . .
C53 C 1.0749(2) 1.10180(15) 0.86421(12) 0.0260(4) Uani 1 1 d . . . . .
C54 C 1.0079(2) 1.15494(15) 0.84237(13) 0.0286(5) Uani 1 1 d . . . . .
C55 C 0.8905(2) 1.11194(16) 0.79706(13) 0.0304(5) Uani 1 1 d . . . . .
C56 C 0.8391(2) 1.01597(15) 0.77338(11) 0.0233(4) Uani 1 1 d . . . . .
C61 C 0.77514(16) 0.80892(13) 0.83642(9) 0.0144(3) Uani 1 1 d . . . . .
C62 C 0.78665(18) 0.87700(14) 0.89386(10) 0.0189(4) Uani 1 1 d . . . . .
C63 C 0.7265(2) 0.85301(17) 0.94210(11) 0.0249(4) Uani 1 1 d . . . . .
C64 C 0.6550(2) 0.76202(18) 0.93371(11) 0.0270(5) Uani 1 1 d . . . . .
C65 C 0.6437(2) 0.69367(16) 0.87686(11) 0.0244(4) Uani 1 1 d . . . . .
C66 C 0.70344(18) 0.71694(14) 0.82848(10) 0.0185(4) Uani 1 1 d . . . . .
C71 C 0.70215(16) 0.80234(12) 0.69897(9) 0.0136(3) Uani 1 1 d . . . . .
C72 C 0.59572(17) 0.81979(14) 0.71084(10) 0.0177(4) Uani 1 1 d . . . . .
C73 C 0.49004(18) 0.79592(15) 0.65743(11) 0.0210(4) Uani 1 1 d . . . . .
C74 C 0.48861(18) 0.75399(15) 0.59214(11) 0.0219(4) Uani 1 1 d . . . . .
C75 C 0.59254(18) 0.73489(14) 0.58032(10) 0.0195(4) Uani 1 1 d . . . . .
C76 C 0.69867(17) 0.75856(13) 0.63350(9) 0.0152(3) Uani 1 1 d . . . . .
C1 C 1.1213(3) 0.6711(2) 0.35551(16) 0.0450(7) Uani 1 1 d . . . . .
H1A H 1.1334 0.6261 0.3192 0.054 Uiso 1 1 calc R U . . .
H1B H 1.0711 0.6358 0.3809 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 1.26785(8) 0.74397(6) 0.41076(4) 0.0579(2) Uani 1 1 d . . . . .
Cl2 Cl 1.03973(11) 0.73400(7) 0.31899(6) 0.0761(3) Uani 1 1 d . . . . .
C2 C 0.2988(6) 0.2015(4) 0.7844(3) 0.0662(16) Uani 0.6570(14) 1 d . . P . .
H2A H 0.3418 0.1631 0.7626 0.079 Uiso 0.6570(14) 1 calc R U P . .
H2B H 0.2157 0.1597 0.7837 0.079 Uiso 0.6570(14) 1 calc R U P . .
Cl3 Cl 0.38751(16) 0.26024(14) 0.86982(11) 0.0935(6) Uani 0.6570(14) 1 d . . P
. .
Cl4 Cl 0.2798(2) 0.27836(14) 0.73948(10) 0.0880(5) Uani 0.6570(14) 1 d . . P .
.
C3 C 0.3441(10) 0.4650(9) 0.9209(6) 0.0662(16) Uani 0.2186(15) 1 d D . P B -1
H3A H 0.2986 0.5052 0.9071 0.079 Uiso 0.2186(15) 1 calc R U P B -1
H3B H 0.3550 0.4278 0.8798 0.079 Uiso 0.2186(15) 1 calc R U P B -1
Cl5 Cl 0.4914(5) 0.5335(4) 0.9782(4) 0.0935(6) Uani 0.2186(15) 1 d D . P B -1
Cl6 Cl 0.2595(6) 0.3918(4) 0.9615(3) 0.0880(5) Uani 0.2186(15) 1 d D . P B -1
C4 C 0.3974(13) 0.4478(18) 0.9829(10) 0.0662(16) Uani 0.1245(15) 1 d D . P C -2
H4A H 0.4158 0.3904 0.9832 0.079 Uiso 0.1245(15) 1 calc R U P C -2
H4B H 0.4122 0.4867 1.0294 0.079 Uiso 0.1245(15) 1 calc R U P C -2
Cl7 Cl 0.4622(9) 0.5090(8) 0.9281(6) 0.0935(6) Uani 0.1245(15) 1 d D . P C -2
Cl8 Cl 0.2528(10) 0.4313(8) 0.9258(5) 0.0880(5) Uani 0.1245(15) 1 d D . P C -2
H13 H 0.967(2) 0.5497(17) 0.8598(12) 0.019(6) Uiso 1 1 d . . . . .
H15 H 0.632(2) 0.3854(17) 0.7262(12) 0.020(6) Uiso 1 1 d . . . . .
H17A H 0.435(3) 0.376(2) 0.5835(15) 0.035(7) Uiso 1 1 d . . . . .
H17B H 0.467(2) 0.3718(18) 0.6566(14) 0.026(7) Uiso 1 1 d . . . . .
H17C H 0.540(2) 0.3374(19) 0.6110(13) 0.026(7) Uiso 1 1 d . . . . .
H17D H 0.569(3) 0.481(2) 0.5392(15) 0.039(8) Uiso 1 1 d . . . . .
H17E H 0.685(3) 0.452(2) 0.5677(15) 0.037(8) Uiso 1 1 d . . . . .
H17F H 0.694(3) 0.556(2) 0.5855(14) 0.032(7) Uiso 1 1 d . . . . .
H17G H 0.491(3) 0.5380(19) 0.6977(15) 0.033(7) Uiso 1 1 d . . . . .
H17H H 0.579(2) 0.6125(18) 0.6706(13) 0.022(6) Uiso 1 1 d . . . . .
H17I H 0.457(3) 0.537(2) 0.6202(15) 0.036(7) Uiso 1 1 d . . . . .
H23 H 1.183(2) 0.9033(16) 0.6023(12) 0.015(5) Uiso 1 1 d . . . . .
H25 H 1.492(2) 1.0438(16) 0.7616(11) 0.013(5) Uiso 1 1 d . . . . .
H27A H 1.604(3) 1.058(2) 0.9284(15) 0.035(7) Uiso 1 1 d . . . . .
H27B H 1.611(3) 1.027(2) 0.8530(15) 0.038(8) Uiso 1 1 d . . . . .
H27C H 1.566(3) 1.113(2) 0.8726(14) 0.030(7) Uiso 1 1 d . . . . .
H27D H 1.363(3) 1.086(2) 0.9046(15) 0.034(8) Uiso 1 1 d . . . . .
H27E H 1.275(3) 0.9876(19) 0.9052(13) 0.029(7) Uiso 1 1 d . . . . .
H27F H 1.411(3) 1.042(2) 0.9590(16) 0.041(8) Uiso 1 1 d . . . . .
H27G H 1.341(3) 0.848(2) 0.8700(14) 0.036(7) Uiso 1 1 d . . . . .
H27H H 1.476(3) 0.9044(19) 0.9244(14) 0.031(7) Uiso 1 1 d . . . . .
H27I H 1.473(3) 0.863(2) 0.8468(15) 0.035(7) Uiso 1 1 d . . . . .
H28A H 1.362(3) 0.905(3) 0.5478(18) 0.060(11) Uiso 1 1 d . . . . .
H28B H 1.399(3) 0.995(2) 0.5251(17) 0.046(9) Uiso 1 1 d . . . . .
H28C H 1.276(3) 0.959(2) 0.5349(16) 0.045(9) Uiso 1 1 d . . . . .
H28D H 1.445(3) 1.159(2) 0.6782(16) 0.036(8) Uiso 1 1 d . . . . .
H28E H 1.317(3) 1.113(2) 0.6174(15) 0.042(8) Uiso 1 1 d . . . . .
H28F H 1.445(3) 1.150(2) 0.5980(17) 0.050(9) Uiso 1 1 d . . . . .
H28G H 1.567(3) 0.979(2) 0.6468(16) 0.043(8) Uiso 1 1 d . . . . .
H28H H 1.603(3) 1.080(2) 0.6921(15) 0.035(7) Uiso 1 1 d . . . . .
H28I H 1.598(2) 1.0616(18) 0.6156(14) 0.027(7) Uiso 1 1 d . . . . .
H33 H 1.359(2) 0.6413(17) 0.8753(13) 0.022(6) Uiso 1 1 d . . . . .
H34 H 1.382(3) 0.7161(19) 0.9871(14) 0.030(7) Uiso 1 1 d . . . . .
H35 H 1.240(3) 0.7787(19) 1.0184(14) 0.030(7) Uiso 1 1 d . . . . .
H37 H 0.975(3) 0.7828(18) 0.9046(14) 0.029(7) Uiso 1 1 d . . . . .
H37A H 1.024(3) 0.910(2) 0.9993(14) 0.034(7) Uiso 1 1 d . . . . .
H37B H 1.139(3) 0.882(2) 1.0362(15) 0.034(7) Uiso 1 1 d . . . . .
H37C H 1.141(3) 0.919(2) 0.9712(17) 0.053(10) Uiso 1 1 d . . . . .
H37D H 1.002(3) 0.715(2) 1.0159(16) 0.040(8) Uiso 1 1 d . . . . .
H37E H 0.892(3) 0.747(2) 0.9918(15) 0.036(7) Uiso 1 1 d . . . . .
H37F H 0.907(3) 0.659(2) 0.9464(17) 0.051(9) Uiso 1 1 d . . . . .
H38 H 1.109(2) 0.6083(17) 0.7355(13) 0.023(6) Uiso 1 1 d . . . . .
H38A H 1.288(3) 0.727(2) 0.7423(15) 0.039(8) Uiso 1 1 d . . . . .
H38B H 1.284(3) 0.636(2) 0.6937(15) 0.037(8) Uiso 1 1 d . . . . .
H38C H 1.374(3) 0.6726(19) 0.7676(14) 0.031(7) Uiso 1 1 d . . . . .
H38D H 1.262(3) 0.514(2) 0.7774(17) 0.050(9) Uiso 1 1 d . . . . .
H38E H 1.169(3) 0.482(2) 0.7059(16) 0.040(8) Uiso 1 1 d . . . . .
H38F H 1.112(3) 0.479(2) 0.7685(17) 0.050(9) Uiso 1 1 d . . . . .
H43 H 0.819(3) 0.8632(19) 0.4903(14) 0.029(7) Uiso 1 1 d . . . . .
H44 H 0.812(3) 0.722(2) 0.4260(16) 0.039(8) Uiso 1 1 d . . . . .
H45 H 0.908(3) 0.631(2) 0.4708(15) 0.036(8) Uiso 1 1 d . . . . .
H47 H 1.094(2) 0.6933(17) 0.6402(12) 0.018(6) Uiso 1 1 d . . . . .
H47A H 1.212(3) 0.636(2) 0.5725(15) 0.038(8) Uiso 1 1 d . . . . .
H47B H 1.127(3) 0.639(2) 0.5082(15) 0.034(7) Uiso 1 1 d . . . . .
H47C H 1.207(3) 0.733(2) 0.5621(13) 0.029(7) Uiso 1 1 d . . . . .
H47D H 1.033(3) 0.5281(19) 0.5998(14) 0.032(7) Uiso 1 1 d . . . . .
H47E H 0.931(3) 0.5298(19) 0.5377(15) 0.032(7) Uiso 1 1 d . . . . .
H47F H 0.921(3) 0.5586(18) 0.6114(14) 0.028(7) Uiso 1 1 d . . . . .
H48 H 0.946(3) 0.950(2) 0.6669(15) 0.036(7) Uiso 1 1 d . . . . .
H48A H 1.013(5) 1.026(4) 0.570(3) 0.10(2) Uiso 1 1 d . . . . .
H48B H 1.119(4) 1.028(3) 0.6257(19) 0.068(11) Uiso 1 1 d . . . . .
H48C H 1.030(3) 1.088(3) 0.6377(19) 0.062(11) Uiso 1 1 d . . . . .
H48D H 0.814(3) 1.029(2) 0.6336(16) 0.042(8) Uiso 1 1 d . . . . .
H48E H 0.786(3) 0.972(2) 0.5551(17) 0.048(9) Uiso 1 1 d . . . . .
H48F H 0.735(3) 0.919(2) 0.6060(17) 0.054(9) Uiso 1 1 d . . . . .
H52 H 1.074(3) 0.970(2) 0.8538(14) 0.033(7) Uiso 1 1 d . . . . .
H53 H 1.153(3) 1.1302(19) 0.8955(14) 0.028(7) Uiso 1 1 d . . . . .
H54 H 1.042(3) 1.218(2) 0.8569(14) 0.031(7) Uiso 1 1 d . . . . .
H55 H 0.844(3) 1.147(2) 0.7813(17) 0.051(9) Uiso 1 1 d . . . . .
H56 H 0.760(3) 0.987(2) 0.7427(15) 0.034(7) Uiso 1 1 d . . . . .
H62 H 0.833(2) 0.9404(18) 0.9006(12) 0.021(6) Uiso 1 1 d . . . . .
H63 H 0.735(3) 0.9003(19) 0.9806(14) 0.032(7) Uiso 1 1 d . . . . .
H64 H 0.614(3) 0.749(2) 0.9668(15) 0.039(8) Uiso 1 1 d . . . . .
H65 H 0.596(3) 0.633(2) 0.8691(14) 0.033(7) Uiso 1 1 d . . . . .
H66 H 0.694(2) 0.6717(18) 0.7906(13) 0.023(6) Uiso 1 1 d . . . . .
H72 H 0.595(2) 0.8461(17) 0.7573(13) 0.022(6) Uiso 1 1 d . . . . .
H73 H 0.418(3) 0.8094(18) 0.6656(13) 0.028(7) Uiso 1 1 d . . . . .
H74 H 0.418(2) 0.7369(17) 0.5561(13) 0.022(6) Uiso 1 1 d . . . . .
H75 H 0.594(2) 0.7055(17) 0.5363(13) 0.021(6) Uiso 1 1 d . . . . .
H76 H 0.768(2) 0.7470(16) 0.6248(12) 0.016(6) 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
Ru N1 1.9396(15) . ?
Ru N2 1.9918(15) . ?
Ru O2 2.0201(12) . ?
Ru O1 2.0852(13) . ?
Ru P 2.2853(5) . ?
P C51 1.8227(19) . ?
P C61 1.8251(18) . ?
P C71 1.8261(18) . ?
O1 C11 1.319(2) . ?
O2 C21 1.315(2) . ?
N1 C12 1.386(2) . ?
N1 C31 1.447(2) . ?
N2 C22 1.384(2) . ?
N2 C41 1.440(2) . ?
C11 C12 1.415(2) . ?
C11 C16 1.429(2) . ?
C12 C13 1.401(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.95(2) . ?
C14 C15 1.411(3) . ?
C14 C18 1.534(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.95(3) . ?
C16 C17 1.539(3) . ?
C17 C173 1.532(3) . ?
C17 C172 1.535(3) . ?
C17 C171 1.538(3) . ?
C171 H17A 0.96(3) . ?
C171 H17B 0.91(3) . ?
C171 H17C 0.99(3) . ?
C172 H17D 0.99(3) . ?
C172 H17E 0.99(3) . ?
C172 H17F 0.94(3) . ?
C173 H17G 1.00(3) . ?
C173 H17H 0.95(3) . ?
C173 H17I 0.95(3) . ?
C18 C181 1.481(5) . ?
C18 C184 1.512(9) . ?
C18 C183 1.532(4) . ?
C18 C186 1.555(9) . ?
C18 C182 1.566(4) . ?
C18 C185 1.592(10) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18P 0.9800 . ?
C184 H18Q 0.9800 . ?
C184 H18R 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C186 H18L 0.9800 . ?
C21 C22 1.414(2) . ?
C21 C26 1.428(2) . ?
C22 C23 1.411(2) . ?
C23 C24 1.377(2) . ?
C23 H23 0.97(2) . ?
C24 C25 1.417(3) . ?
C24 C28 1.534(2) . ?
C25 C26 1.385(2) . ?
C25 H25 0.94(2) . ?
C26 C27 1.532(2) . ?
C27 C272 1.528(3) . ?
C27 C271 1.531(3) . ?
C27 C273 1.536(3) . ?
C271 H27A 1.01(3) . ?
C271 H27B 0.99(3) . ?
C271 H27C 1.01(3) . ?
C272 H27D 0.94(3) . ?
C272 H27E 0.99(3) . ?
C272 H27F 0.99(3) . ?
C273 H27G 1.02(3) . ?
C273 H27H 0.99(3) . ?
C273 H27I 1.03(3) . ?
C28 C281 1.529(3) . ?
C28 C283 1.529(3) . ?
C28 C282 1.533(3) . ?
C281 H28A 0.95(4) . ?
C281 H28B 0.91(3) . ?
C281 H28C 0.98(3) . ?
C282 H28D 0.96(3) . ?
C282 H28E 1.00(3) . ?
C282 H28F 1.02(3) . ?
C283 H28G 0.98(3) . ?
C283 H28H 0.98(3) . ?
C283 H28I 0.95(3) . ?
C31 C36 1.399(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.396(3) . ?
C32 C38 1.517(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.95(3) . ?
C34 C35 1.380(3) . ?
C34 H34 0.90(3) . ?
C35 C36 1.395(3) . ?
C35 H35 0.96(3) . ?
C36 C37 1.513(3) . ?
C37 C371 1.524(3) . ?
C37 C372 1.526(3) . ?
C37 H37 0.94(3) . ?
C371 H37A 1.02(3) . ?
C371 H37B 1.01(3) . ?
C371 H37C 0.92(4) . ?
C372 H37D 0.94(3) . ?
C372 H37E 0.95(3) . ?
C372 H37F 0.96(4) . ?
C38 C381 1.528(3) . ?
C38 C382 1.528(3) . ?
C38 H38 0.94(3) . ?
C381 H38A 0.95(3) . ?
C381 H38B 0.96(3) . ?
C381 H38C 1.00(3) . ?
C382 H38D 0.95(4) . ?
C382 H38E 1.00(3) . ?
C382 H38F 0.94(4) . ?
C41 C46 1.400(3) . ?
C41 C42 1.412(3) . ?
C42 C43 1.394(3) . ?
C42 C48 1.518(3) . ?
C43 C44 1.377(4) . ?
C43 H43 0.95(3) . ?
C44 C45 1.381(4) . ?
C44 H44 0.87(3) . ?
C45 C46 1.399(3) . ?
C45 H45 0.94(3) . ?
C46 C47 1.517(3) . ?
C47 C472 1.526(3) . ?
C47 C471 1.532(3) . ?
C47 H47 0.98(2) . ?
C471 H47A 0.96(3) . ?
C471 H47B 0.97(3) . ?
C471 H47C 0.98(3) . ?
C472 H47D 1.02(3) . ?
C472 H47E 0.97(3) . ?
C472 H47F 0.93(3) . ?
C48 C482 1.527(3) . ?
C48 C481 1.529(4) . ?
C48 H48 0.99(3) . ?
C481 H48A 0.82(5) . ?
C481 H48B 1.03(4) . ?
C481 H48C 0.96(4) . ?
C482 H48D 0.99(3) . ?
C482 H48E 0.98(3) . ?
C482 H48F 1.00(4) . ?
C51 C56 1.390(3) . ?
C51 C52 1.394(3) . ?
C52 C53 1.390(3) . ?
C52 H52 0.97(3) . ?
C53 C54 1.386(3) . ?
C53 H53 0.93(3) . ?
C54 C55 1.383(3) . ?
C54 H54 0.91(3) . ?
C55 C56 1.388(3) . ?
C55 H55 0.94(3) . ?
C56 H56 0.93(3) . ?
C61 C62 1.393(3) . ?
C61 C66 1.396(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.95(3) . ?
C63 C64 1.380(3) . ?
C63 H63 0.95(3) . ?
C64 C65 1.387(3) . ?
C64 H64 0.93(3) . ?
C65 C66 1.385(3) . ?
C65 H65 0.92(3) . ?
C66 H66 0.92(3) . ?
C71 C76 1.391(3) . ?
C71 C72 1.402(2) . ?
C72 C73 1.388(3) . ?
C72 H72 0.98(3) . ?
C73 C74 1.387(3) . ?
C73 H73 0.97(3) . ?
C74 C75 1.385(3) . ?
C74 H74 0.93(3) . ?
C75 C76 1.389(3) . ?
C75 H75 0.95(3) . ?
C76 H76 0.92(2) . ?
C1 Cl2 1.747(3) . ?
C1 Cl1 1.759(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl4 1.715(5) . ?
C2 Cl3 1.779(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl6 1.752(8) . ?
C3 Cl5 1.766(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl8 1.778(10) . ?
C4 Cl7 1.781(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru N2 149.54(6) . . ?
N1 Ru O2 92.74(6) . . ?
N2 Ru O2 79.05(5) . . ?
N1 Ru O1 78.21(6) . . ?
N2 Ru O1 104.48(5) . . ?
O2 Ru O1 167.64(5) . . ?
N1 Ru P 110.41(5) . . ?
N2 Ru P 100.00(4) . . ?
O2 Ru P 108.04(4) . . ?
O1 Ru P 83.23(4) . . ?
C51 P C61 102.89(8) . . ?
C51 P C71 106.21(8) . . ?
C61 P C71 100.72(8) . . ?
C51 P Ru 113.16(6) . . ?
C61 P Ru 115.70(6) . . ?
C71 P Ru 116.51(6) . . ?
C11 O1 Ru 114.24(11) . . ?
C21 O2 Ru 115.57(11) . . ?
C12 N1 C31 115.14(14) . . ?
C12 N1 Ru 118.21(12) . . ?
C31 N1 Ru 125.41(11) . . ?
C22 N2 C41 114.99(14) . . ?
C22 N2 Ru 114.67(11) . . ?
C41 N2 Ru 128.96(11) . . ?
O1 C11 C12 115.97(15) . . ?
O1 C11 C16 125.17(16) . . ?
C12 C11 C16 118.86(16) . . ?
N1 C12 C13 124.75(17) . . ?
N1 C12 C11 113.17(15) . . ?
C13 C12 C11 122.05(17) . . ?
C14 C13 C12 119.67(18) . . ?
C14 C13 H13 123.6(15) . . ?
C12 C13 H13 116.6(15) . . ?
C13 C14 C15 117.88(18) . . ?
C13 C14 C18 120.47(18) . . ?
C15 C14 C18 121.50(18) . . ?
C16 C15 C14 124.87(18) . . ?
C16 C15 H15 116.4(15) . . ?
C14 C15 H15 118.8(15) . . ?
C15 C16 C11 116.64(17) . . ?
C15 C16 C17 120.79(17) . . ?
C11 C16 C17 122.51(17) . . ?
C173 C17 C172 110.32(18) . . ?
C173 C17 C171 106.87(18) . . ?
C172 C17 C171 107.27(17) . . ?
C173 C17 C16 109.34(16) . . ?
C172 C17 C16 110.80(16) . . ?
C171 C17 C16 112.15(17) . . ?
C17 C171 H17A 108.6(17) . . ?
C17 C171 H17B 113.2(17) . . ?
H17A C171 H17B 110(2) . . ?
C17 C171 H17C 111.4(16) . . ?
H17A C171 H17C 108(2) . . ?
H17B C171 H17C 106(2) . . ?
C17 C172 H17D 109.9(17) . . ?
C17 C172 H17E 109.3(17) . . ?
H17D C172 H17E 108(2) . . ?
C17 C172 H17F 111.5(17) . . ?
H17D C172 H17F 108(2) . . ?
H17E C172 H17F 110(2) . . ?
C17 C173 H17G 109.4(16) . . ?
C17 C173 H17H 110.7(15) . . ?
H17G C173 H17H 109(2) . . ?
C17 C173 H17I 108.3(18) . . ?
H17G C173 H17I 109(2) . . ?
H17H C173 H17I 111(2) . . ?
C181 C18 C183 110.0(3) . . ?
C181 C18 C14 109.1(2) . . ?
C184 C18 C14 112.5(8) . . ?
C183 C18 C14 112.3(2) . . ?
C184 C18 C186 118.0(14) . . ?
C14 C18 C186 113.9(6) . . ?
C181 C18 C182 111.5(3) . . ?
C183 C18 C182 104.8(3) . . ?
C14 C18 C182 109.2(2) . . ?
C184 C18 C185 104.1(15) . . ?
C14 C18 C185 105.1(6) . . ?
C186 C18 C185 101.1(11) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C18 C184 H18P 109.5 . . ?
C18 C184 H18Q 109.5 . . ?
H18P C184 H18Q 109.5 . . ?
C18 C184 H18R 109.5 . . ?
H18P C184 H18R 109.5 . . ?
H18Q C184 H18R 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18J 109.5 . . ?
C18 C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
C18 C186 H18L 109.5 . . ?
H18J C186 H18L 109.5 . . ?
H18K C186 H18L 109.5 . . ?
O2 C21 C22 115.88(15) . . ?
O2 C21 C26 124.50(16) . . ?
C22 C21 C26 119.58(16) . . ?
N2 C22 C23 124.96(16) . . ?
N2 C22 C21 114.03(15) . . ?
C23 C22 C21 120.94(16) . . ?
C24 C23 C22 120.23(16) . . ?
C24 C23 H23 120.9(14) . . ?
C22 C23 H23 118.9(14) . . ?
C23 C24 C25 117.88(16) . . ?
C23 C24 C28 121.38(16) . . ?
C25 C24 C28 120.70(16) . . ?
C26 C25 C24 124.42(17) . . ?
C26 C25 H25 116.3(14) . . ?
C24 C25 H25 119.3(14) . . ?
C25 C26 C21 116.83(16) . . ?
C25 C26 C27 121.99(16) . . ?
C21 C26 C27 121.09(16) . . ?
C272 C27 C271 108.08(18) . . ?
C272 C27 C26 110.35(16) . . ?
C271 C27 C26 112.36(16) . . ?
C272 C27 C273 108.99(18) . . ?
C271 C27 C273 107.71(17) . . ?
C26 C27 C273 109.25(16) . . ?
C27 C271 H27A 108.6(16) . . ?
C27 C271 H27B 114.2(18) . . ?
H27A C271 H27B 104(2) . . ?
C27 C271 H27C 112.1(16) . . ?
H27A C271 H27C 111(2) . . ?
H27B C271 H27C 107(2) . . ?
C27 C272 H27D 108.6(18) . . ?
C27 C272 H27E 111.8(16) . . ?
H27D C272 H27E 111(2) . . ?
C27 C272 H27F 109.1(18) . . ?
H27D C272 H27F 107(2) . . ?
H27E C272 H27F 110(2) . . ?
C27 C273 H27G 111.9(16) . . ?
C27 C273 H27H 110.6(16) . . ?
H27G C273 H27H 108(2) . . ?
C27 C273 H27I 111.7(16) . . ?
H27G C273 H27I 109(2) . . ?
H27H C273 H27I 106(2) . . ?
C281 C28 C283 107.35(19) . . ?
C281 C28 C282 109.0(2) . . ?
C283 C28 C282 108.23(18) . . ?
C281 C28 C24 111.03(17) . . ?
C283 C28 C24 111.86(16) . . ?
C282 C28 C24 109.30(17) . . ?
C28 C281 H28A 113(2) . . ?
C28 C281 H28B 111(2) . . ?
H28A C281 H28B 114(3) . . ?
C28 C281 H28C 113.6(19) . . ?
H28A C281 H28C 104(3) . . ?
H28B C281 H28C 100(3) . . ?
C28 C282 H28D 108.2(18) . . ?
C28 C282 H28E 108.3(18) . . ?
H28D C282 H28E 111(3) . . ?
C28 C282 H28F 111.1(19) . . ?
H28D C282 H28F 114(3) . . ?
H28E C282 H28F 104(2) . . ?
C28 C283 H28G 110.1(19) . . ?
C28 C283 H28H 113.4(17) . . ?
H28G C283 H28H 106(2) . . ?
C28 C283 H28I 111.4(16) . . ?
H28G C283 H28I 107(2) . . ?
H28H C283 H28I 108(2) . . ?
C36 C31 C32 121.29(16) . . ?
C36 C31 N1 120.01(16) . . ?
C32 C31 N1 118.63(16) . . ?
C33 C32 C31 118.04(18) . . ?
C33 C32 C38 119.20(17) . . ?
C31 C32 C38 122.74(17) . . ?
C34 C33 C32 121.30(19) . . ?
C34 C33 H33 120.3(15) . . ?
C32 C33 H33 118.4(15) . . ?
C35 C34 C33 119.65(18) . . ?
C35 C34 H34 120.0(18) . . ?
C33 C34 H34 120.4(18) . . ?
C34 C35 C36 121.38(19) . . ?
C34 C35 H35 119.1(17) . . ?
C36 C35 H35 119.5(17) . . ?
C35 C36 C31 118.34(17) . . ?
C35 C36 C37 119.71(17) . . ?
C31 C36 C37 121.88(16) . . ?
C36 C37 C371 112.73(18) . . ?
C36 C37 C372 110.45(17) . . ?
C371 C37 C372 110.36(19) . . ?
C36 C37 H37 108.2(16) . . ?
C371 C37 H37 109.0(17) . . ?
C372 C37 H37 105.9(17) . . ?
C37 C371 H37A 111.5(17) . . ?
C37 C371 H37B 110.3(16) . . ?
H37A C371 H37B 107(2) . . ?
C37 C371 H37C 110(2) . . ?
H37A C371 H37C 108(3) . . ?
H37B C371 H37C 110(3) . . ?
C37 C372 H37D 109.1(19) . . ?
C37 C372 H37E 109.6(18) . . ?
H37D C372 H37E 108(2) . . ?
C37 C372 H37F 110(2) . . ?
H37D C372 H37F 109(3) . . ?
H37E C372 H37F 111(3) . . ?
C32 C38 C381 110.65(18) . . ?
C32 C38 C382 111.63(19) . . ?
C381 C38 C382 110.7(2) . . ?
C32 C38 H38 109.8(15) . . ?
C381 C38 H38 107.4(16) . . ?
C382 C38 H38 106.5(16) . . ?
C38 C381 H38A 109.7(18) . . ?
C38 C381 H38B 110.3(18) . . ?
H38A C381 H38B 110(3) . . ?
C38 C381 H38C 110.9(16) . . ?
H38A C381 H38C 109(2) . . ?
H38B C381 H38C 107(2) . . ?
C38 C382 H38D 108(2) . . ?
C38 C382 H38E 109.3(18) . . ?
H38D C382 H38E 105(3) . . ?
C38 C382 H38F 108(2) . . ?
H38D C382 H38F 118(3) . . ?
H38E C382 H38F 108(3) . . ?
C46 C41 C42 121.66(17) . . ?
C46 C41 N2 117.60(16) . . ?
C42 C41 N2 120.73(16) . . ?
C43 C42 C41 117.31(19) . . ?
C43 C42 C48 119.91(18) . . ?
C41 C42 C48 122.78(17) . . ?
C44 C43 C42 121.8(2) . . ?
C44 C43 H43 121.1(16) . . ?
C42 C43 H43 117.0(16) . . ?
C43 C44 C45 120.02(19) . . ?
C43 C44 H44 121(2) . . ?
C45 C44 H44 119(2) . . ?
C44 C45 C46 120.9(2) . . ?
C44 C45 H45 122.3(18) . . ?
C46 C45 H45 116.8(18) . . ?
C45 C46 C41 118.16(19) . . ?
C45 C46 C47 119.51(18) . . ?
C41 C46 C47 122.07(16) . . ?
C46 C47 C472 113.38(17) . . ?
C46 C47 C471 109.02(17) . . ?
C472 C47 C471 111.24(17) . . ?
C46 C47 H47 108.1(14) . . ?
C472 C47 H47 107.6(14) . . ?
C471 C47 H47 107.2(14) . . ?
C47 C471 H47A 112.9(18) . . ?
C47 C471 H47B 112.8(17) . . ?
H47A C471 H47B 105(2) . . ?
C47 C471 H47C 109.7(16) . . ?
H47A C471 H47C 110(2) . . ?
H47B C471 H47C 105(2) . . ?
C47 C472 H47D 110.1(16) . . ?
C47 C472 H47E 111.1(17) . . ?
H47D C472 H47E 107(2) . . ?
C47 C472 H47F 112.1(17) . . ?
H47D C472 H47F 106(2) . . ?
H47E C472 H47F 110(2) . . ?
C42 C48 C482 114.03(19) . . ?
C42 C48 C481 112.2(2) . . ?
C482 C48 C481 106.8(2) . . ?
C42 C48 H48 107.1(17) . . ?
C482 C48 H48 106.8(17) . . ?
C481 C48 H48 109.7(17) . . ?
C48 C481 H48A 104(4) . . ?
C48 C481 H48B 112(2) . . ?
H48A C481 H48B 109(4) . . ?
C48 C481 H48C 108(2) . . ?
H48A C481 H48C 114(4) . . ?
H48B C481 H48C 108(3) . . ?
C48 C482 H48D 110.4(18) . . ?
C48 C482 H48E 109.8(19) . . ?
H48D C482 H48E 111(3) . . ?
C48 C482 H48F 110.8(19) . . ?
H48D C482 H48F 109(3) . . ?
H48E C482 H48F 106(3) . . ?
C56 C51 C52 119.24(18) . . ?
C56 C51 P 122.89(15) . . ?
C52 C51 P 117.79(14) . . ?
C53 C52 C51 120.30(19) . . ?
C53 C52 H52 119.1(17) . . ?
C51 C52 H52 120.6(17) . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 H53 120.2(17) . . ?
C52 C53 H53 119.7(17) . . ?
C55 C54 C53 119.8(2) . . ?
C55 C54 H54 120.3(18) . . ?
C53 C54 H54 119.9(18) . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 121(2) . . ?
C56 C55 H55 119(2) . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 120.6(18) . . ?
C51 C56 H56 119.2(18) . . ?
C62 C61 C66 119.18(17) . . ?
C62 C61 P 122.54(15) . . ?
C66 C61 P 118.19(14) . . ?
C63 C62 C61 119.9(2) . . ?
C63 C62 H62 118.4(15) . . ?
C61 C62 H62 121.7(15) . . ?
C64 C63 C62 120.6(2) . . ?
C64 C63 H63 120.8(17) . . ?
C62 C63 H63 118.6(17) . . ?
C63 C64 C65 119.86(19) . . ?
C63 C64 H64 117.8(19) . . ?
C65 C64 H64 122.3(19) . . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 H65 117.7(18) . . ?
C64 C65 H65 122.3(18) . . ?
C65 C66 C61 120.46(19) . . ?
C65 C66 H66 119.5(16) . . ?
C61 C66 H66 120.0(16) . . ?
C76 C71 C72 119.01(17) . . ?
C76 C71 P 120.26(13) . . ?
C72 C71 P 120.73(14) . . ?
C73 C72 C71 120.14(18) . . ?
C73 C72 H72 120.1(15) . . ?
C71 C72 H72 119.6(15) . . ?
C74 C73 C72 120.28(18) . . ?
C74 C73 H73 119.8(16) . . ?
C72 C73 H73 119.9(16) . . ?
C75 C74 C73 119.83(18) . . ?
C75 C74 H74 119.3(16) . . ?
C73 C74 H74 120.9(16) . . ?
C74 C75 C76 120.24(19) . . ?
C74 C75 H75 121.7(15) . . ?
C76 C75 H75 118.0(15) . . ?
C75 C76 C71 120.46(17) . . ?
C75 C76 H76 119.5(15) . . ?
C71 C76 H76 120.0(15) . . ?
Cl2 C1 Cl1 111.77(16) . . ?
Cl2 C1 H1A 109.3 . . ?
Cl1 C1 H1A 109.3 . . ?
Cl2 C1 H1B 109.3 . . ?
Cl1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
Cl4 C2 Cl3 111.3(3) . . ?
Cl4 C2 H2A 109.4 . . ?
Cl3 C2 H2A 109.4 . . ?
Cl4 C2 H2B 109.4 . . ?
Cl3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
Cl6 C3 Cl5 108.2(6) . . ?
Cl6 C3 H3A 110.1 . . ?
Cl5 C3 H3A 110.1 . . ?
Cl6 C3 H3B 110.1 . . ?
Cl5 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
Cl8 C4 Cl7 83.3(7) . . ?
Cl8 C4 H4A 114.8 . . ?
Cl7 C4 H4A 114.8 . . ?
Cl8 C4 H4B 114.8 . . ?
Cl7 C4 H4B 114.8 . . ?
H4A C4 H4B 111.8 . . ?

_refine_diff_density_max         1.422
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_prha_285_t
_database_code_depnum_ccdc_archive 'CCDC 2270332'
loop_
_audit_author_name
_audit_author_address
'Seth Brown' 'University of Notre Dame'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_vrf_PLAT972_prha_285_t          
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Os             -3.59 eA-3  
RESPONSE: Residual electron density around heavy atoms is not unusual.
;
_vrf_PLAT213_prha_285_t          
;
PROBLEM: Atom C28             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: C28 belongs to a disordered quaternary carbon of a tert-butyl.
We have decided not to model this disorder because no other meaningful
information would be gained.
;
_vrf_PLAT971_prha_285_t          
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Os              3.36 eA-3  
RESPONSE: Residual electron density around heavy atoms is not unusual.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 trans-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-
1,2-benzoiminoxolene)osmium
;
_chemical_name_common            trans-(Diso)2OsCl2
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_weight         1020.23

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'
Os Os -1.2165 7.6030 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3519(19)
_cell_length_b                   22.294(3)
_cell_length_c                   13.7682(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.3577(17)
_cell_angle_gamma                90
_cell_volume                     5239.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   0.5479
_exptl_transmission_factor_max   0.6367
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    2.573
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_recrystallization_method 
;
Slow diffusion of acetonitrile into dichloromethane
from a layered solution.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            110676
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.502
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11561
_reflns_number_gt                10532
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The iminoxolene ring 2 is disordered. The ring atoms, C23, C24
and C25, and the tert-butyl group at C28 are split into two
components. The disordered atoms were assigned to have similar
distances and thermal parameters, and the occupancy of the 
major component was found to be 66.22(1)%. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+46.5602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11561
_refine_ls_number_parameters     596
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_restrained_S_all      1.295
_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
Os Os 0.72709(2) 0.50703(2) 0.73980(2) 0.02726(8) Uani 1 1 d . . . . .
Cl1 Cl 0.71278(10) 0.57265(7) 0.86449(12) 0.0304(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71604(12) 0.43062(9) 0.62250(16) 0.0522(6) Uani 1 1 d . . . . .
O1 O 0.6210(2) 0.54002(19) 0.6734(3) 0.0259(9) Uani 1 1 d . . . . .
O2 O 0.8325(2) 0.47689(17) 0.7899(3) 0.0243(9) Uani 1 1 d . . . . .
N1 N 0.7580(3) 0.5714(2) 0.6590(4) 0.0255(11) Uani 1 1 d . . . . .
N2 N 0.7028(4) 0.4354(3) 0.8290(5) 0.0410(15) Uani 1 1 d . . . . .
C11 C 0.6259(4) 0.5931(3) 0.6364(5) 0.0257(13) Uani 1 1 d . . . . .
C12 C 0.7020(4) 0.6121(3) 0.6233(5) 0.0302(14) Uani 1 1 d . . . . .
C13 C 0.7150(4) 0.6661(3) 0.5770(5) 0.0341(15) Uani 1 1 d . . . . .
H13 H 0.766395 0.677143 0.569307 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6531(4) 0.7027(3) 0.5432(6) 0.0367(16) Uani 1 1 d . . . . .
C15 C 0.5773(4) 0.6839(3) 0.5581(5) 0.0335(15) Uani 1 1 d . . . . .
H15 H 0.534573 0.709964 0.534993 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5607(4) 0.6317(3) 0.6030(5) 0.0271(13) Uani 1 1 d . . . . .
C17 C 0.4789(4) 0.6145(3) 0.6201(5) 0.0319(15) Uani 1 1 d . . . . .
C18 C 0.6627(5) 0.7620(4) 0.4912(7) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.8378(4) 0.4215(3) 0.8287(6) 0.0385(18) Uani 1 1 d . . . . .
C22 C 0.7706(5) 0.3990(3) 0.8568(7) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.9071(5) 0.3865(4) 0.8379(8) 0.059(3) Uani 1 1 d . . . . .
C27 C 0.9790(5) 0.4089(5) 0.7990(8) 0.064(3) Uani 1 1 d . . . . .
C23 C 0.7758(7) 0.3408(5) 0.8892(12) 0.042(3) Uani 0.663(11) 1 d . U P A 1
H23 H 0.729608 0.322462 0.903260 0.051 Uiso 0.663(11) 1 calc R U P A 1
C24 C 0.8434(7) 0.3070(5) 0.9027(12) 0.042(3) Uani 0.663(11) 1 d . U P A 1
C25 C 0.9091(7) 0.3325(5) 0.8720(12) 0.039(3) Uani 0.663(11) 1 d . U P A 1
H25 H 0.955786 0.309641 0.876377 0.047 Uiso 0.663(11) 1 calc R U P A 1
C28 C 0.8445(9) 0.2433(6) 0.9420(16) 0.108(6) Uani 0.663(11) 1 d D U P A 1
C281 C 0.7795(12) 0.2302(8) 1.000(2) 0.119(7) Uani 0.663(11) 1 d D U P A 1
H28A H 0.728717 0.240594 0.959905 0.179 Uiso 0.663(11) 1 calc R U P A 1
H28B H 0.780048 0.187464 1.016915 0.179 Uiso 0.663(11) 1 calc R U P A 1
H28C H 0.787828 0.254093 1.060833 0.179 Uiso 0.663(11) 1 calc R U P A 1
C282 C 0.9240(10) 0.2278(8) 1.002(2) 0.123(7) Uani 0.663(11) 1 d D U P A 1
H28D H 0.923207 0.186601 1.026198 0.184 Uiso 0.663(11) 1 calc R U P A 1
H28E H 0.963874 0.231379 0.959840 0.184 Uiso 0.663(11) 1 calc R U P A 1
H28F H 0.936388 0.255458 1.057674 0.184 Uiso 0.663(11) 1 calc R U P A 1
C283 C 0.8325(14) 0.2014(7) 0.852(2) 0.141(8) Uani 0.663(11) 1 d D U P A 1
H28G H 0.781458 0.209608 0.810917 0.212 Uiso 0.663(11) 1 calc R U P A 1
H28H H 0.874074 0.208143 0.813985 0.212 Uiso 0.663(11) 1 calc R U P A 1
H28I H 0.834105 0.159625 0.874806 0.212 Uiso 0.663(11) 1 calc R U P A 1
C231 C 0.7556(15) 0.3486(11) 0.930(2) 0.043(4) Uani 0.337(11) 1 d . U P A 2
H231 H 0.709468 0.343701 0.957784 0.051 Uiso 0.337(11) 1 calc R U P A 2
C241 C 0.8209(14) 0.3127(11) 0.948(2) 0.043(3) Uani 0.337(11) 1 d . U P A 2
C251 C 0.8871(16) 0.3277(11) 0.909(2) 0.041(3) Uani 0.337(11) 1 d . U P A 2
H251 H 0.929027 0.299988 0.925362 0.049 Uiso 0.337(11) 1 calc R U P A 2
C29 C 0.8231(18) 0.2541(14) 1.020(3) 0.115(7) Uani 0.337(11) 1 d D U P A 2
C291 C 0.748(2) 0.2512(15) 1.063(4) 0.120(9) Uani 0.337(11) 1 d D U P A 2
H29A H 0.702573 0.247040 1.009140 0.181 Uiso 0.337(11) 1 calc R U P A 2
H29B H 0.749800 0.216611 1.107330 0.181 Uiso 0.337(11) 1 calc R U P A 2
H29C H 0.742150 0.288067 1.099898 0.181 Uiso 0.337(11) 1 calc R U P A 2
C292 C 0.894(2) 0.2606(14) 1.102(3) 0.119(9) Uani 0.337(11) 1 d D U P A 2
H29D H 0.885175 0.293506 1.146137 0.179 Uiso 0.337(11) 1 calc R U P A 2
H29E H 0.902059 0.223159 1.140139 0.179 Uiso 0.337(11) 1 calc R U P A 2
H29F H 0.940543 0.269208 1.073533 0.179 Uiso 0.337(11) 1 calc R U P A 2
C293 C 0.838(2) 0.2026(14) 0.952(4) 0.125(7) Uani 0.337(11) 1 d D U P A 2
H29G H 0.792030 0.198207 0.899133 0.188 Uiso 0.337(11) 1 calc R U P A 2
H29H H 0.884142 0.211386 0.923781 0.188 Uiso 0.337(11) 1 calc R U P A 2
H29I H 0.845658 0.165337 0.990387 0.188 Uiso 0.337(11) 1 calc R U P A 2
C31 C 0.8361(4) 0.5794(4) 0.6330(6) 0.0442(19) Uani 1 1 d . . . . .
C32 C 0.8499(6) 0.5557(5) 0.5465(8) 0.066(3) Uani 1 1 d . . . . .
C33 C 0.9259(7) 0.5600(7) 0.5287(11) 0.101(5) Uani 1 1 d . . . . .
H33 H 0.937882 0.543900 0.469256 0.121 Uiso 1 1 calc R U . . .
C34 C 0.9836(7) 0.5868(7) 0.5947(12) 0.101(5) Uani 1 1 d . . . . .
H34 H 1.035390 0.588349 0.581105 0.121 Uiso 1 1 calc R U . . .
C35 C 0.9681(5) 0.6117(5) 0.6807(10) 0.076(3) Uani 1 1 d . . . . .
H35 H 1.009244 0.630557 0.725041 0.091 Uiso 1 1 calc R U . . .
C36 C 0.8925(4) 0.6096(4) 0.7039(7) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.7864(7) 0.5296(5) 0.4689(7) 0.073(3) Uani 1 1 d . . . . .
H37 H 0.738891 0.523207 0.499373 0.087 Uiso 1 1 calc R U . . .
C38 C 0.8732(4) 0.6432(4) 0.7913(7) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.815567 0.638801 0.789421 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6474(5) 0.4354(3) 0.8988(6) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.5682(5) 0.4211(4) 0.8588(6) 0.049(2) Uani 1 1 d . . . . .
C43 C 0.5144(6) 0.4196(5) 0.9213(7) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.461114 0.410960 0.895150 0.089 Uiso 1 1 calc R U . . .
C44 C 0.5363(7) 0.4304(7) 1.0196(8) 0.094(5) Uani 1 1 d . . . . .
H44 H 0.498653 0.427880 1.061742 0.113 Uiso 1 1 calc R U . . .
C45 C 0.6129(6) 0.4450(6) 1.0585(8) 0.080(4) Uani 1 1 d . . . . .
H45 H 0.627052 0.452505 1.127311 0.096 Uiso 1 1 calc R U . . .
C46 C 0.6695(5) 0.4489(4) 0.9998(7) 0.056(3) Uani 1 1 d . . . . .
C47 C 0.5430(5) 0.4044(3) 0.7518(6) 0.046(2) Uani 1 1 d . . . . .
H47 H 0.572663 0.430592 0.712401 0.056 Uiso 1 1 calc R U . . .
C48 C 0.7524(5) 0.4677(4) 1.0483(7) 0.058(3) Uani 1 1 d . . . . .
H48 H 0.784233 0.474268 0.995443 0.070 Uiso 1 1 calc R U . . .
C171 C 0.4183(4) 0.6628(4) 0.5813(7) 0.048(2) Uani 1 1 d . . . . .
H17A H 0.416435 0.668296 0.510290 0.072 Uiso 1 1 calc R U . . .
H17B H 0.366588 0.650269 0.593014 0.072 Uiso 1 1 calc R U . . .
H17C H 0.433065 0.700667 0.615733 0.072 Uiso 1 1 calc R U . . .
C172 C 0.4530(4) 0.5554(3) 0.5661(6) 0.0388(17) Uani 1 1 d . . . . .
H17D H 0.451376 0.560639 0.495122 0.058 Uiso 1 1 calc R U . . .
H17E H 0.490286 0.523580 0.591015 0.058 Uiso 1 1 calc R U . . .
H17F H 0.400740 0.544388 0.577868 0.058 Uiso 1 1 calc R U . . .
C173 C 0.4813(4) 0.6063(4) 0.7298(6) 0.0439(19) Uani 1 1 d . . . . .
H17G H 0.429068 0.595210 0.741482 0.066 Uiso 1 1 calc R U . . .
H17H H 0.518635 0.574455 0.754645 0.066 Uiso 1 1 calc R U . . .
H17I H 0.497748 0.643869 0.764284 0.066 Uiso 1 1 calc R U . . .
C181 C 0.6227(9) 0.7578(6) 0.3839(9) 0.108(5) Uani 1 1 d . . . . .
H18A H 0.645466 0.724527 0.351964 0.162 Uiso 1 1 calc R U . . .
H18B H 0.566584 0.750674 0.380501 0.162 Uiso 1 1 calc R U . . .
H18C H 0.630355 0.795365 0.349972 0.162 Uiso 1 1 calc R U . . .
C182 C 0.7493(6) 0.7765(5) 0.4909(9) 0.080(4) Uani 1 1 d . . . . .
H18D H 0.772569 0.744285 0.457238 0.120 Uiso 1 1 calc R U . . .
H18E H 0.753046 0.814463 0.456173 0.120 Uiso 1 1 calc R U . . .
H18F H 0.777446 0.779954 0.559030 0.120 Uiso 1 1 calc R U . . .
C183 C 0.6299(8) 0.8123(5) 0.5432(13) 0.115(6) Uani 1 1 d . . . . .
H18G H 0.656785 0.813914 0.612068 0.172 Uiso 1 1 calc R U . . .
H18H H 0.637513 0.850353 0.510448 0.172 Uiso 1 1 calc R U . . .
H18I H 0.573742 0.805663 0.540977 0.172 Uiso 1 1 calc R U . . .
C271 C 1.0450(6) 0.3615(5) 0.8103(10) 0.093(4) Uani 1 1 d . . . . .
H27A H 1.025605 0.325124 0.774092 0.139 Uiso 1 1 calc R U . . .
H27B H 1.089537 0.377538 0.783596 0.139 Uiso 1 1 calc R U . . .
H27C H 1.061875 0.351898 0.880335 0.139 Uiso 1 1 calc R U . . .
C272 C 0.9560(7) 0.4231(7) 0.6884(9) 0.110(6) Uani 1 1 d . . . . .
H27D H 0.935630 0.386746 0.652692 0.165 Uiso 1 1 calc R U . . .
H27E H 0.915608 0.454292 0.678674 0.165 Uiso 1 1 calc R U . . .
H27F H 1.002190 0.437225 0.663293 0.165 Uiso 1 1 calc R U . . .
C273 C 1.0106(5) 0.4645(4) 0.8555(8) 0.063(3) Uani 1 1 d . . . . .
H27G H 1.056752 0.478943 0.830576 0.094 Uiso 1 1 calc R U . . .
H27H H 0.970267 0.495740 0.846679 0.094 Uiso 1 1 calc R U . . .
H27I H 1.025401 0.454770 0.925784 0.094 Uiso 1 1 calc R U . . .
C371 C 0.7652(8) 0.5752(6) 0.3838(8) 0.095(4) Uani 1 1 d . . . . .
H37A H 0.723899 0.558487 0.333153 0.142 Uiso 1 1 calc R U . . .
H37B H 0.746602 0.612485 0.409521 0.142 Uiso 1 1 calc R U . . .
H37C H 0.811703 0.583630 0.354897 0.142 Uiso 1 1 calc R U . . .
C372 C 0.8084(8) 0.4695(6) 0.4274(9) 0.104(5) Uani 1 1 d . . . . .
H37D H 0.764776 0.455119 0.377603 0.155 Uiso 1 1 calc R U . . .
H37E H 0.854948 0.474769 0.397124 0.155 Uiso 1 1 calc R U . . .
H37F H 0.819696 0.440107 0.481062 0.155 Uiso 1 1 calc R U . . .
C381 C 0.8901(6) 0.7108(4) 0.7836(9) 0.074(3) Uani 1 1 d . . . . .
H38A H 0.877073 0.731642 0.841181 0.111 Uiso 1 1 calc R U . . .
H38B H 0.945759 0.716654 0.781444 0.111 Uiso 1 1 calc R U . . .
H38C H 0.858292 0.727031 0.723292 0.111 Uiso 1 1 calc R U . . .
C382 C 0.9146(6) 0.6180(4) 0.8895(8) 0.065(3) Uani 1 1 d . . . . .
H38D H 0.899952 0.641461 0.943591 0.098 Uiso 1 1 calc R U . . .
H38E H 0.899117 0.576090 0.895395 0.098 