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#  experimental, refinement, atomic coordinates,
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data_osdopo

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)osmium
;
_chemical_name_common            Os(DOPO)2
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 N2 O6 Os'
_chemical_formula_sum            'C56 H76 N2 O6 Os'
_chemical_formula_weight         1063.38

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'
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                   20.4119(19)
_cell_length_b                   19.7938(19)
_cell_length_c                   13.0487(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.3740(15)
_cell_angle_gamma                90
_cell_volume                     5271.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8028
_cell_measurement_theta_min      2.583
_cell_measurement_theta_max      25.401

_exptl_crystal_description       parallelpiped
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    2.468
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.715
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8324
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;

_exptl_crystal_recrystallization_method 
;
 Liquid-liquid diffusion of acetonitrile into CHCl3.
;

_exptl_special_details           
;
 ?
;

_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            117301
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.433
_diffrn_reflns_theta_max         26.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10557
_reflns_number_gt                9028
_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)+(0.0249P)²+2.9315P] 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         10557
_refine_ls_number_parameters     890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0568
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os Os 0.24627(2) 0.40263(2) 0.44028(2) 0.01435(4) Uani 1 1 d . . . . .
N1 N 0.33624(10) 0.41426(10) 0.40159(16) 0.0132(5) Uani 1 1 d . . . . .
N2 N 0.15637(10) 0.39626(10) 0.48366(16) 0.0140(4) Uani 1 1 d . . . . .
O1 O 0.24377(8) 0.49183(9) 0.35932(14) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.29060(8) 0.31678(9) 0.49921(14) 0.0196(4) Uani 1 1 d . . . . .
O3 O 0.25023(8) 0.44181(10) 0.58612(14) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.20055(8) 0.35723(9) 0.31614(14) 0.0181(4) Uani 1 1 d . . . . .
O10 O 0.46793(8) 0.43385(9) 0.35210(13) 0.0153(4) Uani 1 1 d . . . . .
O20 O 0.02628(8) 0.38885(9) 0.54662(13) 0.0158(4) Uani 1 1 d . . . . .
C11 C 0.35510(12) 0.46965(13) 0.34810(19) 0.0138(5) Uani 1 1 d . . . . .
C12 C 0.30216(12) 0.51243(13) 0.32567(19) 0.0153(5) Uani 1 1 d . . . . .
C13 C 0.31556(13) 0.57117(14) 0.2697(2) 0.0179(6) Uani 1 1 d . . . . .
C14 C 0.38073(14) 0.57970(14) 0.2415(2) 0.0201(6) Uani 1 1 d . . . . .
C15 C 0.43447(12) 0.53752(13) 0.2628(2) 0.0167(6) Uani 1 1 d . . . . .
C16 C 0.42040(12) 0.48036(13) 0.32059(19) 0.0149(5) Uani 1 1 d . . . . .
C17 C 0.26091(13) 0.62097(15) 0.2405(2) 0.0236(6) Uani 1 1 d . . . . .
C18 C 0.50381(13) 0.55501(14) 0.2251(2) 0.0195(6) Uani 1 1 d . . . . .
C21 C 0.38255(12) 0.36893(13) 0.43215(19) 0.0149(5) Uani 1 1 d . . . . .
C22 C 0.35552(13) 0.31604(13) 0.4901(2) 0.0162(6) Uani 1 1 d . . . . .
C23 C 0.39930(13) 0.26871(13) 0.5325(2) 0.0168(6) Uani 1 1 d . . . . .
C24 C 0.46499(13) 0.27890(14) 0.5084(2) 0.0182(6) Uani 1 1 d . . . . .
C25 C 0.49335(12) 0.33094(13) 0.44890(19) 0.0156(5) Uani 1 1 d . . . . .
C26 C 0.44900(12) 0.37806(13) 0.41087(19) 0.0141(5) Uani 1 1 d . . . . .
C27 C 0.37565(13) 0.21275(14) 0.6038(2) 0.0204(6) Uani 1 1 d . . . . .
C28 C 0.56789(12) 0.33438(14) 0.4322(2) 0.0177(6) Uani 1 1 d . . . . .
C31 C 0.13885(13) 0.41898(12) 0.5775(2) 0.0148(5) Uani 1 1 d . . . . .
C32 C 0.19267(13) 0.44359(13) 0.6337(2) 0.0168(6) Uani 1 1 d . . . . .
C33 C 0.18124(13) 0.46573(14) 0.7341(2) 0.0196(6) Uani 1 1 d . . . . .
C34 C 0.11629(14) 0.46031(14) 0.7670(2) 0.0205(6) Uani 1 1 d . . . . .
C35 C 0.06167(13) 0.43568(13) 0.7115(2) 0.0175(6) Uani 1 1 d . . . . .
C36 C 0.07447(13) 0.41456(12) 0.6122(2) 0.0154(6) Uani 1 1 d . . . . .
C37 C 0.23695(14) 0.49054(16) 0.8028(2) 0.0273(7) Uani 1 1 d . . . . .
C38 C -0.00671(13) 0.43348(14) 0.7596(2) 0.0195(6) Uani 1 1 d . . . . .
C41 C 0.10977(12) 0.37058(13) 0.4200(2) 0.0144(5) Uani 1 1 d . . . . .
C42 C 0.13599(12) 0.35119(13) 0.3255(2) 0.0158(5) Uani 1 1 d . . . . .
C43 C 0.09140(13) 0.32884(13) 0.2503(2) 0.0166(6) Uani 1 1 d . . . . .
C44 C 0.02598(13) 0.32574(13) 0.2809(2) 0.0179(6) Uani 1 1 d . . . . .
C45 C -0.00115(12) 0.34358(12) 0.3763(2) 0.0143(5) Uani 1 1 d . . . . .
C46 C 0.04383(12) 0.36742(13) 0.4483(2) 0.0149(5) Uani 1 1 d . . . . .
C47 C 0.11421(13) 0.31108(14) 0.1425(2) 0.0220(6) Uani 1 1 d . . . . .
C48 C -0.07544(13) 0.33718(14) 0.3955(2) 0.0188(6) Uani 1 1 d . . . . .
C171 C 0.28723(19) 0.6839(2) 0.1873(4) 0.0533(13) Uani 1 1 d . . . . .
C172 C 0.22404(17) 0.64301(18) 0.3358(3) 0.0303(7) Uani 1 1 d . . . . .
C173 C 0.21450(17) 0.5850(2) 0.1660(3) 0.0349(8) Uani 1 1 d . . . . .
C181 C 0.52916(16) 0.49701(17) 0.1581(3) 0.0272(7) Uani 1 1 d . . . . .
C182 C 0.54917(16) 0.56614(19) 0.3171(3) 0.0281(7) Uani 1 1 d . . . . .
C183 C 0.50502(17) 0.61927(18) 0.1606(3) 0.0332(8) Uani 1 1 d . . . . .
C271 C 0.32486(16) 0.16936(16) 0.5475(3) 0.0270(7) Uani 1 1 d . . . . .
C272 C 0.43164(17) 0.16661(18) 0.6384(3) 0.0308(8) Uani 1 1 d . . . . .
C273 C 0.34589(17) 0.24508(18) 0.6997(2) 0.0282(7) Uani 1 1 d . . . . .
C281 C 0.58237(15) 0.32600(18) 0.3178(2) 0.0253(7) Uani 1 1 d . . . . .
C282 C 0.59523(15) 0.40172(16) 0.4711(3) 0.0270(7) Uani 1 1 d . . . . .
C283 C 0.60423(15) 0.27818(17) 0.4900(3) 0.0254(7) Uani 1 1 d . . . . .
C371 C 0.2119(2) 0.5197(3) 0.9034(3) 0.0523(12) Uani 1 1 d . . . . .
C372 C 0.27623(17) 0.54601(18) 0.7488(3) 0.0299(7) Uani 1 1 d . . . . .
C373 C 0.28081(17) 0.4298(2) 0.8262(3) 0.0395(9) Uani 1 1 d . . . . .
C381 C -0.03228(16) 0.36094(15) 0.7568(3) 0.0263(7) Uani 1 1 d . . . . .
C382 C -0.05220(15) 0.48131(16) 0.7003(3) 0.0244(7) Uani 1 1 d . . . . .
C383 C -0.00625(17) 0.4566(2) 0.8718(2) 0.0296(7) Uani 1 1 d . . . . .
C471 C 0.14727(17) 0.37336(17) 0.0954(3) 0.0267(7) Uani 1 1 d . . . . .
C472 C 0.05738(16) 0.29007(19) 0.0730(2) 0.0282(7) Uani 1 1 d . . . . .
C473 C 0.16254(16) 0.25203(17) 0.1494(3) 0.0279(7) Uani 1 1 d . . . . .
C481 C -0.08855(16) 0.28161(17) 0.4746(3) 0.0291(7) Uani 1 1 d . . . . .
C482 C -0.11284(15) 0.31858(18) 0.2969(3) 0.0266(7) Uani 1 1 d . . . . .
C483 C -0.10370(15) 0.40416(16) 0.4336(3) 0.0252(7) Uani 1 1 d . . . . .
H48I H -0.1512(15) 0.4019(13) 0.440(2) 0.017(7) Uiso 1 1 d . . . . .
H24 H 0.4925(13) 0.2496(13) 0.5358(19) 0.009(7) Uiso 1 1 d . . . . .
H17I H 0.1961(15) 0.5448(16) 0.196(2) 0.027(9) Uiso 1 1 d . . . . .
H28C H 0.5699(14) 0.2827(15) 0.290(2) 0.022(8) Uiso 1 1 d . . . . .
H47C H 0.1827(14) 0.3871(14) 0.135(2) 0.016(7) Uiso 1 1 d . . . . .
H28B H 0.6294(14) 0.3293(13) 0.306(2) 0.015(7) Uiso 1 1 d . . . . .
H14 H 0.3902(13) 0.6175(14) 0.205(2) 0.016(7) Uiso 1 1 d . . . . .
H18C H 0.5713(14) 0.5079(14) 0.131(2) 0.018(7) Uiso 1 1 d . . . . .
H48F H -0.1088(14) 0.3515(15) 0.238(2) 0.024(8) Uiso 1 1 d . . . . .
H27C H 0.2898(13) 0.1983(14) 0.523(2) 0.016(7) Uiso 1 1 d . . . . .
H34 H 0.1077(13) 0.4760(14) 0.834(2) 0.018(7) Uiso 1 1 d . . . . .
H38H H -0.0482(15) 0.4530(14) 0.896(2) 0.022(8) Uiso 1 1 d . . . . .
H48H H -0.0850(16) 0.4161(16) 0.500(3) 0.038(10) Uiso 1 1 d . . . . .
H38C H -0.0018(14) 0.3338(14) 0.795(2) 0.018(7) Uiso 1 1 d . . . . .
H48C H -0.1343(16) 0.2755(15) 0.481(2) 0.026(8) Uiso 1 1 d . . . . .
H37E H 0.2959(15) 0.5308(16) 0.685(2) 0.030(9) Uiso 1 1 d . . . . .
H17F H 0.1918(15) 0.6749(16) 0.321(2) 0.027(8) Uiso 1 1 d . . . . .
H48E H -0.1002(16) 0.2752(18) 0.273(2) 0.037(9) Uiso 1 1 d . . . . .
H28F H 0.6428(17) 0.4016(15) 0.462(3) 0.037(9) Uiso 1 1 d . . . . .
H38F H -0.0519(14) 0.4726(15) 0.631(2) 0.025(8) Uiso 1 1 d . . . . .
H28A H 0.5610(14) 0.3616(15) 0.276(2) 0.022(8) Uiso 1 1 d . . . . .
H18F H 0.5492(15) 0.5278(17) 0.368(3) 0.038(9) Uiso 1 1 d . . . . .
H28I H 0.6512(16) 0.2814(16) 0.478(2) 0.035(9) Uiso 1 1 d . . . . .
H48D H -0.1592(16) 0.3184(15) 0.312(2) 0.030(8) Uiso 1 1 d . . . . .
H37I H 0.2962(16) 0.4119(15) 0.761(3) 0.031(9) Uiso 1 1 d . . . . .
H18E H 0.5912(15) 0.5729(14) 0.295(2) 0.021(8) Uiso 1 1 d . . . . .
H47B H 0.1619(15) 0.3628(16) 0.029(3) 0.033(9) Uiso 1 1 d . . . . .
H47F H 0.0377(15) 0.2504(16) 0.098(2) 0.027(8) Uiso 1 1 d . . . . .
H18I H 0.4784(16) 0.6160(16) 0.098(3) 0.036(10) Uiso 1 1 d . . . . .
H48B H -0.0713(15) 0.2409(17) 0.454(2) 0.030(9) Uiso 1 1 d . . . . .
H38E H -0.0353(15) 0.5275(17) 0.716(2) 0.034(9) Uiso 1 1 d . . . . .
H27B H 0.3102(15) 0.1309(17) 0.594(2) 0.033(9) Uiso 1 1 d . . . . .
H17H H 0.1830(18) 0.6168(18) 0.145(3) 0.043(10) Uiso 1 1 d . . . . .
H47E H 0.0243(14) 0.3231(15) 0.061(2) 0.020(8) Uiso 1 1 d . . . . .
H37H H 0.3195(16) 0.4426(16) 0.866(2) 0.033(9) Uiso 1 1 d . . . . .
H18H H 0.4895(17) 0.6574(18) 0.196(3) 0.045(11) Uiso 1 1 d . . . . .
H38I H 0.0215(17) 0.4268(18) 0.916(3) 0.041(10) Uiso 1 1 d . . . . .
H28H H 0.5987(15) 0.2800(15) 0.561(3) 0.029(9) Uiso 1 1 d . . . . .
H38B H -0.0739(16) 0.3571(15) 0.791(2) 0.033(9) Uiso 1 1 d . . . . .
H27F H 0.4495(15) 0.1450(16) 0.585(3) 0.031(9) Uiso 1 1 d . . . . .
H18G H 0.5495(16) 0.6285(16) 0.140(2) 0.032(9) Uiso 1 1 d . . . . .
H28E H 0.5893(16) 0.4041(16) 0.543(3) 0.040(10) Uiso 1 1 d . . . . .
H38G H 0.0083(15) 0.5003(17) 0.873(2) 0.032(9) Uiso 1 1 d . . . . .
H17E H 0.2085(16) 0.6070(17) 0.372(2) 0.030(9) Uiso 1 1 d . . . . .
H44 H -0.0016(13) 0.3121(13) 0.238(2) 0.010(7) Uiso 1 1 d . . . . .
H28D H 0.5745(16) 0.4383(18) 0.436(3) 0.038(10) Uiso 1 1 d . . . . .
H27I H 0.3795(16) 0.2661(16) 0.739(2) 0.035(9) Uiso 1 1 d . . . . .
H27H H 0.3260(15) 0.2108(16) 0.738(2) 0.030(9) Uiso 1 1 d . . . . .
H37D H 0.3122(15) 0.5601(15) 0.795(2) 0.026(8) Uiso 1 1 d . . . . .
H28G H 0.5902(16) 0.2311(18) 0.470(2) 0.038(9) Uiso 1 1 d . . . . .
H48A H -0.0670(16) 0.2910(16) 0.541(3) 0.036(9) Uiso 1 1 d . . . . .
H27E H 0.4132(16) 0.1305(19) 0.677(3) 0.042(10) Uiso 1 1 d . . . . .
H18B H 0.4999(15) 0.4915(15) 0.101(2) 0.029(9) Uiso 1 1 d . . . . .
H38A H -0.0348(16) 0.3454(17) 0.690(3) 0.040(10) Uiso 1 1 d . . . . .
H47I H 0.1781(17) 0.2407(18) 0.080(3) 0.051(11) Uiso 1 1 d . . . . .
H47H H 0.1404(15) 0.2151(17) 0.176(2) 0.033(9) Uiso 1 1 d . . . . .
H47D H 0.0758(15) 0.2814(16) 0.002(2) 0.033(9) Uiso 1 1 d . . . . .
H17D H 0.2528(16) 0.6631(17) 0.388(3) 0.040(10) Uiso 1 1 d . . . . .
H47A H 0.1207(15) 0.4095(15) 0.090(2) 0.020(8) Uiso 1 1 d . . . . .
H48G H -0.0958(16) 0.4347(18) 0.387(3) 0.040(11) Uiso 1 1 d . . . . .
H17B H 0.3168(19) 0.7049(18) 0.234(3) 0.048(12) Uiso 1 1 d . . . . .
H38D H -0.0966(16) 0.4779(16) 0.727(2) 0.037(9) Uiso 1 1 d . . . . .
H47G H 0.1981(16) 0.2632(16) 0.193(3) 0.035(9) Uiso 1 1 d . . . . .
H27D H 0.4653(16) 0.1890(16) 0.685(2) 0.035(9) Uiso 1 1 d . . . . .
H17A H 0.3082(19) 0.6695(18) 0.127(3) 0.048(12) Uiso 1 1 d . . . . .
H18A H 0.5327(16) 0.4556(18) 0.191(3) 0.036(10) Uiso 1 1 d . . . . .
H18D H 0.5360(17) 0.6031(18) 0.354(3) 0.046(11) Uiso 1 1 d . . . . .
H37G H 0.2535(17) 0.3968(17) 0.862(3) 0.045(10) Uiso 1 1 d . . . . .
H27G H 0.3124(17) 0.2770(18) 0.682(3) 0.045(10) Uiso 1 1 d . . . . .
H17G H 0.2384(17) 0.5707(18) 0.107(3) 0.046(10) Uiso 1 1 d . . . . .
H27A H 0.3436(16) 0.1503(17) 0.486(3) 0.043(10) Uiso 1 1 d . . . . .
H17C H 0.2535(18) 0.717(2) 0.173(3) 0.055(11) Uiso 1 1 d . . . . .
H37F H 0.2499(19) 0.5855(19) 0.732(3) 0.051(11) Uiso 1 1 d . . . . .
H37A H 0.192(2) 0.485(2) 0.942(3) 0.084(16) Uiso 1 1 d . . . . .
H37B H 0.182(2) 0.559(2) 0.894(3) 0.055(13) Uiso 1 1 d . . . . .
H37C H 0.249(2) 0.533(2) 0.942(3) 0.068(13) 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 1.922(2) . ?
Os N2 1.928(2) . ?
Os O3 2.0560(18) . ?
Os O1 2.0581(18) . ?
Os O4 2.0696(18) . ?
Os O2 2.0708(18) . ?
N1 C11 1.357(3) . ?
N1 C21 1.361(3) . ?
N2 C31 1.355(3) . ?
N2 C41 1.357(3) . ?
O1 C12 1.337(3) . ?
O2 C22 1.331(3) . ?
O3 C32 1.333(3) . ?
O4 C42 1.330(3) . ?
O10 C16 1.397(3) . ?
O10 C26 1.400(3) . ?
O20 C36 1.396(3) . ?
O20 C46 1.401(3) . ?
C11 C16 1.399(3) . ?
C11 C12 1.402(4) . ?
C12 C13 1.401(4) . ?
C13 C14 1.393(4) . ?
C13 C17 1.535(4) . ?
C14 C15 1.405(4) . ?
C14 H14 0.91(3) . ?
C15 C16 1.391(4) . ?
C15 C18 1.540(3) . ?
C17 C172 1.521(4) . ?
C17 C171 1.526(4) . ?
C17 C173 1.529(5) . ?
C18 C183 1.526(4) . ?
C18 C182 1.527(4) . ?
C18 C181 1.535(4) . ?
C21 C26 1.398(3) . ?
C21 C22 1.406(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.394(4) . ?
C23 C27 1.527(4) . ?
C24 C25 1.416(4) . ?
C24 H24 0.88(3) . ?
C25 C26 1.389(4) . ?
C25 C28 1.540(3) . ?
C27 C272 1.529(4) . ?
C27 C271 1.530(4) . ?
C27 C273 1.534(4) . ?
C28 C282 1.530(4) . ?
C28 C281 1.532(4) . ?
C28 C283 1.533(4) . ?
C31 C36 1.395(4) . ?
C31 C32 1.404(4) . ?
C32 C33 1.402(4) . ?
C33 C34 1.401(4) . ?
C33 C37 1.524(4) . ?
C34 C35 1.412(4) . ?
C34 H34 0.95(3) . ?
C35 C36 1.388(4) . ?
C35 C38 1.534(4) . ?
C37 C371 1.526(5) . ?
C37 C373 1.528(5) . ?
C37 C372 1.534(4) . ?
C38 C381 1.528(4) . ?
C38 C382 1.532(4) . ?
C38 C383 1.534(4) . ?
C41 C46 1.399(3) . ?
C41 C42 1.401(4) . ?
C42 C43 1.406(4) . ?
C43 C44 1.398(4) . ?
C43 C47 1.525(4) . ?
C44 C45 1.411(4) . ?
C44 H44 0.83(3) . ?
C45 C46 1.391(4) . ?
C45 C48 1.544(3) . ?
C47 C472 1.526(4) . ?
C47 C473 1.532(4) . ?
C47 C471 1.536(4) . ?
C48 C483 1.530(4) . ?
C48 C481 1.533(4) . ?
C48 C482 1.536(4) . ?
C171 H17B 0.95(4) . ?
C171 H17A 0.95(4) . ?
C171 H17C 0.97(4) . ?
C172 H17F 0.93(3) . ?
C172 H17E 0.91(3) . ?
C172 H17D 0.98(3) . ?
C173 H17I 0.96(3) . ?
C173 H17H 0.94(4) . ?
C173 H17G 0.96(4) . ?
C181 H18C 0.96(3) . ?
C181 H18B 0.95(3) . ?
C181 H18A 0.92(3) . ?
C182 H18F 1.01(3) . ?
C182 H18E 0.92(3) . ?
C182 H18D 0.92(4) . ?
C183 H18I 0.98(3) . ?
C183 H18H 0.94(4) . ?
C183 H18G 0.97(3) . ?
C271 H27C 0.97(3) . ?
C271 H27B 1.02(3) . ?
C271 H27A 0.97(4) . ?
C272 H27F 0.90(3) . ?
C272 H27E 0.95(4) . ?
C272 H27D 1.01(3) . ?
C273 H27I 0.95(3) . ?
C273 H27H 0.94(3) . ?
C273 H27G 0.96(4) . ?
C281 H28C 0.97(3) . ?
C281 H28B 0.97(3) . ?
C281 H28A 0.99(3) . ?
C282 H28F 0.98(3) . ?
C282 H28E 0.95(4) . ?
C282 H28D 0.96(3) . ?
C283 H28I 0.97(3) . ?
C283 H28H 0.93(3) . ?
C283 H28G 1.01(3) . ?
C371 H37A 0.94(5) . ?
C371 H37B 0.99(4) . ?
C371 H37C 0.95(4) . ?
C372 H37E 0.97(3) . ?
C372 H37D 0.99(3) . ?
C372 H37F 0.97(4) . ?
C373 H37I 0.97(3) . ?
C373 H37H 0.97(3) . ?
C373 H37G 0.98(4) . ?
C381 H38C 0.96(3) . ?
C381 H38B 0.96(3) . ?
C381 H38A 0.92(3) . ?
C382 H38F 0.92(3) . ?
C382 H38E 1.00(3) . ?
C382 H38D 0.98(3) . ?
C383 H38H 0.92(3) . ?
C383 H38I 0.99(4) . ?
C383 H38G 0.92(3) . ?
C471 H47C 0.93(3) . ?
C471 H47B 0.95(3) . ?
C471 H47A 0.90(3) . ?
C472 H47F 0.94(3) . ?
C472 H47E 0.95(3) . ?
C472 H47D 1.01(3) . ?
C473 H47I 0.98(4) . ?
C473 H47H 0.93(3) . ?
C473 H47G 0.95(3) . ?
C481 H48C 0.95(3) . ?
C481 H48B 0.92(3) . ?
C481 H48A 0.98(3) . ?
C482 H48F 1.01(3) . ?
C482 H48E 0.95(3) . ?
C482 H48D 0.97(3) . ?
C483 H48I 0.97(3) . ?
C483 H48H 0.97(4) . ?
C483 H48G 0.88(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Os N2 176.41(9) . . ?
N1 Os O3 99.57(8) . . ?
N2 Os O3 77.56(8) . . ?
N1 Os O1 77.46(8) . . ?
N2 Os O1 100.74(8) . . ?
O3 Os O1 98.75(7) . . ?
N1 Os O4 105.86(8) . . ?
N2 Os O4 77.07(8) . . ?
O3 Os O4 154.56(7) . . ?
O1 Os O4 87.78(7) . . ?
N1 Os O2 77.29(8) . . ?
N2 Os O2 104.58(8) . . ?
O3 Os O2 87.22(8) . . ?
O1 Os O2 154.68(7) . . ?
O4 Os O2 97.35(7) . . ?
C11 N1 C21 119.0(2) . . ?
C11 N1 Os 120.46(17) . . ?
C21 N1 Os 120.47(17) . . ?
C31 N2 C41 119.3(2) . . ?
C31 N2 Os 120.06(17) . . ?
C41 N2 Os 120.63(17) . . ?
C12 O1 Os 114.28(15) . . ?
C22 O2 Os 114.12(15) . . ?
C32 O3 Os 114.31(16) . . ?
C42 O4 Os 114.15(15) . . ?
C16 O10 C26 119.16(19) . . ?
C36 O20 C46 119.27(19) . . ?
N1 C11 C16 121.9(2) . . ?
N1 C11 C12 112.0(2) . . ?
C16 C11 C12 126.1(2) . . ?
O1 C12 C13 127.0(2) . . ?
O1 C12 C11 115.8(2) . . ?
C13 C12 C11 117.2(2) . . ?
C14 C13 C12 115.4(2) . . ?
C14 C13 C17 123.4(2) . . ?
C12 C13 C17 121.2(2) . . ?
C13 C14 C15 128.4(3) . . ?
C13 C14 H14 116.4(17) . . ?
C15 C14 H14 115.2(17) . . ?
C16 C15 C14 115.3(2) . . ?
C16 C15 C18 123.3(2) . . ?
C14 C15 C18 121.4(2) . . ?
C15 C16 O10 123.4(2) . . ?
C15 C16 C11 117.6(2) . . ?
O10 C16 C11 119.1(2) . . ?
C172 C17 C171 108.4(3) . . ?
C172 C17 C173 110.2(3) . . ?
C171 C17 C173 108.0(3) . . ?
C172 C17 C13 110.1(2) . . ?
C171 C17 C13 112.3(2) . . ?
C173 C17 C13 107.7(3) . . ?
C183 C18 C182 107.5(3) . . ?
C183 C18 C181 107.6(3) . . ?
C182 C18 C181 110.5(3) . . ?
C183 C18 C15 112.4(2) . . ?
C182 C18 C15 109.6(2) . . ?
C181 C18 C15 109.1(2) . . ?
N1 C21 C26 122.0(2) . . ?
N1 C21 C22 112.0(2) . . ?
C26 C21 C22 126.0(2) . . ?
O2 C22 C23 127.1(2) . . ?
O2 C22 C21 115.7(2) . . ?
C23 C22 C21 117.2(2) . . ?
C24 C23 C22 115.1(2) . . ?
C24 C23 C27 123.4(2) . . ?
C22 C23 C27 121.4(2) . . ?
C23 C24 C25 128.8(3) . . ?
C23 C24 H24 115.1(17) . . ?
C25 C24 H24 116.1(17) . . ?
C26 C25 C24 114.6(2) . . ?
C26 C25 C28 124.2(2) . . ?
C24 C25 C28 121.2(2) . . ?
C25 C26 C21 118.2(2) . . ?
C25 C26 O10 122.9(2) . . ?
C21 C26 O10 118.8(2) . . ?
C23 C27 C272 112.0(2) . . ?
C23 C27 C271 109.3(2) . . ?
C272 C27 C271 108.0(3) . . ?
C23 C27 C273 108.8(2) . . ?
C272 C27 C273 107.9(3) . . ?
C271 C27 C273 110.8(3) . . ?
C282 C28 C281 110.2(3) . . ?
C282 C28 C283 107.1(2) . . ?
C281 C28 C283 107.8(2) . . ?
C282 C28 C25 110.5(2) . . ?
C281 C28 C25 109.3(2) . . ?
C283 C28 C25 111.9(2) . . ?
N2 C31 C36 121.8(2) . . ?
N2 C31 C32 112.1(2) . . ?
C36 C31 C32 126.0(2) . . ?
O3 C32 C33 126.6(2) . . ?
O3 C32 C31 115.9(2) . . ?
C33 C32 C31 117.5(2) . . ?
C34 C33 C32 115.2(2) . . ?
C34 C33 C37 123.3(2) . . ?
C32 C33 C37 121.4(2) . . ?
C33 C34 C35 128.0(3) . . ?
C33 C34 H34 116.1(17) . . ?
C35 C34 H34 115.9(17) . . ?
C36 C35 C34 115.5(2) . . ?
C36 C35 C38 123.4(2) . . ?
C34 C35 C38 121.2(2) . . ?
C35 C36 C31 117.8(2) . . ?
C35 C36 O20 123.1(2) . . ?
C31 C36 O20 119.1(2) . . ?
C33 C37 C371 112.1(3) . . ?
C33 C37 C373 107.3(3) . . ?
C371 C37 C373 108.9(3) . . ?
C33 C37 C372 110.5(2) . . ?
C371 C37 C372 107.7(3) . . ?
C373 C37 C372 110.3(3) . . ?
C381 C38 C382 111.3(2) . . ?
C381 C38 C383 107.6(3) . . ?
C382 C38 C383 107.3(3) . . ?
C381 C38 C35 109.2(2) . . ?
C382 C38 C35 109.0(2) . . ?
C383 C38 C35 112.4(2) . . ?
N2 C41 C46 121.8(2) . . ?
N2 C41 C42 111.8(2) . . ?
C46 C41 C42 126.4(2) . . ?
O4 C42 C41 116.2(2) . . ?
O4 C42 C43 127.0(2) . . ?
C41 C42 C43 116.9(2) . . ?
C44 C43 C42 115.4(2) . . ?
C44 C43 C47 123.4(2) . . ?
C42 C43 C47 121.1(2) . . ?
C43 C44 C45 128.5(3) . . ?
C43 C44 H44 117.9(19) . . ?
C45 C44 H44 113.6(18) . . ?
C46 C45 C44 114.8(2) . . ?
C46 C45 C48 124.3(2) . . ?
C44 C45 C48 120.9(2) . . ?
C45 C46 C41 118.0(2) . . ?
C45 C46 O20 123.3(2) . . ?
C41 C46 O20 118.7(2) . . ?
C43 C47 C472 112.1(2) . . ?
C43 C47 C473 108.8(2) . . ?
C472 C47 C473 108.3(3) . . ?
C43 C47 C471 108.7(2) . . ?
C472 C47 C471 108.4(3) . . ?
C473 C47 C471 110.6(3) . . ?
C483 C48 C481 109.6(3) . . ?
C483 C48 C482 107.1(2) . . ?
C481 C48 C482 107.7(2) . . ?
C483 C48 C45 110.7(2) . . ?
C481 C48 C45 110.1(2) . . ?
C482 C48 C45 111.6(2) . . ?
C17 C171 H17B 107(2) . . ?
C17 C171 H17A 107(2) . . ?
H17B C171 H17A 112(3) . . ?
C17 C171 H17C 113(2) . . ?
H17B C171 H17C 106(3) . . ?
H17A C171 H17C 112(3) . . ?
C17 C172 H17F 112.4(19) . . ?
C17 C172 H17E 112(2) . . ?
H17F C172 H17E 113(3) . . ?
C17 C172 H17D 113(2) . . ?
H17F C172 H17D 107(3) . . ?
H17E C172 H17D 100(3) . . ?
C17 C173 H17I 111.9(18) . . ?
C17 C173 H17H 107(2) . . ?
H17I C173 H17H 114(3) . . ?
C17 C173 H17G 109(2) . . ?
H17I C173 H17G 106(3) . . ?
H17H C173 H17G 108(3) . . ?
C18 C181 H18C 110.5(17) . . ?
C18 C181 H18B 108.4(19) . . ?
H18C C181 H18B 107(2) . . ?
C18 C181 H18A 115(2) . . ?
H18C C181 H18A 108(3) . . ?
H18B C181 H18A 108(3) . . ?
C18 C182 H18F 114.1(18) . . ?
C18 C182 H18E 109.7(18) . . ?
H18F C182 H18E 109(3) . . ?
C18 C182 H18D 110(2) . . ?
H18F C182 H18D 105(3) . . ?
H18E C182 H18D 109(3) . . ?
C18 C183 H18I 113.2(19) . . ?
C18 C183 H18H 113(2) . . ?
H18I C183 H18H 106(3) . . ?
C18 C183 H18G 109.3(19) . . ?
H18I C183 H18G 107(3) . . ?
H18H C183 H18G 108(3) . . ?
C27 C271 H27C 109.0(16) . . ?
C27 C271 H27B 109.4(17) . . ?
H27C C271 H27B 115(2) . . ?
C27 C271 H27A 110(2) . . ?
H27C C271 H27A 104(3) . . ?
H27B C271 H27A 109(3) . . ?
C27 C272 H27F 111(2) . . ?
C27 C272 H27E 108(2) . . ?
H27F C272 H27E 103(3) . . ?
C27 C272 H27D 114.7(18) . . ?
H27F C272 H27D 113(3) . . ?
H27E C272 H27D 106(3) . . ?
C27 C273 H27I 109.7(19) . . ?
C27 C273 H27H 108.1(19) . . ?
H27I C273 H27H 110(3) . . ?
C27 C273 H27G 111(2) . . ?
H27I C273 H27G 111(3) . . ?
H27H C273 H27G 107(3) . . ?
C28 C281 H28C 114.4(17) . . ?
C28 C281 H28B 109.9(16) . . ?
H28C C281 H28B 105(2) . . ?
C28 C281 H28A 111.6(17) . . ?
H28C C281 H28A 108(2) . . ?
H28B C281 H28A 107(2) . . ?
C28 C282 H28F 108.5(19) . . ?
C28 C282 H28E 109(2) . . ?
H28F C282 H28E 105(3) . . ?
C28 C282 H28D 110(2) . . ?
H28F C282 H28D 112(3) . . ?
H28E C282 H28D 113(3) . . ?
C28 C283 H28I 110.5(19) . . ?
C28 C283 H28H 113.5(19) . . ?
H28I C283 H28H 106(3) . . ?
C28 C283 H28G 114.2(19) . . ?
H28I C283 H28G 108(3) . . ?
H28H C283 H28G 105(3) . . ?
C37 C371 H37A 110(3) . . ?
C37 C371 H37B 114(2) . . ?
H37A C371 H37B 111(4) . . ?
C37 C371 H37C 107(2) . . ?
H37A C371 H37C 106(4) . . ?
H37B C371 H37C 110(3) . . ?
C37 C372 H37E 113.0(18) . . ?
C37 C372 H37D 108.2(18) . . ?
H37E C372 H37D 107(2) . . ?
C37 C372 H37F 113(2) . . ?
H37E C372 H37F 107(3) . . ?
H37D C372 H37F 109(3) . . ?
C37 C373 H37I 107.7(19) . . ?
C37 C373 H37H 111.9(19) . . ?
H37I C373 H37H 107(3) . . ?
C37 C373 H37G 107(2) . . ?
H37I C373 H37G 111(3) . . ?
H37H C373 H37G 112(3) . . ?
C38 C381 H38C 107.1(17) . . ?
C38 C381 H38B 111.4(19) . . ?
H38C C381 H38B 107(2) . . ?
C38 C381 H38A 111(2) . . ?
H38C C381 H38A 110(3) . . ?
H38B C381 H38A 111(3) . . ?
C38 C382 H38F 111.8(19) . . ?
C38 C382 H38E 104.9(18) . . ?
H38F C382 H38E 111(3) . . ?
C38 C382 H38D 109.7(19) . . ?
H38F C382 H38D 111(3) . . ?
H38E C382 H38D 108(3) . . ?
C38 C383 H38H 108.2(18) . . ?
C38 C383 H38I 112(2) . . ?
H38H C383 H38I 106(3) . . ?
C38 C383 H38G 107(2) . . ?
H38H C383 H38G 112(3) . . ?
H38I C383 H38G 112(3) . . ?
C47 C471 H47C 110.7(17) . . ?
C47 C471 H47B 109(2) . . ?
H47C C471 H47B 109(3) . . ?
C47 C471 H47A 113.7(19) . . ?
H47C C471 H47A 106(2) . . ?
H47B C471 H47A 107(3) . . ?
C47 C472 H47F 110.2(18) . . ?
C47 C472 H47E 116.3(17) . . ?
H47F C472 H47E 109(3) . . ?
C47 C472 H47D 107.6(17) . . ?
H47F C472 H47D 110(3) . . ?
H47E C472 H47D 104(2) . . ?
C47 C473 H47I 109(2) . . ?
C47 C473 H47H 108(2) . . ?
H47I C473 H47H 109(3) . . ?
C47 C473 H47G 110(2) . . ?
H47I C473 H47G 111(3) . . ?
H47H C473 H47G 109(3) . . ?
C48 C481 H48C 109.4(18) . . ?
C48 C481 H48B 111(2) . . ?
H48C C481 H48B 107(3) . . ?
C48 C481 H48A 112.0(19) . . ?
H48C C481 H48A 112(3) . . ?
H48B C481 H48A 105(3) . . ?
C48 C482 H48F 115.9(17) . . ?
C48 C482 H48E 111(2) . . ?
H48F C482 H48E 108(3) . . ?
C48 C482 H48D 107.9(18) . . ?
H48F C482 H48D 104(2) . . ?
H48E C482 H48D 110(3) . . ?
C48 C483 H48I 111.3(16) . . ?
C48 C483 H48H 110.7(19) . . ?
H48I C483 H48H 109(3) . . ?
C48 C483 H48G 107(2) . . ?
H48I C483 H48G 106(3) . . ?
H48H C483 H48G 113(3) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1001300'
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_osono2_sqz

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 Bis[bis(3,5-di-tert-butyl-2-oxyphenyl)amido]osmium  
dichloroform solvate
;
_chemical_name_common            'Os(ONO)2 . 2 CHCl3'
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H80 N2 O4 Os, 2 (C H Cl3)'
_chemical_formula_sum            'C58 H82 Cl6 N2 O4 Os'
_chemical_formula_weight         1274.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   59.4673(19)
_cell_length_b                   21.5249(6)
_cell_length_c                   19.0986(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.211(3)
_cell_angle_gamma                90
_cell_volume                     24345.7(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      4.108
_cell_measurement_theta_max      71.711

_exptl_crystal_description       blade-like
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             10464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    6.721
_shelx_estimated_absorpt_T_min   0.411
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_process_details   
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;

_exptl_crystal_recrystallization_method 
;
 Vapor diffusion of acetonitrile into CHCl3.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus source'
_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            238998
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         71.868
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23772
_reflns_number_gt                20325
_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)+(0.0580P)²+446.6057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         23772
_refine_ls_number_parameters     1171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.13720(2) 0.50877(2) -0.34628(2) 0.01490(7) Uani 1 1 d . . . . .
Os2 Os 0.12948(2) 0.00490(2) -0.59142(2) 0.01628(7) Uani 1 1 d . . . . .
O1 O 0.16736(6) 0.53521(18) -0.30406(19) 0.0165(8) Uani 1 1 d . . . . .
O2 O 0.11020(7) 0.56033(18) -0.34210(19) 0.0176(8) Uani 1 1 d . . . . .
O3 O 0.13074(7) 0.48203(18) -0.25209(19) 0.0174(8) Uani 1 1 d . . . . .
O4 O 0.15470(7) 0.45582(18) -0.4041(2) 0.0194(8) Uani 1 1 d . . . . .
O5 O 0.13944(7) 0.02298(19) -0.49197(19) 0.0196(8) Uani 1 1 d . . . . .
O6 O 0.11204(7) 0.05853(18) -0.6579(2) 0.0186(8) Uani 1 1 d . . . . .
O7 O 0.09946(7) -0.01388(19) -0.5592(2) 0.0188(8) Uani 1 1 d . . . . .
O8 O 0.15613(7) -0.04895(18) -0.58487(19) 0.0177(8) Uani 1 1 d . . . . .
N1 N 0.14376(8) 0.5798(2) -0.4068(2) 0.0166(9) Uani 1 1 d . . . . .
N2 N 0.11649(8) 0.4384(2) -0.3681(2) 0.0174(9) Uani 1 1 d . . . . .
N3 N 0.15032(8) 0.0756(2) -0.6004(2) 0.0178(9) Uani 1 1 d . . . . .
N4 N 0.11938(8) -0.0639(2) -0.6541(2) 0.0163(9) Uani 1 1 d . . . . .
C11 C 0.16695(10) 0.5864(3) -0.4125(3) 0.0170(11) Uani 1 1 d . . . . .
C12 C 0.17975(10) 0.5603(3) -0.3527(3) 0.0185(11) Uani 1 1 d . . . . .
C13 C 0.20326(10) 0.5629(3) -0.3464(3) 0.0188(11) Uani 1 1 d . . . . .
C14 C 0.21324(10) 0.5896(3) -0.4033(3) 0.0223(12) Uani 1 1 d . . . . .
H14 H 0.2292 0.5927 -0.4003 0.027 Uiso 1 1 calc R U . . .
C15 C 0.20088(10) 0.6118(3) -0.4643(3) 0.0191(11) Uani 1 1 d . . . . .
C16 C 0.17774(10) 0.6117(3) -0.4681(3) 0.0171(11) Uani 1 1 d . . . . .
H16 H 0.1691 0.6286 -0.5080 0.021 Uiso 1 1 calc R U . . .
C17 C 0.21702(10) 0.5383(3) -0.2798(3) 0.0208(12) Uani 1 1 d . . . . .
C18 C 0.21378(10) 0.6360(3) -0.5247(3) 0.0226(12) Uani 1 1 d . . . . .
C21 C 0.12640(10) 0.6210(2) -0.4256(3) 0.0162(11) Uani 1 1 d . . . . .
C22 C 0.10746(10) 0.6070(2) -0.3897(3) 0.0173(11) Uani 1 1 d . . . . .
C23 C 0.08732(10) 0.6415(3) -0.4003(3) 0.0203(12) Uani 1 1 d . . . . .
C24 C 0.08734(10) 0.6900(3) -0.4479(3) 0.0229(12) Uani 1 1 d . . . . .
H24 H 0.0739 0.7138 -0.4567 0.027 Uiso 1 1 calc R U . . .
C25 C 0.10620(11) 0.7059(3) -0.4841(3) 0.0222(12) Uani 1 1 d . . . . .
C26 C 0.12581(10) 0.6711(3) -0.4720(3) 0.0207(12) Uani 1 1 d . . . . .
H26 H 0.1388 0.6814 -0.4952 0.025 Uiso 1 1 calc R U . . .
C27 C 0.06667(11) 0.6255(3) -0.3617(4) 0.0328(16) Uani 1 1 d . . . . .
C28 C 0.10504(12) 0.7588(3) -0.5376(3) 0.0292(14) Uani 1 1 d . . . . .
C31 C 0.10124(9) 0.4298(3) -0.3171(3) 0.0153(10) Uani 1 1 d . . . . .
C32 C 0.11006(10) 0.4565(3) -0.2522(3) 0.0212(12) Uani 1 1 d . . . . .
C33 C 0.09788(10) 0.4532(3) -0.1922(3) 0.0210(12) Uani 1 1 d . . . . .
C34 C 0.07746(11) 0.4227(3) -0.2001(3) 0.0264(13) Uani 1 1 d . . . . .
H34 H 0.0692 0.4185 -0.1602 0.032 Uiso 1 1 calc R U . . .
C35 C 0.06808(11) 0.3970(3) -0.2655(3) 0.0257(13) Uani 1 1 d . . . . .
C36 C 0.08040(10) 0.4008(3) -0.3230(3) 0.0234(12) Uani 1 1 d . . . . .
H36 H 0.0746 0.3835 -0.3668 0.028 Uiso 1 1 calc R U . . .
C37 C 0.10783(11) 0.4798(3) -0.1215(3) 0.0244(13) Uani 1 1 d . . . . .
C38 C 0.04415(12) 0.3694(4) -0.2735(4) 0.0344(16) Uani 1 1 d . . . . .
C41 C 0.12163(10) 0.3977(3) -0.4211(3) 0.0165(11) Uani 1 1 d . . . . .
C42 C 0.14363(10) 0.4088(3) -0.4392(3) 0.0162(11) Uani 1 1 d . . . . .
C43 C 0.15392(10) 0.3700(3) -0.4867(3) 0.0198(12) Uani 1 1 d . . . . .
C44 C 0.14040(10) 0.3225(3) -0.5161(3) 0.0214(12) Uani 1 1 d . . . . .
H44 H 0.1466 0.2959 -0.5490 0.026 Uiso 1 1 calc R U . . .
C45 C 0.11783(11) 0.3110(3) -0.5002(3) 0.0239(13) Uani 1 1 d . . . . .
C46 C 0.10875(10) 0.3496(3) -0.4529(3) 0.0199(12) Uani 1 1 d . . . . .
H46 H 0.0937 0.3435 -0.4417 0.024 Uiso 1 1 calc R U . . .
C47 C 0.17842(11) 0.3797(3) -0.5031(3) 0.0235(13) Uani 1 1 d . . . . .
C48 C 0.10507(12) 0.2558(3) -0.5357(3) 0.0298(14) Uani 1 1 d . . . . .
C51 C 0.16709(11) 0.0793(3) -0.5436(3) 0.0199(12) Uani 1 1 d . . . . .
C52 C 0.16024(11) 0.0474(3) -0.4846(3) 0.0203(12) Uani 1 1 d . . . . .
C53 C 0.17440(11) 0.0440(3) -0.4211(3) 0.0226(12) Uani 1 1 d . . . . .
C54 C 0.19499(11) 0.0732(3) -0.4214(3) 0.0262(13) Uani 1 1 d . . . . .
H54 H 0.2049 0.0718 -0.3794 0.031 Uiso 1 1 calc R U . . .
C55 C 0.20246(11) 0.1051(3) -0.4801(3) 0.0234(12) Uani 1 1 d . . . . .
C56 C 0.18817(10) 0.1077(3) -0.5414(3) 0.0206(12) Uani 1 1 d . . . . .
H56 H 0.1927 0.1287 -0.5816 0.025 Uiso 1 1 calc R U . . .
C57 C 0.16665(13) 0.0086(3) -0.3576(3) 0.0299(15) Uani 1 1 d . . . . .
C58 C 0.22647(12) 0.1322(3) -0.4746(4) 0.0299(14) Uani 1 1 d . . . . .
C61 C 0.14492(10) 0.1163(3) -0.6567(3) 0.0177(11) Uani 1 1 d . . . . .
C62 C 0.12326(10) 0.1043(3) -0.6875(3) 0.0180(11) Uani 1 1 d . . . . .
C63 C 0.11375(10) 0.1388(3) -0.7457(3) 0.0213(12) Uani 1 1 d . . . . .
C64 C 0.12730(11) 0.1856(3) -0.7683(3) 0.0226(12) Uani 1 1 d . . . . .
H64 H 0.1215 0.2100 -0.8074 0.027 Uiso 1 1 calc R U . . .
C65 C 0.14924(10) 0.1998(3) -0.7371(3) 0.0216(12) Uani 1 1 d . . . . .
C66 C 0.15800(10) 0.1647(3) -0.6801(3) 0.0195(11) Uani 1 1 d . . . . .
H66 H 0.1726 0.1733 -0.6574 0.023 Uiso 1 1 calc R U . . .
C67 C 0.09061(11) 0.1234(3) -0.7814(3) 0.0249(13) Uani 1 1 d . . . . .
C68 C 0.16255(11) 0.2525(3) -0.7682(3) 0.0249(13) Uani 1 1 d . . . . .
C71 C 0.09580(10) -0.0669(3) -0.6668(3) 0.0208(12) Uani 1 1 d . . . . .
C72 C 0.08543(10) -0.0366(3) -0.6128(3) 0.0213(12) Uani 1 1 d . . . . .
C73 C 0.06163(11) -0.0320(3) -0.6146(3) 0.0274(13) Uani 1 1 d . . . . .
C74 C 0.04965(12) -0.0588(3) -0.6739(4) 0.0316(15) Uani 1 1 d . . . . .
H74 H 0.0336 -0.0576 -0.6770 0.038 Uiso 1 1 calc R U . . .
C75 C 0.05998(11) -0.0872(3) -0.7287(3) 0.0280(14) Uani 1 1 d . . . . .
C76 C 0.08308(10) -0.0909(3) -0.7249(3) 0.0230(12) Uani 1 1 d . . . . .
H76 H 0.0903 -0.1098 -0.7619 0.028 Uiso 1 1 calc R U . . .
C77 C 0.05035(11) -0.0011(4) -0.5555(4) 0.0324(15) Uani 1 1 d . . . . .
C78 C 0.04461(12) -0.1127(4) -0.7918(4) 0.0371(17) Uani 1 1 d . . . . .
C81 C 0.13560(10) -0.1066(3) -0.6717(3) 0.0185(11) Uani 1 1 d . . . . .
C82 C 0.15628(10) -0.0952(3) -0.6325(3) 0.0186(11) Uani 1 1 d . . . . .
C83 C 0.17556(10) -0.1312(3) -0.6424(3) 0.0192(11) Uani 1 1 d . . . . .
C84 C 0.17233(10) -0.1793(3) -0.6903(3) 0.0222(12) Uani 1 1 d . . . . .
H84 H 0.1850 -0.2043 -0.6984 0.027 Uiso 1 1 calc R U . . .
C85 C 0.15145(11) -0.1938(3) -0.7281(3) 0.0227(12) Uani 1 1 d . . . . .
C86 C 0.13299(10) -0.1560(3) -0.7190(3) 0.0211(12) Uani 1 1 d . . . . .
H86 H 0.1188 -0.1637 -0.7446 0.025 Uiso 1 1 calc R U . . .
C87 C 0.19805(10) -0.1187(3) -0.5998(3) 0.0226(12) Uani 1 1 d . . . . .
C88 C 0.14991(13) -0.2473(3) -0.7808(4) 0.0341(16) Uani 1 1 d . . . . .
C171 C 0.21231(11) 0.4683(3) -0.2706(3) 0.0286(14) Uani 1 1 d . . . . .
H17A H 0.1961 0.4618 -0.2678 0.043 Uiso 1 1 calc R U . . .
H17B H 0.2207 0.4533 -0.2272 0.043 Uiso 1 1 calc R U . . .
H17C H 0.2172 0.4453 -0.3108 0.043 Uiso 1 1 calc R U . . .
C172 C 0.24253(11) 0.5462(4) -0.2833(4) 0.0354(16) Uani 1 1 d . . . . .
H17D H 0.2472 0.5241 -0.3245 0.053 Uiso 1 1 calc R U . . .
H17E H 0.2506 0.5291 -0.2406 0.053 Uiso 1 1 calc R U . . .
H17F H 0.2461 0.5905 -0.2871 0.053 Uiso 1 1 calc R U . . .
C173 C 0.21044(12) 0.5735(3) -0.2152(3) 0.0302(14) Uani 1 1 d . . . . .
H17G H 0.1942 0.5692 -0.2117 0.045 Uiso 1 1 calc R U . . .
H17H H 0.2142 0.6176 -0.2195 0.045 Uiso 1 1 calc R U . . .
H17I H 0.2187 0.5563 -0.1728 0.045 Uiso 1 1 calc R U . . .
C181 C 0.19796(11) 0.6517(4) -0.5902(3) 0.0318(15) Uani 1 1 d . . . . .
H18A H 0.2069 0.6672 -0.6273 0.048 Uiso 1 1 calc R U . . .
H18B H 0.1872 0.6836 -0.5785 0.048 Uiso 1 1 calc R U . . .
H18C H 0.1897 0.6142 -0.6068 0.048 Uiso 1 1 calc R U . . .
C182 C 0.22664(11) 0.6949(3) -0.5010(3) 0.0269(13) Uani 1 1 d . . . . .
H18D H 0.2350 0.7103 -0.5394 0.040 Uiso 1 1 calc R U . . .
H18E H 0.2373 0.6854 -0.4601 0.040 Uiso 1 1 calc R U . . .
H18F H 0.2159 0.7266 -0.4882 0.040 Uiso 1 1 calc R U . . .
C183 C 0.23063(12) 0.5863(3) -0.5455(4) 0.0339(15) Uani 1 1 d . . . . .
H18G H 0.2389 0.6022 -0.5839 0.051 Uiso 1 1 calc R U . . .
H18H H 0.2224 0.5486 -0.5611 0.051 Uiso 1 1 calc R U . . .
H18I H 0.2413 0.5765 -0.5049 0.051 Uiso 1 1 calc R U . . .
C271 C 0.05900(14) 0.5590(4) -0.3806(6) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.0457 0.5487 -0.3559 0.087 Uiso 1 1 calc R U . . .
H27B H 0.0713 0.5300 -0.3664 0.087 Uiso 1 1 calc R U . . .
H27C H 0.0551 0.5560 -0.4314 0.087 Uiso 1 1 calc R U . . .
C272 C 0.04674(12) 0.6693(4) -0.3816(5) 0.0420(19) Uani 1 1 d . . . . .
H27D H 0.0339 0.6574 -0.3556 0.063 Uiso 1 1 calc R U . . .
H27E H 0.0424 0.6663 -0.4322 0.063 Uiso 1 1 calc R U . . .
H27F H 0.0512 0.7121 -0.3697 0.063 Uiso 1 1 calc R U . . .
C273 C 0.07248(15) 0.6309(5) -0.2819(4) 0.058(3) Uani 1 1 d . . . . .
H27G H 0.0591 0.6208 -0.2577 0.088 Uiso 1 1 calc R U . . .
H27H H 0.0773 0.6735 -0.2701 0.088 Uiso 1 1 calc R U . . .
H27I H 0.0847 0.6020 -0.2671 0.088 Uiso 1 1 calc R U . . .
C281 C 0.10940(15) 0.7322(4) -0.6097(4) 0.0405(18) Uani 1 1 d . . . . .
H28A H 0.1086 0.7657 -0.6445 0.061 Uiso 1 1 calc R U . . .
H28B H 0.0980 0.7008 -0.6237 0.061 Uiso 1 1 calc R U . . .
H28C H 0.1244 0.7132 -0.6068 0.061 Uiso 1 1 calc R U . . .
C282 C 0.12313(14) 0.8078(3) -0.5163(4) 0.0367(17) Uani 1 1 d . . . . .
H28D H 0.1222 0.8413 -0.5512 0.055 Uiso 1 1 calc R U . . .
H28E H 0.1381 0.7886 -0.5140 0.055 Uiso 1 1 calc R U . . .
H28F H 0.1206 0.8249 -0.4701 0.055 Uiso 1 1 calc R U . . .
C283 C 0.08161(14) 0.7908(4) -0.5464(4) 0.0415(18) Uani 1 1 d . . . . .
H28G H 0.0818 0.8239 -0.5815 0.062 Uiso 1 1 calc R U . . .
H28H H 0.0782 0.8086 -0.5013 0.062 Uiso 1 1 calc R U . . .
H28I H 0.0700 0.7602 -0.5619 0.062 Uiso 1 1 calc R U . . .
C371 C 0.11040(13) 0.5508(3) -0.1287(3) 0.0318(15) Uani 1 1 d . . . . .
H37A H 0.1169 0.5681 -0.0838 0.048 Uiso 1 1 calc R U . . .
H37B H 0.0956 0.5694 -0.1414 0.048 Uiso 1 1 calc R U . . .
H37C H 0.1204 0.5599 -0.1654 0.048 Uiso 1 1 calc R U . . .
C372 C 0.09252(12) 0.4675(4) -0.0622(3) 0.0331(15) Uani 1 1 d . . . . .
H37D H 0.0995 0.4850 -0.0181 0.050 Uiso 1 1 calc R U . . .
H37E H 0.0905 0.4227 -0.0568 0.050 Uiso 1 1 calc R U . . .
H37F H 0.0778 0.4871 -0.0740 0.050 Uiso 1 1 calc R U . . .
C373 C 0.13101(11) 0.4508(3) -0.0993(3) 0.0276(13) Uani 1 1 d . . . . .
H37G H 0.1371 0.4685 -0.0542 0.041 Uiso 1 1 calc R U . . .
H37H H 0.1414 0.4596 -0.1351 0.041 Uiso 1 1 calc R U . . .
H37I H 0.1294 0.4057 -0.0944 0.041 Uiso 1 1 calc R U . . .
C381 C 0.03805(17) 0.3394(5) -0.2059(4) 0.059(3) Uani 1 1 d . . . . .
H38A H 0.0401 0.3695 -0.1674 0.089 Uiso 1 1 calc R U . . .
H38B H 0.0478 0.3034 -0.1951 0.089 Uiso 1 1 calc R U . . .
H38C H 0.0222 0.3259 -0.2115 0.089 Uiso 1 1 calc R U . . .
C382 C 0.02748(16) 0.4240(5) -0.2938(9) 0.107(6) Uani 1 1 d . . . . .
H38D H 0.0289 0.4557 -0.2569 0.161 Uiso 1 1 calc R U . . .
H38E H 0.0120 0.4081 -0.2988 0.161 Uiso 1 1 calc R U . . .
H38F H 0.0311 0.4423 -0.3384 0.161 Uiso 1 1 calc R U . . .
C383 C 0.04122(16) 0.3220(5) -0.3320(4) 0.062(3) Uani 1 1 d . . . . .
H38G H 0.0452 0.3408 -0.3760 0.092 Uiso 1 1 calc R U . . .
H38H H 0.0255 0.3080 -0.3376 0.092 Uiso 1 1 calc R U . . .
H38I H 0.0511 0.2863 -0.3203 0.092 Uiso 1 1 calc R U . . .
C471 C 0.18126(12) 0.4448(3) -0.5344(4) 0.0342(15) Uani 1 1 d . . . . .
H47A H 0.1767 0.4763 -0.5015 0.051 Uiso 1 1 calc R U . . .
H47B H 0.1718 0.4484 -0.5790 0.051 Uiso 1 1 calc R U . . .
H47C H 0.1971 0.4513 -0.5427 0.051 Uiso 1 1 calc R U . . .
C472 C 0.18578(11) 0.3321(3) -0.5555(4) 0.0334(16) Uani 1 1 d . . . . .
H47D H 0.1759 0.3348 -0.5993 0.050 Uiso 1 1 calc R U . . .
H47E H 0.1848 0.2903 -0.5357 0.050 Uiso 1 1 calc R U . . .
H47F H 0.2014 0.3406 -0.5653 0.050 Uiso 1 1 calc R U . . .
C473 C 0.19429(11) 0.3737(3) -0.4345(3) 0.0305(14) Uani 1 1 d . . . . .
H47G H 0.1898 0.4038 -0.3999 0.046 Uiso 1 1 calc R U . . .
H47H H 0.2099 0.3818 -0.4446 0.046 Uiso 1 1 calc R U . . .
H47I H 0.1932 0.3316 -0.4156 0.046 Uiso 1 1 calc R U . . .
C481 C 0.10280(15) 0.2666(4) -0.6152(4) 0.046(2) Uani 1 1 d . . . . .
H48A H 0.1178 0.2715 -0.6316 0.070 Uiso 1 1 calc R U . . .
H48B H 0.0939 0.3042 -0.6260 0.070 Uiso 1 1 calc R U . . .
H48C H 0.0952 0.2309 -0.6388 0.070 Uiso 1 1 calc R U . . .
C482 C 0.11855(14) 0.1951(3) -0.5196(4) 0.0434(19) Uani 1 1 d . . . . .
H48D H 0.1336 0.1991 -0.5358 0.065 Uiso 1 1 calc R U . . .
H48E H 0.1106 0.1602 -0.5439 0.065 Uiso 1 1 calc R U . . .
H48F H 0.1199 0.1874 -0.4688 0.065 Uiso 1 1 calc R U . . .
C483 C 0.08185(12) 0.2476(4) -0.5093(4) 0.0421(19) Uani 1 1 d . . . . .
H48G H 0.0730 0.2856 -0.5186 0.063 Uiso 1 1 calc R U . . .
H48H H 0.0835 0.2395 -0.4586 0.063 Uiso 1 1 calc R U . . .
H48I H 0.0741 0.2126 -0.5337 0.063 Uiso 1 1 calc R U . . .
C571 C 0.18448(16) 0.0137(4) -0.2942(4) 0.053(2) Uani 1 1 d . . . . .
H57A H 0.1870 0.0576 -0.2821 0.079 Uiso 1 1 calc R U . . .
H57B H 0.1987 -0.0050 -0.3061 0.079 Uiso 1 1 calc R U . . .
H57C H 0.1791 -0.0082 -0.2539 0.079 Uiso 1 1 calc R U . . .
C572 C 0.16291(14) -0.0600(3) -0.3755(4) 0.0350(16) Uani 1 1 d . . . . .
H57D H 0.1770 -0.0780 -0.3895 0.053 Uiso 1 1 calc R U . . .
H57E H 0.1510 -0.0639 -0.4143 0.053 Uiso 1 1 calc R U . . .
H57F H 0.1583 -0.0820 -0.3342 0.053 Uiso 1 1 calc R U . . .
C573 C 0.14458(15) 0.0384(4) -0.3358(4) 0.0427(19) Uani 1 1 d . . . . .
H57G H 0.1472 0.0825 -0.3251 0.064 Uiso 1 1 calc R U . . .
H57H H 0.1399 0.0172 -0.2940 0.064 Uiso 1 1 calc R U . . .
H57I H 0.1326 0.0344 -0.3744 0.064 Uiso 1 1 calc R U . . .
C581 C 0.23167(12) 0.1670(4) -0.5408(4) 0.0391(17) Uani 1 1 d . . . . .
H58A H 0.2208 0.2010 -0.5499 0.059 Uiso 1 1 calc R U . . .
H58B H 0.2305 0.1384 -0.5809 0.059 Uiso 1 1 calc R U . . .
H58C H 0.2470 0.1840 -0.5342 0.059 Uiso 1 1 calc R U . . .
C582 C 0.24358(12) 0.0792(4) -0.4621(4) 0.0415(18) Uani 1 1 d . . . . .
H58D H 0.2403 0.0556 -0.4203 0.062 Uiso 1 1 calc R U . . .
H58E H 0.2589 0.0964 -0.4550 0.062 Uiso 1 1 calc R U . . .
H58F H 0.2425 0.0515 -0.5030 0.062 Uiso 1 1 calc R U . . .
C583 C 0.22934(14) 0.1783(4) -0.4127(4) 0.047(2) Uani 1 1 d . . . . .
H58G H 0.2259 0.1573 -0.3694 0.071 Uiso 1 1 calc R U . . .
H58H H 0.2190 0.2134 -0.4220 0.071 Uiso 1 1 calc R U . . .
H58I H 0.2449 0.1934 -0.4072 0.071 Uiso 1 1 calc R U . . .
C671 C 0.08329(14) 0.1698(4) -0.8405(4) 0.044(2) Uani 1 1 d . . . . .
H67A H 0.0683 0.1585 -0.8620 0.067 Uiso 1 1 calc R U . . .
H67B H 0.0941 0.1685 -0.8763 0.067 Uiso 1 1 calc R U . . .
H67C H 0.0829 0.2118 -0.8209 0.067 Uiso 1 1 calc R U . . .
C672 C 0.09150(13) 0.0586(3) -0.8153(3) 0.0360(16) Uani 1 1 d . . . . .
H67D H 0.0766 0.0480 -0.8381 0.054 Uiso 1 1 calc R U . . .
H67E H 0.0960 0.0278 -0.7789 0.054 Uiso 1 1 calc R U . . .
H67F H 0.1025 0.0589 -0.8504 0.054 Uiso 1 1 calc R U . . .
C673 C 0.07234(11) 0.1222(4) -0.7299(4) 0.0348(16) Uani 1 1 d . . . . .
H67G H 0.0578 0.1119 -0.7554 0.052 Uiso 1 1 calc R U . . .
H67H H 0.0714 0.1631 -0.7078 0.052 Uiso 1 1 calc R U . . .
H67I H 0.0762 0.0908 -0.6936 0.052 Uiso 1 1 calc R U . . .
C681 C 0.16360(13) 0.2426(3) -0.8473(3) 0.0340(16) Uani 1 1 d . . . . .
H68A H 0.1720 0.2768 -0.8665 0.051 Uiso 1 1 calc R U . . .
H68B H 0.1482 0.2416 -0.8707 0.051 Uiso 1 1 calc R U . . .
H68C H 0.1712 0.2032 -0.8553 0.051 Uiso 1 1 calc R U . . .
C682 C 0.18680(11) 0.2562(3) -0.7345(3) 0.0265(13) Uani 1 1 d . . . . .
H68D H 0.1947 0.2905 -0.7556 0.040 Uiso 1 1 calc R U . . .
H68E H 0.1946 0.2171 -0.7422 0.040 Uiso 1 1 calc R U . . .
H68F H 0.1867 0.2635 -0.6838 0.040 Uiso 1 1 calc R U . . .
C683 C 0.15008(12) 0.3144(3) -0.7556(3) 0.0277(14) Uani 1 1 d . . . . .
H68G H 0.1582 0.3490 -0.7751 0.042 Uiso 1 1 calc R U . . .
H68H H 0.1495 0.3207 -0.7050 0.042 Uiso 1 1 calc R U . . .
H68I H 0.1347 0.3125 -0.7787 0.042 Uiso 1 1 calc R U . . .
C771 C 0.02408(13) -0.0020(5) -0.5672(5) 0.051(2) Uani 1 1 d . . . . .
H77A H 0.0188 -0.0451 -0.5722 0.077 Uiso 1 1 calc R U . . .
H77B H 0.0191 0.0213 -0.6099 0.077 Uiso 1 1 calc R U . . .
H77C H 0.0178 0.0171 -0.5268 0.077 Uiso 1 1 calc R U . . .
C772 C 0.05790(14) 0.0671(4) -0.5473(4) 0.0432(19) Uani 1 1 d . . . . .
H77D H 0.0505 0.0864 -0.5089 0.065 Uiso 1 1 calc R U . . .
H77E H 0.0537 0.0896 -0.5911 0.065 Uiso 1 1 calc R U . . .
H77F H 0.0743 0.0689 -0.5365 0.065 Uiso 1 1 calc R U . . .
C773 C 0.05689(15) -0.0373(5) -0.4856(4) 0.054(2) Uani 1 1 d . . . . .
H77G H 0.0519 -0.0805 -0.4911 0.081 Uiso 1 1 calc R U . . .
H77H H 0.0496 -0.0179 -0.4472 0.081 Uiso 1 1 calc R U . . .
H77I H 0.0733 -0.0361 -0.4748 0.081 Uiso 1 1 calc R U . . .
C781 C 0.02904(16) -0.0621(4) -0.8230(5) 0.058(3) Uani 1 1 d . . . . .
H78A H 0.0193 -0.0790 -0.8625 0.087 Uiso 1 1 calc R U . . .
H78B H 0.0381 -0.0279 -0.8396 0.087 Uiso 1 1 calc R U . . .
H78C H 0.0197 -0.0466 -0.7870 0.087 Uiso 1 1 calc R U . . .
C782 C 0.02989(15) -0.1651(4) -0.7652(6) 0.060(3) Uani 1 1 d . . . . .
H78D H 0.0200 -0.1818 -0.8047 0.089 Uiso 1 1 calc R U . . .
H78E H 0.0206 -0.1485 -0.7296 0.089 Uiso 1 1 calc R U . . .
H78F H 0.0396 -0.1982 -0.7445 0.089 Uiso 1 1 calc R U . . .
C783 C 0.05833(13) -0.1394(4) -0.8482(4) 0.047(2) Uani 1 1 d . . . . .
H78G H 0.0481 -0.1555 -0.8870 0.071 Uiso 1 1 calc R U . . .
H78H H 0.0679 -0.1731 -0.8281 0.071 Uiso 1 1 calc R U . . .
H78I H 0.0678 -0.1067 -0.8657 0.071 Uiso 1 1 calc R U . . .
C871 C 0.19553(12) -0.1340(4) -0.5220(3) 0.0367(17) Uani 1 1 d . . . . .
H87A H 0.2099 -0.1260 -0.4939 0.055 Uiso 1 1 calc R U . . .
H87B H 0.1914 -0.1778 -0.5176 0.055 Uiso 1 1 calc R U . . .
H87C H 0.1837 -0.1078 -0.5049 0.055 Uiso 1 1 calc R U . . .
C872 C 0.20548(10) -0.0505(3) -0.6075(4) 0.0279(14) Uani 1 1 d . . . . .
H87D H 0.2199 -0.0438 -0.5795 0.042 Uiso 1 1 calc R U . . .
H87E H 0.1940 -0.0228 -0.5908 0.042 Uiso 1 1 calc R U . . .
H87F H 0.2072 -0.0417 -0.6570 0.042 Uiso 1 1 calc R U . . .
C873 C 0.21683(11) -0.1597(3) -0.6247(4) 0.0306(14) Uani 1 1 d . . . . .
H87G H 0.2311 -0.1508 -0.5965 0.046 Uiso 1 1 calc R U . . .
H87H H 0.2185 -0.1511 -0.6743 0.046 Uiso 1 1 calc R U . . .
H87I H 0.2129 -0.2036 -0.6192 0.046 Uiso 1 1 calc R U . . .
C881 C 0.16330(15) -0.2302(4) -0.8428(4) 0.045(2) Uani 1 1 d . . . . .
H88A H 0.1571 -0.1920 -0.8649 0.068 Uiso 1 1 calc R U . . .
H88B H 0.1621 -0.2640 -0.8774 0.068 Uiso 1 1 calc R U . . .
H88C H 0.1792 -0.2238 -0.8260 0.068 Uiso 1 1 calc R U . . .
C882 C 0.12530(15) -0.2606(4) -0.8085(5) 0.051(2) Uani 1 1 d . . . . .
H88D H 0.1186 -0.2230 -0.8305 0.077 Uiso 1 1 calc R U . . .
H88E H 0.1167 -0.2731 -0.7694 0.077 Uiso 1 1 calc R U . . .
H88F H 0.1249 -0.2941 -0.8433 0.077 Uiso 1 1 calc R U . . .
C883 C 0.15955(16) -0.3070(3) -0.7472(4) 0.047(2) Uani 1 1 d . . . . .
H88G H 0.1583 -0.3405 -0.7821 0.071 Uiso 1 1 calc R U . . .
H88H H 0.1511 -0.3182 -0.7074 0.071 Uiso 1 1 calc R U . . .
H88I H 0.1755 -0.3006 -0.7307 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2452(2) 0.2028(5) -0.7432(8) 0.093(5) Uani 1 1 d . . . . .
H1 H 0.2381 0.2270 -0.7064 0.111 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23735(5) 0.2367(2) -0.83113(16) 0.0986(12) Uani 1 1 d . . . . .
Cl2 Cl 0.23204(5) 0.12457(13) -0.75319(19) 0.0814(8) Uani 1 1 d . . . . .
Cl3 Cl 0.27253(5) 0.20039(14) -0.72485(17) 0.0781(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 O4 1.952(4) . ?
Os1 O2 1.960(4) . ?
Os1 O3 1.960(4) . ?
Os1 N2 1.973(5) . ?
Os1 N1 1.976(5) . ?
Os1 O1 1.982(4) . ?
Os2 O6 1.944(4) . ?
Os2 O8 1.958(4) . ?
Os2 N4 1.965(5) . ?
Os2 O5 1.976(4) . ?
Os2 N3 1.980(5) . ?
Os2 O7 1.982(4) . ?
O1 C12 1.350(7) . ?
O2 C22 1.354(6) . ?
O3 C32 1.347(7) . ?
O4 C42 1.351(7) . ?
O5 C52 1.340(7) . ?
O6 C62 1.344(7) . ?
O7 C72 1.352(7) . ?
O8 C82 1.349(7) . ?
N1 C21 1.383(7) . ?
N1 C11 1.400(7) . ?
N2 C41 1.394(7) . ?
N2 C31 1.403(7) . ?
N3 C61 1.400(7) . ?
N3 C51 1.407(7) . ?
N4 C81 1.395(7) . ?
N4 C71 1.402(7) . ?
C11 C16 1.400(8) . ?
C11 C12 1.429(8) . ?
C12 C13 1.393(8) . ?
C13 C14 1.407(8) . ?
C13 C17 1.542(7) . ?
C14 C15 1.404(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(8) . ?
C15 C18 1.532(8) . ?
C16 H16 0.9500 . ?
C17 C173 1.530(8) . ?
C17 C172 1.534(9) . ?
C17 C171 1.548(9) . ?
C18 C182 1.527(8) . ?
C18 C181 1.534(8) . ?
C18 C183 1.542(9) . ?
C21 C26 1.396(8) . ?
C21 C22 1.403(8) . ?
C22 C23 1.409(8) . ?
C23 C24 1.384(8) . ?
C23 C27 1.527(9) . ?
C24 C25 1.412(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(9) . ?
C25 C28 1.526(8) . ?
C26 H26 0.9500 . ?
C27 C272 1.534(9) . ?
C27 C271 1.535(11) . ?
C27 C273 1.536(11) . ?
C28 C281 1.535(9) . ?
C28 C282 1.536(9) . ?
C28 C283 1.550(10) . ?
C31 C36 1.383(8) . ?
C31 C32 1.422(8) . ?
C32 C33 1.412(8) . ?
C33 C34 1.377(9) . ?
C33 C37 1.535(8) . ?
C34 C35 1.431(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(9) . ?
C35 C38 1.537(9) . ?
C36 H36 0.9500 . ?
C37 C373 1.538(9) . ?
C37 C372 1.538(8) . ?
C37 C371 1.542(9) . ?
C38 C383 1.512(11) . ?
C38 C381 1.517(10) . ?
C38 C382 1.563(12) . ?
C41 C46 1.393(8) . ?
C41 C42 1.403(8) . ?
C42 C43 1.413(8) . ?
C43 C44 1.387(8) . ?
C43 C47 1.532(8) . ?
C44 C45 1.424(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(8) . ?
C45 C48 1.534(8) . ?
C46 H46 0.9500 . ?
C47 C472 1.524(8) . ?
C47 C471 1.540(9) . ?
C47 C473 1.549(8) . ?
C48 C483 1.522(10) . ?
C48 C481 1.529(9) . ?
C48 C482 1.550(10) . ?
C51 C56 1.392(8) . ?
C51 C52 1.412(8) . ?
C52 C53 1.414(8) . ?
C53 C54 1.377(9) . ?
C53 C57 1.538(8) . ?
C54 C55 1.420(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(8) . ?
C55 C58 1.538(9) . ?
C56 H56 0.9500 . ?
C57 C572 1.526(9) . ?
C57 C571 1.540(9) . ?
C57 C573 1.552(11) . ?
C58 C581 1.525(9) . ?
C58 C582 1.534(10) . ?
C58 C583 1.540(10) . ?
C61 C62 1.391(8) . ?
C61 C66 1.397(8) . ?
C62 C63 1.410(8) . ?
C63 C64 1.385(9) . ?
C63 C67 1.515(8) . ?
C64 C65 1.417(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(8) . ?
C65 C68 1.533(8) . ?
C66 H66 0.9500 . ?
C67 C673 1.530(9) . ?
C67 C671 1.540(8) . ?
C67 C672 1.541(9) . ?
C68 C682 1.527(9) . ?
C68 C681 1.532(8) . ?
C68 C683 1.554(8) . ?
C71 C76 1.385(8) . ?
C71 C72 1.409(8) . ?
C72 C73 1.416(8) . ?
C73 C74 1.406(9) . ?
C73 C77 1.517(9) . ?
C74 C75 1.400(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(9) . ?
C75 C78 1.547(9) . ?
C76 H76 0.9500 . ?
C77 C772 1.539(11) . ?
C77 C771 1.558(9) . ?
C77 C773 1.564(10) . ?
C78 C781 1.516(11) . ?
C78 C783 1.521(11) . ?
C78 C782 1.542(11) . ?
C81 C86 1.395(8) . ?
C81 C82 1.402(8) . ?
C82 C83 1.411(8) . ?
C83 C84 1.383(8) . ?
C83 C87 1.526(8) . ?
C84 C85 1.413(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(9) . ?
C85 C88 1.527(8) . ?
C86 H86 0.9500 . ?
C87 C873 1.533(8) . ?
C87 C871 1.542(8) . ?
C87 C872 1.543(9) . ?
C88 C883 1.524(10) . ?
C88 C881 1.531(10) . ?
C88 C882 1.537(10) . ?
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 . ?
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 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 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 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 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 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 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 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C673 H67G 0.9800 . ?
C673 H67H 0.9800 . ?
C673 H67I 0.9800 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
C683 H68G 0.9800 . ?
C683 H68H 0.9800 . ?
C683 H68I 0.9800 . ?
C771 H77A 0.9800 . ?
C771 H77B 0.9800 . ?
C771 H77C 0.9800 . ?
C772 H77D 0.9800 . ?
C772 H77E 0.9800 . ?
C772 H77F 0.9800 . ?
C773 H77G 0.9800 . ?
C773 H77H 0.9800 . ?
C773 H77I 0.9800 . ?
C781 H78A 0.9800 . ?
C781 H78B 0.9800 . ?
C781 H78C 0.9800 . ?
C782 H78D 0.9800 . ?
C782 H78E 0.9800 . ?
C782 H78F 0.9800 . ?
C783 H78G 0.9800 . ?
C783 H78H 0.9800 . ?
C783 H78I 0.9800 . ?
C871 H87A 0.9800 . ?
C871 H87B 0.9800 . ?
C871 H87C 0.9800 . ?
C872 H87D 0.9800 . ?
C872 H87E 0.9800 . ?
C872 H87F 0.9800 . ?
C873 H87G 0.9800 . ?
C873 H87H 0.9800 . ?
C873 H87I 0.9800 . ?
C881 H88A 0.9800 . ?
C881 H88B 0.9800 . ?
C881 H88C 0.9800 . ?
C882 H88D 0.9800 . ?
C882 H88E 0.9800 . ?
C882 H88F 0.9800 . ?
C883 H88G 0.9800 . ?
C883 H88H 0.9800 . ?
C883 H88I 0.9800 . ?
C1 Cl3 1.632(14) . ?
C1 Cl1 1.852(14) . ?
C1 Cl2 1.859(13) . ?
C1 H1 1.0000 . ?

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
O4 Os1 O2 146.57(16) . . ?
O4 Os1 O3 120.47(16) . . ?
O2 Os1 O3 84.21(16) . . ?
O4 Os1 N2 77.69(18) . . ?
O2 Os1 N2 86.86(18) . . ?
O3 Os1 N2 78.33(17) . . ?
O4 Os1 N1 88.70(18) . . ?
O2 Os1 N1 77.97(18) . . ?
O3 Os1 N1 146.02(17) . . ?
N2 Os1 N1 128.54(19) . . ?
O4 Os1 O1 83.62(16) . . ?
O2 Os1 O1 122.37(16) . . ?
O3 Os1 O1 87.51(16) . . ?
N2 Os1 O1 146.20(17) . . ?
N1 Os1 O1 78.25(17) . . ?
O6 Os2 O8 140.68(16) . . ?
O6 Os2 N4 86.24(18) . . ?
O8 Os2 N4 78.07(18) . . ?
O6 Os2 O5 127.31(17) . . ?
O8 Os2 O5 83.40(16) . . ?
N4 Os2 O5 141.50(17) . . ?
O6 Os2 N3 77.76(18) . . ?
O8 Os2 N3 87.22(18) . . ?
N4 Os2 N3 133.33(19) . . ?
O5 Os2 N3 78.27(18) . . ?
O6 Os2 O7 83.19(16) . . ?
O8 Os2 O7 127.30(16) . . ?
N4 Os2 O7 78.52(18) . . ?
O5 Os2 O7 86.66(16) . . ?
N3 Os2 O7 140.54(18) . . ?
C12 O1 Os1 111.4(3) . . ?
C22 O2 Os1 116.2(3) . . ?
C32 O3 Os1 112.0(3) . . ?
C42 O4 Os1 117.2(3) . . ?
C52 O5 Os2 111.8(3) . . ?
C62 O6 Os2 117.1(4) . . ?
C72 O7 Os2 110.5(3) . . ?
C82 O8 Os2 116.6(3) . . ?
C21 N1 C11 129.2(5) . . ?
C21 N1 Os1 117.7(4) . . ?
C11 N1 Os1 111.8(4) . . ?
C41 N2 C31 128.4(5) . . ?
C41 N2 Os1 117.5(4) . . ?
C31 N2 Os1 112.6(4) . . ?
C61 N3 C51 130.8(5) . . ?
C61 N3 Os2 116.4(4) . . ?
C51 N3 Os2 112.5(4) . . ?
C81 N4 C71 129.1(5) . . ?
C81 N4 Os2 117.6(4) . . ?
C71 N4 Os2 112.7(4) . . ?
C16 C11 N1 128.4(5) . . ?
C16 C11 C12 120.8(5) . . ?
N1 C11 C12 110.8(5) . . ?
O1 C12 C13 124.3(5) . . ?
O1 C12 C11 115.0(5) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C14 116.1(5) . . ?
C12 C13 C17 120.7(5) . . ?
C14 C13 C17 123.2(5) . . ?
C15 C14 C13 123.7(6) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 C18 122.0(5) . . ?
C14 C15 C18 118.7(5) . . ?
C15 C16 C11 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C173 C17 C172 107.9(5) . . ?
C173 C17 C13 109.9(5) . . ?
C172 C17 C13 112.3(5) . . ?
C173 C17 C171 109.1(5) . . ?
C172 C17 C171 107.6(5) . . ?
C13 C17 C171 109.9(5) . . ?
C182 C18 C15 109.3(5) . . ?
C182 C18 C181 108.2(5) . . ?
C15 C18 C181 112.1(5) . . ?
C182 C18 C183 109.4(5) . . ?
C15 C18 C183 109.9(5) . . ?
C181 C18 C183 107.8(5) . . ?
N1 C21 C26 129.5(5) . . ?
N1 C21 C22 110.4(5) . . ?
C26 C21 C22 120.1(5) . . ?
O2 C22 C21 115.7(5) . . ?
O2 C22 C23 122.4(5) . . ?
C21 C22 C23 121.8(5) . . ?
C24 C23 C22 116.1(5) . . ?
C24 C23 C27 122.4(5) . . ?
C22 C23 C27 121.5(5) . . ?
C23 C24 C25 123.6(6) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C26 C25 C24 118.7(5) . . ?
C26 C25 C28 120.0(6) . . ?
C24 C25 C28 121.3(6) . . ?
C25 C26 C21 119.7(6) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C23 C27 C272 112.3(5) . . ?
C23 C27 C271 109.4(6) . . ?
C272 C27 C271 107.9(6) . . ?
C23 C27 C273 110.1(6) . . ?
C272 C27 C273 107.4(6) . . ?
C271 C27 C273 109.8(7) . . ?
C25 C28 C281 108.8(5) . . ?
C25 C28 C282 110.4(5) . . ?
C281 C28 C282 108.8(6) . . ?
C25 C28 C283 112.9(6) . . ?
C281 C28 C283 107.0(6) . . ?
C282 C28 C283 108.9(6) . . ?
C36 C31 N2 129.2(5) . . ?
C36 C31 C32 120.7(5) . . ?
N2 C31 C32 110.0(5) . . ?
O3 C32 C33 123.7(6) . . ?
O3 C32 C31 115.5(5) . . ?
C33 C32 C31 120.8(5) . . ?
C34 C33 C32 116.5(5) . . ?
C34 C33 C37 122.7(5) . . ?
C32 C33 C37 120.7(5) . . ?
C33 C34 C35 123.4(6) . . ?
C33 C34 H34 118.3 . . ?
C35 C34 H34 118.3 . . ?
C36 C35 C34 118.7(6) . . ?
C36 C35 C38 119.9(6) . . ?
C34 C35 C38 121.3(6) . . ?
C35 C36 C31 119.9(6) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C33 C37 C373 110.8(5) . . ?
C33 C37 C372 112.1(5) . . ?
C373 C37 C372 107.6(5) . . ?
C33 C37 C371 109.0(5) . . ?
C373 C37 C371 109.5(5) . . ?
C372 C37 C371 107.8(5) . . ?
C383 C38 C381 108.7(7) . . ?
C383 C38 C35 112.2(6) . . ?
C381 C38 C35 111.8(6) . . ?
C383 C38 C382 107.2(9) . . ?
C381 C38 C382 109.6(9) . . ?
C35 C38 C382 107.2(6) . . ?
C46 C41 N2 129.4(5) . . ?
C46 C41 C42 120.5(5) . . ?
N2 C41 C42 110.0(5) . . ?
O4 C42 C41 115.4(5) . . ?
O4 C42 C43 122.8(5) . . ?
C41 C42 C43 121.7(5) . . ?
C44 C43 C42 115.2(6) . . ?
C44 C43 C47 123.0(5) . . ?
C42 C43 C47 121.8(5) . . ?
C43 C44 C45 124.4(6) . . ?
C43 C44 H44 117.8 . . ?
C45 C44 H44 117.8 . . ?
C46 C45 C44 117.9(6) . . ?
C46 C45 C48 123.4(6) . . ?
C44 C45 C48 118.6(5) . . ?
C45 C46 C41 120.1(6) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C472 C47 C43 112.2(5) . . ?
C472 C47 C471 108.0(5) . . ?
C43 C47 C471 110.0(5) . . ?
C472 C47 C473 108.1(5) . . ?
C43 C47 C473 109.5(5) . . ?
C471 C47 C473 108.9(5) . . ?
C483 C48 C481 110.2(6) . . ?
C483 C48 C45 111.7(5) . . ?
C481 C48 C45 108.4(6) . . ?
C483 C48 C482 107.8(6) . . ?
C481 C48 C482 108.9(6) . . ?
C45 C48 C482 109.8(6) . . ?
C56 C51 N3 128.4(5) . . ?
C56 C51 C52 120.9(5) . . ?
N3 C51 C52 110.6(5) . . ?
O5 C52 C51 116.0(5) . . ?
O5 C52 C53 122.8(5) . . ?
C51 C52 C53 121.2(6) . . ?
C54 C53 C52 115.7(5) . . ?
C54 C53 C57 124.0(6) . . ?
C52 C53 C57 120.3(5) . . ?
C53 C54 C55 124.5(6) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
C56 C55 C54 118.4(6) . . ?
C56 C55 C58 122.5(6) . . ?
C54 C55 C58 119.0(5) . . ?
C55 C56 C51 119.3(6) . . ?
C55 C56 H56 120.3 . . ?
C51 C56 H56 120.3 . . ?
C572 C57 C53 110.5(5) . . ?
C572 C57 C571 108.8(6) . . ?
C53 C57 C571 110.5(6) . . ?
C572 C57 C573 110.5(6) . . ?
C53 C57 C573 109.1(6) . . ?
C571 C57 C573 107.3(6) . . ?
C581 C58 C582 108.2(6) . . ?
C581 C58 C55 112.8(5) . . ?
C582 C58 C55 109.0(5) . . ?
C581 C58 C583 107.7(6) . . ?
C582 C58 C583 109.5(6) . . ?
C55 C58 C583 109.5(6) . . ?
C62 C61 C66 121.6(5) . . ?
C62 C61 N3 110.4(5) . . ?
C66 C61 N3 128.0(5) . . ?
O6 C62 C61 115.7(5) . . ?
O6 C62 C63 122.6(5) . . ?
C61 C62 C63 121.7(5) . . ?
C64 C63 C62 115.2(5) . . ?
C64 C63 C67 123.3(5) . . ?
C62 C63 C67 121.5(5) . . ?
C63 C64 C65 124.4(5) . . ?
C63 C64 H64 117.8 . . ?
C65 C64 H64 117.8 . . ?
C66 C65 C64 118.6(5) . . ?
C66 C65 C68 122.5(5) . . ?
C64 C65 C68 119.0(5) . . ?
C65 C66 C61 118.5(5) . . ?
C65 C66 H66 120.8 . . ?
C61 C66 H66 120.8 . . ?
C63 C67 C673 112.6(5) . . ?
C63 C67 C671 111.9(5) . . ?
C673 C67 C671 108.2(6) . . ?
C63 C67 C672 108.8(5) . . ?
C673 C67 C672 107.9(6) . . ?
C671 C67 C672 107.2(6) . . ?
C682 C68 C681 107.6(6) . . ?
C682 C68 C65 112.1(5) . . ?
C681 C68 C65 110.4(5) . . ?
C682 C68 C683 109.6(5) . . ?
C681 C68 C683 109.5(5) . . ?
C65 C68 C683 107.7(5) . . ?
C76 C71 N4 128.4(6) . . ?
C76 C71 C72 121.0(6) . . ?
N4 C71 C72 110.5(5) . . ?
O7 C72 C71 116.1(5) . . ?
O7 C72 C73 122.6(5) . . ?
C71 C72 C73 121.2(6) . . ?
C74 C73 C72 115.0(6) . . ?
C74 C73 C77 123.6(6) . . ?
C72 C73 C77 121.4(6) . . ?
C75 C74 C73 123.8(6) . . ?
C75 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
C76 C75 C74 119.5(6) . . ?
C76 C75 C78 122.6(6) . . ?
C74 C75 C78 118.0(6) . . ?
C75 C76 C71 119.5(6) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
C73 C77 C772 110.5(6) . . ?
C73 C77 C771 113.1(6) . . ?
C772 C77 C771 107.8(7) . . ?
C73 C77 C773 108.9(6) . . ?
C772 C77 C773 109.9(7) . . ?
C771 C77 C773 106.5(6) . . ?
C781 C78 C783 110.0(7) . . ?
C781 C78 C782 108.0(7) . . ?
C783 C78 C782 108.3(7) . . ?
C781 C78 C75 110.3(6) . . ?
C783 C78 C75 111.6(6) . . ?
C782 C78 C75 108.4(7) . . ?
N4 C81 C86 128.2(5) . . ?
N4 C81 C82 110.4(5) . . ?
C86 C81 C82 121.3(5) . . ?
O8 C82 C81 115.5(5) . . ?
O8 C82 C83 123.5(5) . . ?
C81 C82 C83 121.1(5) . . ?
C84 C83 C82 115.8(5) . . ?
C84 C83 C87 123.2(5) . . ?
C82 C83 C87 121.0(5) . . ?
C83 C84 C85 124.4(6) . . ?
C83 C84 H84 117.8 . . ?
C85 C84 H84 117.8 . . ?
C86 C85 C84 118.3(5) . . ?
C86 C85 C88 121.5(6) . . ?
C84 C85 C88 120.0(6) . . ?
C85 C86 C81 119.0(5) . . ?
C85 C86 H86 120.5 . . ?
C81 C86 H86 120.5 . . ?
C83 C87 C873 111.1(5) . . ?
C83 C87 C871 108.7(5) . . ?
C873 C87 C871 108.3(5) . . ?
C83 C87 C872 111.2(5) . . ?
C873 C87 C872 107.2(5) . . ?
C871 C87 C872 110.4(5) . . ?
C883 C88 C85 111.1(6) . . ?
C883 C88 C881 109.0(7) . . ?
C85 C88 C881 109.0(6) . . ?
C883 C88 C882 107.3(7) . . ?
C85 C88 C882 111.4(6) . . ?
C881 C88 C882 108.9(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 . . ?
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 . . ?
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 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 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 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 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 . . ?
C47 C473 H47G 109.5 . . ?
C47 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C47 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 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 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C57 C573 H57G 109.5 . . ?
C57 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
C57 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C67 C673 H67G 109.5 . . ?
C67 C673 H67H 109.5 . . ?
H67G C673 H67H 109.5 . . ?
C67 C673 H67I 109.5 . . ?
H67G C673 H67I 109.5 . . ?
H67H C673 H67I 109.5 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C68 C683 H68G 109.5 . . ?
C68 C683 H68H 109.5 . . ?
H68G C683 H68H 109.5 . . ?
C68 C683 H68I 109.5 . . ?
H68G C683 H68I 109.5 . . ?
H68H C683 H68I 109.5 . . ?
C77 C771 H77A 109.5 . . ?
C77 C771 H77B 109.5 . . ?
H77A C771 H77B 109.5 . . ?
C77 C771 H77C 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C77 C772 H77D 109.5 . . ?
C77 C772 H77E 109.5 . . ?
H77D C772 H77E 109.5 . . ?
C77 C772 H77F 109.5 . . ?
H77D C772 H77F 109.5 . . ?
H77E C772 H77F 109.5 . . ?
C77 C773 H77G 109.5 . . ?
C77 C773 H77H 109.5 . . ?
H77G C773 H77H 109.5 . . ?
C77 C773 H77I 109.5 . . ?
H77G C773 H77I 109.5 . . ?
H77H C773 H77I 109.5 . . ?
C78 C781 H78A 109.5 . . ?
C78 C781 H78B 109.5 . . ?
H78A C781 H78B 109.5 . . ?
C78 C781 H78C 109.5 . . ?
H78A C781 H78C 109.5 . . ?
H78B C781 H78C 109.5 . . ?
C78 C782 H78D 109.5 . . ?
C78 C782 H78E 109.5 . . ?
H78D C782 H78E 109.5 . . ?
C78 C782 H78F 109.5 . . ?
H78D C782 H78F 109.5 . . ?
H78E C782 H78F 109.5 . . ?
C78 C783 H78G 109.5 . . ?
C78 C783 H78H 109.5 . . ?
H78G C783 H78H 109.5 . . ?
C78 C783 H78I 109.5 . . ?
H78G C783 H78I 109.5 . . ?
H78H C783 H78I 109.5 . . ?
C87 C871 H87A 109.5 . . ?
C87 C871 H87B 109.5 . . ?
H87A C871 H87B 109.5 . . ?
C87 C871 H87C 109.5 . . ?
H87A C871 H87C 109.5 . . ?
H87B C871 H87C 109.5 . . ?
C87 C872 H87D 109.5 . . ?
C87 C872 H87E 109.5 . . ?
H87D C872 H87E 109.5 . . ?
C87 C872 H87F 109.5 . . ?
H87D C872 H87F 109.5 . . ?
H87E C872 H87F 109.5 . . ?
C87 C873 H87G 109.5 . . ?
C87 C873 H87H 109.5 . . ?
H87G C873 H87H 109.5 . . ?
C87 C873 H87I 109.5 . . ?
H87G C873 H87I 109.5 . . ?
H87H C873 H87I 109.5 . . ?
C88 C881 H88A 109.5 . . ?
C88 C881 H88B 109.5 . . ?
H88A C881 H88B 109.5 . . ?
C88 C881 H88C 109.5 . . ?
H88A C881 H88C 109.5 . . ?
H88B C881 H88C 109.5 . . ?
C88 C882 H88D 109.5 . . ?
C88 C882 H88E 109.5 . . ?
H88D C882 H88E 109.5 . . ?
C88 C882 H88F 109.5 . . ?
H88D C882 H88F 109.5 . . ?
H88E C882 H88F 109.5 . . ?
C88 C883 H88G 109.5 . . ?
C88 C883 H88H 109.5 . . ?
H88G C883 H88H 109.5 . . ?
C88 C883 H88I 109.5 . . ?
H88G C883 H88I 109.5 . . ?
H88H C883 H88I 109.5 . . ?
Cl3 C1 Cl1 111.8(6) . . ?
Cl3 C1 Cl2 113.3(6) . . ?
Cl1 C1 Cl2 101.2(8) . . ?
Cl3 C1 H1 110.1 . . ?
Cl1 C1 H1 110.1 . . ?
Cl2 C1 H1 110.1 . . ?

_refine_diff_density_max         2.726
_refine_diff_density_min         -3.901
_refine_diff_density_rms         0.174

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.098 1733 728 ' '
2 0.500 1.000 0.056 1733 728 ' '
3 0.223 0.049 0.104 10 2 ' '
4 0.723 0.549 0.104 10 2 ' '
5 0.277 0.549 0.396 10 2 ' '
6 0.777 0.049 0.396 10 2 ' '
7 0.223 0.951 0.604 10 2 ' '
8 0.723 0.451 0.604 10 2 ' '
9 0.277 0.451 0.896 10 1 ' '
10 0.777 0.951 0.896 10 1 ' '
_platon_squeeze_details          
;
;

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1001301'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rudopo2

# data collected as sb_jc23

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)ruthenium
;
_chemical_name_common            (DOPO)2Ru
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H76 N2 O6 Ru'
_chemical_formula_sum            'C56 H76 N2 O6 Ru'
_chemical_formula_weight         974.25

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'
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'



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                   20.3495(11)
_cell_length_b                   19.7245(11)
_cell_length_c                   12.9833(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.575(2)
_cell_angle_gamma                90
_cell_volume                     5211.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9057
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.21

_exptl_crystal_description       Tablet
_exptl_crystal_colour            'Dark Purple/black'
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.350
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9168
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_process_details   
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc.
Madison, WI USA.
;

_exptl_crystal_recrystallization_method 
;
Slow evaporation from deuteriochloroform 
;

_exptl_special_details           
; 
 ? 
;

_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            149553
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.438
_diffrn_reflns_theta_max         27.271
_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             11697
_reflns_number_gt                8809
_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)+(0.0393P)²+4.6873P] 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         11697
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Ru Ru 0.25399(2) 1.09558(2) 0.55933(2) 0.01702(6) Uani 1 1 d . . . . .
O1 O 0.24943(7) 1.05411(9) 0.41318(13) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.29919(7) 1.14132(8) 0.68583(13) 0.0206(4) Uani 1 1 d . . . . .
O3 O 0.25707(7) 1.00456(8) 0.63892(13) 0.0203(4) Uani 1 1 d . . . . .
O4 O 0.21009(7) 1.18220(9) 0.49804(13) 0.0225(4) Uani 1 1 d . . . . .
O10 O 0.47304(7) 1.11112(8) 0.45365(12) 0.0185(4) Uani 1 1 d . . . . .
O20 O 0.03324(7) 1.06576(8) 0.64816(12) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.34358(9) 1.10261(10) 0.51620(15) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.16395(9) 1.08466(9) 0.59809(14) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.36042(11) 1.07998(12) 0.42276(18) 0.0177(5) Uani 1 1 d . . . . .
C12 C 0.30633(11) 1.05438(12) 0.36637(19) 0.0204(5) Uani 1 1 d . . . . .
C13 C 0.31856(12) 1.03248(13) 0.26560(19) 0.0240(5) Uani 1 1 d . . . . .
C14 C 0.38306(12) 1.03887(13) 0.23222(19) 0.0242(5) Uani 1 1 d . . . . .
H14 H 0.3912 1.0247 0.1636 0.029 Uiso 1 1 calc R U . . .
C15 C 0.43823(11) 1.06403(13) 0.28816(19) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.42508(11) 1.08514(12) 0.38772(18) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.26274(13) 1.00781(16) 0.1954(2) 0.0323(6) Uani 1 1 d . . . . .
C18 C 0.50643(12) 1.06652(13) 0.24045(19) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.38948(11) 1.12872(12) 0.57991(18) 0.0174(5) Uani 1 1 d . . . . .
C22 C 0.36310(11) 1.14781(12) 0.67578(18) 0.0179(5) Uani 1 1 d . . . . .
C23 C 0.40848(11) 1.17087(12) 0.75104(19) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.47351(11) 1.17416(12) 0.71965(19) 0.0198(5) Uani 1 1 d . . . . .
H24 H 0.5038 1.1907 0.7698 0.024 Uiso 1 1 calc R U . . .
C25 C 0.50091(11) 1.15642(11) 0.62388(18) 0.0173(5) Uani 1 1 d . . . . .
C26 C 0.45609(11) 1.13224(12) 0.55218(18) 0.0168(5) Uani 1 1 d . . . . .
C27 C 0.38606(12) 1.18877(13) 0.8589(2) 0.0239(5) Uani 1 1 d . . . . .
C28 C 0.57540(11) 1.16304(13) 0.60570(19) 0.0219(5) Uani 1 1 d . . . . .
C31 C 0.14605(11) 1.02948(12) 0.65126(17) 0.0163(5) Uani 1 1 d . . . . .
C32 C 0.19929(11) 0.98574(12) 0.67314(18) 0.0174(5) Uani 1 1 d . . . . .
C33 C 0.18506(11) 0.92696(13) 0.72972(19) 0.0204(5) Uani 1 1 d . . . . .
C34 C 0.12005(11) 0.91924(12) 0.75899(19) 0.0216(5) Uani 1 1 d . . . . .
H34 H 0.1107 0.8799 0.7985 0.026 Uiso 1 1 calc R U . . .
C35 C 0.06580(11) 0.96228(12) 0.73763(19) 0.0195(5) Uani 1 1 d . . . . .
C36 C 0.08049(10) 1.01879(12) 0.68004(18) 0.0173(5) Uani 1 1 d . . . . .
C37 C 0.23898(12) 0.87666(14) 0.7591(2) 0.0276(6) Uani 1 1 d . . . . .
C38 C -0.00326(11) 0.94528(12) 0.77567(19) 0.0220(5) Uani 1 1 d . . . . .
C41 C 0.11850(11) 1.13010(12) 0.56739(17) 0.0164(5) Uani 1 1 d . . . . .
C42 C 0.14612(11) 1.18327(12) 0.50898(18) 0.0184(5) Uani 1 1 d . . . . .
C43 C 0.10158(11) 1.23067(12) 0.46694(18) 0.0202(5) Uani 1 1 d . . . . .
C44 C 0.03603(11) 1.22095(12) 0.49195(18) 0.0202(5) Uani 1 1 d . . . . .
H44 H 0.0062 1.2538 0.4653 0.024 Uiso 1 1 calc R U . . .
C45 C 0.00768(10) 1.16883(12) 0.55163(18) 0.0178(5) Uani 1 1 d . . . . .
C46 C 0.05178(11) 1.12169(12) 0.58941(18) 0.0168(5) Uani 1 1 d . . . . .
C47 C 0.12508(12) 1.28713(13) 0.3956(2) 0.0242(5) Uani 1 1 d . . . . .
C48 C -0.06693(11) 1.16585(13) 0.56817(19) 0.0211(5) Uani 1 1 d . . . . .
C171 C 0.28799(16) 0.9795(2) 0.0939(2) 0.0571(11) Uani 1 1 d . . . . .
H17A H 0.3166 0.9405 0.1078 0.086 Uiso 1 1 calc R U . . .
H17B H 0.3129 1.0147 0.0580 0.086 Uiso 1 1 calc R U . . .
H17C H 0.2507 0.9652 0.0508 0.086 Uiso 1 1 calc R U . . .
C172 C 0.21831(14) 1.06843(18) 0.1736(2) 0.0459(8) Uani 1 1 d . . . . .
H17D H 0.2020 1.0867 0.2388 0.069 Uiso 1 1 calc R U . . .
H17E H 0.1810 1.0541 0.1305 0.069 Uiso 1 1 calc R U . . .
H17F H 0.2433 1.1035 0.1376 0.069 Uiso 1 1 calc R U . . .
C173 C 0.22400(14) 0.95127(15) 0.2488(2) 0.0351(7) Uani 1 1 d . . . . .
H17G H 0.2531 0.9127 0.2624 0.053 Uiso 1 1 calc R U . . .
H17H H 0.1875 0.9368 0.2041 0.053 Uiso 1 1 calc R U . . .
H17I H 0.2066 0.9683 0.3141 0.053 Uiso 1 1 calc R U . . .
C181 C 0.53172(13) 1.13947(13) 0.2432(2) 0.0303(6) Uani 1 1 d . . . . .
H18A H 0.5015 1.1688 0.2044 0.045 Uiso 1 1 calc R U . . .
H18B H 0.5754 1.1414 0.2123 0.045 Uiso 1 1 calc R U . . .
H18C H 0.5345 1.1550 0.3148 0.045 Uiso 1 1 calc R U . . .
C182 C 0.50592(13) 1.04334(16) 0.1280(2) 0.0322(6) Uani 1 1 d . . . . .
H18D H 0.4771 1.0731 0.0874 0.048 Uiso 1 1 calc R U . . .
H18E H 0.4897 0.9966 0.1238 0.048 Uiso 1 1 calc R U . . .
H18F H 0.5506 1.0455 0.1008 0.048 Uiso 1 1 calc R U . . .
C183 C 0.55188(12) 1.01869(13) 0.2999(2) 0.0272(6) Uani 1 1 d . . . . .
H18G H 0.5958 1.0200 0.2698 0.041 Uiso 1 1 calc R U . . .
H18H H 0.5345 0.9724 0.2960 0.041 Uiso 1 1 calc R U . . .
H18I H 0.5545 1.0330 0.3721 0.041 Uiso 1 1 calc R U . . .
C271 C 0.44296(13) 1.21014(15) 0.9283(2) 0.0316(6) Uani 1 1 d . . . . .
H27A H 0.4264 1.2212 0.9969 0.047 Uiso 1 1 calc R U . . .
H27B H 0.4645 1.2501 0.8990 0.047 Uiso 1 1 calc R U . . .
H27C H 0.4747 1.1729 0.9338 0.047 Uiso 1 1 calc R U . . .
C272 C 0.35273(13) 1.12632(14) 0.9065(2) 0.0297(6) Uani 1 1 d . . . . .
H27D H 0.3380 1.1373 0.9761 0.045 Uiso 1 1 calc R U . . .
H27E H 0.3841 1.0887 0.9097 0.045 Uiso 1 1 calc R U . . .
H27F H 0.3148 1.1132 0.8638 0.045 Uiso 1 1 calc R U . . .
C273 C 0.33783(13) 1.24817(14) 0.8518(2) 0.0324(6) Uani 1 1 d . . . . .
H27G H 0.3229 1.2602 0.9210 0.049 Uiso 1 1 calc R U . . .
H27H H 0.2999 1.2351 0.8091 0.049 Uiso 1 1 calc R U . . .
H27I H 0.3597 1.2873 0.8207 0.049 Uiso 1 1 calc R U . . .
C281 C 0.58837(12) 1.21930(14) 0.5271(2) 0.0323(6) Uani 1 1 d . . . . .
H28A H 0.5703 1.2621 0.5525 0.049 Uiso 1 1 calc R U . . .
H28B H 0.5673 1.2076 0.4613 0.049 Uiso 1 1 calc R U . . .
H28C H 0.6358 1.2241 0.5173 0.049 Uiso 1 1 calc R U . . .
C282 C 0.61270(12) 1.18127(15) 0.7048(2) 0.0311(6) Uani 1 1 d . . . . .
H28D H 0.5957 1.2240 0.7322 0.047 Uiso 1 1 calc R U . . .
H28E H 0.6596 1.1862 0.6900 0.047 Uiso 1 1 calc R U . . .
H28F H 0.6067 1.1452 0.7558 0.047 Uiso 1 1 calc R U . . .
C283 C 0.60343(12) 1.09651(14) 0.5666(2) 0.0287(6) Uani 1 1 d . . . . .
H28G H 0.5805 1.0833 0.5030 0.043 Uiso 1 1 calc R U . . .
H28H H 0.5974 1.0612 0.6188 0.043 Uiso 1 1 calc R U . . .
H28I H 0.6504 1.1021 0.5529 0.043 Uiso 1 1 calc R U . . .
C371 C 0.21192(15) 0.81454(18) 0.8137(3) 0.0632(12) Uani 1 1 d . . . . .
H37A H 0.1885 0.8287 0.8756 0.095 Uiso 1 1 calc R U . . .
H37B H 0.2482 0.7844 0.8332 0.095 Uiso 1 1 calc R U . . .
H37C H 0.1816 0.7905 0.7674 0.095 Uiso 1 1 calc R U . . .
C372 C 0.27524(13) 0.85361(14) 0.6625(2) 0.0334(6) Uani 1 1 d . . . . .
H37D H 0.2928 0.8933 0.6267 0.050 Uiso 1 1 calc R U . . .
H37E H 0.2447 0.8294 0.6168 0.050 Uiso 1 1 calc R U . . .
H37F H 0.3114 0.8234 0.6823 0.050 Uiso 1 1 calc R U . . .
C373 C 0.28661(13) 0.91262(18) 0.8329(2) 0.0409(8) Uani 1 1 d . . . . .
H37G H 0.3046 0.9529 0.7992 0.061 Uiso 1 1 calc R U . . .
H37H H 0.3226 0.8818 0.8515 0.061 Uiso 1 1 calc R U . . .
H37I H 0.2632 0.9262 0.8952 0.061 Uiso 1 1 calc R U . . .
C381 C -0.00438(13) 0.88063(15) 0.8407(3) 0.0383(7) Uani 1 1 d . . . . .
H38A H 0.0245 0.8863 0.9009 0.057 Uiso 1 1 calc R U . . .
H38B H 0.0110 0.8423 0.7993 0.057 Uiso 1 1 calc R U . . .
H38C H -0.0493 0.8719 0.8635 0.057 Uiso 1 1 calc R U . . .
C382 C -0.04902(12) 0.93351(15) 0.6833(2) 0.0327(6) Uani 1 1 d . . . . .
H38D H -0.0495 0.9740 0.6396 0.049 Uiso 1 1 calc R U . . .
H38E H -0.0936 0.9243 0.7076 0.049 Uiso 1 1 calc R U . . .
H38F H -0.0333 0.8947 0.6435 0.049 Uiso 1 1 calc R U . . .
C383 C -0.02822(13) 1.00337(14) 0.8428(2) 0.0304(6) Uani 1 1 d . . . . .
H38G H 0.0018 1.0099 0.9014 0.046 Uiso 1 1 calc R U . . .
H38H H -0.0721 0.9923 0.8681 0.046 Uiso 1 1 calc R U . . .
H38I H -0.0303 1.0451 0.8019 0.046 Uiso 1 1 calc R U . . .
C471 C 0.06924(13) 1.33387(15) 0.3620(2) 0.0341(7) Uani 1 1 d . . . . .
H47A H 0.0356 1.3075 0.3254 0.051 Uiso 1 1 calc R U . . .
H47B H 0.0864 1.3691 0.3162 0.051 Uiso 1 1 calc R U . . .
H47C H 0.0499 1.3551 0.4228 0.051 Uiso 1 1 calc R U . . .
C472 C 0.15443(13) 1.25469(15) 0.2986(2) 0.0302(6) Uani 1 1 d . . . . .
H47D H 0.1906 1.2245 0.3185 0.045 Uiso 1 1 calc R U . . .
H47E H 0.1710 1.2903 0.2532 0.045 Uiso 1 1 calc R U . . .
H47F H 0.1204 1.2286 0.2623 0.045 Uiso 1 1 calc R U . . .
C473 C 0.17629(13) 1.32990(14) 0.4526(2) 0.0322(6) Uani 1 1 d . . . . .
H47G H 0.2128 1.3009 0.4752 0.048 Uiso 1 1 calc R U . . .
H47H H 0.1561 1.3511 0.5128 0.048 Uiso 1 1 calc R U . . .
H47I H 0.1929 1.3652 0.4065 0.048 Uiso 1 1 calc R U . . .
C481 C -0.08135(12) 1.17410(15) 0.6828(2) 0.0290(6) Uani 1 1 d . . . . .
H48A H -0.0637 1.2176 0.7071 0.044 Uiso 1 1 calc R U . . .
H48B H -0.0606 1.1370 0.7215 0.044 Uiso 1 1 calc R U . . .
H48C H -0.1290 1.1730 0.6934 0.044 Uiso 1 1 calc R U . . .
C482 C -0.10314(11) 1.22187(14) 0.5090(2) 0.0283(6) Uani 1 1 d . . . . .
H48D H -0.0868 1.2662 0.5318 0.042 Uiso 1 1 calc R U . . .
H48E H -0.1504 1.2187 0.5224 0.042 Uiso 1 1 calc R U . . .
H48F H -0.0954 1.2166 0.4351 0.042 Uiso 1 1 calc R U . . .
C483 C -0.09423(12) 1.09849(14) 0.5296(2) 0.0312(6) Uani 1 1 d . . . . .
H48G H -0.0848 1.0935 0.4561 0.047 Uiso 1 1 calc R U . . .
H48H H -0.1419 1.0973 0.5399 0.047 Uiso 1 1 calc R U . . .
H48I H -0.0736 1.0613 0.5680 0.047 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 N2 1.9170(18) . ?
Ru N1 1.9176(18) . ?
Ru O1 2.0675(17) . ?
Ru O3 2.0721(16) . ?
Ru O2 2.0801(17) . ?
Ru O4 2.0823(17) . ?
O1 C12 1.313(3) . ?
O2 C22 1.315(3) . ?
O3 C32 1.315(3) . ?
O4 C42 1.311(3) . ?
O10 C16 1.390(3) . ?
O10 C26 1.392(3) . ?
O20 C36 1.395(3) . ?
O20 C46 1.395(3) . ?
N1 C11 1.340(3) . ?
N1 C21 1.344(3) . ?
N2 C31 1.341(3) . ?
N2 C41 1.345(3) . ?
C11 C16 1.400(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.392(3) . ?
C13 C17 1.529(4) . ?
C14 C15 1.420(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 C18 1.526(3) . ?
C17 C172 1.524(4) . ?
C17 C171 1.525(4) . ?
C17 C173 1.535(4) . ?
C18 C183 1.526(4) . ?
C18 C181 1.528(4) . ?
C18 C182 1.529(4) . ?
C21 C26 1.408(3) . ?
C21 C22 1.412(3) . ?
C22 C23 1.413(3) . ?
C23 C24 1.390(3) . ?
C23 C27 1.519(3) . ?
C24 C25 1.412(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 C28 1.542(3) . ?
C27 C271 1.520(4) . ?
C27 C273 1.531(4) . ?
C27 C272 1.538(4) . ?
C28 C283 1.520(4) . ?
C28 C282 1.530(4) . ?
C28 C281 1.532(4) . ?
C31 C36 1.405(3) . ?
C31 C32 1.411(3) . ?
C32 C33 1.404(3) . ?
C33 C34 1.388(3) . ?
C33 C37 1.525(3) . ?
C34 C35 1.418(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(3) . ?
C35 C38 1.531(3) . ?
C37 C371 1.521(4) . ?
C37 C372 1.530(4) . ?
C37 C373 1.531(4) . ?
C38 C382 1.529(4) . ?
C38 C381 1.530(4) . ?
C38 C383 1.529(3) . ?
C41 C46 1.400(3) . ?
C41 C42 1.414(3) . ?
C42 C43 1.408(3) . ?
C43 C44 1.389(3) . ?
C43 C47 1.528(3) . ?
C44 C45 1.414(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(3) . ?
C45 C48 1.537(3) . ?
C47 C471 1.524(3) . ?
C47 C473 1.526(4) . ?
C47 C472 1.539(4) . ?
C48 C483 1.523(4) . ?
C48 C481 1.529(4) . ?
C48 C482 1.530(3) . ?
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 . ?
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 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 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 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 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 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 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 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 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
N2 Ru N1 177.13(8) . . ?
N2 Ru O1 99.34(7) . . ?
N1 Ru O1 78.14(7) . . ?
N2 Ru O3 78.23(7) . . ?
N1 Ru O3 100.61(7) . . ?
O1 Ru O3 96.64(7) . . ?
N2 Ru O2 104.93(7) . . ?
N1 Ru O2 77.59(7) . . ?
O1 Ru O2 155.73(6) . . ?
O3 Ru O2 88.34(7) . . ?
N2 Ru O4 77.59(7) . . ?
N1 Ru O4 103.57(7) . . ?
O1 Ru O4 87.64(7) . . ?
O3 Ru O4 155.82(6) . . ?
O2 Ru O4 97.50(7) . . ?
C12 O1 Ru 113.05(14) . . ?
C22 O2 Ru 113.20(14) . . ?
C32 O3 Ru 112.98(14) . . ?
C42 O4 Ru 113.23(14) . . ?
C16 O10 C26 119.84(17) . . ?
C36 O20 C46 119.87(17) . . ?
C11 N1 C21 120.14(19) . . ?
C11 N1 Ru 119.52(15) . . ?
C21 N1 Ru 120.32(15) . . ?
C31 N2 C41 120.24(19) . . ?
C31 N2 Ru 119.44(15) . . ?
C41 N2 Ru 120.22(15) . . ?
N1 C11 C16 121.3(2) . . ?
N1 C11 C12 112.6(2) . . ?
C16 C11 C12 126.1(2) . . ?
O1 C12 C13 126.6(2) . . ?
O1 C12 C11 116.7(2) . . ?
C13 C12 C11 116.7(2) . . ?
C14 C13 C12 116.0(2) . . ?
C14 C13 C17 122.7(2) . . ?
C12 C13 C17 121.1(2) . . ?
C13 C14 C15 128.0(2) . . ?
C13 C14 H14 116.0 . . ?
C15 C14 H14 116.0 . . ?
C16 C15 C14 115.0(2) . . ?
C16 C15 C18 123.6(2) . . ?
C14 C15 C18 121.4(2) . . ?
C15 C16 O10 123.0(2) . . ?
C15 C16 C11 118.2(2) . . ?
O10 C16 C11 118.9(2) . . ?
C172 C17 C171 109.3(3) . . ?
C172 C17 C13 107.3(2) . . ?
C171 C17 C13 112.1(2) . . ?
C172 C17 C173 110.3(2) . . ?
C171 C17 C173 107.7(3) . . ?
C13 C17 C173 110.1(2) . . ?
C183 C18 C15 108.9(2) . . ?
C183 C18 C181 111.6(2) . . ?
C15 C18 C181 109.1(2) . . ?
C183 C18 C182 107.2(2) . . ?
C15 C18 C182 112.3(2) . . ?
C181 C18 C182 107.7(2) . . ?
N1 C21 C26 121.8(2) . . ?
N1 C21 C22 112.14(19) . . ?
C26 C21 C22 126.0(2) . . ?
O2 C22 C21 116.5(2) . . ?
O2 C22 C23 127.1(2) . . ?
C21 C22 C23 116.4(2) . . ?
C24 C23 C22 115.5(2) . . ?
C24 C23 C27 123.7(2) . . ?
C22 C23 C27 120.8(2) . . ?
C23 C24 C25 129.2(2) . . ?
C23 C24 H24 115.4 . . ?
C25 C24 H24 115.4 . . ?
C26 C25 C24 114.5(2) . . ?
C26 C25 C28 124.7(2) . . ?
C24 C25 C28 120.8(2) . . ?
C25 C26 O10 123.68(19) . . ?
C25 C26 C21 118.4(2) . . ?
O10 C26 C21 117.9(2) . . ?
C23 C27 C271 112.1(2) . . ?
C23 C27 C273 108.7(2) . . ?
C271 C27 C273 107.9(2) . . ?
C23 C27 C272 108.7(2) . . ?
C271 C27 C272 108.7(2) . . ?
C273 C27 C272 110.6(2) . . ?
C283 C28 C282 107.4(2) . . ?
C283 C28 C281 109.6(2) . . ?
C282 C28 C281 107.6(2) . . ?
C283 C28 C25 110.5(2) . . ?
C282 C28 C25 111.8(2) . . ?
C281 C28 C25 109.8(2) . . ?
N2 C31 C36 121.5(2) . . ?
N2 C31 C32 112.82(19) . . ?
C36 C31 C32 125.7(2) . . ?
O3 C32 C33 126.8(2) . . ?
O3 C32 C31 116.5(2) . . ?
C33 C32 C31 116.6(2) . . ?
C34 C33 C32 115.8(2) . . ?
C34 C33 C37 123.0(2) . . ?
C32 C33 C37 121.1(2) . . ?
C33 C34 C35 128.5(2) . . ?
C33 C34 H34 115.7 . . ?
C35 C34 H34 115.7 . . ?
C36 C35 C34 114.7(2) . . ?
C36 C35 C38 123.9(2) . . ?
C34 C35 C38 121.4(2) . . ?
C35 C36 O20 123.10(19) . . ?
C35 C36 C31 118.6(2) . . ?
O20 C36 C31 118.3(2) . . ?
C371 C37 C33 112.2(2) . . ?
C371 C37 C372 108.8(3) . . ?
C33 C37 C372 109.9(2) . . ?
C371 C37 C373 108.2(3) . . ?
C33 C37 C373 107.7(2) . . ?
C372 C37 C373 110.1(2) . . ?
C382 C38 C381 107.1(2) . . ?
C382 C38 C383 111.0(2) . . ?
C381 C38 C383 107.7(2) . . ?
C382 C38 C35 109.5(2) . . ?
C381 C38 C35 112.3(2) . . ?
C383 C38 C35 109.3(2) . . ?
N2 C41 C46 121.7(2) . . ?
N2 C41 C42 112.16(19) . . ?
C46 C41 C42 126.1(2) . . ?
O4 C42 C43 127.2(2) . . ?
O4 C42 C41 116.5(2) . . ?
C43 C42 C41 116.3(2) . . ?
C44 C43 C42 115.7(2) . . ?
C44 C43 C47 123.3(2) . . ?
C42 C43 C47 121.0(2) . . ?
C43 C44 C45 128.8(2) . . ?
C43 C44 H44 115.6 . . ?
C45 C44 H44 115.6 . . ?
C46 C45 C44 114.7(2) . . ?
C46 C45 C48 124.4(2) . . ?
C44 C45 C48 120.9(2) . . ?
C45 C46 O20 123.31(19) . . ?
C45 C46 C41 118.5(2) . . ?
O20 C46 C41 118.2(2) . . ?
C471 C47 C473 107.9(2) . . ?
C471 C47 C43 112.2(2) . . ?
C473 C47 C43 109.0(2) . . ?
C471 C47 C472 108.1(2) . . ?
C473 C47 C472 111.0(2) . . ?
C43 C47 C472 108.6(2) . . ?
C483 C48 C481 109.9(2) . . ?
C483 C48 C482 107.0(2) . . ?
C481 C48 C482 108.4(2) . . ?
C483 C48 C45 110.2(2) . . ?
C481 C48 C45 109.37(19) . . ?
C482 C48 C45 111.9(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 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 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 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 . . ?
C47 C473 H47G 109.5 . . ?
C47 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C47 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 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 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1001302'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ruono2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 Bis[bis(3,5-di-tert-butyl-2-oxyphenyl)amido]ruthenium mixed 
chloroform/acetonitrile solvate 
;
_chemical_name_common            'Ru(ONO)2 . CHCl3 . 1.31 CH3CN'
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H80 N2 O4 Ru, C H Cl3, 1.31(C2 H3 N)'
_chemical_formula_sum            'C59.62 H84.93 Cl3 N3.31 O4 Ru'
_chemical_formula_weight         1119.43

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                   14.2714(16)
_cell_length_b                   20.573(2)
_cell_length_c                   41.187(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.0881(17)
_cell_angle_gamma                90
_cell_volume                     12075(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7666
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.28

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             4743
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.438
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_T_max  0.8009
_exptl_absorpt_process_details   
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;

_exptl_crystal_recrystallization_method 
;
 Vapour diffusion of acetonitrile into CHCl3.
;


_exptl_special_details           
; 
 ? 
;

_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            215109
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.400
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30196
_reflns_number_gt                25253
_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          
; 
  Two lattice acetonitriles and one chloroform in the asymmetric unit were
ordered.  However, one region of solvent consisted of a disordered chloroform 
molecule next to a partially occupied acetonitrile, with one component of the
disordered chloroform closer than van der Waals contact with the CH3CN.  This
was modeled by allowing the occupancy of the minor component of the CHCl3 to 
vary, with the occupancy of the acetonitrile set to the occupancy of the major
(distant) component of the CHCl3.  The thermal parameters of the corresponding
atoms in the two CHCl3 sites were constrained to be equal.  Two of the chlorine 
atoms were very close and were refined with identical coordinates.  The s.o.f. 
of the major component refined to 0.620(3), and was then fixed at 0.62 for the 
final refinement cycles.  At this stage the x,y,z and thermal parameters of the
two CHCl3 components were allowed to vary independently, except that the 
spatially close chlorines (CL5/CL59 and CL6/CL69) were constrained to have
equal thermal parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+25.0690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         30196
_refine_ls_number_parameters     1315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Ru1 Ru 0.10313(2) 0.30433(2) 0.01700(2) 0.01267(5) Uani 1 1 d . . . . .
Ru2 Ru 0.32292(2) 0.20193(2) -0.18289(2) 0.01623(5) Uani 1 1 d . . . . .
O1 O 0.01009(11) 0.36139(8) -0.00830(4) 0.0163(3) Uani 1 1 d . . . . .
O2 O 0.19076(11) 0.22955(8) 0.02140(4) 0.0154(3) Uani 1 1 d . . . . .
O3 O 0.19868(11) 0.35080(8) -0.00907(4) 0.0157(3) Uani 1 1 d . . . . .
O4 O 0.01522(12) 0.29595(8) 0.05292(4) 0.0167(3) Uani 1 1 d . . . . .
O5 O 0.23413(12) 0.24946(9) -0.15413(4) 0.0194(3) Uani 1 1 d . . . . .
O6 O 0.40206(12) 0.19260(9) -0.22093(4) 0.0206(4) Uani 1 1 d . . . . .
O7 O 0.42366(12) 0.25785(9) -0.16074(4) 0.0207(4) Uani 1 1 d . . . . .
O8 O 0.23232(12) 0.12894(9) -0.18529(4) 0.0195(4) Uani 1 1 d . . . . .
N1 N 0.03110(13) 0.23831(9) -0.00764(5) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.17424(13) 0.34930(9) 0.05193(5) 0.0138(4) Uani 1 1 d . . . . .
N3 N 0.24516(14) 0.24721(10) -0.21597(5) 0.0175(4) Uani 1 1 d . . . . .
N4 N 0.39706(14) 0.13478(10) -0.15985(5) 0.0158(4) Uani 1 1 d . . . . .
C11 C -0.06042(15) 0.25829(11) -0.01514(5) 0.0133(4) Uani 1 1 d . . . . .
C12 C -0.06804(16) 0.32726(11) -0.01512(6) 0.0143(4) Uani 1 1 d . . . . .
C13 C -0.15657(16) 0.35655(11) -0.02287(6) 0.0156(4) Uani 1 1 d . . . . .
C14 C -0.23229(16) 0.31483(11) -0.02705(6) 0.0165(4) Uani 1 1 d . . . . .
H14 H -0.2920 0.3335 -0.0324 0.020 Uiso 1 1 calc R U . . .
C15 C -0.22743(16) 0.24623(11) -0.02399(6) 0.0153(4) Uani 1 1 d . . . . .
C16 C -0.14020(16) 0.21804(11) -0.01857(6) 0.0141(4) Uani 1 1 d . . . . .
H16 H -0.1341 0.1721 -0.0172 0.017 Uiso 1 1 calc R U . . .
C17 C -0.16642(18) 0.43069(12) -0.02510(7) 0.0212(5) Uani 1 1 d . . . . .
C18 C -0.31876(17) 0.20712(12) -0.02505(7) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.07192(15) 0.17828(11) -0.01073(5) 0.0128(4) Uani 1 1 d . . . . .
C22 C 0.16125(16) 0.17612(11) 0.00618(5) 0.0136(4) Uani 1 1 d . . . . .
C23 C 0.21569(16) 0.11802(11) 0.00630(5) 0.0142(4) Uani 1 1 d . . . . .
C24 C 0.17935(16) 0.06774(11) -0.01265(6) 0.0166(4) Uani 1 1 d . . . . .
H24 H 0.2148 0.0287 -0.0133 0.020 Uiso 1 1 calc R U . . .
C25 C 0.09245(17) 0.07013(11) -0.03135(6) 0.0157(4) Uani 1 1 d . . . . .
C26 C 0.03830(16) 0.12522(11) -0.02975(5) 0.0137(4) Uani 1 1 d . . . . .
H26 H -0.0210 0.1276 -0.0413 0.016 Uiso 1 1 calc R U . . .
C27 C 0.30665(17) 0.11235(12) 0.02774(6) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.06429(18) 0.01293(12) -0.05378(6) 0.0196(5) Uani 1 1 d . . . . .
C31 C 0.26636(16) 0.36145(11) 0.04435(6) 0.0143(4) Uani 1 1 d . . . . .
C32 C 0.27529(16) 0.36259(11) 0.01008(6) 0.0144(4) Uani 1 1 d . . . . .
C33 C 0.36387(16) 0.37731(11) -0.00203(6) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.43859(16) 0.38423(12) 0.02093(6) 0.0176(5) Uani 1 1 d . . . . .
H34 H 0.4984 0.3942 0.0132 0.021 Uiso 1 1 calc R U . . .
C35 C 0.43220(17) 0.37755(11) 0.05472(6) 0.0171(5) Uani 1 1 d . . . . .
C36 C 0.34407(17) 0.36677(11) 0.06626(6) 0.0165(4) Uani 1 1 d . . . . .
H36 H 0.3366 0.3630 0.0890 0.020 Uiso 1 1 calc R U . . .
C37 C 0.37663(16) 0.38188(12) -0.03865(6) 0.0171(5) Uani 1 1 d . . . . .
C38 C 0.51826(17) 0.37908(12) 0.07871(6) 0.0209(5) Uani 1 1 d . . . . .
C41 C 0.13357(16) 0.35519(11) 0.08127(6) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.04579(16) 0.32286(11) 0.08072(6) 0.0160(4) Uani 1 1 d . . . . .
C43 C -0.00510(17) 0.32003(12) 0.10942(6) 0.0192(5) Uani 1 1 d . . . . .
C44 C 0.03226(18) 0.35438(13) 0.13593(6) 0.0213(5) Uani 1 1 d . . . . .
H44 H -0.0009 0.3534 0.1553 0.026 Uiso 1 1 calc R U . . .
C45 C 0.11675(18) 0.39113(12) 0.13622(6) 0.0192(5) Uani 1 1 d . . . . .
C46 C 0.16757(18) 0.39056(11) 0.10876(6) 0.0177(5) Uani 1 1 d . . . . .
H46 H 0.2250 0.4138 0.1083 0.021 Uiso 1 1 calc R U . . .
C47 C -0.09299(19) 0.27717(15) 0.11051(7) 0.0277(6) Uani 1 1 d . . . . .
C48 C 0.1490(2) 0.42893(14) 0.16705(7) 0.0267(6) Uani 1 1 d . . . . .
C51 C 0.15576(17) 0.26038(12) -0.20586(6) 0.0174(5) Uani 1 1 d . . . . .
C52 C 0.15455(17) 0.26184(12) -0.17131(6) 0.0169(5) Uani 1 1 d . . . . .
C53 C 0.06914(17) 0.27774(12) -0.15687(6) 0.0170(5) Uani 1 1 d . . . . .
C54 C -0.00928(17) 0.28610(12) -0.17783(6) 0.0181(5) Uani 1 1 d . . . . .
H54 H -0.0665 0.2975 -0.1685 0.022 Uiso 1 1 calc R U . . .
C55 C -0.01069(17) 0.27900(12) -0.21208(6) 0.0185(5) Uani 1 1 d . . . . .
C56 C 0.07367(17) 0.26654(12) -0.22585(6) 0.0187(5) Uani 1 1 d . . . . .
H56 H 0.0760 0.2622 -0.2488 0.022 Uiso 1 1 calc R U . . .
C57 C 0.06424(18) 0.28308(13) -0.11983(6) 0.0211(5) Uani 1 1 d . . . . .
C58 C -0.10356(18) 0.28470(14) -0.23208(6) 0.0233(5) Uani 1 1 d . . . . .
C61 C 0.27879(17) 0.25139(12) -0.24654(6) 0.0184(5) Uani 1 1 d . . . . .
C62 C 0.36658(17) 0.21906(12) -0.24800(6) 0.0189(5) Uani 1 1 d . . . . .
C63 C 0.41135(17) 0.21574(13) -0.27816(6) 0.0208(5) Uani 1 1 d . . . . .
C64 C 0.36766(18) 0.24791(13) -0.30401(6) 0.0218(5) Uani 1 1 d . . . . .
H64 H 0.3958 0.2457 -0.3244 0.026 Uiso 1 1 calc R U . . .
C65 C 0.28296(18) 0.28440(13) -0.30245(6) 0.0205(5) Uani 1 1 d . . . . .
C66 C 0.23889(17) 0.28547(12) -0.27369(6) 0.0193(5) Uani 1 1 d . . . . .
H66 H 0.1820 0.3089 -0.2720 0.023 Uiso 1 1 calc R U . . .
C67 C 0.50149(19) 0.17562(15) -0.28086(7) 0.0261(6) Uani 1 1 d . . . . .
C68 C 0.24559(19) 0.32136(13) -0.33279(6) 0.0230(5) Uani 1 1 d . . . . .
C71 C 0.49050(16) 0.15354(11) -0.15345(6) 0.0154(4) Uani 1 1 d . . . . .
C72 C 0.50108(17) 0.22246(12) -0.15479(6) 0.0178(5) Uani 1 1 d . . . . .
C73 C 0.59123(17) 0.24999(12) -0.14925(6) 0.0186(5) Uani 1 1 d . . . . .
C74 C 0.66566(17) 0.20704(12) -0.14365(6) 0.0196(5) Uani 1 1 d . . . . .
H74 H 0.7265 0.2250 -0.1397 0.023 Uiso 1 1 calc R U . . .
C75 C 0.65741(17) 0.13917(12) -0.14337(6) 0.0178(5) Uani 1 1 d . . . . .
C76 C 0.56836(16) 0.11262(12) -0.14849(6) 0.0162(4) Uani 1 1 d . . . . .
H76 H 0.5603 0.0668 -0.1486 0.019 Uiso 1 1 calc R U . . .
C77 C 0.60632(19) 0.32385(13) -0.15059(7) 0.0243(5) Uani 1 1 d . . . . .
C78 C 0.74276(17) 0.09389(13) -0.13886(7) 0.0234(5) Uani 1 1 d . . . . .
C81 C 0.35568(16) 0.07515(12) -0.15669(6) 0.0160(4) Uani 1 1 d . . . . .
C82 C 0.26293(16) 0.07459(12) -0.17140(6) 0.0168(4) Uani 1 1 d . . . . .
C83 C 0.20689(16) 0.01737(13) -0.17082(6) 0.0184(5) Uani 1 1 d . . . . .
C84 C 0.24664(18) -0.03520(13) -0.15449(6) 0.0205(5) Uani 1 1 d . . . . .
H84 H 0.2109 -0.0741 -0.1538 0.025 Uiso 1 1 calc R U . . .
C85 C 0.33800(17) -0.03509(12) -0.13848(6) 0.0183(5) Uani 1 1 d . . . . .
C86 C 0.39150(17) 0.02013(12) -0.13983(6) 0.0176(5) Uani 1 1 d . . . . .
H86 H 0.4525 0.0213 -0.1294 0.021 Uiso 1 1 calc R U . . .
C87 C 0.10949(17) 0.01569(14) -0.18852(6) 0.0225(5) Uani 1 1 d . . . . .
C88 C 0.37309(19) -0.09628(13) -0.12057(7) 0.0246(5) Uani 1 1 d . . . . .
C171 C -0.1031(2) 0.45697(14) -0.05120(8) 0.0303(6) Uani 1 1 d . . . . .
H17A H -0.1098 0.5043 -0.0527 0.045 Uiso 1 1 calc R U . . .
H17B H -0.1217 0.4374 -0.0723 0.045 Uiso 1 1 calc R U . . .
H17C H -0.0376 0.4460 -0.0453 0.045 Uiso 1 1 calc R U . . .
C172 C -0.1378(2) 0.46116(13) 0.00809(8) 0.0288(6) Uani 1 1 d . . . . .
H17D H -0.1782 0.4442 0.0246 0.043 Uiso 1 1 calc R U . . .
H17E H -0.1446 0.5085 0.0067 0.043 Uiso 1 1 calc R U . . .
H17F H -0.0723 0.4502 0.0141 0.043 Uiso 1 1 calc R U . . .
C173 C -0.26797(19) 0.45129(13) -0.03433(9) 0.0315(7) Uani 1 1 d . . . . .
H17G H -0.3096 0.4348 -0.0181 0.047 Uiso 1 1 calc R U . . .
H17H H -0.2872 0.4334 -0.0557 0.047 Uiso 1 1 calc R U . . .
H17I H -0.2718 0.4988 -0.0351 0.047 Uiso 1 1 calc R U . . .
C181 C -0.3017(2) 0.13457(14) -0.02004(9) 0.0367(7) Uani 1 1 d . . . . .
H18A H -0.3620 0.1116 -0.0208 0.055 Uiso 1 1 calc R U . . .
H18B H -0.2688 0.1274 0.0012 0.055 Uiso 1 1 calc R U . . .
H18C H -0.2634 0.1180 -0.0373 0.055 Uiso 1 1 calc R U . . .
C182 C -0.3801(2) 0.23143(16) 0.00197(8) 0.0356(7) Uani 1 1 d . . . . .
H18D H -0.4389 0.2066 0.0014 0.053 Uiso 1 1 calc R U . . .
H18E H -0.3942 0.2776 -0.0014 0.053 Uiso 1 1 calc R U . . .
H18F H -0.3465 0.2255 0.0231 0.053 Uiso 1 1 calc R U . . .
C183 C -0.3721(2) 0.21729(16) -0.05801(8) 0.0357(7) Uani 1 1 d . . . . .
H18G H -0.4308 0.1925 -0.0586 0.054 Uiso 1 1 calc R U . . .
H18H H -0.3333 0.2023 -0.0755 0.054 Uiso 1 1 calc R U . . .
H18I H -0.3862 0.2636 -0.0610 0.054 Uiso 1 1 calc R U . . .
C271 C 0.3504(2) 0.04462(14) 0.02531(7) 0.0286(6) Uani 1 1 d . . . . .
H27A H 0.3664 0.0365 0.0028 0.043 Uiso 1 1 calc R U . . .
H27B H 0.3054 0.0118 0.0319 0.043 Uiso 1 1 calc R U . . .
H27C H 0.4074 0.0423 0.0397 0.043 Uiso 1 1 calc R U . . .
C272 C 0.37909(17) 0.16285(14) 0.01794(7) 0.0234(5) Uani 1 1 d . . . . .
H27D H 0.3941 0.1557 -0.0047 0.035 Uiso 1 1 calc R U . . .
H27E H 0.4363 0.1585 0.0320 0.035 Uiso 1 1 calc R U . . .
H27F H 0.3532 0.2066 0.0202 0.035 Uiso 1 1 calc R U . . .
C273 C 0.28268(19) 0.12354(14) 0.06334(6) 0.0242(5) Uani 1 1 d . . . . .
H27G H 0.3400 0.1202 0.0775 0.036 Uiso 1 1 calc R U . . .
H27H H 0.2375 0.0906 0.0697 0.036 Uiso 1 1 calc R U . . .
H27I H 0.2553 0.1669 0.0655 0.036 Uiso 1 1 calc R U . . .
C281 C 0.1195(3) 0.01924(16) -0.08459(7) 0.0426(9) Uani 1 1 d . . . . .
H28A H 0.1869 0.0193 -0.0786 0.064 Uiso 1 1 calc R U . . .
H28B H 0.1023 0.0599 -0.0957 0.064 Uiso 1 1 calc R U . . .
H28C H 0.1045 -0.0175 -0.0991 0.064 Uiso 1 1 calc R U . . .
C282 C -0.0405(2) 0.01284(18) -0.06298(11) 0.0531(11) Uani 1 1 d . . . . .
H28D H -0.0557 -0.0243 -0.0772 0.080 Uiso 1 1 calc R U . . .
H28E H -0.0575 0.0533 -0.0744 0.080 Uiso 1 1 calc R U . . .
H28F H -0.0756 0.0095 -0.0433 0.080 Uiso 1 1 calc R U . . .
C283 C 0.0885(2) -0.05284(13) -0.03784(7) 0.0272(6) Uani 1 1 d . . . . .
H28G H 0.1559 -0.0545 -0.0319 0.041 Uiso 1 1 calc R U . . .
H28H H 0.0720 -0.0880 -0.0532 0.041 Uiso 1 1 calc R U . . .
H28I H 0.0531 -0.0580 -0.0183 0.041 Uiso 1 1 calc R U . . .
C371 C 0.47459(18) 0.40747(14) -0.04576(7) 0.0237(5) Uani 1 1 d . . . . .
H37A H 0.4806 0.4096 -0.0693 0.036 Uiso 1 1 calc R U . . .
H37B H 0.5225 0.3781 -0.0361 0.036 Uiso 1 1 calc R U . . .
H37C H 0.4832 0.4510 -0.0364 0.036 Uiso 1 1 calc R U . . .
C372 C 0.36488(19) 0.31330(13) -0.05348(7) 0.0241(5) Uani 1 1 d . . . . .
H37D H 0.3026 0.2963 -0.0491 0.036 Uiso 1 1 calc R U . . .
H37E H 0.4132 0.2844 -0.0437 0.036 Uiso 1 1 calc R U . . .
H37F H 0.3714 0.3156 -0.0770 0.036 Uiso 1 1 calc R U . . .
C373 C 0.30378(18) 0.42851(13) -0.05470(6) 0.0217(5) Uani 1 1 d . . . . .
H37G H 0.2405 0.4132 -0.0506 0.032 Uiso 1 1 calc R U . . .
H37H H 0.3115 0.4299 -0.0782 0.032 Uiso 1 1 calc R U . . .
H37I H 0.3129 0.4722 -0.0456 0.032 Uiso 1 1 calc R U . . .
C381 C 0.60828(18) 0.39699(15) 0.06193(8) 0.0299(6) Uani 1 1 d . . . . .
H38A H 0.6614 0.3975 0.0780 0.045 Uiso 1 1 calc R U . . .
H38B H 0.6011 0.4401 0.0520 0.045 Uiso 1 1 calc R U . . .
H38C H 0.6198 0.3648 0.0451 0.045 Uiso 1 1 calc R U . . .
C382 C 0.5036(2) 0.42941(15) 0.10560(7) 0.0315(6) Uani 1 1 d . . . . .
H38D H 0.5588 0.4300 0.1208 0.047 Uiso 1 1 calc R U . . .
H38E H 0.4480 0.4177 0.1173 0.047 Uiso 1 1 calc R U . . .
H38F H 0.4946 0.4725 0.0958 0.047 Uiso 1 1 calc R U . . .
C383 C 0.5322(2) 0.31125(14) 0.09390(7) 0.0289(6) Uani 1 1 d . . . . .
H38G H 0.5870 0.3118 0.1093 0.043 Uiso 1 1 calc R U . . .
H38H H 0.5421 0.2794 0.0767 0.043 Uiso 1 1 calc R U . . .
H38I H 0.4763 0.2993 0.1054 0.043 Uiso 1 1 calc R U . . .
C471 C -0.1344(3) 0.2792(2) 0.14419(9) 0.0497(10) Uani 1 1 d . . . . .
H47A H -0.1529 0.3239 0.1491 0.075 Uiso 1 1 calc R U . . .
H47B H -0.0872 0.2642 0.1607 0.075 Uiso 1 1 calc R U . . .
H47C H -0.1896 0.2509 0.1442 0.075 Uiso 1 1 calc R U . . .
C472 C -0.0643(2) 0.20679(15) 0.10366(9) 0.0384(7) Uani 1 1 d . . . . .
H47D H -0.0383 0.2043 0.0822 0.058 Uiso 1 1 calc R U . . .
H47E H -0.1194 0.1785 0.1042 0.058 Uiso 1 1 calc R U . . .
H47F H -0.0168 0.1926 0.1202 0.058 Uiso 1 1 calc R U . . .
C473 C -0.1691(2) 0.29988(18) 0.08508(8) 0.0370(7) Uani 1 1 d . . . . .
H47G H -0.1869 0.3448 0.0897 0.056 Uiso 1 1 calc R U . . .
H47H H -0.2243 0.2717 0.0860 0.056 Uiso 1 1 calc R U . . .
H47I H -0.1446 0.2976 0.0633 0.056 Uiso 1 1 calc R U . . .
C481 C 0.0775(3) 0.48154(19) 0.17382(9) 0.0528(10) Uani 1 1 d . . . . .
H48A H 0.0713 0.5113 0.1552 0.079 Uiso 1 1 calc R U . . .
H48B H 0.0986 0.5059 0.1933 0.079 Uiso 1 1 calc R U . . .
H48C H 0.0166 0.4614 0.1773 0.079 Uiso 1 1 calc R U . . .
C482 C 0.1592(3) 0.38214(17) 0.19604(7) 0.0392(8) Uani 1 1 d . . . . .
H48D H 0.2054 0.3485 0.1916 0.059 Uiso 1 1 calc R U . . .
H48E H 0.0984 0.3617 0.1994 0.059 Uiso 1 1 calc R U . . .
H48F H 0.1801 0.4063 0.2156 0.059 Uiso 1 1 calc R U . . .
C483 C 0.2454(3) 0.4609(2) 0.16355(8) 0.0471(9) Uani 1 1 d . . . . .
H48G H 0.2418 0.4911 0.1451 0.071 Uiso 1 1 calc R U . . .
H48H H 0.2922 0.4272 0.1598 0.071 Uiso 1 1 calc R U . . .
H48I H 0.2637 0.4847 0.1835 0.071 Uiso 1 1 calc R U . . .
C571 C 0.1364(2) 0.33298(17) -0.10636(8) 0.0342(7) Uani 1 1 d . . . . .
H57A H 0.1326 0.3363 -0.0827 0.051 Uiso 1 1 calc R U . . .
H57B H 0.1231 0.3755 -0.1163 0.051 Uiso 1 1 calc R U . . .
H57C H 0.1996 0.3190 -0.1114 0.051 Uiso 1 1 calc R U . . .
C572 C -0.0326(2) 0.30542(16) -0.10966(7) 0.0296(6) Uani 1 1 d . . . . .
H57D H -0.0322 0.3082 -0.0859 0.044 Uiso 1 1 calc R U . . .
H57E H -0.0804 0.2741 -0.1175 0.044 Uiso 1 1 calc R U . . .
H57F H -0.0470 0.3482 -0.1191 0.044 Uiso 1 1 calc R U . . .
C573 C 0.0845(2) 0.21609(15) -0.10449(7) 0.0307(6) Uani 1 1 d . . . . .
H57G H 0.0813 0.2192 -0.0808 0.046 Uiso 1 1 calc R U . . .
H57H H 0.1473 0.2017 -0.1098 0.046 Uiso 1 1 calc R U . . .
H57I H 0.0377 0.1847 -0.1130 0.046 Uiso 1 1 calc R U . . .
C581 C -0.1733(2) 0.23496(17) -0.21975(8) 0.0341(7) Uani 1 1 d . . . . .
H58A H -0.2331 0.2386 -0.2325 0.051 Uiso 1 1 calc R U . . .
H58B H -0.1835 0.2435 -0.1968 0.051 Uiso 1 1 calc R U . . .
H58C H -0.1480 0.1910 -0.2221 0.051 Uiso 1 1 calc R U . . .
C582 C -0.0922(2) 0.27215(17) -0.26831(7) 0.0328(7) Uani 1 1 d . . . . .
H58D H -0.1532 0.2764 -0.2802 0.049 Uiso 1 1 calc R U . . .
H58E H -0.0677 0.2282 -0.2713 0.049 Uiso 1 1 calc R U . . .
H58F H -0.0483 0.3039 -0.2767 0.049 Uiso 1 1 calc R U . . .
C583 C -0.1430(2) 0.35380(16) -0.22819(8) 0.0328(7) Uani 1 1 d . . . . .
H58G H -0.2027 0.3578 -0.2409 0.049 Uiso 1 1 calc R U . . .
H58H H -0.0982 0.3856 -0.2359 0.049 Uiso 1 1 calc R U . . .
H58I H -0.1531 0.3620 -0.2052 0.049 Uiso 1 1 calc R U . . .
C671 C 0.4789(2) 0.10441(16) -0.27360(9) 0.0403(8) Uani 1 1 d . . . . .
H67A H 0.4555 0.1010 -0.2517 0.060 Uiso 1 1 calc R U . . .
H67B H 0.5359 0.0781 -0.2748 0.060 Uiso 1 1 calc R U . . .
H67C H 0.4310 0.0885 -0.2896 0.060 Uiso 1 1 calc R U . . .
C672 C 0.5376(2) 0.1788(2) -0.31513(8) 0.0425(8) Uani 1 1 d . . . . .
H67D H 0.4887 0.1635 -0.3309 0.064 Uiso 1 1 calc R U . . .
H67E H 0.5933 0.1511 -0.3163 0.064 Uiso 1 1 calc R U . . .
H67F H 0.5541 0.2238 -0.3202 0.064 Uiso 1 1 calc R U . . .
C673 C 0.5797(2) 0.19981(18) -0.25679(8) 0.0365(7) Uani 1 1 d . . . . .
H67G H 0.5579 0.1982 -0.2346 0.055 Uiso 1 1 calc R U . . .
H67H H 0.5961 0.2447 -0.2621 0.055 Uiso 1 1 calc R U . . .
H67I H 0.6352 0.1720 -0.2582 0.055 Uiso 1 1 calc R U . . .
C681 C 0.1545(2) 0.35790(17) -0.32690(8) 0.0364(7) Uani 1 1 d . . . . .
H68A H 0.1330 0.3808 -0.3468 0.055 Uiso 1 1 calc R U . . .
H68B H 0.1658 0.3894 -0.3093 0.055 Uiso 1 1 calc R U . . .
H68C H 0.1063 0.3269 -0.3209 0.055 Uiso 1 1 calc R U . . .
C682 C 0.2265(2) 0.27368(15) -0.36107(7) 0.0334(7) Uani 1 1 d . . . . .
H68D H 0.2030 0.2977 -0.3804 0.050 Uiso 1 1 calc R U . . .
H68E H 0.1796 0.2417 -0.3551 0.050 Uiso 1 1 calc R U . . .
H68F H 0.2848 0.2513 -0.3658 0.050 Uiso 1 1 calc R U . . .
C683 C 0.3184(2) 0.37143(15) -0.34225(8) 0.0337(7) Uani 1 1 d . . . . .
H68G H 0.2949 0.3950 -0.3617 0.050 Uiso 1 1 calc R U . . .
H68H H 0.3771 0.3492 -0.3468 0.050 Uiso 1 1 calc R U . . .
H68I H 0.3301 0.4022 -0.3243 0.050 Uiso 1 1 calc R U . . .
C771 C 0.5452(2) 0.35784(14) -0.12590(8) 0.0319(6) Uani 1 1 d . . . . .
H77A H 0.4790 0.3473 -0.1309 0.048 Uiso 1 1 calc R U . . .
H77B H 0.5540 0.4050 -0.1272 0.048 Uiso 1 1 calc R U . . .
H77C H 0.5636 0.3429 -0.1039 0.048 Uiso 1 1 calc R U . . .
C772 C 0.7084(2) 0.34266(14) -0.14152(9) 0.0350(7) Uani 1 1 d . . . . .
H77D H 0.7152 0.3900 -0.1427 0.052 Uiso 1 1 calc R U . . .
H77E H 0.7499 0.3221 -0.1567 0.052 Uiso 1 1 calc R U . . .
H77F H 0.7255 0.3279 -0.1194 0.052 Uiso 1 1 calc R U . . .
C773 C 0.5813(2) 0.34765(14) -0.18536(7) 0.0322(6) Uani 1 1 d . . . . .
H77G H 0.5160 0.3363 -0.1915 0.048 Uiso 1 1 calc R U . . .
H77H H 0.6229 0.3269 -0.2004 0.048 Uiso 1 1 calc R U . . .
H77I H 0.5890 0.3949 -0.1863 0.048 Uiso 1 1 calc R U . . .
C781 C 0.7587(2) 0.05988(15) -0.17110(8) 0.0343(7) Uani 1 1 d . . . . .
H78A H 0.7704 0.0925 -0.1877 0.051 Uiso 1 1 calc R U . . .
H78B H 0.7029 0.0345 -0.1778 0.051 Uiso 1 1 calc R U . . .
H78C H 0.8130 0.0309 -0.1684 0.051 Uiso 1 1 calc R U . . .
C782 C 0.83241(19) 0.13151(15) -0.12837(9) 0.0337(7) Uani 1 1 d . . . . .
H78D H 0.8450 0.1643 -0.1448 0.050 Uiso 1 1 calc R U . . .
H78E H 0.8854 0.1013 -0.1261 0.050 Uiso 1 1 calc R U . . .
H78F H 0.8240 0.1529 -0.1075 0.050 Uiso 1 1 calc R U . . .
C783 C 0.7250(2) 0.04288(15) -0.11255(8) 0.0330(7) Uani 1 1 d . . . . .
H78G H 0.7796 0.0142 -0.1098 0.049 Uiso 1 1 calc R U . . .
H78H H 0.6694 0.0171 -0.1192 0.049 Uiso 1 1 calc R U . . .
H78I H 0.7146 0.0649 -0.0919 0.049 Uiso 1 1 calc R U . . .
C871 C 0.0630(2) -0.05092(16) -0.18524(8) 0.0354(7) Uani 1 1 d . . . . .
H87A H 0.0011 -0.0505 -0.1968 0.053 Uiso 1 1 calc R U . . .
H87B H 0.0558 -0.0605 -0.1622 0.053 Uiso 1 1 calc R U . . .
H87C H 0.1022 -0.0844 -0.1946 0.053 Uiso 1 1 calc R U . . .
C872 C 0.04483(19) 0.06756(17) -0.17455(7) 0.0317(6) Uani 1 1 d . . . . .
H87D H 0.0734 0.1106 -0.1765 0.047 Uiso 1 1 calc R U . . .
H87E H 0.0361 0.0582 -0.1516 0.047 Uiso 1 1 calc R U . . .
H87F H -0.0162 0.0669 -0.1867 0.047 Uiso 1 1 calc R U . . .
C873 C 0.1198(2) 0.02915(16) -0.22494(7) 0.0290(6) Uani 1 1 d . . . . .
H87G H 0.1489 0.0718 -0.2276 0.043 Uiso 1 1 calc R U . . .
H87H H 0.0577 0.0287 -0.2363 0.043 Uiso 1 1 calc R U . . .
H87I H 0.1593 -0.0045 -0.2341 0.043 Uiso 1 1 calc R U . . .
C881 C 0.3701(3) -0.15378(15) -0.14455(10) 0.0469(9) Uani 1 1 d . . . . .
H88A H 0.3923 -0.1932 -0.1332 0.070 Uiso 1 1 calc R U . . .
H88B H 0.4107 -0.1444 -0.1624 0.070 Uiso 1 1 calc R U . . .
H88C H 0.3056 -0.1603 -0.1533 0.070 Uiso 1 1 calc R U . . .
C882 C 0.3111(2) -0.11035(17) -0.09207(9) 0.0399(8) Uani 1 1 d . . . . .
H88D H 0.3339 -0.1495 -0.0806 0.060 Uiso 1 1 calc R U . . .
H88E H 0.2462 -0.1172 -0.1004 0.060 Uiso 1 1 calc R U . . .
H88F H 0.3136 -0.0734 -0.0771 0.060 Uiso 1 1 calc R U . . .
C883 C 0.47405(19) -0.08903(14) -0.10662(8) 0.0302(6) Uani 1 1 d . . . . .
H88G H 0.4934 -0.1291 -0.0952 0.045 Uiso 1 1 calc R U . . .
H88H H 0.4778 -0.0525 -0.0913 0.045 Uiso 1 1 calc R U . . .
H88I H 0.5157 -0.0809 -0.1243 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5222(3) 0.05045(18) 0.23971(9) 0.0429(8) Uani 1 1 d . . . . .
H1 H 0.5004 0.0346 0.2610 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.47155(7) 0.00100(5) 0.20859(2) 0.0531(2) Uani 1 1 d . . . . .
Cl2 Cl 0.48487(9) 0.13066(5) 0.23416(3) 0.0708(3) Uani 1 1 d . . . . .
Cl3 Cl 0.64432(7) 0.04391(7) 0.24052(4) 0.0735(3) Uani 1 1 d . . . . .
C2 C 0.1828(4) -0.0084(3) 0.27806(16) 0.0494(15) Uani 0.62 1 d . . P A 1
H2 H 0.2197 -0.0135 0.2993 0.059 Uiso 0.62 1 calc R U P A 1
Cl4 Cl 0.12141(17) -0.08042(10) 0.27133(7) 0.0880(7) Uani 0.62 1 d . . P A 1
Cl5 Cl 0.2644(5) 0.0065(5) 0.24829(7) 0.1009(10) Uani 0.62 1 d . . P A 1
Cl6 Cl 0.110(4) 0.062(3) 0.2818(17) 0.0835(4) Uani 0.62 1 d . . P A 1
C29 C 0.2320(8) 0.0374(6) 0.2940(3) 0.056(3) Uani 0.38 1 d . . P B 2
H29 H 0.2300 0.0036 0.3114 0.067 Uiso 0.38 1 calc R U P B 2
Cl49 Cl 0.3087(3) 0.1010(2) 0.30767(14) 0.0943(13) Uani 0.38 1 d . . P B 2
Cl59 Cl 0.2700(10) 0.0014(9) 0.25872(16) 0.1009(10) Uani 0.38 1 d . . P B 2
Cl69 Cl 0.110(6) 0.062(4) 0.282(3) 0.0835(4) Uani 0.38 1 d . . P B 2
C01 C 0.3758(5) 0.0573(3) 0.32403(16) 0.0480(15) Uani 0.62 1 d . . P C 1
C02 C 0.3106(5) 0.1044(3) 0.3363(2) 0.0621(19) Uani 0.62 1 d . . P C 1
H02A H 0.3394 0.1476 0.3365 0.093 Uiso 0.62 1 calc R U P C 1
H02B H 0.2953 0.0923 0.3584 0.093 Uiso 0.62 1 calc R U P C 1
H02C H 0.2531 0.1049 0.3221 0.093 Uiso 0.62 1 calc R U P C 1
N01 N 0.4274(5) 0.0207(3) 0.31522(19) 0.082(2) Uani 0.62 1 d . . P C 1
C3 C 0.8530(3) 0.47501(19) 0.12006(9) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.9149(3) 0.48619(18) 0.09391(8) 0.0439(8) Uani 1 1 d . . . . .
H4A H 0.9760 0.5013 0.1030 0.066 Uiso 1 1 calc R U . . .
H4B H 0.8875 0.5192 0.0791 0.066 Uiso 1 1 calc R U . . .
H4C H 0.9232 0.4456 0.0819 0.066 Uiso 1 1 calc R U . . .
N5 N 0.8055(3) 0.4662(2) 0.14085(10) 0.0692(11) Uani 1 1 d . . . . .
C5 C 0.6060(3) 0.89514(19) 0.07008(8) 0.0417(8) Uani 1 1 d . . . . .
C6 C 0.6789(3) 0.85052(18) 0.08171(9) 0.0440(8) Uani 1 1 d . . . . .
H6A H 0.7143 0.8357 0.0634 0.066 Uiso 1 1 calc R U . . .
H6B H 0.6503 0.8130 0.0920 0.066 Uiso 1 1 calc R U . . .
H6C H 0.7214 0.8727 0.0976 0.066 Uiso 1 1 calc R U . . .
N6 N 0.5489(3) 0.9297(2) 0.06082(9) 0.0703(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.9489(19) . ?
Ru1 N1 1.9543(19) . ?
Ru1 O2 1.9848(16) . ?
Ru1 O4 1.9979(17) . ?
Ru1 O1 2.0195(17) . ?
Ru1 O3 2.0210(16) . ?
Ru2 N3 1.947(2) . ?
Ru2 N4 1.955(2) . ?
Ru2 O8 1.9806(18) . ?
Ru2 O6 1.9892(18) . ?
Ru2 O7 2.0203(18) . ?
Ru2 O5 2.0316(17) . ?
O1 C12 1.335(3) . ?
O2 C22 1.323(3) . ?
O3 C32 1.335(3) . ?
O4 C42 1.325(3) . ?
O5 C52 1.330(3) . ?
O6 C62 1.317(3) . ?
O7 C72 1.335(3) . ?
O8 C82 1.319(3) . ?
N1 C21 1.374(3) . ?
N1 C11 1.388(3) . ?
N2 C41 1.374(3) . ?
N2 C31 1.390(3) . ?
N3 C61 1.374(3) . ?
N3 C51 1.390(3) . ?
N4 C81 1.371(3) . ?
N4 C71 1.400(3) . ?
C11 C16 1.409(3) . ?
C11 C12 1.423(3) . ?
C12 C13 1.420(3) . ?
C13 C14 1.383(3) . ?
C13 C17 1.534(3) . ?
C14 C15 1.418(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 C18 1.530(3) . ?
C16 H16 0.9500 . ?
C17 C173 1.538(4) . ?
C17 C172 1.539(4) . ?
C17 C171 1.539(4) . ?
C18 C181 1.525(4) . ?
C18 C183 1.534(4) . ?
C18 C182 1.536(4) . ?
C21 C26 1.412(3) . ?
C21 C22 1.420(3) . ?
C22 C23 1.425(3) . ?
C23 C24 1.380(3) . ?
C23 C27 1.535(3) . ?
C24 C25 1.425(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(3) . ?
C25 C28 1.536(3) . ?
C26 H26 0.9500 . ?
C27 C271 1.533(3) . ?
C27 C272 1.535(4) . ?
C27 C273 1.541(3) . ?
C28 C282 1.522(4) . ?
C28 C281 1.535(4) . ?
C28 C283 1.535(4) . ?
C31 C36 1.396(3) . ?
C31 C32 1.424(3) . ?
C32 C33 1.416(3) . ?
C33 C34 1.394(3) . ?
C33 C37 1.532(3) . ?
C34 C35 1.406(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 C38 1.535(3) . ?
C36 H36 0.9500 . ?
C37 C371 1.537(3) . ?
C37 C373 1.538(3) . ?
C37 C372 1.543(3) . ?
C38 C381 1.536(4) . ?
C38 C383 1.538(4) . ?
C38 C382 1.538(4) . ?
C41 C46 1.410(3) . ?
C41 C42 1.417(3) . ?
C42 C43 1.421(3) . ?
C43 C44 1.383(4) . ?
C43 C47 1.536(4) . ?
C44 C45 1.423(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(3) . ?
C45 C48 1.538(4) . ?
C46 H46 0.9500 . ?
C47 C472 1.535(5) . ?
C47 C471 1.538(4) . ?
C47 C473 1.540(4) . ?
C48 C481 1.524(4) . ?
C48 C482 1.535(4) . ?
C48 C483 1.539(5) . ?
C51 C56 1.401(3) . ?
C51 C52 1.425(3) . ?
C52 C53 1.423(3) . ?
C53 C54 1.387(3) . ?
C53 C57 1.535(3) . ?
C54 C55 1.417(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(3) . ?
C55 C58 1.527(3) . ?
C56 H56 0.9500 . ?
C57 C572 1.536(4) . ?
C57 C571 1.537(4) . ?
C57 C573 1.537(4) . ?
C58 C582 1.532(4) . ?
C58 C581 1.533(4) . ?
C58 C583 1.540(4) . ?
C61 C66 1.413(3) . ?
C61 C62 1.423(3) . ?
C62 C63 1.429(3) . ?
C63 C64 1.374(4) . ?
C63 C67 1.537(4) . ?
C64 C65 1.427(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.371(3) . ?
C65 C68 1.534(4) . ?
C66 H66 0.9500 . ?
C67 C672 1.530(4) . ?
C67 C671 1.533(4) . ?
C67 C673 1.536(4) . ?
C68 C683 1.529(4) . ?
C68 C681 1.533(4) . ?
C68 C682 1.536(4) . ?
C71 C76 1.400(3) . ?
C71 C72 1.427(3) . ?
C72 C73 1.413(3) . ?
C73 C74 1.391(4) . ?
C73 C77 1.536(3) . ?
C74 C75 1.401(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.389(3) . ?
C75 C78 1.537(3) . ?
C76 H76 0.9500 . ?
C77 C772 1.535(4) . ?
C77 C773 1.538(4) . ?
C77 C771 1.543(4) . ?
C78 C781 1.528(4) . ?
C78 C782 1.537(4) . ?
C78 C783 1.539(4) . ?
C81 C86 1.409(3) . ?
C81 C82 1.426(3) . ?
C82 C83 1.424(3) . ?
C83 C84 1.379(4) . ?
C83 C87 1.535(3) . ?
C84 C85 1.429(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.372(3) . ?
C85 C88 1.530(4) . ?
C86 H86 0.9500 . ?
C87 C871 1.532(4) . ?
C87 C873 1.540(4) . ?
C87 C872 1.542(4) . ?
C88 C883 1.529(4) . ?
C88 C882 1.535(4) . ?
C88 C881 1.540(4) . ?
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 . ?
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 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 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 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 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 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 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 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C571 H57A 0.9800 . ?
C571 H57B 0.9800 . ?
C571 H57C 0.9800 . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C671 H67A 0.9800 . ?
C671 H67B 0.9800 . ?
C671 H67C 0.9800 . ?
C672 H67D 0.9800 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C673 H67G 0.9800 . ?
C673 H67H 0.9800 . ?
C673 H67I 0.9800 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
C683 H68G 0.9800 . ?
C683 H68H 0.9800 . ?
C683 H68I 0.9800 . ?
C771 H77A 0.9800 . ?
C771 H77B 0.9800 . ?
C771 H77C 0.9800 . ?
C772 H77D 0.9800 . ?
C772 H77E 0.9800 . ?
C772 H77F 0.9800 . ?
C773 H77G 0.9800 . ?
C773 H77H 0.9800 . ?
C773 H77I 0.9800 . ?
C781 H78A 0.9800 . ?
C781 H78B 0.9800 . ?
C781 H78C 0.9800 . ?
C782 H78D 0.9800 . ?
C782 H78E 0.9800 . ?
C782 H78F 0.9800 . ?
C783 H78G 0.9800 . ?
C783 H78H 0.9800 . ?
C783 H78I 0.9800 . ?
C871 H87A 0.9800 . ?
C871 H87B 0.9800 . ?
C871 H87C 0.9800 . ?
C872 H87D 0.9800 . ?
C872 H87E 0.9800 . ?
C872 H87F 0.9800 . ?
C873 H87G 0.9800 . ?
C873 H87H 0.9800 . ?
C873 H87I 0.9800 . ?
C881 H88A 0.9800 . ?
C881 H88B 0.9800 . ?
C881 H88C 0.9800 . ?
C882 H88D 0.9800 . ?
C882 H88E 0.9800 . ?
C882 H88F 0.9800 . ?
C883 H88G 0.9800 . ?
C883 H88H 0.9800 . ?
C883 H88I 0.9800 . ?
C1 Cl2 1.745(4) . ?
C1 Cl3 1.747(4) . ?
C1 Cl1 1.761(4) . ?
C1 H1 1.0000 . ?
C2 Cl5 1.762(8) . ?
C2 Cl4 1.735(7) . ?
C2 Cl6 1.80(6) . ?
C2 H2 1.0000 . ?
C29 Cl49 1.779(13) . ?
C29 Cl69 1.85(9) . ?
C29 Cl59 1.743(15) . ?
C29 H29 1.0000 . ?
C01 N01 1.126(8) . ?
C01 C02 1.452(9) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C3 N5 1.135(5) . ?
C3 C4 1.448(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N6 1.132(5) . ?
C5 C6 1.450(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
N2 Ru1 N1 162.12(8) . . ?
N2 Ru1 O2 90.00(7) . . ?
N1 Ru1 O2 79.63(7) . . ?
N2 Ru1 O4 79.47(7) . . ?
N1 Ru1 O4 89.47(7) . . ?
O2 Ru1 O4 106.46(7) . . ?
N2 Ru1 O1 114.01(7) . . ?
N1 Ru1 O1 79.81(7) . . ?
O2 Ru1 O1 153.03(7) . . ?
O4 Ru1 O1 90.61(7) . . ?
N2 Ru1 O3 80.11(7) . . ?
N1 Ru1 O3 113.82(7) . . ?
O2 Ru1 O3 88.59(7) . . ?
O4 Ru1 O3 154.53(7) . . ?
O1 Ru1 O3 83.94(7) . . ?
N3 Ru2 N4 161.98(9) . . ?
N3 Ru2 O8 88.97(8) . . ?
N4 Ru2 O8 79.82(8) . . ?
N3 Ru2 O6 79.72(8) . . ?
N4 Ru2 O6 89.93(8) . . ?
O8 Ru2 O6 106.53(8) . . ?
N3 Ru2 O7 114.11(8) . . ?
N4 Ru2 O7 80.19(8) . . ?
O8 Ru2 O7 154.29(7) . . ?
O6 Ru2 O7 89.44(7) . . ?
N3 Ru2 O5 80.09(8) . . ?
N4 Ru2 O5 113.28(8) . . ?
O8 Ru2 O5 88.16(7) . . ?
O6 Ru2 O5 154.71(7) . . ?
O7 Ru2 O5 85.04(7) . . ?
C12 O1 Ru1 108.75(14) . . ?
C22 O2 Ru1 114.70(14) . . ?
C32 O3 Ru1 109.05(14) . . ?
C42 O4 Ru1 114.41(14) . . ?
C52 O5 Ru2 108.87(15) . . ?
C62 O6 Ru2 114.72(15) . . ?
C72 O7 Ru2 109.53(15) . . ?
C82 O8 Ru2 114.89(15) . . ?
C21 N1 C11 130.1(2) . . ?
C21 N1 Ru1 117.31(15) . . ?
C11 N1 Ru1 111.85(14) . . ?
C41 N2 C31 129.1(2) . . ?
C41 N2 Ru1 117.60(15) . . ?
C31 N2 Ru1 112.37(15) . . ?
C61 N3 C51 129.3(2) . . ?
C61 N3 Ru2 117.19(16) . . ?
C51 N3 Ru2 112.42(16) . . ?
C81 N4 C71 129.8(2) . . ?
C81 N4 Ru2 116.99(16) . . ?
C71 N4 Ru2 112.45(15) . . ?
N1 C11 C16 126.4(2) . . ?
N1 C11 C12 111.5(2) . . ?
C16 C11 C12 121.6(2) . . ?
O1 C12 C13 123.2(2) . . ?
O1 C12 C11 117.5(2) . . ?
C13 C12 C11 119.3(2) . . ?
C14 C13 C12 116.4(2) . . ?
C14 C13 C17 122.8(2) . . ?
C12 C13 C17 120.8(2) . . ?
C13 C14 C15 124.9(2) . . ?
C13 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 C18 122.9(2) . . ?
C14 C15 C18 118.9(2) . . ?
C15 C16 C11 119.1(2) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C13 C17 C173 111.8(2) . . ?
C13 C17 C172 109.4(2) . . ?
C173 C17 C172 108.0(2) . . ?
C13 C17 C171 109.6(2) . . ?
C173 C17 C171 108.1(2) . . ?
C172 C17 C171 109.8(2) . . ?
C181 C18 C15 112.4(2) . . ?
C181 C18 C183 108.7(2) . . ?
C15 C18 C183 109.5(2) . . ?
C181 C18 C182 108.3(2) . . ?
C15 C18 C182 109.0(2) . . ?
C183 C18 C182 108.8(2) . . ?
N1 C21 C26 127.8(2) . . ?
N1 C21 C22 110.9(2) . . ?
C26 C21 C22 121.1(2) . . ?
O2 C22 C21 117.4(2) . . ?
O2 C22 C23 122.4(2) . . ?
C21 C22 C23 120.2(2) . . ?
C24 C23 C22 116.0(2) . . ?
C24 C23 C27 123.3(2) . . ?
C22 C23 C27 120.6(2) . . ?
C23 C24 C25 124.7(2) . . ?
C23 C24 H24 117.6 . . ?
C25 C24 H24 117.6 . . ?
C26 C25 C24 118.5(2) . . ?
C26 C25 C28 122.1(2) . . ?
C24 C25 C28 119.4(2) . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C271 C27 C23 111.5(2) . . ?
C271 C27 C272 108.4(2) . . ?
C23 C27 C272 111.0(2) . . ?
C271 C27 C273 108.1(2) . . ?
C23 C27 C273 108.2(2) . . ?
C272 C27 C273 109.7(2) . . ?
C282 C28 C281 109.6(3) . . ?
C282 C28 C283 107.5(3) . . ?
C281 C28 C283 108.3(2) . . ?
C282 C28 C25 111.8(2) . . ?
C281 C28 C25 107.6(2) . . ?
C283 C28 C25 111.9(2) . . ?
N2 C31 C36 126.7(2) . . ?
N2 C31 C32 111.2(2) . . ?
C36 C31 C32 121.9(2) . . ?
O3 C32 C33 123.3(2) . . ?
O3 C32 C31 117.9(2) . . ?
C33 C32 C31 118.8(2) . . ?
C34 C33 C32 116.6(2) . . ?
C34 C33 C37 122.3(2) . . ?
C32 C33 C37 121.0(2) . . ?
C33 C34 C35 125.0(2) . . ?
C33 C34 H34 117.5 . . ?
C35 C34 H34 117.5 . . ?
C36 C35 C34 117.6(2) . . ?
C36 C35 C38 119.5(2) . . ?
C34 C35 C38 122.9(2) . . ?
C35 C36 C31 119.7(2) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C33 C37 C371 111.5(2) . . ?
C33 C37 C373 110.4(2) . . ?
C371 C37 C373 107.8(2) . . ?
C33 C37 C372 108.5(2) . . ?
C371 C37 C372 108.6(2) . . ?
C373 C37 C372 110.1(2) . . ?
C35 C38 C381 112.0(2) . . ?
C35 C38 C383 109.0(2) . . ?
C381 C38 C383 107.9(2) . . ?
C35 C38 C382 110.0(2) . . ?
C381 C38 C382 108.2(2) . . ?
C383 C38 C382 109.7(2) . . ?
N2 C41 C46 127.5(2) . . ?
N2 C41 C42 111.1(2) . . ?
C46 C41 C42 121.4(2) . . ?
O4 C42 C41 117.3(2) . . ?
O4 C42 C43 122.9(2) . . ?
C41 C42 C43 119.8(2) . . ?
C44 C43 C42 116.3(2) . . ?
C44 C43 C47 123.4(2) . . ?
C42 C43 C47 120.2(2) . . ?
C43 C44 C45 124.7(2) . . ?
C43 C44 H44 117.7 . . ?
C45 C44 H44 117.7 . . ?
C46 C45 C44 118.2(2) . . ?
C46 C45 C48 122.4(2) . . ?
C44 C45 C48 119.4(2) . . ?
C45 C46 C41 119.4(2) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C472 C47 C43 108.0(2) . . ?
C472 C47 C471 108.1(3) . . ?
C43 C47 C471 111.4(2) . . ?
C472 C47 C473 110.3(3) . . ?
C43 C47 C473 110.7(2) . . ?
C471 C47 C473 108.3(3) . . ?
C481 C48 C482 109.8(3) . . ?
C481 C48 C45 109.7(2) . . ?
C482 C48 C45 109.7(2) . . ?
C481 C48 C483 109.0(3) . . ?
C482 C48 C483 107.1(3) . . ?
C45 C48 C483 111.6(2) . . ?
N3 C51 C56 126.4(2) . . ?
N3 C51 C52 111.4(2) . . ?
C56 C51 C52 122.0(2) . . ?
O5 C52 C53 123.2(2) . . ?
O5 C52 C51 118.1(2) . . ?
C53 C52 C51 118.6(2) . . ?
C54 C53 C52 116.7(2) . . ?
C54 C53 C57 122.1(2) . . ?
C52 C53 C57 121.2(2) . . ?
C53 C54 C55 125.1(2) . . ?
C53 C54 H54 117.5 . . ?
C55 C54 H54 117.5 . . ?
C56 C55 C54 117.5(2) . . ?
C56 C55 C58 122.9(2) . . ?
C54 C55 C58 119.6(2) . . ?
C55 C56 C51 119.7(2) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C53 C57 C572 112.5(2) . . ?
C53 C57 C571 110.0(2) . . ?
C572 C57 C571 107.3(2) . . ?
C53 C57 C573 109.1(2) . . ?
C572 C57 C573 107.9(2) . . ?
C571 C57 C573 110.1(2) . . ?
C55 C58 C582 112.2(2) . . ?
C55 C58 C581 109.3(2) . . ?
C582 C58 C581 108.4(2) . . ?
C55 C58 C583 109.0(2) . . ?
C582 C58 C583 108.4(2) . . ?
C581 C58 C583 109.5(2) . . ?
N3 C61 C66 127.6(2) . . ?
N3 C61 C62 111.2(2) . . ?
C66 C61 C62 121.1(2) . . ?
O6 C62 C61 117.2(2) . . ?
O6 C62 C63 123.1(2) . . ?
C61 C62 C63 119.7(2) . . ?
C64 C63 C62 116.4(2) . . ?
C64 C63 C67 123.3(2) . . ?
C62 C63 C67 120.2(2) . . ?
C63 C64 C65 124.6(2) . . ?
C63 C64 H64 117.7 . . ?
C65 C64 H64 117.7 . . ?
C66 C65 C64 118.4(2) . . ?
C66 C65 C68 122.7(2) . . ?
C64 C65 C68 118.8(2) . . ?
C65 C66 C61 119.4(2) . . ?
C65 C66 H66 120.3 . . ?
C61 C66 H66 120.3 . . ?
C672 C67 C671 107.8(3) . . ?
C672 C67 C673 108.2(3) . . ?
C671 C67 C673 109.7(3) . . ?
C672 C67 C63 111.7(2) . . ?
C671 C67 C63 108.3(2) . . ?
C673 C67 C63 111.2(2) . . ?
C683 C68 C681 107.7(3) . . ?
C683 C68 C65 109.3(2) . . ?
C681 C68 C65 112.0(2) . . ?
C683 C68 C682 109.4(2) . . ?
C681 C68 C682 108.4(3) . . ?
C65 C68 C682 109.9(2) . . ?
N4 C71 C76 127.0(2) . . ?
N4 C71 C72 111.6(2) . . ?
C76 C71 C72 121.2(2) . . ?
O7 C72 C73 123.3(2) . . ?
O7 C72 C71 117.4(2) . . ?
C73 C72 C71 119.3(2) . . ?
C74 C73 C72 116.9(2) . . ?
C74 C73 C77 121.8(2) . . ?
C72 C73 C77 121.3(2) . . ?
C73 C74 C75 124.8(2) . . ?
C73 C74 H74 117.6 . . ?
C75 C74 H74 117.6 . . ?
C76 C75 C74 117.9(2) . . ?
C76 C75 C78 119.5(2) . . ?
C74 C75 C78 122.6(2) . . ?
C75 C76 C71 119.9(2) . . ?
C75 C76 H76 120.1 . . ?
C71 C76 H76 120.1 . . ?
C772 C77 C73 111.9(2) . . ?
C772 C77 C773 108.5(2) . . ?
C73 C77 C773 108.8(2) . . ?
C772 C77 C771 106.8(2) . . ?
C73 C77 C771 109.8(2) . . ?
C773 C77 C771 111.0(2) . . ?
C781 C78 C75 109.0(2) . . ?
C781 C78 C782 108.3(2) . . ?
C75 C78 C782 111.8(2) . . ?
C781 C78 C783 109.7(2) . . ?
C75 C78 C783 109.8(2) . . ?
C782 C78 C783 108.2(2) . . ?
N4 C81 C86 128.2(2) . . ?
N4 C81 C82 111.2(2) . . ?
C86 C81 C82 120.4(2) . . ?
O8 C82 C83 122.3(2) . . ?
O8 C82 C81 117.1(2) . . ?
C83 C82 C81 120.6(2) . . ?
C84 C83 C82 116.1(2) . . ?
C84 C83 C87 123.5(2) . . ?
C82 C83 C87 120.4(2) . . ?
C83 C84 C85 124.4(2) . . ?
C83 C84 H84 117.8 . . ?
C85 C84 H84 117.8 . . ?
C86 C85 C84 118.6(2) . . ?
C86 C85 C88 122.2(2) . . ?
C84 C85 C88 119.2(2) . . ?
C85 C86 C81 119.8(2) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C871 C87 C83 111.4(2) . . ?
C871 C87 C873 108.1(2) . . ?
C83 C87 C873 109.1(2) . . ?
C871 C87 C872 108.4(2) . . ?
C83 C87 C872 110.6(2) . . ?
C873 C87 C872 109.2(2) . . ?
C85 C88 C883 112.2(2) . . ?
C85 C88 C882 109.7(2) . . ?
C883 C88 C882 107.5(2) . . ?
C85 C88 C881 109.0(2) . . ?
C883 C88 C881 108.0(3) . . ?
C882 C88 C881 110.4(3) . . ?
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 . . ?
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 . . ?
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 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 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 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 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 . . ?
C47 C473 H47G 109.5 . . ?
C47 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C47 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 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 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C57 C571 H57A 109.5 . . ?
C57 C571 H57B 109.5 . . ?
H57A C571 H57B 109.5 . . ?
C57 C571 H57C 109.5 . . ?
H57A C571 H57C 109.5 . . ?
H57B C571 H57C 109.5 . . ?
C57 C572 H57D 109.5 . . ?
C57 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
C57 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
C57 C573 H57G 109.5 . . ?
C57 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
C57 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C67 C671 H67A 109.5 . . ?
C67 C671 H67B 109.5 . . ?
H67A C671 H67B 109.5 . . ?
C67 C671 H67C 109.5 . . ?
H67A C671 H67C 109.5 . . ?
H67B C671 H67C 109.5 . . ?
C67 C672 H67D 109.5 . . ?
C67 C672 H67E 109.5 . . ?
H67D C672 H67E 109.5 . . ?
C67 C672 H67F 109.5 . . ?
H67D C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C67 C673 H67G 109.5 . . ?
C67 C673 H67H 109.5 . . ?
H67G C673 H67H 109.5 . . ?
C67 C673 H67I 109.5 . . ?
H67G C673 H67I 109.5 . . ?
H67H C673 H67I 109.5 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C68 C683 H68G 109.5 . . ?
C68 C683 H68H 109.5 . . ?
H68G C683 H68H 109.5 . . ?
C68 C683 H68I 109.5 . . ?
H68G C683 H68I 109.5 . . ?
H68H C683 H68I 109.5 . . ?
C77 C771 H77A 109.5 . . ?
C77 C771 H77B 109.5 . . ?
H77A C771 H77B 109.5 . . ?
C77 C771 H77C 109.5 . . ?
H77A C771 H77C 109.5 . . ?
H77B C771 H77C 109.5 . . ?
C77 C772 H77D 109.5 . . ?
C77 C772 H77E 109.5 . . ?
H77D C772 H77E 109.5 . . ?
C77 C772 H77F 109.5 . . ?
H77D C772 H77F 109.5 . . ?
H77E C772 H77F 109.5 . . ?
C77 C773 H77G 109.5 . . ?
C77 C773 H77H 109.5 . . ?
H77G C773 H77H 109.5 . . ?
C77 C773 H77I 109.5 . . ?
H77G C773 H77I 109.5 . . ?
H77H C773 H77I 109.5 . . ?
C78 C781 H78A 109.5 . . ?
C78 C781 H78B 109.5 . . ?
H78A C781 H78B 109.5 . . ?
C78 C781 H78C 109.5 . . ?
H78A C781 H78C 109.5 . . ?
H78B C781 H78C 109.5 . . ?
C78 C782 H78D 109.5 . . ?
C78 C782 H78E 109.5 . . ?
H78D C782 H78E 109.5 . . ?
C78 C782 H78F 109.5 . . ?
H78D C782 H78F 109.5 . . ?
H78E C782 H78F 109.5 . . ?
C78 C783 H78G 109.5 . . ?
C78 C783 H78H 109.5 . . ?
H78G C783 H78H 109.5 . . ?
C78 C783 H78I 109.5 . . ?
H78G C783 H78I 109.5 . . ?
H78H C783 H78I 109.5 . . ?
C87 C871 H87A 109.5 . . ?
C87 C871 H87B 109.5 . . ?
H87A C871 H87B 109.5 . . ?
C87 C871 H87C 109.5 . . ?
H87A C871 H87C 109.5 . . ?
H87B C871 H87C 109.5 . . ?
C87 C872 H87D 109.5 . . ?
C87 C872 H87E 109.5 . . ?
H87D C872 H87E 109.5 . . ?
C87 C872 H87F 109.5 . . ?
H87D C872 H87F 109.5 . . ?
H87E C872 H87F 109.5 . . ?
C87 C873 H87G 109.5 . . ?
C87 C873 H87H 109.5 . . ?
H87G C873 H87H 109.5 . . ?
C87 C873 H87I 109.5 . . ?
H87G C873 H87I 109.5 . . ?
H87H C873 H87I 109.5 . . ?
C88 C881 H88A 109.5 . . ?
C88 C881 H88B 109.5 . . ?
H88A C881 H88B 109.5 . . ?
C88 C881 H88C 109.5 . . ?
H88A C881 H88C 109.5 . . ?
H88B C881 H88C 109.5 . . ?
C88 C882 H88D 109.5 . . ?
C88 C882 H88E 109.5 . . ?
H88D C882 H88E 109.5 . . ?
C88 C882 H88F 109.5 . . ?
H88D C882 H88F 109.5 . . ?
H88E C882 H88F 109.5 . . ?
C88 C883 H88G 109.5 . . ?
C88 C883 H88H 109.5 . . ?
H88G C883 H88H 109.5 . . ?
C88 C883 H88I 109.5 . . ?
H88G C883 H88I 109.5 . . ?
H88H C883 H88I 109.5 . . ?
Cl2 C1 Cl3 111.9(2) . . ?
Cl2 C1 Cl1 109.9(2) . . ?
Cl3 C1 Cl1 109.8(2) . . ?
Cl2 C1 H1 108.4 . . ?
Cl3 C1 H1 108.4 . . ?
Cl1 C1 H1 108.4 . . ?
Cl5 C2 Cl4 112.6(5) . . ?
Cl5 C2 Cl6 109(2) . . ?
Cl4 C2 Cl6 114.6(18) . . ?
Cl5 C2 H2 106.8 . . ?
Cl4 C2 H2 106.8 . . ?
Cl6 C2 H2 106.8 . . ?
Cl49 C29 Cl69 116(3) . . ?
Cl49 C29 Cl59 111.2(8) . . ?
Cl69 C29 Cl59 103(4) . . ?
Cl49 C29 H29 109.0 . . ?
Cl69 C29 H29 109.0 . . ?
Cl59 C29 H29 109.0 . . ?
N01 C01 C02 178.4(9) . . ?
C01 C02 H02A 109.5 . . ?
C01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
N5 C3 C4 179.1(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C5 C6 179.6(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -1.668
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1001303'
