# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

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#                                CCDC 
# 
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# 
#  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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data_mun023am
_database_code_depnum_ccdc_archive 'CCDC 260572'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[(4S),(5R)]-1,3-Dis-tert.butyl-2,2-dioxo-4-methyl-5-(oxazolidinon-3-
yl-carbonyl)osma(VI)imidazolidine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H27 N3 O5 Os'
_chemical_formula_sum            'C15 H27 N3 O5 Os'
_chemical_formula_weight         519.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1) #(No.4)

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

_cell_length_a                   10.8391(2)
_cell_length_b                   14.8658(2)
_cell_length_c                   11.5981(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.432(1)
_cell_angle_gamma                90.00
_cell_volume                     1843.56(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4224
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    6.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38470
_exptl_absorpt_correction_T_max  0.49503
_exptl_absorpt_process_details   'MULABS (Platon, cf. Blessing, 1995)'

_exptl_special_details           
;
dx = 40 mm, 30 sec./deg., 2 deg., 2 sets, 220 frames, mos.= 0.420(1) deg.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19723
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8200
_reflns_number_gt                7800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(5)
_refine_ls_number_reflns         8200
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0421
_refine_ls_wR_factor_gt          0.0416
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2986(3) 0.4144(3) 0.4645(2) 0.0150(7) Uani 1 1 d . . .
C11 C 0.3550(3) 0.3250(3) 0.4464(4) 0.0178(9) Uani 1 1 d . . .
C12 C 0.4638(4) 0.3370(3) 0.3798(4) 0.0246(11) Uani 1 1 d . . .
H12A H 0.5283 0.3745 0.4257 0.037 Uiso 1 1 calc R . .
H12B H 0.4340 0.3662 0.3046 0.037 Uiso 1 1 calc R . .
H12C H 0.4992 0.2780 0.3661 0.037 Uiso 1 1 calc R . .
C13 C 0.3998(4) 0.2798(3) 0.5639(4) 0.0284(11) Uani 1 1 d . . .
H13A H 0.3292 0.2726 0.6061 0.043 Uiso 1 1 calc R . .
H13B H 0.4643 0.3171 0.6102 0.043 Uiso 1 1 calc R . .
H13C H 0.4349 0.2205 0.5509 0.043 Uiso 1 1 calc R . .
C14 C 0.2541(4) 0.2665(3) 0.3715(4) 0.0309(12) Uani 1 1 d . . .
H14A H 0.1832 0.2582 0.4131 0.046 Uiso 1 1 calc R . .
H14B H 0.2897 0.2077 0.3574 0.046 Uiso 1 1 calc R . .
H14C H 0.2255 0.2965 0.2967 0.046 Uiso 1 1 calc R . .
Os2 Os 0.320939(13) 0.519612(9) 0.379362(12) 0.01524(5) Uani 1 1 d . . .
O1 O 0.2677(2) 0.5104(3) 0.2310(2) 0.0264(7) Uani 1 1 d . . .
O2 O 0.4646(3) 0.5674(2) 0.4291(2) 0.0215(7) Uani 1 1 d . . .
N3 N 0.1896(3) 0.5610(2) 0.4538(3) 0.0134(7) Uani 1 1 d . . .
C31 C 0.1524(4) 0.6582(3) 0.4628(4) 0.0189(10) Uani 1 1 d . . .
C32 C 0.2224(4) 0.7155(3) 0.3861(4) 0.0320(12) Uani 1 1 d . . .
H32A H 0.3126 0.7075 0.4104 0.048 Uiso 1 1 calc R . .
H32B H 0.2007 0.7790 0.3942 0.048 Uiso 1 1 calc R . .
H32C H 0.1988 0.6971 0.3044 0.048 Uiso 1 1 calc R . .
C33 C 0.1885(4) 0.6858(3) 0.5915(4) 0.0311(11) Uani 1 1 d . . .
H33A H 0.1434 0.6481 0.6400 0.047 Uiso 1 1 calc R . .
H33B H 0.1665 0.7491 0.6005 0.047 Uiso 1 1 calc R . .
H33C H 0.2788 0.6779 0.6160 0.047 Uiso 1 1 calc R . .
C34 C 0.0118(4) 0.6698(3) 0.4246(4) 0.0262(10) Uani 1 1 d . . .
H34A H -0.0330 0.6330 0.4743 0.039 Uiso 1 1 calc R . .
H34B H -0.0113 0.6508 0.3430 0.039 Uiso 1 1 calc R . .
H34C H -0.0105 0.7332 0.4319 0.039 Uiso 1 1 calc R . .
C4 C 0.1196(3) 0.4925(2) 0.5093(3) 0.0130(8) Uani 1 1 d . . .
H4 H 0.0842 0.5196 0.5758 0.016 Uiso 1 1 calc R . .
C41 C 0.0154(3) 0.4490(3) 0.4217(3) 0.0217(10) Uani 1 1 d . . .
H41A H -0.0478 0.4944 0.3929 0.032 Uiso 1 1 calc R . .
H41B H -0.0235 0.4005 0.4603 0.032 Uiso 1 1 calc R . .
H41C H 0.0509 0.4244 0.3559 0.032 Uiso 1 1 calc R . .
C5 C 0.2173(3) 0.4213(3) 0.5542(3) 0.0125(7) Uani 1 1 d . . .
H5 H 0.1763 0.3622 0.5644 0.015 Uiso 1 1 calc R . .
C51 C 0.2927(3) 0.4536(3) 0.6713(3) 0.0135(8) Uani 1 1 d . . .
O51 O 0.3855(2) 0.49898(18) 0.6762(2) 0.0210(7) Uani 1 1 d . . .
N52 N 0.2484(3) 0.4320(2) 0.7731(2) 0.0130(7) Uani 1 1 d . . .
C53 C 0.1357(4) 0.3937(3) 0.7875(3) 0.0137(9) Uani 1 1 d . . .
O53 O 0.0512(3) 0.36803(19) 0.7120(2) 0.0186(6) Uani 1 1 d . . .
O54 O 0.1290(2) 0.3873(2) 0.9014(2) 0.0191(7) Uani 1 1 d . . .
C55 C 0.2467(3) 0.4168(4) 0.9716(3) 0.0266(10) Uani 1 1 d . . .
H55A H 0.2929 0.3650 1.0112 0.032 Uiso 1 1 calc R . .
H55B H 0.2308 0.4609 1.0315 0.032 Uiso 1 1 calc R . .
C56 C 0.3205(3) 0.4601(4) 0.8851(3) 0.0174(11) Uani 1 1 d . . .
H56A H 0.3224 0.5265 0.8929 0.021 Uiso 1 1 calc R . .
H56B H 0.4073 0.4370 0.8953 0.021 Uiso 1 1 calc R . .
N1' N 0.2126(3) -0.1217(2) -0.0408(3) 0.0133(7) Uani 1 1 d . . .
C11' C 0.1591(4) -0.2148(3) -0.0462(4) 0.0163(9) Uani 1 1 d . . .
C12' C 0.2417(4) -0.2776(3) -0.1066(4) 0.0275(11) Uani 1 1 d . . .
H12D H 0.2438 -0.2559 -0.1860 0.041 Uiso 1 1 calc R . .
H12E H 0.2072 -0.3386 -0.1100 0.041 Uiso 1 1 calc R . .
H12F H 0.3268 -0.2782 -0.0621 0.041 Uiso 1 1 calc R . .
C13' C 0.1577(4) -0.2509(3) 0.0768(4) 0.0258(11) Uani 1 1 d . . .
H13D H 0.1061 -0.2118 0.1174 0.039 Uiso 1 1 calc R . .
H13E H 0.2433 -0.2523 0.1201 0.039 Uiso 1 1 calc R . .
H13F H 0.1230 -0.3119 0.0718 0.039 Uiso 1 1 calc R . .
C14' C 0.0264(4) -0.2115(3) -0.1172(4) 0.0283(11) Uani 1 1 d . . .
H14D H -0.0255 -0.1708 -0.0791 0.042 Uiso 1 1 calc R . .
H14E H -0.0101 -0.2720 -0.1216 0.042 Uiso 1 1 calc R . .
H14F H 0.0303 -0.1898 -0.1963 0.042 Uiso 1 1 calc R . .
Os2' Os 0.326795(12) -0.079019(9) -0.135301(12) 0.01503(5) Uani 1 1 d . . .
O1' O 0.2693(2) -0.0800(3) -0.2821(2) 0.0263(7) Uani 1 1 d . . .
O2' O 0.4758(2) -0.1194(2) -0.0858(2) 0.0221(7) Uani 1 1 d . . .
N3' N 0.2881(3) 0.0325(3) -0.0700(3) 0.0160(7) Uani 1 1 d . . .
C31' C 0.3584(4) 0.1188(3) -0.0769(4) 0.0220(10) Uani 1 1 d . . .
C32' C 0.4688(4) 0.1029(3) -0.1404(4) 0.0306(12) Uani 1 1 d . . .
H32D H 0.5247 0.0578 -0.0980 0.046 Uiso 1 1 calc R . .
H32E H 0.5146 0.1594 -0.1443 0.046 Uiso 1 1 calc R . .
H32F H 0.4382 0.0813 -0.2198 0.046 Uiso 1 1 calc R . .
C33' C 0.4063(4) 0.1512(3) 0.0487(4) 0.0296(12) Uani 1 1 d . . .
H33D H 0.4613 0.1053 0.0905 0.044 Uiso 1 1 calc R . .
H33E H 0.3351 0.1614 0.0894 0.044 Uiso 1 1 calc R . .
H33F H 0.4530 0.2074 0.0461 0.044 Uiso 1 1 calc R . .
C34' C 0.2733(4) 0.1901(3) -0.1433(5) 0.0355(13) Uani 1 1 d . . .
H34D H 0.2429 0.1688 -0.2229 0.053 Uiso 1 1 calc R . .
H34E H 0.3204 0.2460 -0.1467 0.053 Uiso 1 1 calc R . .
H34F H 0.2021 0.2011 -0.1030 0.053 Uiso 1 1 calc R . .
C4' C 0.1758(3) 0.0329(3) -0.0121(3) 0.0167(9) Uani 1 1 d . . .
H4' H 0.1839 0.0808 0.0492 0.020 Uiso 1 1 calc R . .
C41' C 0.0536(3) 0.0457(3) -0.0987(4) 0.0240(10) Uani 1 1 d . . .
H41D H 0.0535 0.1052 -0.1351 0.036 Uiso 1 1 calc R . .
H41E H -0.0178 0.0408 -0.0571 0.036 Uiso 1 1 calc R . .
H41F H 0.0473 -0.0008 -0.1593 0.036 Uiso 1 1 calc R . .
C5' C 0.1761(3) -0.0593(3) 0.0445(3) 0.0144(8) Uani 1 1 d . . .
H5' H 0.0905 -0.0744 0.0602 0.017 Uiso 1 1 calc R . .
C51' C 0.2705(3) -0.0632(3) 0.1580(3) 0.0161(8) Uani 1 1 d . . .
O51' O 0.3709(2) -0.10012(19) 0.1655(2) 0.0235(7) Uani 1 1 d . . .
N52' N 0.2411(3) -0.0203(2) 0.2564(3) 0.0142(8) Uani 1 1 d . . .
C53' C 0.1310(4) 0.0258(3) 0.2694(3) 0.0169(8) Uani 1 1 d . . .
O53' O 0.0450(2) 0.04480(19) 0.1961(2) 0.0187(7) Uani 1 1 d . . .
O54' O 0.1396(2) 0.0489(2) 0.3830(2) 0.0199(7) Uani 1 1 d . . .
C55' C 0.2552(4) 0.0173(4) 0.4523(3) 0.0287(10) Uani 1 1 d . . .
H55C H 0.2377 -0.0275 0.5107 0.034 Uiso 1 1 calc R . .
H55D H 0.3022 0.0681 0.4939 0.034 Uiso 1 1 calc R . .
C56' C 0.3287(4) -0.0248(5) 0.3669(3) 0.0287(15) Uani 1 1 d . . .
H56C H 0.4059 0.0098 0.3624 0.034 Uiso 1 1 calc R . .
H56D H 0.3513 -0.0878 0.3885 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0140(15) 0.0156(18) 0.0156(15) -0.0030(16) 0.0031(12) -0.0014(16)
C11 0.0086(19) 0.021(2) 0.024(2) -0.006(2) 0.0027(16) -0.0008(19)
C12 0.022(2) 0.021(3) 0.033(3) -0.010(2) 0.012(2) 0.003(2)
C13 0.029(3) 0.025(3) 0.032(3) 0.004(2) 0.009(2) 0.012(2)
C14 0.034(3) 0.019(3) 0.042(3) -0.009(2) 0.010(2) -0.001(2)
Os2 0.01501(9) 0.01940(11) 0.01145(7) 0.00129(7) 0.00264(6) -0.00152(8)
O1 0.0262(15) 0.037(2) 0.0157(13) 0.0054(16) 0.0038(12) 0.0015(18)
O2 0.0197(15) 0.0213(18) 0.0239(16) 0.0035(13) 0.0049(13) -0.0072(13)
N3 0.0152(16) 0.0116(19) 0.0127(16) 0.0018(13) 0.0007(13) 0.0019(14)
C31 0.023(2) 0.015(3) 0.019(2) 0.0027(17) 0.0038(18) 0.003(2)
C32 0.031(3) 0.024(3) 0.043(3) 0.015(2) 0.012(2) 0.004(2)
C33 0.043(3) 0.020(3) 0.028(2) -0.007(2) -0.003(2) 0.004(2)
C34 0.026(2) 0.023(2) 0.030(2) 0.005(2) 0.0038(19) 0.006(2)
C4 0.0112(18) 0.015(2) 0.0133(18) 0.0012(15) 0.0032(15) 0.0008(16)
C41 0.0146(19) 0.027(2) 0.021(2) -0.0017(18) -0.0040(16) -0.0012(18)
C5 0.0114(17) 0.0163(19) 0.0098(16) 0.0033(18) 0.0018(13) -0.0030(18)
C51 0.0101(18) 0.013(2) 0.0170(19) 0.0023(15) 0.0006(15) 0.0025(16)
O51 0.0144(13) 0.027(2) 0.0204(14) 0.0028(12) 0.0001(11) -0.0061(13)
N52 0.0142(15) 0.0125(18) 0.0111(14) -0.0017(14) -0.0013(12) -0.0018(15)
C53 0.014(2) 0.013(2) 0.0153(19) 0.0012(16) 0.0039(16) 0.0047(17)
O53 0.0165(14) 0.0202(16) 0.0193(15) -0.0035(12) 0.0038(12) -0.0066(12)
O54 0.0142(14) 0.033(2) 0.0106(13) 0.0028(12) 0.0044(11) 0.0029(13)
C55 0.021(2) 0.042(3) 0.0160(19) -0.003(2) -0.0014(16) -0.006(3)
C56 0.018(3) 0.020(3) 0.012(2) -0.0015(17) -0.0039(19) 0.0028(17)
N1' 0.0104(16) 0.015(2) 0.0139(16) 0.0001(13) -0.0003(13) 0.0000(14)
C11' 0.014(2) 0.014(3) 0.020(2) -0.0025(17) 0.0001(17) -0.0001(18)
C12' 0.029(2) 0.020(3) 0.033(3) -0.009(2) 0.005(2) 0.001(2)
C13' 0.034(3) 0.017(3) 0.028(2) -0.0002(19) 0.008(2) -0.007(2)
C14' 0.025(2) 0.020(3) 0.037(3) -0.011(2) -0.005(2) -0.007(2)
Os2' 0.01264(9) 0.02093(11) 0.01115(7) -0.00099(7) 0.00087(6) 0.00316(8)
O1' 0.0282(16) 0.0352(19) 0.0161(13) 0.0026(17) 0.0051(11) 0.0113(18)
O2' 0.0145(14) 0.029(2) 0.0206(15) -0.0036(13) -0.0019(12) 0.0006(13)
N3' 0.0175(16) 0.016(2) 0.0152(15) 0.0029(15) 0.0056(13) 0.0030(16)
C31' 0.024(2) 0.013(2) 0.031(2) 0.001(2) 0.0094(19) -0.006(2)
C32' 0.032(3) 0.030(3) 0.033(3) -0.001(2) 0.017(2) -0.010(2)
C33' 0.030(3) 0.025(3) 0.037(3) -0.004(2) 0.012(2) -0.007(2)
C34' 0.025(3) 0.025(3) 0.056(3) 0.017(2) 0.004(2) 0.005(2)
C4' 0.0167(19) 0.018(2) 0.0153(19) 0.0030(18) 0.0034(15) 0.0027(18)
C41' 0.017(2) 0.031(3) 0.024(2) 0.0049(18) 0.0042(17) 0.0076(18)
C5' 0.0096(17) 0.020(2) 0.0136(18) -0.0015(16) 0.0014(14) -0.0004(16)
C51' 0.0167(19) 0.017(2) 0.0149(18) -0.0009(16) 0.0019(15) -0.0038(17)
O51' 0.0175(14) 0.034(2) 0.0183(14) -0.0080(12) -0.0005(11) 0.0071(13)
N52' 0.0127(16) 0.0184(19) 0.0108(16) -0.0024(13) -0.0002(13) 0.0030(14)
C53' 0.017(2) 0.016(2) 0.0199(19) -0.004(2) 0.0080(16) -0.010(2)
O53' 0.0106(14) 0.0219(18) 0.0223(15) -0.0013(12) -0.0010(12) 0.0043(12)
O54' 0.0166(15) 0.0282(19) 0.0158(14) -0.0066(12) 0.0049(12) 0.0015(13)
C55' 0.024(2) 0.045(3) 0.0163(19) -0.006(3) 0.0030(17) 0.006(3)
C56' 0.025(3) 0.047(4) 0.012(2) -0.0054(19) -0.002(2) 0.004(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.473(4) . ?
N1 C11 1.493(6) . ?
N1 Os2 1.886(4) . ?
C11 C12 1.523(5) . ?
C11 C13 1.526(6) . ?
C11 C14 1.548(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Os2 O2 1.723(3) . ?
Os2 O1 1.728(3) . ?
Os2 N3 1.885(3) . ?
N3 C4 1.479(5) . ?
N3 C31 1.508(5) . ?
C31 C32 1.521(6) . ?
C31 C34 1.525(6) . ?
C31 C33 1.535(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C4 C5 1.528(5) . ?
C4 C41 1.533(5) . ?
C4 H4 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C5 C51 1.543(5) . ?
C5 H5 1.0000 . ?
C51 O51 1.205(4) . ?
C51 N52 1.383(4) . ?
N52 C53 1.383(5) . ?
N52 C56 1.463(4) . ?
C53 O53 1.220(4) . ?
C53 O54 1.338(4) . ?
O54 C55 1.463(5) . ?
C55 C56 1.525(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
N1' C5' 1.457(5) . ?
N1' C11' 1.498(5) . ?
N1' Os2' 1.892(3) . ?
C11' C13' 1.526(6) . ?
C11' C14' 1.536(6) . ?
C11' C12' 1.540(6) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
Os2' O1' 1.715(2) . ?
Os2' O2' 1.730(3) . ?
Os2' N3' 1.897(4) . ?
N3' C4' 1.483(5) . ?
N3' C31' 1.502(5) . ?
C31' C32' 1.522(5) . ?
C31' C34' 1.527(6) . ?
C31' C33' 1.542(6) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C4' C5' 1.519(5) . ?
C4' C41' 1.538(5) . ?
C4' H4' 1.0000 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C5' C51' 1.531(5) . ?
C5' H5' 1.0000 . ?
C51' O51' 1.209(4) . ?
C51' N52' 1.388(4) . ?
N52' C53' 1.405(5) . ?
N52' C56' 1.467(4) . ?
C53' O53' 1.188(4) . ?
C53' O54' 1.351(4) . ?
O54' C55' 1.451(5) . ?
C55' C56' 1.505(6) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C11 117.9(3) . . ?
C5 N1 Os2 117.1(3) . . ?
C11 N1 Os2 125.0(2) . . ?
N1 C11 C12 109.7(4) . . ?
N1 C11 C13 110.2(3) . . ?
C12 C11 C13 110.2(3) . . ?
N1 C11 C14 108.1(3) . . ?
C12 C11 C14 108.4(3) . . ?
C13 C11 C14 110.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 Os2 O1 120.14(13) . . ?
O2 Os2 N3 114.89(14) . . ?
O1 Os2 N3 109.13(13) . . ?
O2 Os2 N1 110.69(13) . . ?
O1 Os2 N1 113.89(15) . . ?
N3 Os2 N1 81.93(14) . . ?
C4 N3 C31 117.8(3) . . ?
C4 N3 Os2 117.0(2) . . ?
C31 N3 Os2 125.1(3) . . ?
N3 C31 C32 109.4(4) . . ?
N3 C31 C34 110.8(4) . . ?
C32 C31 C34 109.6(4) . . ?
N3 C31 C33 107.2(3) . . ?
C32 C31 C33 110.3(4) . . ?
C34 C31 C33 109.6(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C4 C5 104.4(3) . . ?
N3 C4 C41 112.2(3) . . ?
C5 C4 C41 109.1(3) . . ?
N3 C4 H4 110.3 . . ?
C5 C4 H4 110.3 . . ?
C41 C4 H4 110.3 . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C5 C4 105.6(3) . . ?
N1 C5 C51 110.6(3) . . ?
C4 C5 C51 108.8(3) . . ?
N1 C5 H5 110.6 . . ?
C4 C5 H5 110.6 . . ?
C51 C5 H5 110.6 . . ?
O51 C51 N52 119.6(3) . . ?
O51 C51 C5 122.2(3) . . ?
N52 C51 C5 118.1(3) . . ?
C51 N52 C53 129.5(3) . . ?
C51 N52 C56 118.8(3) . . ?
C53 N52 C56 111.4(3) . . ?
O53 C53 O54 122.0(4) . . ?
O53 C53 N52 128.1(4) . . ?
O54 C53 N52 109.9(3) . . ?
C53 O54 C55 110.2(3) . . ?
O54 C55 C56 105.3(3) . . ?
O54 C55 H55A 110.7 . . ?
C56 C55 H55A 110.7 . . ?
O54 C55 H55B 110.7 . . ?
C56 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
N52 C56 C55 101.7(3) . . ?
N52 C56 H56A 111.4 . . ?
C55 C56 H56A 111.4 . . ?
N52 C56 H56B 111.4 . . ?
C55 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
C5' N1' C11' 118.0(3) . . ?
C5' N1' Os2' 117.1(2) . . ?
C11' N1' Os2' 124.8(3) . . ?
N1' C11' C13' 110.5(3) . . ?
N1' C11' C14' 108.4(3) . . ?
C13' C11' C14' 111.2(4) . . ?
N1' C11' C12' 109.2(3) . . ?
C13' C11' C12' 107.9(4) . . ?
C14' C11' C12' 109.8(4) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
O1' Os2' O2' 119.58(13) . . ?
O1' Os2' N1' 114.01(13) . . ?
O2' Os2' N1' 110.78(14) . . ?
O1' Os2' N3' 109.64(16) . . ?
O2' Os2' N3' 115.24(13) . . ?
N1' Os2' N3' 81.55(14) . . ?
C4' N3' C31' 118.8(3) . . ?
C4' N3' Os2' 115.9(3) . . ?
C31' N3' Os2' 125.3(2) . . ?
N3' C31' C32' 109.8(4) . . ?
N3' C31' C34' 110.5(3) . . ?
C32' C31' C34' 108.7(4) . . ?
N3' C31' C33' 108.2(3) . . ?
C32' C31' C33' 109.6(4) . . ?
C34' C31' C33' 110.0(4) . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31' C34' H34D 109.5 . . ?
C31' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
N3' C4' C5' 104.4(3) . . ?
N3' C4' C41' 112.8(3) . . ?
C5' C4' C41' 109.5(3) . . ?
N3' C4' H4' 110.0 . . ?
C5' C4' H4' 110.0 . . ?
C41' C4' H4' 110.0 . . ?
C4' C41' H41D 109.5 . . ?
C4' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C4' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
N1' C5' C4' 105.2(3) . . ?
N1' C5' C51' 110.0(3) . . ?
C4' C5' C51' 111.0(3) . . ?
N1' C5' H5' 110.2 . . ?
C4' C5' H5' 110.2 . . ?
C51' C5' H5' 110.2 . . ?
O51' C51' N52' 118.3(3) . . ?
O51' C51' C5' 123.1(3) . . ?
N52' C51' C5' 118.6(3) . . ?
C51' N52' C53' 128.7(3) . . ?
C51' N52' C56' 119.6(3) . . ?
C53' N52' C56' 111.6(3) . . ?
O53' C53' O54' 123.9(4) . . ?
O53' C53' N52' 128.3(4) . . ?
O54' C53' N52' 107.8(3) . . ?
C53' O54' C55' 111.9(3) . . ?
O54' C55' C56' 105.8(3) . . ?
O54' C55' H55C 110.6 . . ?
C56' C55' H55C 110.6 . . ?
O54' C55' H55D 110.6 . . ?
C56' C55' H55D 110.6 . . ?
H55C C55' H55D 108.7 . . ?
N52' C56' C55' 102.7(3) . . ?
N52' C56' H56C 111.2 . . ?
C55' C56' H56C 111.2 . . ?
N52' C56' H56D 111.2 . . ?
C55' C56' H56D 111.2 . . ?
H56C C56' H56D 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C11 C12 -162.9(3) . . . . ?
Os2 N1 C11 C12 18.1(4) . . . . ?
C5 N1 C11 C13 -41.4(4) . . . . ?
Os2 N1 C11 C13 139.6(3) . . . . ?
C5 N1 C11 C14 79.1(4) . . . . ?
Os2 N1 C11 C14 -99.9(3) . . . . ?
C5 N1 Os2 O2 102.9(2) . . . . ?
C11 N1 Os2 O2 -78.1(3) . . . . ?
C5 N1 Os2 O1 -118.1(2) . . . . ?
C11 N1 Os2 O1 60.8(3) . . . . ?
C5 N1 Os2 N3 -10.7(2) . . . . ?
C11 N1 Os2 N3 168.3(3) . . . . ?
O2 Os2 N3 C4 -123.6(2) . . . . ?
O1 Os2 N3 C4 98.1(3) . . . . ?
N1 Os2 N3 C4 -14.5(2) . . . . ?
O2 Os2 N3 C31 55.3(3) . . . . ?
O1 Os2 N3 C31 -83.0(3) . . . . ?
N1 Os2 N3 C31 164.4(3) . . . . ?
C4 N3 C31 C32 -171.9(3) . . . . ?
Os2 N3 C31 C32 9.2(5) . . . . ?
C4 N3 C31 C34 -51.0(4) . . . . ?
Os2 N3 C31 C34 130.1(3) . . . . ?
C4 N3 C31 C33 68.6(4) . . . . ?
Os2 N3 C31 C33 -110.3(3) . . . . ?
C31 N3 C4 C5 -145.1(3) . . . . ?
Os2 N3 C4 C5 33.8(3) . . . . ?
C31 N3 C4 C41 96.8(4) . . . . ?
Os2 N3 C4 C41 -84.2(3) . . . . ?
C11 N1 C5 C4 -147.9(3) . . . . ?
Os2 N1 C5 C4 31.2(3) . . . . ?
C11 N1 C5 C51 94.6(4) . . . . ?
Os2 N1 C5 C51 -86.4(3) . . . . ?
N3 C4 C5 N1 -38.0(4) . . . . ?
C41 C4 C5 N1 82.1(4) . . . . ?
N3 C4 C5 C51 80.8(3) . . . . ?
C41 C4 C5 C51 -159.1(3) . . . . ?
N1 C5 C51 O51 26.8(5) . . . . ?
C4 C5 C51 O51 -88.8(4) . . . . ?
N1 C5 C51 N52 -155.8(3) . . . . ?
C4 C5 C51 N52 88.7(4) . . . . ?
O51 C51 N52 C53 168.8(4) . . . . ?
C5 C51 N52 C53 -8.7(6) . . . . ?
O51 C51 N52 C56 -4.0(5) . . . . ?
C5 C51 N52 C56 178.4(3) . . . . ?
C51 N52 C53 O53 2.3(7) . . . . ?
C56 N52 C53 O53 175.6(4) . . . . ?
C51 N52 C53 O54 -177.9(4) . . . . ?
C56 N52 C53 O54 -4.6(5) . . . . ?
O53 C53 O54 C55 175.7(4) . . . . ?
N52 C53 O54 C55 -4.1(5) . . . . ?
C53 O54 C55 C56 10.6(5) . . . . ?
C51 N52 C56 C55 -175.3(4) . . . . ?
C53 N52 C56 C55 10.6(5) . . . . ?
O54 C55 C56 N52 -12.2(5) . . . . ?
C5' N1' C11' C13' -41.6(4) . . . . ?
Os2' N1' C11' C13' 137.5(3) . . . . ?
C5' N1' C11' C14' 80.5(4) . . . . ?
Os2' N1' C11' C14' -100.5(4) . . . . ?
C5' N1' C11' C12' -160.0(3) . . . . ?
Os2' N1' C11' C12' 19.1(4) . . . . ?
C5' N1' Os2' O1' -119.4(3) . . . . ?
C11' N1' Os2' O1' 61.5(3) . . . . ?
C5' N1' Os2' O2' 102.3(3) . . . . ?
C11' N1' Os2' O2' -76.8(3) . . . . ?
C5' N1' Os2' N3' -11.6(2) . . . . ?
C11' N1' Os2' N3' 169.3(3) . . . . ?
O1' Os2' N3' C4' 97.6(3) . . . . ?
O2' Os2' N3' C4' -124.0(2) . . . . ?
N1' Os2' N3' C4' -15.0(2) . . . . ?
O1' Os2' N3' C31' -79.9(3) . . . . ?
O2' Os2' N3' C31' 58.5(3) . . . . ?
N1' Os2' N3' C31' 167.5(3) . . . . ?
C4' N3' C31' C32' -179.5(3) . . . . ?
Os2' N3' C31' C32' -2.1(5) . . . . ?
C4' N3' C31' C34' -59.6(5) . . . . ?
Os2' N3' C31' C34' 117.8(3) . . . . ?
C4' N3' C31' C33' 60.9(4) . . . . ?
Os2' N3' C31' C33' -121.7(3) . . . . ?
C31' N3' C4' C5' -146.7(3) . . . . ?
Os2' N3' C4' C5' 35.6(3) . . . . ?
C31' N3' C4' C41' 94.5(4) . . . . ?
Os2' N3' C4' C41' -83.2(4) . . . . ?
C11' N1' C5' C4' -147.5(3) . . . . ?
Os2' N1' C5' C4' 33.3(3) . . . . ?
C11' N1' C5' C51' 92.8(4) . . . . ?
Os2' N1' C5' C51' -86.3(3) . . . . ?
N3' C4' C5' N1' -40.6(3) . . . . ?
C41' C4' C5' N1' 80.4(4) . . . . ?
N3' C4' C5' C51' 78.4(4) . . . . ?
C41' C4' C5' C51' -160.6(3) . . . . ?
N1' C5' C51' O51' 12.6(5) . . . . ?
C4' C5' C51' O51' -103.5(4) . . . . ?
N1' C5' C51' N52' -169.2(3) . . . . ?
C4' C5' C51' N52' 74.7(4) . . . . ?
O51' C51' N52' C53' -179.2(4) . . . . ?
C5' C51' N52' C53' 2.5(6) . . . . ?
O51' C51' N52' C56' -3.1(6) . . . . ?
C5' C51' N52' C56' 178.6(4) . . . . ?
C51' N52' C53' O53' -7.7(7) . . . . ?
C56' N52' C53' O53' 175.9(5) . . . . ?
C51' N52' C53' O54' 174.2(4) . . . . ?
C56' N52' C53' O54' -2.2(5) . . . . ?
O53' C53' O54' C55' -179.6(4) . . . . ?
N52' C53' O54' C55' -1.4(5) . . . . ?
C53' O54' C55' C56' 4.3(6) . . . . ?
C51' N52' C56' C55' -172.2(4) . . . . ?
C53' N52' C56' C55' 4.6(6) . . . . ?
O54' C55' C56' N52' -5.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C55 H55B O1 0.99 2.40 3.289(5) 149.3 1_556
C13 H13C O2 0.98 2.52 3.477(5) 166.1 2_646
C55' H55D O2 0.99 2.54 3.209(5) 124.8 2_646
C56' H56C O51 0.99 2.38 3.237(5) 144.2 2_646
C34 H34C O53 0.98 2.60 3.362(5) 134.7 2_556
C55' H55C O1' 0.99 2.50 3.384(5) 149.0 1_556
C55 H55A O2' 0.99 2.53 3.129(5) 119.1 2_656
C56 H56B O2' 0.99 2.51 3.164(5) 123.7 2_656
C56 H56B O51' 0.99 2.67 3.602(4) 156.7 2_656

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.114

#==============================================================================