# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_address     ?
_publ_contact_author_email       bhtclau@cityu.edu.hk
_publ_contact_author_phone       ?
_publ_contact_author_name        'Tai-Chu Lau'
_publ_author_name                'Tai-Chu Lau'

data_2
_database_code_depnum_ccdc_archive 'CCDC 856805'
#TrackingRef 'web_deposit_cif_file_0_Wai-LunMan_1323058830.complex 2.cif'

_audit_creation_date             2011-10-18
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C14 H12 Cl3 N5 Os'
_chemical_formula_sum            'C14 H12 Cl3 N5 Os'
_chemical_formula_weight         546.84
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'
Os Os -4.9801 6.2216 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.4225(11)
_cell_length_b                   13.2370(12)
_cell_length_c                   9.0745(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.821(8)
_cell_angle_gamma                90.00
_cell_volume                     1689.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3015
_cell_measurement_theta_min      4.6050
_exptl_absorpt_coefficient_mu    18.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2750
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.59
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1343
_reflns_number_total             1496
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0915
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Os1 Os 0.5000 0.18958(3) 0.2500 0.03794(17) Uani 1 2 d S . .
Cl1 Cl 0.5000 -0.00328(16) 0.2500 0.0430(5) Uani 1 2 d S . .
Cl2 Cl 0.40657(12) 0.17128(15) 0.00281(18) 0.0523(4) Uani 1 1 d . . .
N1 N 0.5000 0.3119(7) 0.2500 0.060(2) Uani 1 2 d S . .
N2 N 0.6224(4) 0.1695(4) 0.1691(6) 0.0399(12) Uani 1 1 d . . .
N3 N 0.6232(4) 0.1144(4) 0.0432(6) 0.0415(12) Uani 1 1 d . . .
H3 H 0.5738 0.0891 -0.0162 0.050 Uiso 1 1 calc R . .
C1 C 0.7116(5) 0.1987(5) 0.2282(8) 0.0416(14) Uani 1 1 d . . .
H1 H 0.7305 0.2388 0.3137 0.050 Uiso 1 1 calc R . .
C2 C 0.7717(4) 0.1597(5) 0.1415(7) 0.0392(13) Uani 1 1 d . . .
C3 C 0.7137(4) 0.1051(5) 0.0253(7) 0.0403(13) Uani 1 1 d . . .
C4 C 0.7486(5) 0.0528(6) -0.0858(9) 0.0552(18) Uani 1 1 d . . .
H4 H 0.7089 0.0165 -0.1625 0.066 Uiso 1 1 calc R . .
C5 C 0.8449(5) 0.0587(7) -0.0736(10) 0.0590(19) Uani 1 1 d . . .
H5 H 0.8714 0.0254 -0.1447 0.071 Uiso 1 1 calc R . .
C6 C 0.9057(5) 0.1136(6) 0.0430(9) 0.0546(17) Uani 1 1 d . . .
H6 H 0.9707 0.1151 0.0466 0.066 Uiso 1 1 calc R . .
C7 C 0.8710(5) 0.1641(6) 0.1500(8) 0.0482(16) Uani 1 1 d . . .
H7 H 0.9112 0.2003 0.2261 0.058 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
Os1 0.0248(2) 0.0454(2) 0.0431(2) 0.000 0.00661(15) 0.000
Cl1 0.0339(9) 0.0458(11) 0.0467(10) 0.000 0.0036(8) 0.000
Cl2 0.0343(8) 0.0787(12) 0.0410(8) 0.0078(7) 0.0020(6) 0.0076(7)
N1 0.047(5) 0.057(5) 0.081(7) 0.000 0.025(5) 0.000
N2 0.027(2) 0.051(3) 0.039(3) -0.002(2) 0.003(2) -0.006(2)
N3 0.026(2) 0.050(3) 0.050(3) -0.011(2) 0.012(2) -0.004(2)
C1 0.027(3) 0.053(4) 0.045(3) -0.004(3) 0.008(3) -0.007(2)
C2 0.029(3) 0.046(3) 0.043(3) 0.009(3) 0.007(2) -0.002(2)
C3 0.031(3) 0.039(3) 0.053(3) -0.003(3) 0.012(3) -0.006(2)
C4 0.042(4) 0.061(4) 0.065(4) -0.022(4) 0.018(3) -0.011(3)
C5 0.039(4) 0.065(5) 0.077(5) -0.017(4) 0.023(3) -0.003(3)
C6 0.031(3) 0.070(5) 0.068(4) 0.004(4) 0.021(3) -0.002(3)
C7 0.025(3) 0.064(4) 0.052(4) -0.001(3) 0.000(3) -0.007(3)

_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 Cl1 2.553(2) . ?
Os1 Cl2 2.3589(16) 2_655 ?
Os1 Cl2 2.3589(16) . ?
Os1 N1 1.619(9) . ?
Os1 N2 2.074(5) . ?
Os1 N2 2.074(5) 2_655 ?
N2 N3 1.358(7) . ?
N2 C1 1.336(8) . ?
N3 H3 0.8600 . ?
N3 C3 1.357(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(9) . ?
C2 C3 1.394(9) . ?
C2 C7 1.419(9) . ?
C3 C4 1.405(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.415(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(11) . ?
C7 H7 0.9300 . ?

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
Cl2 Os1 Cl1 84.10(5) . . ?
Cl2 Os1 Cl1 84.10(5) 2_655 . ?
Cl2 Os1 Cl2 168.21(9) . 2_655 ?
N1 Os1 Cl1 180.000(1) . . ?
N1 Os1 Cl2 95.90(5) . 2_655 ?
N1 Os1 Cl2 95.90(5) . . ?
N1 Os1 N2 97.35(15) . 2_655 ?
N1 Os1 N2 97.35(15) . . ?
N2 Os1 Cl1 82.65(15) . . ?
N2 Os1 Cl1 82.65(15) 2_655 . ?
N2 Os1 Cl2 90.10(15) 2_655 2_655 ?
N2 Os1 Cl2 88.39(15) . 2_655 ?
N2 Os1 Cl2 90.10(15) . . ?
N2 Os1 Cl2 88.39(15) 2_655 . ?
N2 Os1 N2 165.3(3) 2_655 . ?
N3 N2 Os1 122.2(4) . . ?
C1 N2 Os1 129.8(5) . . ?
C1 N2 N3 107.8(5) . . ?
N2 N3 H3 125.1 . . ?
C3 N3 N2 109.7(5) . . ?
C3 N3 H3 125.1 . . ?
N2 C1 H1 125.3 . . ?
N2 C1 C2 109.3(6) . . ?
C2 C1 H1 125.3 . . ?
C1 C2 C3 106.0(5) . . ?
C1 C2 C7 134.6(7) . . ?
C3 C2 C7 119.4(6) . . ?
N3 C3 C2 107.1(5) . . ?
N3 C3 C4 129.6(6) . . ?
C2 C3 C4 123.3(6) . . ?
C3 C4 H4 122.2 . . ?
C5 C4 C3 115.5(6) . . ?
C5 C4 H4 122.2 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(7) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.9(6) . . ?
C6 C7 H7 121.1 . . ?

# Attachment 'web_deposit_cif_file_1_Wai-LunMan_1323058830.complex 3.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 856806'
#TrackingRef 'web_deposit_cif_file_1_Wai-LunMan_1323058830.complex 3.cif'

_audit_creation_date             2011-10-18
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '0.25(C32 H48 Cl12 N20 Os4)'
_chemical_formula_sum            'C8 H12 Cl3 N5 Os'
_chemical_formula_weight         474.78
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.314(5)
_cell_length_b                   15.450(6)
_cell_length_c                   8.562(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.39(5)
_cell_angle_gamma                90.00
_cell_volume                     1355.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9665
_cell_measurement_theta_min      3.1948
_exptl_absorpt_coefficient_mu    9.981
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5771
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
;
Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1104
_reflns_number_total             1196
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0423
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Os1 Os 0.5000 0.669345(12) 0.7500 0.02873(9) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.50555(8) 0.7500 0.0302(3) Uani 1 2 d S . .
Cl2 Cl 0.62526(11) 0.65297(8) 0.99463(12) 0.0454(3) Uani 1 1 d . . .
N1 N 0.5000 0.7739(3) 0.7500 0.0542(15) Uani 1 2 d S . .
N2 N 0.3323(3) 0.6546(2) 0.8580(4) 0.0318(7) Uani 1 1 d . . .
N3 N 0.3238(3) 0.6036(2) 0.9837(4) 0.0329(7) Uani 1 1 d . . .
H3 H 0.3884 0.5763 1.0334 0.040 Uiso 1 1 calc R . .
C1 C 0.2135(4) 0.6859(3) 0.8187(5) 0.0384(10) Uani 1 1 d . . .
H1 H 0.1904 0.7240 0.7361 0.046 Uiso 1 1 calc R . .
C2 C 0.1302(4) 0.6541(3) 0.9175(5) 0.0407(10) Uani 1 1 d . . .
H2 H 0.0417 0.6662 0.9148 0.049 Uiso 1 1 calc R . .
C3 C 0.2017(4) 0.6011(3) 1.0210(5) 0.0346(9) Uani 1 1 d . . .
C4 C 0.1661(4) 0.5469(3) 1.1515(5) 0.0486(11) Uani 1 1 d . . .
H4A H 0.2062 0.4911 1.1467 0.073 Uiso 1 1 calc R . .
H4B H 0.0731 0.5404 1.1430 0.073 Uiso 1 1 calc R . .
H4C H 0.1960 0.5741 1.2498 0.073 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
Os1 0.03788(14) 0.02249(13) 0.02687(13) 0.000 0.00821(9) 0.000
Cl1 0.0317(7) 0.0232(6) 0.0355(6) 0.000 0.0031(5) 0.000
Cl2 0.0473(6) 0.0581(7) 0.0299(5) -0.0053(4) 0.0002(5) -0.0163(5)
N1 0.084(4) 0.027(3) 0.059(3) 0.000 0.040(3) 0.000
N2 0.0369(19) 0.0289(17) 0.0299(17) 0.0040(13) 0.0052(15) 0.0039(14)
N3 0.0299(18) 0.0361(18) 0.0337(18) 0.0056(14) 0.0074(15) 0.0089(14)
C1 0.040(2) 0.040(2) 0.034(2) 0.0068(17) -0.0009(19) 0.0117(19)
C2 0.026(2) 0.053(3) 0.042(2) -0.0005(19) 0.0006(18) 0.0102(19)
C3 0.031(2) 0.040(2) 0.034(2) -0.0045(17) 0.0082(18) 0.0014(18)
C4 0.041(3) 0.056(3) 0.051(3) 0.011(2) 0.015(2) 0.007(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
Os1 Cl1 2.5307(16) . ?
Os1 Cl2 2.3491(17) 2_656 ?
Os1 Cl2 2.3491(17) . ?
Os1 N1 1.615(5) . ?
Os1 N2 2.063(3) 2_656 ?
Os1 N2 2.063(3) . ?
N2 N3 1.345(4) . ?
N2 C1 1.326(6) . ?
N3 H3 0.8600 . ?
N3 C3 1.334(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(6) . ?
C3 C4 1.475(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
Cl2 Os1 Cl1 83.82(3) . . ?
Cl2 Os1 Cl1 83.82(3) 2_656 . ?
Cl2 Os1 Cl2 167.63(6) . 2_656 ?
N1 Os1 Cl1 180.000(1) . . ?
N1 Os1 Cl2 96.18(3) . . ?
N1 Os1 Cl2 96.18(3) . 2_656 ?
N1 Os1 N2 96.33(9) . . ?
N1 Os1 N2 96.33(9) . 2_656 ?
N2 Os1 Cl1 83.67(9) . . ?
N2 Os1 Cl1 83.67(9) 2_656 . ?
N2 Os1 Cl2 88.99(11) . 2_656 ?
N2 Os1 Cl2 89.65(10) 2_656 2_656 ?
N2 Os1 Cl2 89.65(10) . . ?
N2 Os1 Cl2 88.99(11) 2_656 . ?
N2 Os1 N2 167.35(17) 2_656 . ?
N3 N2 Os1 123.8(3) . . ?
C1 N2 Os1 130.1(3) . . ?
C1 N2 N3 106.1(3) . . ?
N2 N3 H3 124.6 . . ?
C3 N3 N2 110.8(3) . . ?
C3 N3 H3 124.6 . . ?
N2 C1 H1 125.1 . . ?
N2 C1 C2 109.8(4) . . ?
C2 C1 H1 125.1 . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.7(4) . . ?
C3 C2 H2 126.6 . . ?
N3 C3 C2 106.5(4) . . ?
N3 C3 C4 121.2(4) . . ?
C2 C3 C4 132.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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
Os1 N2 N3 C3 -175.0(3) . . . . ?
Os1 N2 C1 C2 175.3(3) . . . . ?
Cl1 Os1 N2 N3 50.6(3) . . . . ?
Cl1 Os1 N2 C1 -125.0(4) . . . . ?
Cl2 Os1 N2 N3 134.5(3) 2_656 . . . ?
Cl2 Os1 N2 N3 -33.2(3) . . . . ?
Cl2 Os1 N2 C1 -41.1(4) 2_656 . . . ?
Cl2 Os1 N2 C1 151.2(4) . . . . ?
N1 Os1 N2 N3 -129.4(3) . . . . ?
N1 Os1 N2 C1 55.0(4) . . . . ?
N2 Os1 N2 N3 50.6(3) 2_656 . . . ?
N2 Os1 N2 C1 -125.0(4) 2_656 . . . ?
N2 N3 C3 C2 -1.4(5) . . . . ?
N2 N3 C3 C4 177.8(4) . . . . ?
N2 C1 C2 C3 -0.1(5) . . . . ?
N3 N2 C1 C2 -0.8(5) . . . . ?
C1 N2 N3 C3 1.4(4) . . . . ?
C1 C2 C3 N3 0.9(5) . . . . ?
C1 C2 C3 C4 -178.2(5) . . . . ?

# Attachment 'web_deposit_cif_file_2_Wai-LunMan_1323058830.complex 4.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 856807'
#TrackingRef 'web_deposit_cif_file_2_Wai-LunMan_1323058830.complex 4.cif'

_audit_creation_date             2011-10-18
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '0.5(C20 H32 Cl6 N10 Os2)'
_chemical_formula_sum            'C10 H16 Cl3 N5 Os'
_chemical_formula_weight         502.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Os1 Cl3 N5 C10'

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'
N N 0.0311 0.0180 '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'
Os Os -4.9801 6.2216 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.466
_cell_length_b                   14.595
_cell_length_c                   10.063
_cell_angle_alpha                90.00
_cell_angle_beta                 92.79
_cell_angle_gamma                90.00
_cell_volume                     1535.3
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3607
_cell_measurement_theta_min      4.4007
_exptl_absorpt_coefficient_mu    20.450
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.2799
_exptl_crystal_size_mid          0.1717
_exptl_crystal_size_min          0.063
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3882
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         5.20
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -36.00 27.00 0.5000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6700 77.0000 150.0000 126

#__ type_ start__ end____ width___ exp.time_
2 omega -62.00 32.00 0.5000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6700 37.0000 30.0000 188

#__ type_ start__ end____ width___ exp.time_
3 omega -77.00 -30.00 0.5000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.6700 125.0000 150.0000 94

#__ type_ start__ end____ width___ exp.time_
4 omega 22.00 101.00 0.5000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6700 77.0000 30.0000 158

#__ type_ start__ end____ width___ exp.time_
5 omega 32.00 63.00 0.5000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6700 -77.0000 -90.0000 62

#__ type_ start__ end____ width___ exp.time_
6 omega -30.00 59.00 0.5000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.6700 -37.0000 -150.0000 178

#__ type_ start__ end____ width___ exp.time_
7 omega -129.00 -49.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 -45.0000 90.0000 160

#__ type_ start__ end____ width___ exp.time_
8 omega -140.00 -86.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- -64.0000 179.0000 -60.0000 108

#__ type_ start__ end____ width___ exp.time_
9 omega 80.00 144.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 77.0000 60.0000 128

#__ type_ start__ end____ width___ exp.time_
10 omega 80.00 178.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 77.0000 30.0000 196

#__ type_ start__ end____ width___ exp.time_
11 omega 37.00 168.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 0.0000 -150.0000 262

#__ type_ start__ end____ width___ exp.time_
12 omega 60.00 148.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -92.0000 -73.0000 176

#__ type_ start__ end____ width___ exp.time_
13 omega 64.00 133.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -45.0000 60.0000 138

#__ type_ start__ end____ width___ exp.time_
14 omega 41.00 133.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -45.0000 -120.0000 184

#__ type_ start__ end____ width___ exp.time_
15 omega 139.00 175.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 77.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
16 omega 69.00 118.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -45.0000 120.0000 98

#__ type_ start__ end____ width___ exp.time_
17 omega 72.00 111.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -92.0000 -32.0000 78

#__ type_ start__ end____ width___ exp.time_
18 omega 45.00 70.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -78.0000 -3.0000 50

#__ type_ start__ end____ width___ exp.time_
19 omega 48.00 114.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -92.0000 84.0000 132

#__ type_ start__ end____ width___ exp.time_
20 omega 60.00 130.00 0.5000 8.0000
omega____ theta____ kappa____ phi______ frames
- 109.6546 -90.0000 168.0000 140
;
_diffrn_measurement_device_type  
;
Goniometer Xcalibur, detector: Sapphire3,
removed Mo collimator (Gemini ultra Cu)
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1307319321
_diffrn_orient_matrix_UB_12      -0.0469146234
_diffrn_orient_matrix_UB_13      0.0247215321
_diffrn_orient_matrix_UB_21      -0.0638992105
_diffrn_orient_matrix_UB_22      -0.0765577164
_diffrn_orient_matrix_UB_23      0.0779662004
_diffrn_orient_matrix_UB_31      -0.0220222759
_diffrn_orient_matrix_UB_32      -0.0552223990
_diffrn_orient_matrix_UB_33      -0.1296329648
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1372
_reflns_number_total             1372
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+4.4444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0459
_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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Os1 Os 1.0000 0.155405(11) 0.2500 0.01334(9) Uani 1 2 d S . .
Cl1 Cl 1.0000 -0.01638(7) 0.2500 0.0226(2) Uani 1 2 d S . .
Cl2 Cl 0.90090(8) 0.13974(6) 0.45462(8) 0.02382(17) Uani 1 1 d . . .
N1 N 1.0000 0.2680(3) 0.2500 0.0229(8) Uani 1 2 d S . .
N2 N 0.8243(3) 0.14160(19) 0.1441(3) 0.0195(6) Uani 1 1 d . . .
N3 N 0.8084(3) 0.08026(19) 0.0430(3) 0.0218(6) Uani 1 1 d . . .
H3 H 0.8683 0.0427 0.0179 0.026 Uiso 1 1 calc R . .
C1 C 0.7128(3) 0.1866(2) 0.1507(3) 0.0199(6) Uani 1 1 d . . .
C2 C 0.6271(4) 0.1519(2) 0.0529(4) 0.0245(8) Uani 1 1 d . . .
H2 H 0.5413 0.1712 0.0350 0.029 Uiso 1 1 calc R . .
C3 C 0.6905(3) 0.0842(2) -0.0131(3) 0.0232(7) Uani 1 1 d . . .
C4 C 0.6484(4) 0.0221(3) -0.1255(4) 0.0357(9) Uani 1 1 d . . .
H4A H 0.7047 0.0303 -0.1995 0.054 Uiso 1 1 calc R . .
H4B H 0.5602 0.0370 -0.1552 0.054 Uiso 1 1 calc R . .
H4C H 0.6525 -0.0417 -0.0952 0.054 Uiso 1 1 calc R . .
C5 C 0.6904(3) 0.2608(3) 0.2475(4) 0.0284(7) Uani 1 1 d . . .
H5A H 0.6688 0.2339 0.3327 0.043 Uiso 1 1 calc R . .
H5B H 0.6197 0.2996 0.2135 0.043 Uiso 1 1 calc R . .
H5C H 0.7680 0.2979 0.2602 0.043 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
Os1 0.01474(12) 0.01304(12) 0.01211(12) 0.000 -0.00049(7) 0.000
Cl1 0.0261(5) 0.0128(5) 0.0280(6) 0.000 -0.0079(4) 0.000
Cl2 0.0258(4) 0.0306(4) 0.0154(4) -0.0003(3) 0.0045(3) -0.0023(3)
N1 0.025(2) 0.0183(19) 0.025(2) 0.000 -0.0005(16) 0.000
N2 0.0208(15) 0.0165(13) 0.0211(15) -0.0026(10) -0.0009(12) 0.0008(10)
N3 0.0211(14) 0.0217(14) 0.0220(14) -0.0069(11) -0.0047(11) 0.0061(11)
C1 0.0195(15) 0.0185(16) 0.0219(16) 0.0048(13) 0.0030(12) 0.0035(13)
C2 0.0164(17) 0.029(2) 0.0275(19) 0.0023(13) -0.0020(14) 0.0028(12)
C3 0.0210(16) 0.0237(17) 0.0243(17) 0.0015(13) -0.0073(13) 0.0001(13)
C4 0.0306(19) 0.036(2) 0.039(2) -0.0110(18) -0.0160(16) 0.0018(17)
C5 0.0263(17) 0.0275(18) 0.0316(19) -0.0043(15) 0.0037(14) 0.0083(14)

_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 Cl1 2.5072(10) . ?
Os1 Cl2 2.3613(8) . ?
Os1 Cl2 2.3613(8) 2_755 ?
Os1 N1 1.643(4) . ?
Os1 N2 2.090(3) . ?
Os1 N2 2.090(3) 2_755 ?
N2 N3 1.359(4) . ?
N2 C1 1.344(4) . ?
N3 H3 0.8800 . ?
N3 C3 1.333(4) . ?
C1 C2 1.394(5) . ?
C1 C5 1.483(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 C4 1.499(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
Cl2 Os1 Cl1 84.44(2) . . ?
Cl2 Os1 Cl1 84.44(2) 2_755 . ?
Cl2 Os1 Cl2 168.89(4) . 2_755 ?
N1 Os1 Cl1 180.0 . . ?
N1 Os1 Cl2 95.56(2) . . ?
N1 Os1 Cl2 95.56(2) . 2_755 ?
N1 Os1 N2 95.53(8) . 2_755 ?
N1 Os1 N2 95.53(8) . . ?
N2 Os1 Cl1 84.47(8) . . ?
N2 Os1 Cl1 84.47(8) 2_755 . ?
N2 Os1 Cl2 91.29(8) . . ?
N2 Os1 Cl2 87.64(8) 2_755 . ?
N2 Os1 Cl2 87.64(8) . 2_755 ?
N2 Os1 Cl2 91.29(8) 2_755 2_755 ?
N2 Os1 N2 168.94(15) . 2_755 ?
N3 N2 Os1 121.2(2) . . ?
C1 N2 Os1 132.3(2) . . ?
C1 N2 N3 106.5(3) . . ?
N2 N3 H3 124.3 . . ?
C3 N3 N2 111.5(3) . . ?
C3 N3 H3 124.3 . . ?
N2 C1 C2 108.5(3) . . ?
N2 C1 C5 123.7(3) . . ?
C2 C1 C5 127.8(3) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N3 C3 C2 106.5(3) . . ?
N3 C3 C4 121.8(3) . . ?
C2 C3 C4 131.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
Os1 N2 N3 C3 -178.4(2) . . . . ?
Os1 N2 C1 C2 177.7(2) . . . . ?
Os1 N2 C1 C5 -1.9(5) . . . . ?
Cl1 Os1 N2 N3 -44.3(2) . . . . ?
Cl1 Os1 N2 C1 138.7(3) . . . . ?
Cl2 Os1 N2 N3 -128.6(2) . . . . ?
Cl2 Os1 N2 N3 40.3(2) 2_755 . . . ?
Cl2 Os1 N2 C1 54.4(3) . . . . ?
Cl2 Os1 N2 C1 -136.6(3) 2_755 . . . ?
N1 Os1 N2 N3 135.7(2) . . . . ?
N1 Os1 N2 C1 -41.3(3) . . . . ?
N2 Os1 N2 N3 -44.3(2) 2_755 . . . ?
N2 Os1 N2 C1 138.7(3) 2_755 . . . ?
N2 N3 C3 C2 0.8(4) . . . . ?
N2 N3 C3 C4 -178.9(3) . . . . ?
N2 C1 C2 C3 0.1(4) . . . . ?
N3 N2 C1 C2 0.4(4) . . . . ?
N3 N2 C1 C5 -179.2(3) . . . . ?
C1 N2 N3 C3 -0.8(4) . . . . ?
C1 C2 C3 N3 -0.5(4) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
C5 C1 C2 C3 179.7(3) . . . . ?

# Attachment 'web_deposit_cif_file_3_Wai-LunMan_1323058830.complex 8.cif'

data_8
_database_code_depnum_ccdc_archive 'CCDC 856808'
#TrackingRef 'web_deposit_cif_file_3_Wai-LunMan_1323058830.complex 8.cif'

_audit_creation_date             2011-10-19
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C16 H16 Cl3 N5 Os'
_chemical_formula_sum            'C16 H16 Cl3 N5 Os'
_chemical_formula_weight         574.89
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4137(3)
_cell_length_b                   11.0728(3)
_cell_length_c                   11.4646(3)
_cell_angle_alpha                87.628(2)
_cell_angle_beta                 70.662(2)
_cell_angle_gamma                66.250(2)
_cell_volume                     1135.25(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15567
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.1514
_cell_measurement_theta_min      3.3316
_exptl_absorpt_coefficient_mu    5.977
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.5772
_exptl_crystal_size_mid          0.2089
_exptl_crystal_size_min          0.1244
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  
;
Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3661
_reflns_number_total             3980
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.1444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0500
_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.

Unidentified solvents have been smoothed away by Platon Squeeze Technique,
results are appended below.
;
# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.001 0.006 0.000 297.8 21.6
_platon_squeeze_details          
;
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Os1 Os 0.322979(15) 0.212595(13) 0.400386(11) 0.03154(6) Uani 1 1 d . . .
Cl1 Cl 0.11352(10) 0.33714(9) 0.31093(8) 0.03672(19) Uani 1 1 d . . .
Cl2 Cl 0.13468(11) 0.29092(9) 0.59678(7) 0.0395(2) Uani 1 1 d . . .
Cl3 Cl 0.26228(11) 0.03211(9) 0.39265(8) 0.0436(2) Uani 1 1 d . . .
N1 N 0.4657(3) 0.1418(3) 0.4530(3) 0.0391(7) Uani 1 1 d . . .
N2 N 0.3403(3) 0.3941(3) 0.3924(2) 0.0317(6) Uani 1 1 d . . .
N3 N 0.2751(3) 0.6095(3) 0.4234(3) 0.0373(7) Uani 1 1 d . . .
N4 N 0.4592(3) 0.1596(3) 0.2136(2) 0.0345(7) Uani 1 1 d . . .
N5 N 0.5492(3) 0.1745(3) 0.0127(3) 0.0425(7) Uani 1 1 d . . .
C1 C 0.2281(4) 0.5123(4) 0.4344(3) 0.0356(8) Uani 1 1 d . . .
H1 H 0.1261 0.5263 0.4682 0.043 Uiso 1 1 calc R . .
C2 C 0.1792(5) 0.7513(4) 0.4580(4) 0.0501(10) Uani 1 1 d . . .
H2A H 0.1791 0.7964 0.3826 0.075 Uiso 1 1 calc R . .
H2B H 0.2172 0.7892 0.5077 0.075 Uiso 1 1 calc R . .
H2C H 0.0771 0.7632 0.5068 0.075 Uiso 1 1 calc R . .
C3 C 0.4297(4) 0.5510(4) 0.3727(3) 0.0381(8) Uani 1 1 d . . .
C4 C 0.4711(4) 0.4156(4) 0.3523(3) 0.0356(8) Uani 1 1 d . . .
C5 C 0.6217(4) 0.3266(4) 0.3041(3) 0.0445(9) Uani 1 1 d . . .
H5 H 0.6511 0.2341 0.2882 0.053 Uiso 1 1 calc R . .
C6 C 0.7249(5) 0.3808(5) 0.2808(4) 0.0537(11) Uani 1 1 d . . .
H6 H 0.8283 0.3237 0.2489 0.064 Uiso 1 1 calc R . .
C7 C 0.6824(5) 0.5163(5) 0.3027(4) 0.0549(12) Uani 1 1 d . . .
H7 H 0.7576 0.5489 0.2851 0.066 Uiso 1 1 calc R . .
C8 C 0.5352(5) 0.6044(5) 0.3488(3) 0.0472(10) Uani 1 1 d . . .
H8 H 0.5067 0.6969 0.3637 0.057 Uiso 1 1 calc R . .
C9 C 0.4517(4) 0.2392(4) 0.1236(3) 0.0387(8) Uani 1 1 d . . .
H9 H 0.3856 0.3305 0.1363 0.046 Uiso 1 1 calc R . .
C10 C 0.5720(5) 0.2324(5) -0.1060(4) 0.0599(12) Uani 1 1 d . . .
H10A H 0.4899 0.3199 -0.0962 0.090 Uiso 1 1 calc R . .
H10B H 0.5744 0.1743 -0.1697 0.090 Uiso 1 1 calc R . .
H10C H 0.6669 0.2416 -0.1314 0.090 Uiso 1 1 calc R . .
C11 C 0.6262(4) 0.0437(4) 0.0308(3) 0.0402(9) Uani 1 1 d . . .
C12 C 0.5710(4) 0.0347(4) 0.1576(3) 0.0361(8) Uani 1 1 d . . .
C13 C 0.6309(4) -0.0819(4) 0.2067(3) 0.0439(9) Uani 1 1 d . . .
H13 H 0.5963 -0.0883 0.2935 0.053 Uiso 1 1 calc R . .
C14 C 0.7438(5) -0.1897(5) 0.1243(4) 0.0550(11) Uani 1 1 d . . .
H14 H 0.7889 -0.2712 0.1552 0.066 Uiso 1 1 calc R . .
C15 C 0.7922(5) -0.1800(5) -0.0038(4) 0.0563(11) Uani 1 1 d . . .
H15 H 0.8669 -0.2566 -0.0580 0.068 Uiso 1 1 calc R . .
C16 C 0.7363(4) -0.0650(4) -0.0532(4) 0.0492(10) Uani 1 1 d . . .
H16 H 0.7702 -0.0590 -0.1401 0.059 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
Os1 0.04543(9) 0.03357(9) 0.02453(8) 0.00672(5) -0.01357(6) -0.02407(7)
Cl1 0.0441(5) 0.0412(5) 0.0321(4) 0.0044(4) -0.0167(4) -0.0218(4)
Cl2 0.0531(5) 0.0432(5) 0.0275(4) 0.0046(4) -0.0108(4) -0.0275(4)
Cl3 0.0617(6) 0.0382(5) 0.0405(5) 0.0059(4) -0.0155(4) -0.0318(4)
N1 0.0533(18) 0.0408(18) 0.0281(15) 0.0084(13) -0.0128(13) -0.0255(15)
N2 0.0447(16) 0.0332(16) 0.0274(14) 0.0072(12) -0.0128(12) -0.0261(14)
N3 0.0571(19) 0.0399(17) 0.0309(15) 0.0096(13) -0.0186(14) -0.0335(15)
N4 0.0492(17) 0.0380(17) 0.0241(14) 0.0063(12) -0.0126(13) -0.0259(14)
N5 0.0470(18) 0.058(2) 0.0278(16) 0.0123(14) -0.0144(14) -0.0261(16)
C1 0.051(2) 0.040(2) 0.0281(18) 0.0082(15) -0.0147(16) -0.0312(18)
C2 0.077(3) 0.037(2) 0.054(2) 0.0125(18) -0.029(2) -0.036(2)
C3 0.063(2) 0.048(2) 0.0252(17) 0.0145(15) -0.0230(17) -0.0389(19)
C4 0.052(2) 0.050(2) 0.0245(17) 0.0135(15) -0.0210(16) -0.0347(18)
C5 0.051(2) 0.062(3) 0.032(2) 0.0090(18) -0.0164(17) -0.032(2)
C6 0.055(2) 0.090(4) 0.037(2) 0.017(2) -0.0185(19) -0.049(2)
C7 0.073(3) 0.094(4) 0.037(2) 0.029(2) -0.029(2) -0.067(3)
C8 0.076(3) 0.070(3) 0.0309(19) 0.0221(18) -0.0279(19) -0.059(3)
C9 0.045(2) 0.043(2) 0.0337(19) 0.0099(16) -0.0155(16) -0.0228(17)
C10 0.071(3) 0.076(3) 0.033(2) 0.024(2) -0.019(2) -0.031(2)
C11 0.047(2) 0.051(2) 0.0282(19) 0.0081(16) -0.0162(16) -0.0228(18)
C12 0.0441(19) 0.043(2) 0.0278(18) 0.0047(15) -0.0141(15) -0.0227(17)
C13 0.056(2) 0.040(2) 0.032(2) 0.0033(16) -0.0141(17) -0.0177(18)
C14 0.063(3) 0.052(3) 0.045(2) 0.0076(19) -0.017(2) -0.020(2)
C15 0.060(3) 0.058(3) 0.041(2) -0.004(2) -0.013(2) -0.017(2)
C16 0.054(2) 0.064(3) 0.029(2) 0.0017(19) -0.0107(18) -0.025(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
Os1 Cl1 2.5793(9) . ?
Os1 Cl2 2.3526(8) . ?
Os1 Cl3 2.3389(9) . ?
Os1 N1 1.675(3) . ?
Os1 N2 2.085(3) . ?
Os1 N4 2.089(3) . ?
N2 C1 1.326(5) . ?
N2 C4 1.400(4) . ?
N3 C1 1.337(4) . ?
N3 C2 1.465(5) . ?
N3 C3 1.386(5) . ?
N4 C9 1.330(5) . ?
N4 C12 1.401(5) . ?
N5 C9 1.339(5) . ?
N5 C10 1.469(5) . ?
N5 C11 1.390(5) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.389(5) . ?
C3 C8 1.394(5) . ?
C4 C5 1.401(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.391(5) . ?
C11 C16 1.394(5) . ?
C12 C13 1.378(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(6) . ?
C16 H16 0.9500 . ?

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
Cl2 Os1 Cl1 85.80(3) . . ?
Cl3 Os1 Cl1 85.47(3) . . ?
Cl3 Os1 Cl2 89.37(3) . . ?
N1 Os1 Cl1 174.68(10) . . ?
N1 Os1 Cl2 96.30(10) . . ?
N1 Os1 Cl3 99.42(11) . . ?
N1 Os1 N2 92.79(13) . . ?
N1 Os1 N4 93.93(13) . . ?
N2 Os1 Cl1 82.31(8) . . ?
N2 Os1 Cl2 89.56(8) . . ?
N2 Os1 Cl3 167.78(8) . . ?
N2 Os1 N4 89.59(11) . . ?
N4 Os1 Cl1 83.98(8) . . ?
N4 Os1 Cl2 169.77(8) . . ?
N4 Os1 Cl3 89.31(8) . . ?
C1 N2 Os1 126.0(2) . . ?
C1 N2 C4 106.3(3) . . ?
C4 N2 Os1 127.5(2) . . ?
C1 N3 C2 125.7(3) . . ?
C1 N3 C3 107.3(3) . . ?
C3 N3 C2 127.0(3) . . ?
C9 N4 Os1 125.7(2) . . ?
C9 N4 C12 106.7(3) . . ?
C12 N4 Os1 127.5(2) . . ?
C9 N5 C10 125.9(4) . . ?
C9 N5 C11 107.7(3) . . ?
C11 N5 C10 126.3(3) . . ?
N2 C1 N3 112.2(3) . . ?
N2 C1 H1 123.9 . . ?
N3 C1 H1 123.9 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 C4 106.6(3) . . ?
N3 C3 C8 131.4(4) . . ?
C4 C3 C8 121.9(4) . . ?
N2 C4 C5 131.2(3) . . ?
C3 C4 N2 107.6(3) . . ?
C3 C4 C5 121.2(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 C4 116.3(4) . . ?
C6 C5 H5 121.8 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.1(4) . . ?
C8 C7 H7 118.9 . . ?
C3 C8 H8 121.8 . . ?
C7 C8 C3 116.4(4) . . ?
C7 C8 H8 121.8 . . ?
N4 C9 N5 111.5(3) . . ?
N4 C9 H9 124.2 . . ?
N5 C9 H9 124.2 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 106.4(3) . . ?
N5 C11 C16 131.2(3) . . ?
C12 C11 C16 122.4(4) . . ?
C11 C12 N4 107.6(3) . . ?
C13 C12 N4 131.7(3) . . ?
C13 C12 C11 120.6(3) . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.3(4) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 H16 121.9 . . ?
C15 C16 C11 116.3(4) . . ?
C15 C16 H16 121.9 . . ?

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
Os1 N2 C1 N3 175.9(2) . . . . ?
Os1 N2 C4 C3 -175.1(2) . . . . ?
Os1 N2 C4 C5 2.2(5) . . . . ?
Os1 N4 C9 N5 -177.0(2) . . . . ?
Os1 N4 C12 C11 176.6(2) . . . . ?
Os1 N4 C12 C13 -5.9(6) . . . . ?
Cl1 Os1 N2 C1 48.6(3) . . . . ?
Cl1 Os1 N2 C4 -137.2(3) . . . . ?
Cl1 Os1 N4 C9 41.0(3) . . . . ?
Cl1 Os1 N4 C12 -136.5(3) . . . . ?
Cl2 Os1 N2 C1 -37.3(3) . . . . ?
Cl2 Os1 N2 C4 137.0(3) . . . . ?
Cl2 Os1 N4 C9 44.0(6) . . . . ?
Cl2 Os1 N4 C12 -133.6(4) . . . . ?
Cl3 Os1 N2 C1 47.7(5) . . . . ?
Cl3 Os1 N2 C4 -138.1(3) . . . . ?
Cl3 Os1 N4 C9 126.5(3) . . . . ?
Cl3 Os1 N4 C12 -51.0(3) . . . . ?
N1 Os1 N2 C1 -133.6(3) . . . . ?
N1 Os1 N2 C4 40.7(3) . . . . ?
N1 Os1 N4 C9 -134.1(3) . . . . ?
N1 Os1 N4 C12 48.4(3) . . . . ?
N2 Os1 N4 C9 -41.3(3) . . . . ?
N2 Os1 N4 C12 141.1(3) . . . . ?
N2 C4 C5 C6 -175.8(3) . . . . ?
N3 C3 C4 N2 -0.7(4) . . . . ?
N3 C3 C4 C5 -178.3(3) . . . . ?
N3 C3 C8 C7 176.9(3) . . . . ?
N4 Os1 N2 C1 132.5(3) . . . . ?
N4 Os1 N2 C4 -53.2(3) . . . . ?
N4 C12 C13 C14 -179.3(4) . . . . ?
N5 C11 C12 N4 1.3(4) . . . . ?
N5 C11 C12 C13 -176.6(3) . . . . ?
N5 C11 C16 C15 178.2(4) . . . . ?
C1 N2 C4 C3 0.0(4) . . . . ?
C1 N2 C4 C5 177.4(4) . . . . ?
C1 N3 C3 C4 1.1(4) . . . . ?
C1 N3 C3 C8 -175.6(4) . . . . ?
C2 N3 C1 N2 178.3(3) . . . . ?
C2 N3 C3 C4 -178.3(3) . . . . ?
C2 N3 C3 C8 4.9(6) . . . . ?
C3 N3 C1 N2 -1.2(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 N2 C1 N3 0.7(4) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C3 -0.1(6) . . . . ?
C8 C3 C4 N2 176.4(3) . . . . ?
C8 C3 C4 C5 -1.3(5) . . . . ?
C9 N4 C12 C11 -1.4(4) . . . . ?
C9 N4 C12 C13 176.1(4) . . . . ?
C9 N5 C11 C12 -0.7(4) . . . . ?
C9 N5 C11 C16 178.4(4) . . . . ?
C10 N5 C9 N4 -179.1(4) . . . . ?
C10 N5 C11 C12 178.3(4) . . . . ?
C10 N5 C11 C16 -2.7(7) . . . . ?
C11 N5 C9 N4 -0.1(4) . . . . ?
C11 C12 C13 C14 -2.1(6) . . . . ?
C12 N4 C9 N5 0.9(4) . . . . ?
C12 C11 C16 C15 -2.9(6) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C14 C15 C16 C11 -0.5(7) . . . . ?
C16 C11 C12 N4 -177.9(3) . . . . ?
C16 C11 C12 C13 4.3(6) . . . . ?