#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/74/4077437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4077437
loop_
_publ_author_name
'Lee, Kwangyeol'
'Choi, Zel-Ho'
'Cho, Youn-Jaung'
'Song, Hyunjoon'
'Park, Joon T.'
_publ_section_title
;
 Reversible Interconversion between μ,η2:η2- and μ3,η2:η2:η2-C60on
 a Carbido Pentaosmium Cluster Framework
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5564
_journal_paper_doi               10.1021/om010695s
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C98.5 H22 N O11 Os5 P S'
_chemical_formula_weight         2409.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.62(6)
_cell_angle_beta                 99.09(3)
_cell_angle_gamma                98.49(3)
_cell_formula_units_Z            2
_cell_length_a                   9.970(3)
_cell_length_b                   17.383(6)
_cell_length_c                   21.365(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3519(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.818
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7135
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    9.119
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2238
_refine_diff_density_max         5.886
_refine_diff_density_min         -5.758
_refine_diff_density_rms         0.687
_refine_ls_extinction_coef       0.00004(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.1696
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1487P)²+1592.5425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4094
_refine_ls_wR_factor_ref         0.4238
_reflns_number_gt                6164
_reflns_number_total             7072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010695s.cif
_cod_data_source_block           ther_(compound_4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+1592.5425P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+1592.5425P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3519(2)
_cod_original_formula_sum        'C98.50 H22 N O11 Os5 P S'
_cod_database_code               4077437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
Os1 Os 0.4663(2) 0.57377(14) 0.39427(12) 0.0262(8) Uani 1 d .
Os2 Os 0.5162(2) 0.55264(14) 0.26413(13) 0.0283(8) Uani 1 d .
Os3 Os 0.2381(2) 0.51320(14) 0.28584(12) 0.0244(8) Uani 1 d .
Os4 Os 0.2643(3) 0.66887(14) 0.36552(13) 0.0288(8) Uani 1 d .
Os5 Os 0.5459(3) 0.71094(14) 0.34582(13) 0.0288(8) Uani 1 d .
C100 C 0.400(6) 0.606(4) 0.297(3) 0.033(16) Uiso 1 d .
C1A C 0.641(7) 0.534(4) 0.400(3) 0.040(17) Uiso 1 d .
O1A O 0.735(5) 0.513(3) 0.416(2) 0.052(13) Uiso 1 d .
C1B C 0.3896 0.4902 0.4379 0.050 Uiso 1 d .
O1B O 0.3074 0.4411 0.4432 0.081(18) Uiso 1 d .
C1C C 0.494(10) 0.641(6) 0.472(5) 0.08(3) Uiso 1 d .
O1C O 0.502(6) 0.681(4) 0.527(3) 0.076(17) Uiso 1 d .
C2A C 0.707(7) 0.556(4) 0.272(3) 0.035(16) Uiso 1 d .
O2A O 0.828(5) 0.563(3) 0.289(2) 0.055(13) Uiso 1 d .
C2B C 0.515(6) 0.582(4) 0.206(3) 0.026(14) Uiso 1 d .
O2B O 0.522(7) 0.605(4) 0.140(3) 0.086(19) Uiso 1 d .
C3A C 0.092(7) 0.480(4) 0.326(3) 0.037(16) Uiso 1 d .
O3A O 0.004(5) 0.448(3) 0.348(2) 0.055(13) Uiso 1 d .
C3B C 0.110(8) 0.525(5) 0.221(3) 0.050(19) Uiso 1 d .
O3B O 0.024(5) 0.540(3) 0.179(2) 0.056(13) Uiso 1 d .
C4A C 0.298(9) 0.772(5) 0.423(4) 0.06(2) Uiso 1 d .
O4A O 0.310(5) 0.831(3) 0.458(2) 0.053(13) Uiso 1 d .
C4B C 0.149(7) 0.696(4) 0.307(3) 0.046(18) Uiso 1 d .
O4B O 0.047(6) 0.717(3) 0.275(3) 0.070(16) Uiso 1 d .
C5A C 0.749(8) 0.709(5) 0.355(4) 0.05(2) Uiso 1 d .
O5A O 0.863(6) 0.724(4) 0.362(3) 0.073(16) Uiso 1 d .
C5B C 0.583(6) 0.794(4) 0.426(3) 0.032(15) Uiso 1 d .
O5B O 0.619(5) 0.833(3) 0.473(2) 0.046(12) Uiso 1 d .
P P 0.524(2) 0.8030(10) 0.2794(10) 0.043(5) Uani 1 d .
C101 C 0.682(4) 0.848(3) 0.255(2) 0.028(14) Uiso 1 d G
C102 C 0.719(5) 0.928(2) 0.257(2) 0.049(19) Uiso 1 d G
H102 H 0.6716 0.9649 0.2772 0.059 Uiso 1 calc R
C103 C 0.827(5) 0.954(2) 0.228(3) 0.07(2) Uiso 1 d G
H103 H 0.8522 1.0081 0.2287 0.085 Uiso 1 calc R
C104 C 0.899(5) 0.899(3) 0.197(2) 0.09(3) Uiso 1 d G
H104 H 0.9711 0.9166 0.1778 0.108 Uiso 1 calc R
C105 C 0.862(5) 0.819(3) 0.196(2) 0.06(2) Uiso 1 d G
H105 H 0.9094 0.7819 0.1755 0.068 Uiso 1 calc R
C106 C 0.754(5) 0.793(2) 0.225(2) 0.06(2) Uiso 1 d G
H106 H 0.7288 0.7387 0.2239 0.070 Uiso 1 calc R
C201 C 0.399(4) 0.778(2) 0.2028(16) 0.022(13) Uiso 1 d G
C202 C 0.403(4) 0.828(2) 0.159(2) 0.049(19) Uiso 1 d G
H202 H 0.4705 0.8737 0.1688 0.058 Uiso 1 calc R
C203 C 0.305(5) 0.809(3) 0.102(2) 0.08(3) Uiso 1 d G
H203 H 0.3073 0.8424 0.0728 0.097 Uiso 1 calc R
C204 C 0.203(5) 0.741(3) 0.0878(18) 0.07(2) Uiso 1 d G
H204 H 0.1381 0.7282 0.0493 0.086 Uiso 1 calc R
C205 C 0.200(4) 0.691(2) 0.131(2) 0.052(19) Uiso 1 d G
H205 H 0.1320 0.6452 0.1217 0.062 Uiso 1 calc R
C206 C 0.298(4) 0.710(2) 0.1887(18) 0.040(17) Uiso 1 d G
H206 H 0.2952 0.6765 0.2177 0.048 Uiso 1 calc R
C301 C 0.458(5) 0.894(3) 0.322(2) 0.051(19) Uiso 1 d G
C302 C 0.319(5) 0.897(3) 0.306(2) 0.06(2) Uiso 1 d G
H302 H 0.2628 0.8604 0.2706 0.076 Uiso 1 calc R
C303 C 0.263(4) 0.955(3) 0.343(3) 0.10(3) Uiso 1 d G
H303 H 0.1698 0.9569 0.3326 0.123 Uiso 1 calc R
C304 C 0.347(5) 1.010(3) 0.397(2) 0.05(2) Uiso 1 d G
H304 H 0.3097 1.0485 0.4216 0.065 Uiso 1 calc R
C305 C 0.486(5) 1.007(3) 0.4129(19) 0.07(2) Uiso 1 d G
H305 H 0.5424 1.0436 0.4486 0.086 Uiso 1 calc R
C306 C 0.542(4) 0.949(3) 0.376(2) 0.038(16) Uiso 1 d G
H306 H 0.6354 0.9471 0.3866 0.046 Uiso 1 calc R
C401 C 0.014(6) 0.707(3) 0.552(2) 0.050(19) Uiso 1 d G
C402 C -0.113(5) 0.732(3) 0.548(3) 0.08(3) Uiso 1 d G
H402 H -0.1939 0.6958 0.5277 0.093 Uiso 1 calc R
C403 C -0.118(5) 0.811(4) 0.575(3) 0.09(3) Uiso 1 d G
H403 H -0.2031 0.8277 0.5722 0.104 Uiso 1 calc R
C404 C 0.002(7) 0.865(3) 0.606(3) 0.09(3) Uiso 1 d G
H404 H -0.0013 0.9177 0.6235 0.106 Uiso 1 calc R
C405 C 0.129(5) 0.840(3) 0.610(3) 0.07(3) Uiso 1 d G
H405 H 0.2099 0.8757 0.6304 0.089 Uiso 1 calc R
C406 C 0.134(5) 0.761(3) 0.583(3) 0.09(3) Uiso 1 d G
H406 H 0.2191 0.7438 0.5859 0.107 Uiso 1 calc R
C407 C 0.022(9) 0.620(5) 0.518(4) 0.06(2) Uiso 1 d .
H40A H 0.0784 0.5965 0.5472 0.076 Uiso 1 calc R
H40B H -0.0702 0.5871 0.5056 0.076 Uiso 1 calc R
N N 0.080(5) 0.620(3) 0.460(2) 0.038(13) Uiso 1 d .
C C 0.147(8) 0.635(4) 0.423(3) 0.050 Uiso 1 d .
C1 C 0.520(8) 0.420(5) 0.241(4) 0.06(2) Uiso 1 d .
C2 C 0.421(3) 0.441(4) 0.196(2) 0.042(17) Uiso 1 d D
C3 C 0.282(4) 0.414(5) 0.205(3) 0.06(2) Uiso 1 d D
C4 C 0.247(3) 0.387(2) 0.261(3) 0.050 Uiso 1 d D
C5 C 0.363(6) 0.358(4) 0.303(3) 0.050 Uiso 1 d D
C6 C 0.488(7) 0.374(4) 0.293(3) 0.041(17) Uiso 1 d .
C7 C 0.583(9) 0.317(5) 0.301(4) 0.06(2) Uiso 1 d .
C8 C 0.672(8) 0.323(5) 0.253(4) 0.06(2) Uiso 1 d .
C9 C 0.643(9) 0.377(6) 0.216(4) 0.07(3) Uiso 1 d D
C10 C 0.639(3) 0.368(3) 0.151(3) 0.07(3) Uiso 1 d D
C11 C 0.524(4) 0.380(3) 0.104(2) 0.028(14) Uiso 1 d D
C12 C 0.421(4) 0.412(4) 0.128(3) 0.06(2) Uiso 1 d D
C13 C 0.282(5) 0.389(6) 0.091(4) 0.08(3) Uiso 1 d D
C14 C 0.199(8) 0.384(5) 0.140(3) 0.07(2) Uiso 1 d D
C15 C 0.081(7) 0.324(2) 0.128(2) 0.05(2) Uiso 1 d D
C16 C 0.054(7) 0.291(3) 0.183(3) 0.06(2) Uiso 1 d D
C17 C 0.130(6) 0.312(3) 0.241(3) 0.043(17) Uiso 1 d D
C18 C 0.162(6) 0.250(4) 0.282(3) 0.049(19) Uiso 1 d D
C19 C 0.314(6) 0.277(4) 0.320(4) 0.07(2) Uiso 1 d D
C20 C 0.410(8) 0.221(5) 0.324(4) 0.05(2) Uiso 1 d .
C21 C 0.537(8) 0.245(5) 0.314(3) 0.051(19) Uiso 1 d .
C22 C 0.579(8) 0.166(5) 0.280(4) 0.06(2) Uiso 1 d .
C23 C 0.650(6) 0.1749(17) 0.236(3) 0.07(2) Uiso 1 d D
C24 C 0.714(7) 0.245(3) 0.217(3) 0.047(18) Uiso 1 d D
C25 C 0.698(10) 0.233(5) 0.147(3) 0.10(3) Uiso 1 d D
C26 C 0.674(6) 0.294(3) 0.120(3) 0.07(2) Uiso 1 d D
C27 C 0.591(6) 0.269(5) 0.054(3) 0.08(3) Uiso 1 d D
C28 C 0.494(8) 0.322(4) 0.042(3) 0.08(3) Uiso 1 d D
C29 C 0.343(8) 0.296(5) 0.013(4) 0.05(2) Uiso 1 d .
C30 C 0.240(6) 0.326(4) 0.035(3) 0.031(15) Uiso 1 d .
C31 C 0.120(7) 0.268(4) 0.028(3) 0.047(18) Uiso 1 d .
C32 C 0.044(6) 0.263(3) 0.067(2) 0.039(16) Uiso 1 d D
C33 C -0.004(9) 0.191(4) 0.088(3) 0.08(3) Uiso 1 d D
C34 C 0.000(7) 0.206(3) 0.158(2) 0.037(16) Uiso 1 d D
C35 C 0.028(4) 0.150(2) 0.184(3) 0.043(17) Uiso 1 d D
C36 C 0.116(4) 0.172(5) 0.248(3) 0.08(3) Uiso 1 d D
C37 C 0.206(9) 0.117(4) 0.259(4) 0.08(3) Uiso 1 d D
C38 C 0.341(12) 0.142(7) 0.293(5) 0.10(3) Uiso 1 d .
C39 C 0.450(9) 0.107(5) 0.269(4) 0.06(2) Uiso 1 d .
C40 C 0.427(7) 0.050(4) 0.209(3) 0.042(17) Uiso 1 d .
C41 C 0.509(7) 0.053(4) 0.161(3) 0.049(19) Uiso 1 d .
C42 C 0.634(8) 0.113(3) 0.177(2) 0.05(2) Uiso 1 d D
C43 C 0.650(10) 0.148(5) 0.122(3) 0.08(3) Uiso 1 d D
C44 C 0.567(4) 0.1258(18) 0.068(4) 0.08(3) Uiso 1 d D
C45 C 0.542(3) 0.175(6) 0.022(4) 0.09(3) Uiso 1 d D
C46 C 0.395(5) 0.159(4) -0.006(3) 0.050 Uiso 1 d D
C47 C 0.308(8) 0.207(5) -0.018(3) 0.050 Uiso 1 d .
C48 C 0.168(10) 0.200(6) -0.012(4) 0.08(3) Uiso 1 d .
C49 C 0.118(3) 0.117(3) 0.004(3) 0.09(3) Uiso 1 d D
C50 C 0.039(6) 0.117(4) 0.057(3) 0.032(15) Uiso 1 d D
C51 C 0.072(4) 0.059(4) 0.096(4) 0.06(2) Uiso 1 d D
C52 C 0.074(7) 0.077(3) 0.158(3) 0.052(19) Uiso 1 d D
C53 C 0.178(8) 0.053(5) 0.201(3) 0.06(2) Uiso 1 d D
C54 C 0.293(9) 0.023(5) 0.171(4) 0.07(2) Uiso 1 d .
C55 C 0.285(3) 0.010(4) 0.105(3) 0.044(18) Uiso 1 d D
C56 C 0.428(4) 0.029(5) 0.097(4) 0.07(2) Uiso 1 d D
C57 C 0.453(6) 0.058(5) 0.049(4) 0.09(3) Uiso 1 d D
C58 C 0.349(9) 0.079(4) 0.003(4) 0.07(2) Uiso 1 d D
C59 C 0.216(7) 0.062(4) 0.011(4) 0.06(2) Uiso 1 d D
C60 C 0.184(8) 0.030(5) 0.066(4) 0.08(3) Uiso 1 d D
S S 0.972(7) 0.924(4) 0.442(3) 0.22(2) Uiso 1 d .
C900 C 1.0000 1.0000 0.5000 0.05(3) Uiso 1 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C1C Os1 C1A 100(4) .
C1C Os1 C1B 86(3) .
C1A Os1 C1B 89.9(19) .
C1C Os1 C100 125(3) .
C1A Os1 C100 113(3) .
C1B Os1 C100 134.3(15) .
C1C Os1 Os5 86(3) .
C1A Os1 Os5 98.8(19) .
C1B Os1 Os5 169.15(14) .
C100 Os1 Os5 47.3(15) .
C1C Os1 Os4 81(3) .
C1A Os1 Os4 160.2(19) .
C1B Os1 Os4 109.90(11) .
C100 Os1 Os4 53.1(18) .
Os5 Os1 Os4 61.47(9) .
C1C Os1 Os2 146(3) .
C1A Os1 Os2 76.7(19) .
C1B Os1 Os2 128.00(12) .
C100 Os1 Os2 37.5(18) .
Os5 Os1 Os2 60.93(10) .
Os4 Os1 Os2 90.62(11) .
C1C Os1 Os3 136(3) .
C1A Os1 Os3 123.4(19) .
C1B Os1 Os3 89.23(10) .
C100 Os1 Os3 45.1(15) .
Os5 Os1 Os3 91.28(10) .
Os4 Os1 Os3 59.40(9) .
Os2 Os1 Os3 60.41(9) .
C2B Os2 C100 98(3) .
C2B Os2 C2A 89(3) .
C100 Os2 C2A 140(3) .
C2B Os2 C2 83(3) .
C100 Os2 C2 114(2) .
C2A Os2 C2 105(2) .
C2B Os2 C1 110(3) .
C100 Os2 C1 132(3) .
C2A Os2 C1 80(3) .
C2 Os2 C1 37(2) .
C2B Os2 Os1 149(3) .
C100 Os2 Os1 53.1(19) .
C2A Os2 Os1 105.2(19) .
C2 Os2 Os1 117.5(13) .
C1 Os2 Os1 100.2(19) .
C2B Os2 Os3 111(2) .
C100 Os2 Os3 45(2) .
C2A Os2 Os3 159.3(19) .
C2 Os2 Os3 72.9(9) .
C1 Os2 Os3 88(2) .
Os1 Os2 Os3 60.11(9) .
C2B Os2 Os5 93(2) .
C100 Os2 Os5 46.7(19) .
C2A Os2 Os5 94(2) .
C2 Os2 Os5 159.9(10) .
C1 Os2 Os5 156.6(19) .
Os1 Os2 Os5 59.20(9) .
Os3 Os2 Os5 90.11(11) .
C3B Os3 C3A 88(3) .
C3B Os3 C100 105(3) .
C3A Os3 C100 141(3) .
C3B Os3 C4 104(3) .
C3A Os3 C4 84(2) .
C100 Os3 C4 126(2) .
C3B Os3 C3 83(3) .
C3A Os3 C3 115(2) .
C100 Os3 C3 104(2) .
C4 Os3 C3 37(2) .
C3B Os3 Os4 96(2) .
C3A Os3 Os4 88(2) .
C100 Os3 Os4 54.7(19) .
C4 Os3 Os4 158.0(16) .
C3 Os3 Os4 157.7(14) .
C3B Os3 Os1 153(2) .
C3A Os3 Os1 102.9(18) .
C100 Os3 Os1 52.1(16) .
C4 Os3 Os1 102.0(11) .
C3 Os3 Os1 113.6(11) .
Os4 Os3 Os1 59.91(10) .
C3B Os3 Os2 112(2) .
C3A Os3 Os2 160.1(19) .
C100 Os3 Os2 37(2) .
C4 Os3 Os2 90.1(9) .
C3 Os3 Os2 69.5(10) .
Os4 Os3 Os2 90.38(10) .
Os1 Os3 Os2 59.49(9) .
C4B Os4 C4A 93(3) .
C4B Os4 C 103(3) .
C4A Os4 C 86(3) .
C4B Os4 C100 99(3) .
C4A Os4 C100 132(3) .
C Os4 C100 135(3) .
C4B Os4 Os3 92(2) .
C4A Os4 Os3 175(3) .
C Os4 Os3 95(2) .
C100 Os4 Os3 45.4(14) .
C4B Os4 Os1 148(2) .
C4A Os4 Os1 114(3) .
C Os4 Os1 96(2) .
C100 Os4 Os1 51.0(14) .
Os3 Os4 Os1 60.68(9) .
C4B Os4 Os5 110(2) .
C4A Os4 Os5 86(3) .
C Os4 Os5 146(2) .
C100 Os4 Os5 45.9(14) .
Os3 Os4 Os5 90.59(10) .
Os1 Os4 Os5 59.01(8) .
C5B Os5 C5A 90(3) .
C5B Os5 C100 140(3) .
C5A Os5 C100 120(3) .
C5B Os5 P 92.9(18) .
C5A Os5 P 101(2) .
C100 Os5 P 105.9(16) .
C5B Os5 Os1 100.3(17) .
C5A Os5 Os1 98(2) .
C100 Os5 Os1 52.5(16) .
P Os5 Os1 156.9(5) .
C5B Os5 Os2 157.8(18) .
C5A Os5 Os2 84(2) .
C100 Os5 Os2 36.8(19) .
P Os5 Os2 109.2(5) .
Os1 Os5 Os2 59.87(9) .
C5B Os5 Os4 88.6(18) .
C5A Os5 Os4 157(2) .
C100 Os5 Os4 53.1(19) .
P Os5 Os4 102.4(5) .
Os1 Os5 Os4 59.53(9) .
Os2 Os5 Os4 88.92(10) .
Os2 C100 Os3 99(3) .
Os2 C100 Os5 97(3) .
Os3 C100 Os5 157(3) .
Os2 C100 Os1 89(3) .
Os3 C100 Os1 83(2) .
Os5 C100 Os1 80.2(19) .
Os2 C100 Os4 165(3) .
Os3 C100 Os4 80(2) .
Os5 C100 Os4 81(2) .
Os1 C100 Os4 75.9(19) .
O1A C1A Os1 165(6) .
O1B C1B Os1 153.76(7) .
O1C C1C Os1 172(8) .
O2A C2A Os2 168(6) .
O2B C2B Os2 173(5) .
O3A C3A Os3 170(6) .
O3B C3B Os3 175(7) .
O4A C4A Os4 176(8) .
O4B C4B Os4 166(6) .
O5A C5A Os5 166(8) .
O5B C5B Os5 168(6) .
C201 P C101 102(2) .
C201 P C301 98(2) .
C101 P C301 104(2) .
C201 P Os5 121.6(14) .
C101 P Os5 117.3(17) .
C301 P Os5 111.0(17) .
C102 C101 C106 120.0 .
C102 C101 P 124(3) .
C106 C101 P 115(3) .
C101 C102 C103 120.0 .
C102 C103 C104 120.0 .
C105 C104 C103 120.0 .
C106 C105 C104 120.0 .
C105 C106 C101 120.0 .
C202 C201 C206 120.0 .
C202 C201 P 121(2) .
C206 C201 P 119(2) .
C201 C202 C203 120.0 .
C202 C203 C204 120.0 .
C205 C204 C203 120.0 .
C204 C205 C206 120.0 .
C205 C206 C201 120.0 .
C302 C301 C306 120.0 .
C302 C301 P 118(3) .
C306 C301 P 121(3) .
C301 C302 C303 120.0 .
C304 C303 C302 120.00(7) .
C303 C304 C305 120.0 .
C304 C305 C306 120.0 .
C305 C306 C301 120.0 .
C402 C401 C406 120.00(6) .
C402 C401 C407 120(5) .
C406 C401 C407 120(5) .
C403 C402 C401 120.00(9) .
C402 C403 C404 120.00(9) .
C405 C404 C403 120.0 .
C404 C405 C406 120.00(7) .
C405 C406 C401 120.00(6) .
N C407 C401 110(6) .
C N C407 165(7) .
N C Os4 175(6) .
C2 C1 C6 125(6) .
C2 C1 C9 120(6) .
C6 C1 C9 100(6) .
C2 C1 Os2 67(4) .
C6 C1 Os2 117(5) .
C9 C1 Os2 127(5) .
C1 C2 C12 117(5) .
C1 C2 C3 112(5) .
C12 C2 C3 106(4) .
C1 C2 Os2 76(4) .
C12 C2 Os2 131(4) .
C3 C2 Os2 112(4) .
C4 C3 C14 124(4) .
C4 C3 C2 125(4) .
C14 C3 C2 106(5) .
C4 C3 Os3 65(3) .
C14 C3 Os3 125(5) .
C2 C3 Os3 106(4) .
C3 C4 C17 111(5) .
C3 C4 C5 117(4) .
C17 C4 C5 102(4) .
C3 C4 Os3 77(4) .
C17 C4 Os3 131(3) .
C5 C4 Os3 117(3) .
C6 C5 C19 119(5) .
C6 C5 C4 118(5) .
C19 C5 C4 113(4) .
C5 C6 C7 120(6) .
C5 C6 C1 121(6) .
C7 C6 C1 111(6) .
C21 C7 C8 121(8) .
C21 C7 C6 120(7) .
C8 C7 C6 106(7) .
C9 C8 C7 113(8) .
C9 C8 C24 117(7) .
C7 C8 C24 119(6) .
C8 C9 C10 127(8) .
C8 C9 C1 109(7) .
C10 C9 C1 113(6) .
C9 C10 C26 114(6) .
C9 C10 C11 126(5) .
C26 C10 C11 104(4) .
C12 C11 C28 121(5) .
C12 C11 C10 118(4) .
C28 C11 C10 114(5) .
C11 C12 C2 125(4) .
C11 C12 C13 119(5) .
C2 C12 C13 111(4) .
C30 C13 C12 124(7) .
C30 C13 C14 114(6) .
C12 C13 C14 103(5) .
C15 C14 C13 120(6) .
C15 C14 C3 121(6) .
C13 C14 C3 112(6) .
C14 C15 C32 121(5) .
C14 C15 C16 116(5) .
C32 C15 C16 111(4) .
C17 C16 C34 116(5) .
C17 C16 C15 126(5) .
C34 C16 C15 107(4) .
C16 C17 C18 123(4) .
C16 C17 C4 121(4) .
C18 C17 C4 111(4) .
C36 C18 C17 113(5) .
C36 C18 C19 120(5) .
C17 C18 C19 108(5) .
C20 C19 C18 123(6) .
C20 C19 C5 119(6) .
C18 C19 C5 104(5) .
C21 C20 C38 118(9) .
C21 C20 C19 116(7) .
C38 C20 C19 110(8) .
C20 C21 C7 125(8) .
C20 C21 C22 104(7) .
C7 C21 C22 122(7) .
C23 C22 C39 125(7) .
C23 C22 C21 114(6) .
C39 C22 C21 102(7) .
C22 C23 C42 121(5) .
C22 C23 C24 133(6) .
C42 C23 C24 102(5) .
C25 C24 C23 112(6) .
C25 C24 C8 115(6) .
C23 C24 C8 112(5) .
C26 C25 C24 119(7) .
C26 C25 C43 129(6) .
C24 C25 C43 105(6) .
C25 C26 C27 114(6) .
C25 C26 C10 127(6) .
C27 C26 C10 107(5) .
C28 C27 C26 113(6) .
C28 C27 C45 118(4) .
C26 C27 C45 119(6) .
C27 C28 C11 101(5) .
C27 C28 C29 126(6) .
C11 C28 C29 114(6) .
C30 C29 C28 127(6) .
C30 C29 C47 114(6) .
C28 C29 C47 111(7) .
C29 C30 C13 115(6) .
C29 C30 C31 114(6) .
C13 C30 C31 121(6) .
C32 C31 C30 127(7) .
C32 C31 C48 126(7) .
C30 C31 C48 97(6) .
C31 C32 C15 116(5) .
C31 C32 C33 126(6) .
C15 C32 C33 104(4) .
C34 C33 C32 112(5) .
C34 C33 C50 118(5) .
C32 C33 C50 116(5) .
C35 C34 C33 115(5) .
C35 C34 C16 127(5) .
C33 C34 C16 106(5) .
C34 C35 C52 130(6) .
C34 C35 C36 117(5) .
C52 C35 C36 100(5) .
C18 C36 C37 117(4) .
C18 C36 C35 124(6) .
C37 C36 C35 113(6) .
C38 C37 C53 119(8) .
C38 C37 C36 121(7) .
C53 C37 C36 108(6) .
C37 C38 C20 129(10) .
C37 C38 C39 119(9) .
C20 C38 C39 103(9) .
C40 C39 C38 122(8) .
C40 C39 C22 113(7) .
C38 C39 C22 112(8) .
C41 C40 C54 102(6) .
C41 C40 C39 125(6) .
C54 C40 C39 121(8) .
C40 C41 C42 117(6) .
C40 C41 C56 112(6) .
C42 C41 C56 122(6) .
C41 C42 C23 117(6) .
C41 C42 C43 110(6) .
C23 C42 C43 111(6) .
C44 C43 C25 117(6) .
C44 C43 C42 123(7) .
C25 C43 C42 107(6) .
C43 C44 C57 127(7) .
C43 C44 C45 126(5) .
C57 C44 C45 106(6) .
C46 C45 C44 109(5) .
C46 C45 C27 109(6) .
C44 C45 C27 112(6) .
C47 C46 C58 123(5) .
C47 C46 C45 131(6) .
C58 C46 C45 103(6) .
C46 C47 C48 128(7) .
C46 C47 C29 122(6) .
C48 C47 C29 94(7) .
C47 C48 C31 120(8) .
C47 C48 C49 110(7) .
C31 C48 C49 113(7) .
C59 C49 C50 108(5) .
C59 C49 C48 119(5) .
C50 C49 C48 118(5) .
C33 C50 C51 120(5) .
C33 C50 C49 121(4) .
C51 C50 C49 113(5) .
C52 C51 C50 119(6) .
C52 C51 C60 125(5) .
C50 C51 C60 101(5) .
C51 C52 C35 118(5) .
C51 C52 C53 118(5) .
C35 C52 C53 116(5) .
C37 C53 C52 103(6) .
C37 C53 C54 121(7) .
C52 C53 C54 116(6) .
C55 C54 C40 115(7) .
C55 C54 C53 120(7) .
C40 C54 C53 116(7) .
C54 C55 C60 121(7) .
C54 C55 C56 105(6) .
C60 C55 C56 120(6) .
C57 C56 C55 120(7) .
C57 C56 C41 125(6) .
C55 C56 C41 105(6) .
C56 C57 C44 112(7) .
C56 C57 C58 124(7) .
C44 C57 C58 106(6) .
C59 C58 C57 117(6) .
C59 C58 C46 116(6) .
C57 C58 C46 111(6) .
C58 C59 C60 120(6) .
C58 C59 C49 123(5) .
C60 C59 C49 103(6) .
C55 C60 C59 119(5) .
C55 C60 C51 118(5) .
C59 C60 C51 115(6) .
S C900 S 180.00(3) 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1C 1.78(10) .
Os1 C1A 1.96(8) .
Os1 C1B 2.002(2) .
Os1 C100 2.29(6) .
Os1 Os5 2.843(3) .
Os1 Os4 2.858(4) .
Os1 Os2 2.862(4) .
Os1 Os3 2.880(4) .
Os2 C2B 1.43(5) .
Os2 C100 1.74(7) .
Os2 C2A 1.87(7) .
Os2 C2 2.16(6) .
Os2 C1 2.27(8) .
Os2 Os3 2.889(3) .
Os2 Os5 2.893(4) .
Os3 C3B 1.80(7) .
Os3 C3A 1.87(7) .
Os3 C100 2.06(6) .
Os3 C4 2.17(4) .
Os3 C3 2.33(8) .
Os3 Os4 2.843(4) .
Os4 C4B 1.75(7) .
Os4 C4A 1.91(9) .
Os4 C 1.94(8) .
Os4 C100 2.36(7) .
Os4 Os5 2.914(3) .
Os5 C5B 1.94(6) .
Os5 C5A 2.01(8) .
Os5 C100 2.12(6) .
Os5 P 2.354(19) .
C1A O1A 1.09(7) .
C1B O1B 1.1290(4) .
C1C O1C 1.23(10) .
C2A O2A 1.18(7) .
C2B O2B 1.55(8) .
C3A O3A 1.19(7) .
C3B O3B 1.22(8) .
C4A O4A 1.12(9) .
C4B O4B 1.27(8) .
C5A O5A 1.10(8) .
C5B O5B 1.07(7) .
P C201 1.83(3) .
P C101 1.85(4) .
P C301 1.92(4) .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C401 C402 1.3900 .
C401 C406 1.3900(13) .
C401 C407 1.56(9) .
C402 C403 1.3900 .
C403 C404 1.3900(15) .
C404 C405 1.3900 .
C405 C406 1.3900 .
C407 N 1.43(9) .
N C 1.16(8) .
C1 C2 1.40(9) .
C1 C6 1.54(10) .
C1 C9 1.63(12) .
C2 C12 1.45(4) .
C2 C3 1.45(4) .
C3 C4 1.45(9) .
C3 C14 1.45(4) .
C4 C17 1.55(3) .
C4 C5 1.55(3) .
C5 C6 1.29(9) .
C5 C19 1.55(3) .
C6 C7 1.48(11) .
C7 C21 1.37(11) .
C7 C8 1.47(11) .
C8 C9 1.38(11) .
C8 C24 1.56(10) .
C9 C10 1.36(6) .
C10 C26 1.4550(16) .
C10 C11 1.4550(12) .
C11 C12 1.36(6) .
C11 C28 1.4550(18) .
C12 C13 1.45(4) .
C13 C30 1.40(10) .
C13 C14 1.45(4) .
C14 C15 1.40(9) .
C15 C32 1.4550(18) .
C15 C16 1.4550(16) .
C16 C17 1.30(8) .
C16 C34 1.4550(13) .
C17 C18 1.55(3) .
C18 C36 1.37(10) .
C18 C19 1.55(3) .
C19 C20 1.46(11) .
C20 C21 1.34(10) .
C20 C38 1.41(13) .
C21 C22 1.58(11) .
C22 C23 1.27(9) .
C22 C39 1.47(11) .
C23 C42 1.4550(18) .
C23 C24 1.4550(16) .
C24 C25 1.4550(16) .
C25 C26 1.34(10) .
C25 C43 1.4550(13) .
C26 C27 1.4550(17) .
C27 C28 1.4550(15) .
C27 C45 1.61(12) .
C28 C29 1.50(10) .
C29 C30 1.32(9) .
C29 C47 1.51(11) .
C30 C31 1.42(9) .
C31 C32 1.22(9) .
C31 C48 1.50(12) .
C32 C33 1.4550(16) .
C33 C34 1.4550(16) .
C33 C50 1.47(9) .
C34 C35 1.28(7) .
C35 C52 1.44(4) .
C35 C36 1.44(4) .
C36 C37 1.44(4) .
C37 C38 1.39(13) .
C37 C53 1.44(4) .
C38 C39 1.44(14) .
C39 C40 1.41(10) .
C40 C41 1.41(10) .
C40 C54 1.40(10) .
C41 C42 1.45(9) .
C41 C56 1.43(10) .
C42 C43 1.4550(17) .
C43 C44 1.25(10) .
C44 C57 1.45(4) .
C44 C45 1.45(4) .
C45 C46 1.45(4) .
C46 C47 1.33(10) .
C46 C58 1.45(4) .
C47 C48 1.42(12) .
C48 C49 1.58(11) .
C49 C59 1.47(4) .
C49 C50 1.47(4) .
C50 C51 1.47(4) .
C51 C52 1.30(9) .
C51 C60 1.47(4) .
C52 C53 1.44(4) .
C53 C54 1.50(12) .
C54 C55 1.37(10) .
C55 C60 1.33(9) .
C55 C56 1.4550(12) .
C56 C57 1.26(10) .
C57 C58 1.45(4) .
C58 C59 1.36(11) .
C59 C60 1.47(4) .
S C900 1.57(6) .
C900 S 1.57(6) 2_776
