#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:34:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178657 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/68/4076837.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_4076837
loop_
_publ_author_name
'Song, Hyunjoon'
'Lee, Chang H.'
'Lee, Kwangyeol'
'Park, Joon T.'
_publ_section_title
;
 Ligand-Induced Conversion of\pto\sC60&#x2212;Metal Cluster Complexes:
 Full Characterization of the\m3-\h1:\h2:\h1-C60Bonding Mode
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2514
_journal_paper_doi               10.1021/om020109a
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'Os3(CO)9(CNCH2Ph)(C60) 0.5CS2'
_chemical_formula_sum            'C155 H14 N2 O18 Os6 S2'
_chemical_formula_weight         3397.00
_chemical_name_common            Os3(CO)9(CNCH2C6H5)(C60)
_chemical_name_systematic
; 
Os3(CO)9(mu3-CNCH2C6H5)(mu3-eta1:eta2:eta1-C60) (2b)
;
_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                100.559(3)
_cell_angle_beta                 100.797(3)
_cell_angle_gamma                99.800(3)
_cell_formula_units_Z            2
_cell_length_a                   12.967(2)
_cell_length_b                   19.590(4)
_cell_length_c                   20.488(4)
_cell_measurement_temperature    233(2)
_cell_volume                     4911.7(16)
_computing_molecular_graphics    Ortep-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Simens SMART diffractometer/CCD area detector'
_diffrn_measurement_method       w/2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_interval_count '10 frames'
_diffrn_standards_interval_time  '10s per frame'
_diffrn_standards_number         '0.3 degree omega scan'
_exptl_absorpt_coefficient_mu    7.862
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3180
_exptl_crystal_size_mid          '1.06 x 0.36x 0.04 mm'
_refine_diff_density_max         12.477
_refine_diff_density_min         -3.392
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1611
_refine_ls_number_reflns         17228
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0819
_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/[σ²(Fo²)+(0.1174P)²+177.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                14097
_reflns_number_total             17228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020109a.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        4911.6(16)
_cod_database_code               4076837
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Os1 Os -0.40039(6) -0.08776(4) -0.15070(4) 0.03003(16) Uani 1 1 d .
Os2 Os -0.46176(6) -0.16189(4) -0.04853(4) 0.02866(16) Uani 1 1 d .
Os3 Os -0.38395(6) -0.29096(4) -0.07372(4) 0.03378(18) Uani 1 1 d .
C100 C -0.3467(16) -0.2026(9) -0.1055(10) 0.037(5) Uani 1 1 d .
N1 N -0.3144(13) -0.1681(9) -0.1456(9) 0.040(4) Uani 1 1 d .
C101 C -0.2364 -0.1906 -0.1893 0.045(5) Uiso 1 1 d .
H10A H -0.2058 -0.2284 -0.1728 0.054 Uiso 1 1 calc R
H10B H -0.2765 -0.2101 -0.2365 0.054 Uiso 1 1 calc R
C102 C -0.1482(11) -0.1315(8) -0.1879(8) 0.055(6) Uani 1 1 d G
C103 C -0.1350(14) -0.1111(10) -0.2478(7) 0.076(8) Uani 1 1 d G
H103 H -0.1820 -0.1352 -0.2895 0.091 Uiso 1 1 calc R
C104 C -0.0521(17) -0.0551(10) -0.2462(10) 0.087(11) Uani 1 1 d G
H104 H -0.0431 -0.0413 -0.2867 0.104 Uiso 1 1 calc R
C105 C 0.0175(14) -0.0194(9) -0.1845(13) 0.096(12) Uani 1 1 d G
H105 H 0.0736 0.0185 -0.1834 0.116 Uiso 1 1 calc R
C106 C 0.0043(13) -0.0397(10) -0.1246(10) 0.113(15) Uani 1 1 d G
H106 H 0.0514 -0.0156 -0.0829 0.135 Uiso 1 1 calc R
C107 C -0.0786(13) -0.0958(10) -0.1263(7) 0.069(8) Uani 1 1 d G
H107 H -0.0875 -0.1096 -0.0858 0.082 Uiso 1 1 calc R
C1A C -0.2839(18) -0.0223(11) -0.0855(11) 0.047(5) Uani 1 1 d .
O1A O -0.2112(12) 0.0178(8) -0.0474(8) 0.056(4) Uani 1 1 d .
C1B C -0.3639(16) -0.0612(10) -0.2309(13) 0.044(5) Uani 1 1 d .
O1B O -0.3481(13) -0.0447(9) -0.2787(9) 0.059(4) Uani 1 1 d .
C1C C -0.4930(15) -0.0200(10) -0.1444(9) 0.033(4) Uani 1 1 d U
O1C O -0.5468(13) 0.0164(8) -0.1374(7) 0.051(4) Uani 1 1 d .
C2A C -0.3431(16) -0.1072(11) 0.0204(10) 0.038(4) Uani 1 1 d U
O2A O -0.2697(13) -0.0701(10) 0.0598(8) 0.064(5) Uani 1 1 d .
C2B C -0.5556(15) -0.0969(10) -0.0295(11) 0.043(5) Uani 1 1 d .
O2B O -0.6094(14) -0.0603(8) -0.0186(8) 0.060(5) Uani 1 1 d .
C2C C -0.5061(16) -0.2182(12) 0.0114(11) 0.048(6) Uani 1 1 d .
O2C O -0.5361(14) -0.2454(10) 0.0516(8) 0.064(5) Uani 1 1 d .
C3A C -0.2712(19) -0.2577(12) 0.0073(13) 0.058(7) Uani 1 1 d .
O3A O -0.2104(14) -0.2382(11) 0.0593(8) 0.072(5) Uani 1 1 d .
C3B C -0.463(2) -0.3626(14) -0.0374(11) 0.060(7) Uani 1 1 d .
O3B O -0.5176(17) -0.4087(12) -0.0198(11) 0.087(7) Uani 1 1 d .
C3C C -0.3100(18) -0.3531(11) -0.1235(11) 0.041(5) Uani 1 1 d .
O3C O -0.2676(14) -0.3858(9) -0.1539(10) 0.069(5) Uani 1 1 d .
C1 C -0.5341(14) -0.1749(8) -0.2174(9) 0.027(4) Uani 1 1 d .
C2 C -0.5858(14) -0.1894(9) -0.1634(9) 0.028(4) Uani 1 1 d .
C3 C -0.5839(13) -0.2505(9) -0.1340(8) 0.023(3) Uani 1 1 d U
C4 C -0.5261(14) -0.3069(8) -0.1566(10) 0.033(4) Uani 1 1 d .
C5 C -0.5004(13) -0.2992(8) -0.2257(8) 0.023(3) Uani 1 1 d .
C6 C -0.5015(14) -0.2403(9) -0.2532(10) 0.034(4) Uani 1 1 d .
C7 C -0.5289(15) -0.2461(9) -0.3260(9) 0.029(4) Uani 1 1 d .
C8 C -0.5912(16) -0.1939(10) -0.3401(9) 0.035(4) Uani 1 1 d .
C9 C -0.6049(16) -0.1542(9) -0.2748(11) 0.038(5) Uani 1 1 d .
C10 C -0.6963(18) -0.1355(9) -0.2720(11) 0.042(5) Uani 1 1 d .
C11 C -0.7455(16) -0.1426(10) -0.2100(11) 0.040(5) Uani 1 1 d U
C12 C -0.6923(15) -0.1710(10) -0.1619(10) 0.038(4) Uani 1 1 d U
C13 C -0.7534(15) -0.2190(11) -0.1328(10) 0.037(4) Uani 1 1 d .
C14 C -0.6915(17) -0.2723(12) -0.1181(9) 0.041(5) Uani 1 1 d .
C15 C -0.7371(16) -0.3417(12) -0.1273(10) 0.040(5) Uani 1 1 d .
C16 C -0.6910(15) -0.3993(9) -0.1598(9) 0.033(4) Uani 1 1 d .
C17 C -0.5953(14) -0.3819(10) -0.1817(10) 0.033(4) Uani 1 1 d .
C18 C -0.5862(15) -0.4186(8) -0.2426(9) 0.029(4) Uani 1 1 d .
C19 C -0.5263(14) -0.3678(9) -0.2750(10) 0.033(4) Uani 1 1 d .
C20 C -0.5496(16) -0.3736(10) -0.3427(10) 0.038(5) Uani 1 1 d .
C21 C -0.5536(16) -0.3097(13) -0.3717(10) 0.043(5) Uani 1 1 d .
C22 C -0.6396(17) -0.3268(10) -0.4297(10) 0.040(5) Uani 1 1 d .
C23 C -0.6994(17) -0.2808(10) -0.4442(9) 0.037(5) Uani 1 1 d .
C24 C -0.6776(16) -0.2094(10) -0.3994(11) 0.040(5) Uani 1 1 d .
C25 C -0.7748(16) -0.1885(10) -0.3925(10) 0.040(5) Uani 1 1 d .
C26 C -0.7858(19) -0.1519(9) -0.3315(10) 0.042(5) Uani 1 1 d .
C27 C -0.8850(18) -0.1700(10) -0.3080(12) 0.049(6) Uani 1 1 d .
C28 C -0.8613(17) -0.1645(10) -0.2346(11) 0.044(5) Uani 1 1 d .
C29 C -0.9206(17) -0.2133(11) -0.2078(12) 0.048(6) Uani 1 1 d .
C30 C -0.8655(16) -0.2417(11) -0.1558(10) 0.040(5) Uani 1 1 d .
C31 C -0.9170(15) -0.3155(11) -0.1651(10) 0.038(5) Uani 1 1 d .
C32 C -0.8541(16) -0.3618(12) -0.1507(10) 0.043(5) Uani 1 1 d .
C33 C -0.8761(16) -0.4325(10) -0.1971(10) 0.036(4) Uani 1 1 d .
C34 C -0.7771(16) -0.4548(10) -0.2046(10) 0.037(5) Uani 1 1 d .
C35 C -0.7654(17) -0.4919(8) -0.2656(9) 0.036(5) Uani 1 1 d .
C36 C -0.6664(17) -0.4740(9) -0.2866(11) 0.040(5) Uani 1 1 d .
C37 C -0.6896(16) -0.4794(9) -0.3568(11) 0.040(5) Uani 1 1 d .
C38 C -0.6353(17) -0.4306(11) -0.3856(11) 0.042(5) Uani 1 1 d .
C39 C -0.6907(19) -0.4013(11) -0.4401(11) 0.047(5) Uani 1 1 d .
C40 C -0.802(2) -0.4204(11) -0.4646(10) 0.050(6) Uani 1 1 d .
C41 C -0.8660(19) -0.3704(11) -0.4767(9) 0.044(5) Uani 1 1 d .
C42 C -0.8163(17) -0.3001(11) -0.4674(9) 0.041(5) Uani 1 1 d .
C43 C -0.8608(18) -0.2467(12) -0.4367(12) 0.050(6) Uani 1 1 d .
C44 C -0.9556(18) -0.2612(12) -0.4152(11) 0.048(6) Uani 1 1 d .
C45 C -0.9690(17) -0.2238(11) -0.3508(12) 0.049(6) Uani 1 1 d .
C46 C -1.0301(17) -0.2727(12) -0.3209(12) 0.050(6) Uani 1 1 d .
C47 C -1.0060(16) -0.2707(12) -0.2520(14) 0.053(6) Uani 1 1 d .
C48 C -1.0011(15) -0.3331(11) -0.2213(11) 0.040(5) Uani 1 1 d .
C49 C -1.0280(16) -0.3977(12) -0.2685(12) 0.046(5) Uani 1 1 d .
C50 C -0.9626(16) -0.4502(11) -0.2535(11) 0.041(5) Uani 1 1 d .
C51 C -0.9495(17) -0.4885(10) -0.3186(12) 0.050(6) Uani 1 1 d .
C52 C -0.8558(16) -0.5078(9) -0.3233(10) 0.035(4) Uani 1 1 d .
C53 C -0.8091(19) -0.5019(9) -0.3818(11) 0.049(6) Uani 1 1 d .
C54 C -0.8625(18) -0.4720(10) -0.4332(10) 0.043(5) Uani 1 1 d .
C55 C -0.9616(19) -0.4528(12) -0.4266(10) 0.048(5) Uani 1 1 d .
C56 C -0.9632(19) -0.3893(10) -0.4541(10) 0.044(5) Uani 1 1 d .
C57 C -1.0071(16) -0.3355(11) -0.4246(11) 0.043(5) Uani 1 1 d .
C58 C -1.0543(18) -0.3432(11) -0.3680(14) 0.061(8) Uani 1 1 d .
C59 C -1.0527(15) -0.4036(11) -0.3403(10) 0.040(5) Uani 1 1 d .
C60 C -1.0066(15) -0.4591(9) -0.3720(11) 0.039(5) Uani 1 1 d .
Os4 Os -0.20682(5) -0.80228(3) -0.23542(3) 0.02188(15) Uani 1 1 d .
Os5 Os -0.21006(5) -0.68291(3) -0.30046(3) 0.02024(14) Uani 1 1 d .
Os6 Os -0.29750(5) -0.58400(3) -0.21400(4) 0.02517(15) Uani 1 1 d .
C400 C -0.238(2) -0.6642(13) -0.2003(13) 0.058(6) Uiso 1 1 d D
N4 N -0.2243(16) -0.7110(10) -0.1689(13) 0.077(7) Uani 1 1 d D
C401 C -0.2486(18) -0.700(2) -0.0923(10) 0.088(12) Uani 1 1 d .
H40A H -0.2577 -0.6516 -0.0764 0.105 Uiso 1 1 calc R
H40B H -0.3133 -0.7338 -0.0917 0.105 Uiso 1 1 calc R
C402 C -0.1519(10) -0.7138(8) -0.0498(7) 0.049(5) Uani 1 1 d GU
C403 C -0.1573(12) -0.7760(8) -0.0259(8) 0.071(8) Uani 1 1 d G
H403 H -0.2225 -0.8096 -0.0368 0.086 Uiso 1 1 calc R
C404 C -0.0664(15) -0.7885(8) 0.0140(8) 0.081(9) Uani 1 1 d G
H404 H -0.0700 -0.8306 0.0301 0.097 Uiso 1 1 calc R
C405 C 0.0300(12) -0.7389(11) 0.0301(8) 0.081(9) Uani 1 1 d G
H405 H 0.0916 -0.7473 0.0571 0.097 Uiso 1 1 calc R
C406 C 0.0355(10) -0.6766(9) 0.0062(8) 0.071(8) Uani 1 1 d G
H406 H 0.1006 -0.6430 0.0170 0.085 Uiso 1 1 calc R
C407 C -0.0555(12) -0.6641(7) -0.0338(8) 0.052(6) Uani 1 1 d G
H407 H -0.0519 -0.6220 -0.0499 0.062 Uiso 1 1 calc R
C4A C -0.0524(12) -0.7778(9) -0.1914(10) 0.030(4) Uani 1 1 d .
O4A O 0.0316(11) -0.7670(9) -0.1661(8) 0.054(4) Uani 1 1 d .
C4B C -0.2446(19) -0.8664(12) -0.1812(12) 0.054(6) Uani 1 1 d .
O4B O -0.2726(18) -0.9064(10) -0.1506(11) 0.094(8) Uani 1 1 d .
C4C C -0.1910(17) -0.8768(13) -0.3064(11) 0.049(6) Uani 1 1 d .
O4C O -0.1835(14) -0.9218(10) -0.3505(9) 0.070(5) Uani 1 1 d .
C5A C -0.0627(13) -0.6441(10) -0.2530(10) 0.032(4) Uani 1 1 d .
O5A O 0.0201(11) -0.6196(9) -0.2244(8) 0.056(4) Uani 1 1 d .
C5B C -0.1680(14) -0.7482(10) -0.3722(10) 0.036(5) Uani 1 1 d .
O5B O -0.1479(12) -0.7836(8) -0.4130(7) 0.046(4) Uani 1 1 d .
C5C C -0.2217(13) -0.6110(8) -0.3529(8) 0.022(3) Uani 1 1 d .
O5C O -0.2273(11) -0.5703(8) -0.3840(7) 0.045(3) Uani 1 1 d .
C6A C -0.1628(14) -0.5165(10) -0.1676(10) 0.037(5) Uani 1 1 d .
O6A O -0.0887(11) -0.4788(8) -0.1364(8) 0.054(4) Uani 1 1 d .
C6B C -0.3460(18) -0.5208(9) -0.2711(10) 0.039(5) Uani 1 1 d .
O6B O -0.3760(16) -0.4861(9) -0.3051(9) 0.070(5) Uani 1 1 d .
C6C C -0.3690(16) -0.5526(11) -0.1472(10) 0.041(5) Uani 1 1 d .
O6C O -0.4139(16) -0.5361(12) -0.1084(11) 0.089(7) Uani 1 1 d .
C1' C -0.3804(12) -0.8157(8) -0.2821(8) 0.017(3) Uani 1 1 d .
C2' C -0.3743(12) -0.7729(8) -0.3346(9) 0.021(3) Uani 1 1 d .
C3' C -0.4016(14) -0.7049(9) -0.3297(11) 0.034(4) Uani 1 1 d .
C4' C -0.4394(13) -0.6705(7) -0.2678(8) 0.019(3) Uani 1 1 d .
C5' C -0.4735(14) -0.7236(8) -0.2274(8) 0.023(3) Uani 1 1 d .
C6' C -0.4467(11) -0.7878(8) -0.2325(7) 0.017(3) Uani 1 1 d .
C7' C -0.5207(13) -0.8468(9) -0.2215(9) 0.026(4) Uani 1 1 d .
C8' C -0.5137(13) -0.9093(8) -0.2679(9) 0.025(4) Uani 1 1 d .
C9' C -0.4429(13) -0.8915(8) -0.3110(9) 0.027(4) Uani 1 1 d .
C10' C -0.4646(14) -0.9230(8) -0.3767(10) 0.030(4) Uani 1 1 d .
C11' C -0.4459(13) -0.8814(9) -0.4272(10) 0.031(4) Uani 1 1 d .
C12' C -0.4064(14) -0.8094(9) -0.4072(10) 0.031(4) Uani 1 1 d .
C13' C -0.4498(14) -0.7630(10) -0.4465(8) 0.028(4) Uani 1 1 d .
C14' C -0.4509(13) -0.6986(9) -0.3971(9) 0.026(4) Uani 1 1 d .
C15' C -0.5351(13) -0.6651(8) -0.4104(9) 0.025(4) Uani 1 1 d .
C16' C -0.5826(14) -0.6368(8) -0.3540(10) 0.029(4) Uani 1 1 d .
C17' C -0.5438(14) -0.6447(8) -0.2898(10) 0.030(4) Uani 1 1 d .
C18' C -0.6179(14) -0.6653(9) -0.2480(10) 0.032(4) Uani 1 1 d .
C19' C -0.5744(14) -0.7132(9) -0.2107(8) 0.027(4) Uani 1 1 d .
C20' C -0.6439(13) -0.7705(10) -0.1969(8) 0.025(4) Uani 1 1 d .
C21' C -0.6147(14) -0.8376(10) -0.2027(9) 0.029(4) Uani 1 1 d .
C22' C -0.7115(15) -0.8925(10) -0.2318(10) 0.036(5) Uani 1 1 d .
C23' C -0.7079(14) -0.9537(9) -0.2782(11) 0.035(4) Uani 1 1 d .
C24' C -0.6094(14) -0.9632(9) -0.2957(11) 0.036(5) Uani 1 1 d .
C25' C -0.6338(15) -0.9973(8) -0.3669(11) 0.037(5) Uani 1 1 d .
C26' C -0.5613(14) -0.9760(9) -0.4072(11) 0.038(5) Uani 1 1 d .
C27' C -0.6017(15) -0.9671(9) -0.4750(11) 0.038(5) Uani 1 1 d .
C28' C -0.5330(16) -0.9091(10) -0.4889(10) 0.037(5) Uani 1 1 d .
C29' C -0.5719(16) -0.8645(11) -0.5263(9) 0.037(5) Uani 1 1 d .
C30' C -0.5324(16) -0.7887(11) -0.5056(9) 0.039(5) Uani 1 1 d .
C31' C -0.6190(14) -0.7535(10) -0.5180(9) 0.032(4) Uani 1 1 d .
C32' C -0.6203(15) -0.6939(10) -0.4706(10) 0.036(5) Uani 1 1 d .
C33' C -0.7201(15) -0.6824(10) -0.4517(10) 0.036(5) Uani 1 1 d .
C34' C -0.6973(15) -0.6491(8) -0.3798(10) 0.036(5) Uani 1 1 d .
C35' C -0.7699(14) -0.6674(9) -0.3414(10) 0.032(4) Uani 1 1 d .
C36' C -0.7281(14) -0.6761(9) -0.2732(11) 0.034(4) Uani 1 1 d .
C37' C -0.7986(13) -0.7350(9) -0.2605(9) 0.027(4) Uani 1 1 d .
C38' C -0.7583(14) -0.7812(10) -0.2226(10) 0.032(4) Uani 1 1 d .
C39' C -0.7987(14) -0.8577(11) -0.2446(9) 0.034(4) Uani 1 1 d .
C40' C -0.8835(14) -0.8839(10) -0.3015(11) 0.037(5) Uani 1 1 d .
C41' C -0.8787(14) -0.9469(9) -0.3493(11) 0.034(4) Uani 1 1 d .
C42' C -0.7944(14) -0.9812(8) -0.3374(9) 0.028(4) Uani 1 1 d .
C43' C -0.7487(14) -1.0078(8) -0.3942(12) 0.041(5) Uani 1 1 d .
C44' C -0.7863(15) -0.9990(9) -0.4585(11) 0.038(5) Uani 1 1 d .
C45' C -0.7130(16) -0.9792(10) -0.5006(10) 0.038(4) Uani 1 1 d U
C46' C -0.7569(15) -0.9328(11) -0.5394(10) 0.044(5) Uani 1 1 d .
C47' C -0.6878(16) -0.8761(12) -0.5510(9) 0.042(5) Uani 1 1 d .
C48' C -0.7162(15) -0.8083(10) -0.5470(9) 0.033(4) Uani 1 1 d .
C49' C -0.8125(16) -0.7981(11) -0.5282(10) 0.039(5) Uani 1 1 d .
C50' C -0.8142(15) -0.7332(10) -0.4794(11) 0.042(5) Uani 1 1 d .
C51' C -0.8892(15) -0.7536(10) -0.4383(11) 0.036(5) Uani 1 1 d .
C52' C -0.8668(14) -0.7202(10) -0.3698(10) 0.035(5) Uani 1 1 d .
C53' C -0.8840(13) -0.7631(9) -0.3212(10) 0.030(4) Uani 1 1 d .
C54' C -0.9269(12) -0.8359(9) -0.3425(9) 0.029(4) Uani 1 1 d .
C55' C -0.9475(12) -0.8695(10) -0.4125(10) 0.033(4) Uani 1 1 d .
C56' C -0.9206(12) -0.9375(9) -0.4180(9) 0.027(4) Uani 1 1 d .
C57' C -0.8747(14) -0.9628(9) -0.4698(9) 0.033(4) Uani 1 1 d .
C58' C -0.8555(14) -0.9229(11) -0.5205(10) 0.040(5) Uani 1 1 d .
C59' C -0.8861(14) -0.8568(9) -0.5167(9) 0.031(4) Uani 1 1 d .
C60' C -0.9331(14) -0.8313(10) -0.4598(10) 0.035(4) Uani 1 1 d .
C700 C -0.224(2) -0.4583(15) 0.0659(15) 0.086 Uani 1 1 d D
S1 S -0.2878(11) -0.4123(7) 0.0995(6) 0.131 Uani 1 1 d D
S2 S 0.1611(10) -0.4935(6) -0.0342(6) 0.120 Uani 1 1 d .
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'
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
C1A Os1 C1B 96.9(9) .
C1A Os1 C1C 91.7(9) .
C1B Os1 C1C 91.3(8) .
C1A Os1 N1 89.7(8) .
C1B Os1 N1 98.4(7) .
C1C Os1 N1 170.0(7) .
C1A Os1 C1 172.0(8) .
C1B Os1 C1 89.6(8) .
C1C Os1 C1 92.8(7) .
N1 Os1 C1 84.8(6) .
C1A Os1 Os2 92.6(7) .
C1B Os1 Os2 166.4(6) .
C1C Os1 Os2 98.2(6) .
N1 Os1 Os2 71.9(5) .
C1 Os1 Os2 80.3(5) .
C2A Os2 C2C 91.5(8) .
C2A Os2 C2B 94.1(8) .
C2C Os2 C2B 93.4(10) .
C2A Os2 C100 88.5(8) .
C2C Os2 C100 114.3(8) .
C2B Os2 C100 152.2(9) .
C2A Os2 C3 166.3(7) .
C2C Os2 C3 84.6(7) .
C2B Os2 C3 99.2(6) .
C100 Os2 C3 81.1(6) .
C2A Os2 C2 153.7(7) .
C2C Os2 C2 114.5(8) .
C2B Os2 C2 81.0(7) .
C100 Os2 C2 84.4(6) .
C3 Os2 C2 34.3(6) .
C2A Os2 Os3 98.1(6) .
C2C Os2 Os3 71.9(7) .
C2B Os2 Os3 161.0(6) .
C100 Os2 Os3 43.3(5) .
C3 Os2 Os3 68.1(4) .
C2 Os2 Os3 94.0(4) .
C2A Os2 Os1 92.9(5) .
C2C Os2 Os1 174.5(6) .
C2B Os2 Os1 89.6(7) .
C100 Os2 Os1 62.6(5) .
C3 Os2 Os1 90.4(4) .
C2 Os2 Os1 61.4(4) .
Os3 Os2 Os1 104.23(3) .
C3A Os3 C3C 96.4(10) .
C3A Os3 C3B 94.0(10) .
C3C Os3 C3B 96.7(10) .
C3A Os3 C100 92.3(9) .
C3C Os3 C100 101.7(9) .
C3B Os3 C100 159.7(11) .
C3A Os3 C4 166.6(8) .
C3C Os3 C4 96.4(8) .
C3B Os3 C4 88.6(8) .
C100 Os3 C4 81.1(7) .
C3A Os3 Os2 91.5(7) .
C3C Os3 Os2 151.5(6) .
C3B Os3 Os2 110.0(8) .
C100 Os3 Os2 50.5(7) .
C4 Os3 Os2 75.3(4) .
N1 C100 Os3 153.4(17) .
N1 C100 Os2 117.5(15) .
Os3 C100 Os2 86.2(8) .
C100 N1 C101 123.2(16) .
C100 N1 Os1 107.7(14) .
C101 N1 Os1 128.6(10) .
C102 C101 N1 113.0(9) .
C103 C102 C107 120.0 .
C103 C102 C101 120.3(11) .
C107 C102 C101 119.7(11) .
C104 C103 C102 120.0 .
C103 C104 C105 120.0 .
C104 C105 C106 120.0 .
C107 C106 C105 120.0 .
C106 C107 C102 120.0 .
O1A C1A Os1 177.8(19) .
O1B C1B Os1 176.2(19) .
O1C C1C Os1 175.3(18) .
O2A C2A Os2 175.0(17) .
O2B C2B Os2 179(2) .
O2C C2C Os2 172(2) .
O3A C3A Os3 174(3) .
O3B C3B Os3 174.7(19) .
O3C C3C Os3 176(2) .
C2 C1 C9 114.4(16) .
C2 C1 C6 111.8(14) .
C9 C1 C6 103.3(15) .
C2 C1 Os1 95.7(11) .
C9 C1 Os1 115.8(11) .
C6 C1 Os1 116.4(12) .
C3 C2 C1 125.4(14) .
C3 C2 C12 106.4(16) .
C1 C2 C12 119.3(16) .
C3 C2 Os2 67.0(9) .
C1 C2 Os2 114.4(12) .
C12 C2 Os2 113.5(12) .
C2 C3 C4 122.7(15) .
C2 C3 C14 108.0(15) .
C4 C3 C14 118.5(15) .
C2 C3 Os2 78.7(10) .
C4 C3 Os2 107.8(10) .
C14 C3 Os2 114.5(12) .
C3 C4 C17 115.3(15) .
C3 C4 C5 108.6(13) .
C17 C4 C5 96.4(14) .
C3 C4 Os3 105.0(11) .
C17 C4 Os3 117.2(11) .
C5 C4 Os3 114.3(11) .
C6 C5 C19 115.8(16) .
C6 C5 C4 126.2(15) .
C19 C5 C4 112.1(14) .
C5 C6 C7 121.8(16) .
C5 C6 C1 121.5(17) .
C7 C6 C1 109.2(16) .
C21 C7 C8 117.5(17) .
C21 C7 C6 122.6(16) .
C8 C7 C6 109.0(16) .
C24 C8 C7 121.0(18) .
C24 C8 C9 119.2(19) .
C7 C8 C9 108.4(15) .
C10 C9 C8 119.3(18) .
C10 C9 C1 125(2) .
C8 C9 C1 108.3(16) .
C9 C10 C26 122(2) .
C9 C10 C11 119.7(17) .
C26 C10 C11 106.8(19) .
C12 C11 C28 121(2) .
C12 C11 C10 117.1(17) .
C28 C11 C10 107.7(18) .
C11 C12 C13 118.0(18) .
C11 C12 C2 123.2(19) .
C13 C12 C2 110.2(17) .
C30 C13 C12 122.1(19) .
C30 C13 C14 117.7(19) .
C12 C13 C14 107.9(17) .
C15 C14 C13 122.8(19) .
C15 C14 C3 120.6(19) .
C13 C14 C3 107.2(17) .
C14 C15 C32 116.9(19) .
C14 C15 C16 122.5(18) .
C32 C15 C16 108.2(18) .
C17 C16 C34 118.1(18) .
C17 C16 C15 119.3(16) .
C34 C16 C15 109.4(17) .
C18 C17 C16 119.0(17) .
C18 C17 C4 116.0(17) .
C16 C17 C4 119.8(18) .
C17 C18 C36 124.7(19) .
C17 C18 C19 107.7(15) .
C36 C18 C19 116.7(17) .
C20 C19 C5 123.0(17) .
C20 C19 C18 121.4(16) .
C5 C19 C18 105.1(15) .
C19 C20 C38 119.6(19) .
C19 C20 C21 120.7(16) .
C38 C20 C21 107.3(18) .
C7 C21 C22 122.7(19) .
C7 C21 C20 116.2(17) .
C22 C21 C20 108.9(19) .
C23 C22 C21 121.8(19) .
C23 C22 C39 119(2) .
C21 C22 C39 108.2(19) .
C22 C23 C42 123.3(18) .
C22 C23 C24 120.3(18) .
C42 C23 C24 104.5(18) .
C25 C24 C8 118.6(19) .
C25 C24 C23 110.5(18) .
C8 C24 C23 116.8(18) .
C26 C25 C24 121.2(18) .
C26 C25 C43 122(2) .
C24 C25 C43 105.5(19) .
C25 C26 C10 119(2) .
C25 C26 C27 120.3(19) .
C10 C26 C27 107.4(19) .
C45 C27 C28 120(2) .
C45 C27 C26 118(2) .
C28 C27 C26 110.6(18) .
C29 C28 C11 121(2) .
C29 C28 C27 119.3(19) .
C11 C28 C27 107(2) .
C28 C29 C30 118.3(19) .
C28 C29 C47 121(2) .
C30 C29 C47 108(2) .
C13 C30 C29 119(2) .
C13 C30 C31 120.9(19) .
C29 C30 C31 108.6(18) .
C32 C31 C48 121.5(19) .
C32 C31 C30 118.0(18) .
C48 C31 C30 108.8(19) .
C31 C32 C15 124(2) .
C31 C32 C33 118.9(18) .
C15 C32 C33 105.4(18) .
C50 C33 C34 118.9(19) .
C50 C33 C32 119.1(18) .
C34 C33 C32 111.1(17) .
C35 C34 C33 122.0(18) .
C35 C34 C16 121.8(19) .
C33 C34 C16 105.9(17) .
C34 C35 C36 119.2(17) .
C34 C35 C52 117.6(19) .
C36 C35 C52 110.4(18) .
C37 C36 C18 121.2(19) .
C37 C36 C35 108.7(17) .
C18 C36 C35 117.2(19) .
C38 C37 C36 121.3(19) .
C38 C37 C53 118(2) .
C36 C37 C53 107.4(19) .
C37 C38 C20 120(2) .
C37 C38 C39 122(2) .
C20 C38 C39 107.0(19) .
C40 C39 C22 117(2) .
C40 C39 C38 122(2) .
C22 C39 C38 108.6(19) .
C39 C40 C41 123(2) .
C39 C40 C54 117(2) .
C41 C40 C54 107(2) .
C42 C41 C40 119(2) .
C42 C41 C56 121(2) .
C40 C41 C56 108.2(19) .
C41 C42 C43 120(2) .
C41 C42 C23 118(2) .
C43 C42 C23 109.5(18) .
C44 C43 C42 122(2) .
C44 C43 C25 117(2) .
C42 C43 C25 109.8(19) .
C43 C44 C45 122(2) .
C43 C44 C57 118(2) .
C45 C44 C57 107(2) .
C27 C45 C46 119(2) .
C27 C45 C44 120(2) .
C46 C45 C44 109.2(19) .
C47 C46 C45 122(2) .
C47 C46 C58 117(2) .
C45 C46 C58 107(2) .
C46 C47 C29 118(2) .
C46 C47 C48 125(2) .
C29 C47 C48 106(2) .
C31 C48 C49 124(2) .
C31 C48 C47 109.2(18) .
C49 C48 C47 114(2) .
C48 C49 C59 123(2) .
C48 C49 C50 115.8(19) .
C59 C49 C50 108.3(19) .
C33 C50 C51 119(2) .
C33 C50 C49 120.5(18) .
C51 C50 C49 107.1(18) .
C52 C51 C50 120.0(19) .
C52 C51 C60 121(2) .
C50 C51 C60 107(2) .
C51 C52 C35 122(2) .
C51 C52 C53 121.6(18) .
C35 C52 C53 105.2(18) .
C54 C53 C52 118(2) .
C54 C53 C37 120(2) .
C52 C53 C37 108.1(18) .
C55 C54 C53 118(2) .
C55 C54 C40 109(2) .
C53 C54 C40 122(2) .
C60 C55 C54 124(2) .
C60 C55 C56 119(2) .
C54 C55 C56 106(2) .
C57 C56 C41 118.4(19) .
C57 C56 C55 121(2) .
C41 C56 C55 110(2) .
C56 C57 C58 119.5(19) .
C56 C57 C44 121(2) .
C58 C57 C44 109(2) .
C59 C58 C57 121(2) .
C59 C58 C46 119(2) .
C57 C58 C46 108(2) .
C58 C59 C49 121(2) .
C58 C59 C60 119(2) .
C49 C59 C60 108.9(18) .
C55 C60 C59 121.3(19) .
C55 C60 C51 118(2) .
C59 C60 C51 108.5(19) .
C4B Os4 C4C 92.7(11) .
C4B Os4 C4A 95.2(8) .
C4C Os4 C4A 93.6(8) .
C4B Os4 N4 95.8(10) .
C4C Os4 N4 171.2(10) .
C4A Os4 N4 87.9(8) .
C4B Os4 C1' 88.9(8) .
C4C Os4 C1' 91.9(7) .
C4A Os4 C1' 173.0(6) .
N4 Os4 C1' 86.0(7) .
C4B Os4 Os5 159.1(8) .
C4C Os4 Os5 103.1(7) .
C4A Os4 Os5 97.2(5) .
N4 Os4 Os5 68.1(6) .
C1' Os4 Os5 77.3(4) .
C5A Os5 C5C 96.0(8) .
C5A Os5 C5B 92.3(8) .
C5C Os5 C5B 94.1(7) .
C5A Os5 C400 83.2(9) .
C5C Os5 C400 119.3(8) .
C5B Os5 C400 146.6(8) .
C5A Os5 C3' 161.7(7) .
C5C Os5 C3' 83.1(7) .
C5B Os5 C3' 106.0(7) .
C400 Os5 C3' 81.4(9) .
C5A Os5 C2' 154.1(7) .
C5C Os5 C2' 109.5(6) .
C5B Os5 C2' 82.0(6) .
C400 Os5 C2' 87.8(8) .
C3' Os5 C2' 34.5(5) .
C5A Os5 Os4 89.0(6) .
C5C Os5 Os4 173.5(5) .
C5B Os5 Os4 81.6(6) .
C400 Os5 Os4 65.3(6) .
C3' Os5 Os4 93.4(4) .
C2' Os5 Os4 65.3(3) .
C5A Os5 Os6 94.9(6) .
C5C Os5 Os6 79.0(5) .
C5B Os5 Os6 170.5(6) .
C400 Os5 Os6 41.0(6) .
C3' Os5 Os6 67.0(5) .
C2' Os5 Os6 94.1(4) .
Os4 Os5 Os6 104.66(3) .
C6C Os6 C400 113.4(10) .
C6C Os6 C6B 93.4(9) .
C400 Os6 C6B 152.0(10) .
C6C Os6 C6A 93.1(8) .
C400 Os6 C6A 92.9(10) .
C6B Os6 C6A 93.6(9) .
C6C Os6 C4' 91.3(7) .
C400 Os6 C4' 80.7(9) .
C6B Os6 C4' 91.2(7) .
C6A Os6 C4' 173.3(7) .
C6C Os6 Os5 157.8(7) .
C400 Os6 Os5 47.1(8) .
C6B Os6 Os5 104.9(6) .
C6A Os6 Os5 98.1(6) .
C4' Os6 Os5 76.1(4) .
N4 C400 Os6 151(2) .
N4 C400 Os5 115(2) .
Os6 C400 Os5 91.8(9) .
C400 N4 C401 117(2) .
C400 N4 Os4 110(2) .
C401 N4 Os4 131.0(18) .
C402 C401 N4 103.8(18) .
C403 C402 C407 120.0 .
C403 C402 C401 120.3(17) .
C407 C402 C401 119.7(17) .
C402 C403 C404 120.0 .
C403 C404 C405 120.0 .
C404 C405 C406 120.0 .
C407 C406 C405 120.0 .
C406 C407 C402 120.0 .
O4A C4A Os4 176.8(17) .
O4B C4B Os4 176(2) .
O4C C4C Os4 178.4(19) .
O5A C5A Os5 177.0(18) .
O5B C5B Os5 177.5(19) .
O5C C5C Os5 178.5(16) .
O6A C6A Os6 174.3(18) .
O6B C6B Os6 178.0(19) .
O6C C6C Os6 178(2) .
C2' C1' C9' 113.3(13) .
C2' C1' C6' 111.2(12) .
C9' C1' C6' 101.5(13) .
C2' C1' Os4 100.6(10) .
C9' C1' Os4 116.3(10) .
C6' C1' Os4 114.4(10) .
C3' C2' C12' 107.1(15) .
C3' C2' C1' 124.1(16) .
C12' C2' C1' 119.0(14) .
C3' C2' Os5 71.6(9) .
C12' C2' Os5 116.4(11) .
C1' C2' Os5 110.0(10) .
C2' C3' C14' 108.6(16) .
C2' C3' C4' 121.0(16) .
C14' C3' C4' 120.0(15) .
C2' C3' Os5 73.9(9) .
C14' C3' Os5 116.9(13) .
C4' C3' Os5 108.0(11) .
C5' C4' C3' 111.7(13) .
C5' C4' C17' 102.2(14) .
C3' C4' C17' 111.1(14) .
C5' C4' Os6 115.6(10) .
C3' C4' Os6 101.9(10) .
C17' C4' Os6 114.6(10) .
C6' C5' C19' 120.7(15) .
C6' C5' C4' 124.3(15) .
C19' C5' C4' 108.7(14) .
C5' C6' C7' 119.2(15) .
C5' C6' C1' 123.5(14) .
C7' C6' C1' 109.8(13) .
C21' C7' C8' 122.5(16) .
C21' C7' C6' 121.2(15) .
C8' C7' C6' 107.0(15) .
C24' C8' C7' 117.8(16) .
C24' C8' C9' 119.4(17) .
C7' C8' C9' 110.6(14) .
C10' C9' C8' 121.6(16) .
C10' C9' C1' 123.8(17) .
C8' C9' C1' 108.6(14) .
C9' C10' C26' 120.8(18) .
C9' C10' C11' 120.1(15) .
C26' C10' C11' 106.8(17) .
C12' C11' C10' 120.2(17) .
C12' C11' C28' 118.6(17) .
C10' C11' C28' 108.9(16) .
C11' C12' C13' 119.8(17) .
C11' C12' C2' 121.5(17) .
C13' C12' C2' 109.3(14) .
C30' C13' C12' 122.1(17) .
C30' C13' C14' 120.4(16) .
C12' C13' C14' 106.0(14) .
C15' C14' C3' 123.8(17) .
C15' C14' C13' 118.1(15) .
C3' C14' C13' 108.8(14) .
C14' C15' C32' 120.3(16) .
C14' C15' C16' 119.1(15) .
C32' C15' C16' 108.3(15) .
C17' C16' C34' 119.4(18) .
C17' C16' C15' 120.0(15) .
C34' C16' C15' 107.9(16) .
C16' C17' C18' 120.0(16) .
C16' C17' C4' 124.4(17) .
C18' C17' C4' 108.9(15) .
C36' C18' C19' 120.4(17) .
C36' C18' C17' 120.1(18) .
C19' C18' C17' 107.4(15) .
C20' C19' C18' 120.3(16) .
C20' C19' C5' 119.6(15) .
C18' C19' C5' 110.1(15) .
C21' C20' C19' 118.9(15) .
C21' C20' C38' 109.0(16) .
C19' C20' C38' 119.2(16) .
C7' C21' C20' 120.3(15) .
C7' C21' C22' 119.1(17) .
C20' C21' C22' 108.2(15) .
C23' C22' C39' 119.9(18) .
C23' C22' C21' 119.8(17) .
C39' C22' C21' 107.3(17) .
C22' C23' C24' 120.4(17) .
C22' C23' C42' 118.9(17) .
C24' C23' C42' 109.4(18) .
C23' C24' C8' 120.3(18) .
C23' C24' C25' 107.4(17) .
C8' C24' C25' 119.3(18) .
C26' C25' C24' 118.5(16) .
C26' C25' C43' 119.1(19) .
C24' C25' C43' 109.0(19) .
C25' C26' C10' 120.4(19) .
C25' C26' C27' 120.2(16) .
C10' C26' C27' 108.4(18) .
C45' C27' C28' 119.3(19) .
C45' C27' C26' 119.5(19) .
C28' C27' C26' 110.1(17) .
C29' C28' C27' 122.2(19) .
C29' C28' C11' 120.8(17) .
C27' C28' C11' 105.9(18) .
C28' C29' C30' 121.3(17) .
C28' C29' C47' 118.2(19) .
C30' C29' C47' 106.5(18) .
C13' C30' C31' 120.5(18) .
C13' C30' C29' 117.3(18) .
C31' C30' C29' 109.8(17) .
C32' C31' C30' 118.5(16) .
C32' C31' C48' 120.4(17) .
C30' C31' C48' 107.1(17) .
C31' C32' C15' 122.1(16) .
C31' C32' C33' 120.8(18) .
C15' C32' C33' 107.1(18) .
C50' C33' C34' 118.4(19) .
C50' C33' C32' 120.0(19) .
C34' C33' C32' 109.2(16) .
C35' C34' C16' 122.3(18) .
C35' C34' C33' 119.7(18) .
C16' C34' C33' 107.5(18) .
C34' C35' C52' 122.0(19) .
C34' C35' C36' 118.0(16) .
C52' C35' C36' 107.5(16) .
C18' C36' C37' 119.4(17) .
C18' C36' C35' 120.2(18) .
C37' C36' C35' 108.4(15) .
C38' C37' C36' 121.2(15) .
C38' C37' C53' 119.9(17) .
C36' C37' C53' 107.4(16) .
C37' C38' C20' 119.4(16) .
C37' C38' C39' 120.8(17) .
C20' C38' C39' 106.4(15) .
C40' C39' C22' 121.9(19) .
C40' C39' C38' 118.7(18) .
C22' C39' C38' 109.0(16) .
C39' C40' C41' 117.7(18) .
C39' C40' C54' 121.2(17) .
C41' C40' C54' 106.7(17) .
C42' C41' C40' 120.9(18) .
C42' C41' C56' 120.3(18) .
C40' C41' C56' 107.3(16) .
C41' C42' C23' 120.6(17) .
C41' C42' C43' 118.8(17) .
C23' C42' C43' 107.9(16) .
C44' C43' C42' 121.6(17) .
C44' C43' C25' 120.2(19) .
C42' C43' C25' 106.4(19) .
C43' C44' C45' 120.9(17) .
C43' C44' C57' 118.6(19) .
C45' C44' C57' 108.6(18) .
C27' C45' C46' 120.1(19) .
C27' C45' C44' 120.0(19) .
C46' C45' C44' 107.8(17) .
C47' C46' C45' 119.0(18) .
C47' C46' C58' 120(2) .
C45' C46' C58' 108(2) .
C46' C47' C48' 120.3(19) .
C46' C47' C29' 121(2) .
C48' C47' C29' 108.2(18) .
C49' C48' C47' 119.8(18) .
C49' C48' C31' 119.1(18) .
C47' C48' C31' 108.2(17) .
C48' C49' C59' 120.6(18) .
C48' C49' C50' 120.3(18) .
C59' C49' C50' 108.2(18) .
C33' C50' C51' 122(2) .
C33' C50' C49' 119.4(19) .
C51' C50' C49' 107.0(16) .
C52' C51' C50' 119.0(18) .
C52' C51' C60' 119.8(19) .
C50' C51' C60' 109.3(17) .
C51' C52' C35' 119.2(19) .
C51' C52' C53' 118.4(17) .
C35' C52' C53' 108.7(16) .
C54' C53' C52' 121.0(17) .
C54' C53' C37' 120.7(17) .
C52' C53' C37' 108.0(16) .
C53' C54' C55' 119.9(18) .
C53' C54' C40' 118.5(16) .
C55' C54' C40' 108.5(16) .
C60' C55' C54' 121.0(18) .
C60' C55' C56' 120.7(18) .
C54' C55' C56' 108.7(17) .
C57' C56' C55' 119.7(17) .
C57' C56' C41' 118.9(16) .
C55' C56' C41' 108.7(16) .
C56' C57' C58' 121.3(17) .
C56' C57' C44' 121.8(18) .
C58' C57' C44' 106.3(17) .
C59' C58' C46' 121(2) .
C59' C58' C57' 118.9(18) .
C46' C58' C57' 109.5(18) .
C58' C59' C49' 118.2(18) .
C58' C59' C60' 117.8(18) .
C49' C59' C60' 109.4(16) .
C55' C60' C59' 121.5(17) .
C55' C60' C51' 119.8(18) .
C59' C60' C51' 106.1(17) .
S1 C700 S2 178(3) 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1A 1.92(2) .
Os1 C1B 1.93(2) .
Os1 C1C 1.94(2) .
Os1 N1 2.084(16) .
Os1 C1 2.244(16) .
Os1 Os2 2.9102(11) .
Os2 C2A 1.89(2) .
Os2 C2C 1.90(2) .
Os2 C2B 1.94(2) .
Os2 C100 2.22(2) .
Os2 C3 2.345(16) .
Os2 C2 2.498(17) .
Os2 Os3 2.8744(11) .
Os3 C3A 1.92(2) .
Os3 C3C 1.936(19) .
Os3 C3B 1.94(3) .
Os3 C100 1.975(18) .
Os3 C4 2.194(17) .
C100 N1 1.24(2) .
N1 C101 1.538(17) .
C101 C102 1.475(12) .
C102 C103 1.3900 .
C102 C107 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C106 C107 1.3900 .
C1A O1A 1.17(2) .
C1B O1B 1.13(3) .
C1C O1C 1.09(2) .
C2A O2A 1.16(2) .
C2B O2B 1.10(2) .
C2C O2C 1.15(3) .
C3A O3A 1.16(3) .
C3B O3B 1.20(3) .
C3C O3C 1.10(2) .
C1 C2 1.44(3) .
C1 C9 1.51(2) .
C1 C6 1.52(2) .
C2 C3 1.44(2) .
C2 C12 1.49(3) .
C3 C4 1.49(2) .
C3 C14 1.50(3) .
C4 C17 1.53(2) .
C4 C5 1.54(3) .
C5 C6 1.37(3) .
C5 C19 1.47(2) .
C6 C7 1.45(3) .
C7 C21 1.36(3) .
C7 C8 1.44(3) .
C8 C24 1.44(3) .
C8 C9 1.48(3) .
C9 C10 1.31(3) .
C10 C26 1.46(3) .
C10 C11 1.54(3) .
C11 C12 1.35(3) .
C11 C28 1.45(3) .
C12 C13 1.41(3) .
C13 C30 1.41(3) .
C13 C14 1.46(3) .
C14 C15 1.35(3) .
C15 C32 1.46(3) .
C15 C16 1.48(3) .
C16 C17 1.41(3) .
C16 C34 1.45(3) .
C17 C18 1.36(3) .
C18 C36 1.41(3) .
C18 C19 1.49(3) .
C19 C20 1.34(3) .
C20 C38 1.45(3) .
C20 C21 1.49(3) .
C21 C22 1.41(3) .
C22 C23 1.32(3) .
C22 C39 1.45(3) .
C23 C42 1.46(3) .
C23 C24 1.48(3) .
C24 C25 1.41(3) .
C25 C26 1.37(3) .
C25 C43 1.47(3) .
C26 C27 1.47(3) .
C27 C45 1.41(3) .
C27 C28 1.46(3) .
C28 C29 1.38(3) .
C29 C30 1.42(3) .
C29 C47 1.46(3) .
C30 C31 1.45(3) .
C31 C32 1.36(3) .
C31 C48 1.37(3) .
C32 C33 1.48(3) .
C33 C50 1.39(3) .
C33 C34 1.45(3) .
C34 C35 1.37(3) .
C35 C36 1.44(3) .
C35 C52 1.45(3) .
C36 C37 1.39(3) .
C37 C38 1.37(3) .
C37 C53 1.50(3) .
C38 C39 1.47(3) .
C39 C40 1.40(3) .
C40 C41 1.41(3) .
C40 C54 1.48(3) .
C41 C42 1.38(3) .
C41 C56 1.44(3) .
C42 C43 1.39(3) .
C43 C44 1.38(3) .
C44 C45 1.44(3) .
C44 C57 1.46(3) .
C45 C46 1.44(3) .
C46 C47 1.38(4) .
C46 C58 1.48(3) .
C47 C48 1.48(3) .
C48 C49 1.39(3) .
C49 C59 1.42(3) .
C49 C50 1.48(3) .
C50 C51 1.46(3) .
C51 C52 1.35(3) .
C51 C60 1.46(3) .
C52 C53 1.45(3) .
C53 C54 1.42(3) .
C54 C55 1.42(3) .
C55 C60 1.37(3) .
C55 C56 1.46(3) .
C56 C57 1.38(3) .
C57 C58 1.43(4) .
C58 C59 1.41(3) .
C59 C60 1.44(3) .
Os4 C4B 1.89(2) .
Os4 C4C 1.93(2) .
Os4 C4A 1.973(17) .
Os4 N4 2.11(2) .
Os4 C1' 2.225(15) .
Os4 Os5 2.8983(10) .
Os5 C5A 1.927(17) .
Os5 C5C 1.932(16) .
Os5 C5B 1.99(2) .
Os5 C400 2.13(3) .
Os5 C3' 2.387(17) .
Os5 C2' 2.417(15) .
Os5 Os6 2.9018(10) .
Os6 C6C 1.86(2) .
Os6 C400 1.91(2) .
Os6 C6B 1.955(19) .
Os6 C6A 1.958(17) .
Os6 C4' 2.228(15) .
C400 N4 1.230(10) .
N4 C401 1.64(3) .
C401 C402 1.48(3) .
C402 C403 1.3900 .
C402 C407 1.3900 .
C403 C404 1.3900 .
C404 C405 1.3900 .
C405 C406 1.3900 .
C406 C407 1.3900 .
C4A O4A 1.08(2) .
C4B O4B 1.14(3) .
C4C O4C 1.17(3) .
C5A O5A 1.10(2) .
C5B O5B 1.09(2) .
C5C O5C 1.11(2) .
C6A O6A 1.11(2) .
C6B O6B 1.12(2) .
C6C O6C 1.10(2) .
C1' C2' 1.49(2) .
C1' C9' 1.52(2) .
C1' C6' 1.53(2) .
C2' C3' 1.43(2) .
C2' C12' 1.47(2) .
C3' C14' 1.45(3) .
C3' C4' 1.53(3) .
C4' C5' 1.50(2) .
C4' C17' 1.54(2) .
C5' C6' 1.35(2) .
C5' C19' 1.45(2) .
C6' C7' 1.45(2) .
C7' C21' 1.37(2) .
C7' C8' 1.43(2) .
C8' C24' 1.43(2) .
C8' C9' 1.43(3) .
C9' C10' 1.33(3) .
C10' C26' 1.44(3) .
C10' C11' 1.46(3) .
C11' C12' 1.37(2) .
C11' C28' 1.47(3) .
C12' C13' 1.44(3) .
C13' C30' 1.41(2) .
C13' C14' 1.47(3) .
C14' C15' 1.38(2) .
C15' C32' 1.44(3) .
C15' C16' 1.47(3) .
C16' C17' 1.36(3) .
C16' C34' 1.44(2) .
C17' C18' 1.46(3) .
C18' C36' 1.39(2) .
C18' C19' 1.44(3) .
C19' C20' 1.42(2) .
C20' C21' 1.42(3) .
C20' C38' 1.44(2) .
C21' C22' 1.45(3) .
C22' C23' 1.40(3) .
C22' C39' 1.42(3) .
C23' C24' 1.42(3) .
C23' C42' 1.44(3) .
C24' C25' 1.44(3) .
C25' C26' 1.42(3) .
C25' C43' 1.46(3) .
C26' C27' 1.44(3) .
C27' C45' 1.40(3) .
C27' C28' 1.43(3) .
C28' C29' 1.36(3) .
C29' C30' 1.44(3) .
C29' C47' 1.46(3) .
C30' C31' 1.42(3) .
C31' C32' 1.38(3) .
C31' C48' 1.46(3) .
C32' C33' 1.46(3) .
C33' C50' 1.39(3) .
C33' C34' 1.45(3) .
C34' C35' 1.38(3) .
C35' C52' 1.43(3) .
C35' C36' 1.45(3) .
C36' C37' 1.44(3) .
C37' C38' 1.40(3) .
C37' C53' 1.45(2) .
C38' C39' 1.46(3) .
C39' C40' 1.39(3) .
C40' C41' 1.45(3) .
C40' C54' 1.48(3) .
C41' C42' 1.38(3) .
C41' C56' 1.47(3) .
C42' C43' 1.45(3) .
C43' C44' 1.37(3) .
C44' C45' 1.45(3) .
C44' C57' 1.45(3) .
C45' C46' 1.43(3) .
C46' C47' 1.39(3) .
C46' C58' 1.44(3) .
C47' C48' 1.43(3) .
C48' C49' 1.41(3) .
C49' C59' 1.45(3) .
C49' C50' 1.47(3) .
C50' C51' 1.45(3) .
C51' C52' 1.39(3) .
C51' C60' 1.48(3) .
C52' C53' 1.44(3) .
C53' C54' 1.40(2) .
C54' C55' 1.42(3) .
C55' C60' 1.35(3) .
C55' C56' 1.42(3) .
C56' C57' 1.37(3) .
C57' C58' 1.44(3) .
C58' C59' 1.41(3) .
C59' C60' 1.46(3) .
C700 S1 1.486(8) .
C700 S2 1.489(8) 2_545
S2 C700 1.489(8) 2_545
