#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:17:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180070 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051684.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_7051684
loop_
_publ_author_name
'Kizas, Ol'ga A.'
'Erdyakov, Sergey Yu.'
'Antonov, Dmitrii Yu.'
'Godovikov, Ivan A.'
'Vorontsov, Evgenii V.'
'Dolgushin, Fedor M.'
'Ezernitskaya, Mariam G.'
'Barakovskaya, Irina G.'
_publ_section_title
;
 Reactions of H2Os3(CO)10 with triallylboranes: formation of novel
 triosmium boron-containing olefin clusters
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1760
_journal_paper_doi               10.1039/b822277k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C20 H19 B O10 Os3, 0.25(C5 H12)'
_chemical_formula_sum            'C21.25 H22 B O10 Os3'
_chemical_formula_weight         1018.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                93.9240(10)
_cell_angle_beta                 98.0350(10)
_cell_angle_gamma                102.9230(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6191(5)
_cell_length_b                   14.8240(7)
_cell_length_c                   19.2700(10)
_cell_measurement_reflns_used    8281
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.3
_cell_volume                     2637.7(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29025
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    14.466
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.832
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         13834
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                9729
_reflns_number_total             13834
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b822277k.txt
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7051684
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1A Os 0.36627(3) 0.810314(17) 0.144202(14) 0.01950(6) Uani 1 1 d . . .
Os2A Os 0.59040(3) 0.769852(17) 0.065275(13) 0.01742(6) Uani 1 1 d . . .
Os3A Os 0.30989(3) 0.646228(17) 0.046799(14) 0.01871(6) Uani 1 1 d . . .
O1A O 0.2631(6) 0.9191(3) 0.0238(3) 0.0377(13) Uani 1 1 d . . .
O2A O 0.4624(5) 0.6981(3) 0.2628(3) 0.0298(12) Uani 1 1 d . . .
O3A O 0.0719(7) 0.7701(4) 0.1908(4) 0.0578(18) Uani 1 1 d . . .
O4A O 0.5040(6) 0.8833(4) -0.0538(3) 0.0390(14) Uani 1 1 d . . .
O5A O 0.6989(5) 0.6558(3) 0.1804(2) 0.0271(11) Uani 1 1 d . . .
O6A O 0.6967(6) 0.6546(4) -0.0434(3) 0.0445(15) Uani 1 1 d . . .
O7A O 0.2140(6) 0.7519(3) -0.0767(3) 0.0346(13) Uani 1 1 d . . .
O8A O 0.4032(5) 0.5275(3) 0.1624(2) 0.0269(11) Uani 1 1 d . . .
O9A O 0.3574(6) 0.5002(3) -0.0604(3) 0.0361(13) Uani 1 1 d . . .
O10A O -0.0090(6) 0.5807(3) 0.0608(3) 0.0360(13) Uani 1 1 d . . .
B1A B 0.6531(8) 0.9061(5) 0.1802(4) 0.0166(15) Uani 1 1 d U . .
C1A C 0.2996(7) 0.8759(4) 0.0666(4) 0.0245(16) Uani 1 1 d . . .
C2A C 0.4317(7) 0.7403(5) 0.2173(4) 0.0233(15) Uani 1 1 d . . .
C3A C 0.1840(9) 0.7848(5) 0.1729(4) 0.0359(19) Uani 1 1 d . . .
C4A C 0.5309(7) 0.8409(5) -0.0088(4) 0.0246(15) Uani 1 1 d . . .
C5A C 0.6554(7) 0.6985(4) 0.1396(3) 0.0208(14) Uani 1 1 d . . .
C6A C 0.6555(8) 0.6979(5) -0.0019(4) 0.0296(17) Uani 1 1 d . . .
C7A C 0.2537(7) 0.7165(5) -0.0297(4) 0.0264(16) Uani 1 1 d . . .
C8A C 0.3721(7) 0.5755(4) 0.1214(3) 0.0198(14) Uani 1 1 d . . .
C9A C 0.3394(7) 0.5541(5) -0.0205(4) 0.0243(15) Uani 1 1 d . . .
C10A C 0.1122(8) 0.6033(5) 0.0563(4) 0.0257(16) Uani 1 1 d . . .
C11A C 0.5239(7) 0.9467(4) 0.1802(4) 0.0229(15) Uani 1 1 d . . .
H11A H 0.5199 0.9928 0.1449 0.027 Uiso 1 1 calc R . .
C12A C 0.4197(9) 0.9459(5) 0.2246(4) 0.0363(19) Uani 1 1 d . . .
C13A C 0.3123(9) 1.0084(5) 0.2125(5) 0.046(2) Uani 1 1 d . . .
H13A H 0.3536 1.0694 0.2394 0.069 Uiso 1 1 calc R . .
H13B H 0.2217 0.9794 0.2282 0.069 Uiso 1 1 calc R . .
H13C H 0.2935 1.0163 0.1622 0.069 Uiso 1 1 calc R . .
C131 C 0.4380(11) 0.9245(7) 0.2991(4) 0.058(3) Uani 1 1 d . . .
H13D H 0.4955 0.9800 0.3293 0.087 Uiso 1 1 calc R . .
H13E H 0.4877 0.8737 0.3036 0.087 Uiso 1 1 calc R . .
H13F H 0.3429 0.9058 0.3137 0.087 Uiso 1 1 calc R . .
C14A C 0.7237(7) 0.9120(4) 0.1115(4) 0.0230(15) Uani 1 1 d . . .
H14A H 0.7100 0.9646 0.0836 0.028 Uiso 1 1 calc R . .
C15A C 0.8215(8) 0.8626(5) 0.0906(4) 0.0309(17) Uani 1 1 d . . .
H15A H 0.8828 0.8441 0.1309 0.037 Uiso 1 1 calc R . .
C16A C 0.8985(9) 0.8870(6) 0.0302(5) 0.050(2) Uani 1 1 d . . .
H16A H 0.9891 0.9333 0.0471 0.075 Uiso 1 1 calc R . .
H16B H 0.8376 0.9127 -0.0044 0.075 Uiso 1 1 calc R . .
H16C H 0.9195 0.8310 0.0082 0.075 Uiso 1 1 calc R . .
C17A C 0.7505(8) 0.8790(5) 0.2489(4) 0.0289(17) Uani 1 1 d . . .
H17A H 0.6868 0.8498 0.2814 0.035 Uiso 1 1 calc R . .
H17B H 0.8052 0.8341 0.2337 0.035 Uiso 1 1 calc R . .
C18A C 0.8557(9) 0.9684(5) 0.2867(4) 0.039(2) Uani 1 1 d . . .
H18A H 0.9060 1.0026 0.2515 0.046 Uiso 1 1 calc R . .
H18B H 0.7996 1.0086 0.3075 0.046 Uiso 1 1 calc R . .
C19A C 0.9664(10) 0.9506(6) 0.3436(5) 0.055(3) Uani 1 1 d . . .
H19A H 1.0345 1.0095 0.3629 0.083 Uiso 1 1 calc R . .
H19B H 1.0189 0.9080 0.3240 0.083 Uiso 1 1 calc R . .
H19C H 0.9183 0.9227 0.3813 0.083 Uiso 1 1 calc R . .
Os1B Os 0.20199(3) 0.435968(17) 0.336086(13) 0.01771(6) Uani 1 1 d . . .
Os2B Os -0.08406(3) 0.309195(17) 0.295762(13) 0.01835(6) Uani 1 1 d . . .
Os3B Os 0.15409(3) 0.284038(18) 0.227556(14) 0.01986(6) Uani 1 1 d . . .
O1B O 0.2842(6) 0.3151(3) 0.4513(3) 0.0333(12) Uani 1 1 d . . .
O2B O 0.1335(5) 0.5628(3) 0.2230(2) 0.0275(11) Uani 1 1 d . . .
O3B O 0.5208(6) 0.5014(4) 0.3286(3) 0.0415(14) Uani 1 1 d . . .
O4B O -0.0172(6) 0.1831(4) 0.4096(3) 0.0371(13) Uani 1 1 d . . .
O5B O -0.1716(5) 0.4323(3) 0.1831(2) 0.0270(11) Uani 1 1 d . . .
O6B O -0.2957(6) 0.1452(3) 0.2075(3) 0.0408(14) Uani 1 1 d . . .
O7B O 0.2373(6) 0.1591(3) 0.3400(3) 0.0353(13) Uani 1 1 d . . .
O8B O 0.0725(5) 0.4043(3) 0.1114(3) 0.0283(11) Uani 1 1 d . . .
O9B O -0.0014(6) 0.1092(4) 0.1296(3) 0.0436(15) Uani 1 1 d . . .
O10B O 0.4573(6) 0.3113(4) 0.1909(3) 0.0431(14) Uani 1 1 d . . .
B1B B -0.0434(8) 0.4757(5) 0.3789(4) 0.0144(14) Uani 1 1 d U . .
C1B C 0.2491(7) 0.3566(5) 0.4072(3) 0.0216(15) Uani 1 1 d . . .
C2B C 0.1531(7) 0.5143(5) 0.2638(4) 0.0214(15) Uani 1 1 d . . .
C3B C 0.4013(8) 0.4761(5) 0.3301(4) 0.0269(16) Uani 1 1 d . . .
C4B C -0.0375(7) 0.2295(5) 0.3663(4) 0.0240(15) Uani 1 1 d . . .
C5B C -0.1335(7) 0.3899(4) 0.2252(4) 0.0216(15) Uani 1 1 d . . .
C6B C -0.2157(8) 0.2060(5) 0.2404(4) 0.0264(16) Uani 1 1 d . . .
C7B C 0.2048(8) 0.2073(5) 0.3013(4) 0.0229(15) Uani 1 1 d . . .
C8B C 0.1007(7) 0.3618(4) 0.1560(4) 0.0217(15) Uani 1 1 d . . .
C9B C 0.0543(8) 0.1743(5) 0.1665(4) 0.0281(17) Uani 1 1 d . . .
C10B C 0.3448(8) 0.3022(5) 0.2038(4) 0.0280(17) Uani 1 1 d . . .
C11B C 0.1085(7) 0.4984(4) 0.4230(3) 0.0204(14) Uani 1 1 d . . .
H11B H 0.1132 0.4646 0.4661 0.024 Uiso 1 1 calc R . .
C12B C 0.2360(7) 0.5663(5) 0.4214(4) 0.0250(15) Uani 1 1 d . . .
C13B C 0.3629(8) 0.5740(6) 0.4779(4) 0.038(2) Uani 1 1 d . . .
H13G H 0.3573 0.6175 0.5175 0.056 Uiso 1 1 calc R . .
H13H H 0.4524 0.5969 0.4591 0.056 Uiso 1 1 calc R . .
H13I H 0.3621 0.5127 0.4941 0.056 Uiso 1 1 calc R . .
C132 C 0.2399(9) 0.6562(5) 0.3905(4) 0.038(2) Uani 1 1 d . . .
H13J H 0.2438 0.7053 0.4280 0.057 Uiso 1 1 calc R . .
H13K H 0.1528 0.6500 0.3557 0.057 Uiso 1 1 calc R . .
H13L H 0.3256 0.6725 0.3676 0.057 Uiso 1 1 calc R . .
C14B C -0.1487(7) 0.3832(4) 0.3868(3) 0.0221(15) Uani 1 1 d . . .
H14B H -0.1306 0.3576 0.4330 0.027 Uiso 1 1 calc R . .
C15B C -0.2780(7) 0.3379(5) 0.3430(4) 0.0258(16) Uani 1 1 d . . .
H15B H -0.3267 0.3814 0.3170 0.031 Uiso 1 1 calc R . .
C16B C -0.3833(8) 0.2546(6) 0.3626(4) 0.041(2) Uani 1 1 d . . .
H16D H -0.4531 0.2762 0.3881 0.061 Uiso 1 1 calc R . .
H16E H -0.3301 0.2188 0.3927 0.061 Uiso 1 1 calc R . .
H16F H -0.4346 0.2151 0.3197 0.061 Uiso 1 1 calc R . .
C17B C -0.1121(7) 0.5538(4) 0.3382(3) 0.0211(14) Uani 1 1 d . . .
H17C H -0.0421 0.5891 0.3110 0.025 Uiso 1 1 calc R . .
H17D H -0.2017 0.5234 0.3054 0.025 Uiso 1 1 calc R . .
C18B C -0.1444(8) 0.6188(5) 0.3964(4) 0.0269(16) Uani 1 1 d . . .
H18C H -0.2175 0.5822 0.4214 0.032 Uiso 1 1 calc R . .
H18D H -0.0552 0.6433 0.4309 0.032 Uiso 1 1 calc R . .
C19B C -0.1987(9) 0.6990(5) 0.3692(5) 0.042(2) Uani 1 1 d . . .
H19D H -0.2157 0.7381 0.4088 0.063 Uiso 1 1 calc R . .
H19E H -0.2893 0.6754 0.3365 0.063 Uiso 1 1 calc R . .
H19F H -0.1267 0.7359 0.3447 0.063 Uiso 1 1 calc R . .
C1S C 0.5000 1.0000 0.5000 0.138(10) Uani 1 2 d SD . .
H1SA H 0.5159 1.0326 0.4594 0.165 Uiso 0.50 1 d PR A .
H1SB H 0.5506 1.0423 0.5402 0.165 Uiso 0.50 1 d PR . .
C2S C 0.559(3) 0.9156(17) 0.4923(18) 0.24(3) Uani 0.50 1 d PD A 1
H2SA H 0.5054 0.8722 0.4533 0.291 Uiso 0.50 1 d PR A 1
H2SB H 0.5456 0.8847 0.5339 0.291 Uiso 0.50 1 d PR A 1
C2S' C 0.661(2) 1.0228(18) 0.4961(16) 0.18(2) Uani 0.50 1 d PD A 2
H2SC H 0.6873 1.0512 0.4550 0.213 Uiso 0.50 1 d PR A 2
H2SD H 0.7222 1.0567 0.5377 0.213 Uiso 0.50 1 d PR A 2
C3S C 0.719(2) 0.9372(15) 0.4902(7) 0.199(11) Uani 1 1 d D . .
H3SA H 0.7411 0.8757 0.4880 0.299 Uiso 0.50 1 d PR A .
H3SB H 0.7780 0.9760 0.5319 0.299 Uiso 0.50 1 d PR . .
H3SC H 0.7414 0.9666 0.4477 0.299 Uiso 0.50 1 d PR . .
H3SD H 0.8211 0.9472 0.4894 0.299 Uiso 0.50 1 d PR . .
H3SE H 0.6949 0.9020 0.5286 0.299 Uiso 0.50 1 d PR . .
H3SF H 0.6668 0.9034 0.4466 0.299 Uiso 0.50 1 d PR . .
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'
B B 0.0013 0.0007 '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'
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
C3A Os1A C2A 88.6(3) . . ?
C3A Os1A C1A 92.1(3) . . ?
C2A Os1A C1A 177.0(3) . . ?
C3A Os1A C11A 120.4(3) . . ?
C2A Os1A C11A 98.1(3) . . ?
C1A Os1A C11A 84.0(3) . . ?
C3A Os1A C12A 85.7(3) . . ?
C2A Os1A C12A 90.8(3) . . ?
C1A Os1A C12A 92.1(3) . . ?
C11A Os1A C12A 35.4(2) . . ?
C3A Os1A Os3A 95.8(2) . . ?
C2A Os1A Os3A 88.66(19) . . ?
C1A Os1A Os3A 88.41(18) . . ?
C11A Os1A Os3A 143.24(18) . . ?
C12A Os1A Os3A 178.40(19) . . ?
C3A Os1A Os2A 154.7(2) . . ?
C2A Os1A Os2A 89.2(2) . . ?
C1A Os1A Os2A 88.9(2) . . ?
C11A Os1A Os2A 84.94(18) . . ?
C12A Os1A Os2A 119.5(2) . . ?
Os3A Os1A Os2A 58.939(9) . . ?
C6A Os2A C4A 88.5(3) . . ?
C6A Os2A C5A 90.6(3) . . ?
C4A Os2A C5A 178.6(3) . . ?
C6A Os2A C14A 120.9(3) . . ?
C4A Os2A C14A 81.4(3) . . ?
C5A Os2A C14A 98.0(2) . . ?
C6A Os2A C15A 88.1(3) . . ?
C4A Os2A C15A 93.7(3) . . ?
C5A Os2A C15A 85.1(3) . . ?
C14A Os2A C15A 35.7(2) . . ?
C6A Os2A Os3A 93.2(2) . . ?
C4A Os2A Os3A 92.0(2) . . ?
C5A Os2A Os3A 89.15(19) . . ?
C14A Os2A Os3A 144.79(18) . . ?
C15A Os2A Os3A 174.16(19) . . ?
C6A Os2A Os1A 152.4(2) . . ?
C4A Os2A Os1A 90.8(2) . . ?
C5A Os2A Os1A 90.48(19) . . ?
C14A Os2A Os1A 86.22(18) . . ?
C15A Os2A Os1A 119.54(18) . . ?
Os3A Os2A Os1A 59.161(9) . . ?
C10A Os3A C9A 103.3(3) . . ?
C10A Os3A C8A 92.0(3) . . ?
C9A Os3A C8A 88.8(3) . . ?
C10A Os3A C7A 89.9(3) . . ?
C9A Os3A C7A 89.7(3) . . ?
C8A Os3A C7A 177.8(3) . . ?
C10A Os3A Os2A 157.9(2) . . ?
C9A Os3A Os2A 98.6(2) . . ?
C8A Os3A Os2A 91.40(18) . . ?
C7A Os3A Os2A 87.3(2) . . ?
C10A Os3A Os1A 96.2(2) . . ?
C9A Os3A Os1A 160.5(2) . . ?
C8A Os3A Os1A 90.99(18) . . ?
C7A Os3A Os1A 89.94(19) . . ?
Os2A Os3A Os1A 61.900(9) . . ?
C11A B1A C14A 116.1(6) . . ?
C11A B1A C17A 126.7(6) . . ?
C14A B1A C17A 115.5(6) . . ?
O1A C1A Os1A 175.8(6) . . ?
O2A C2A Os1A 175.4(6) . . ?
O3A C3A Os1A 179.2(7) . . ?
O4A C4A Os2A 175.7(6) . . ?
O5A C5A Os2A 175.9(6) . . ?
O6A C6A Os2A 179.1(7) . . ?
O7A C7A Os3A 175.1(6) . . ?
O8A C8A Os3A 174.8(5) . . ?
O9A C9A Os3A 179.6(7) . . ?
O10A C10A Os3A 177.1(6) . . ?
C12A C11A B1A 134.9(7) . . ?
C12A C11A Os1A 77.2(4) . . ?
B1A C11A Os1A 93.7(4) . . ?
C12A C11A H11A 112.2 . . ?
B1A C11A H11A 112.2 . . ?
Os1A C11A H11A 112.2 . . ?
C11A C12A C131 124.6(8) . . ?
C11A C12A C13A 119.6(7) . . ?
C131 C12A C13A 110.5(8) . . ?
C11A C12A Os1A 67.4(4) . . ?
C131 C12A Os1A 112.2(6) . . ?
C13A C12A Os1A 114.4(5) . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C131 H13D 109.5 . . ?
C12A C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C12A C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C15A C14A B1A 128.0(6) . . ?
C15A C14A Os2A 74.0(4) . . ?
B1A C14A Os2A 92.1(4) . . ?
C15A C14A H14A 115.6 . . ?
B1A C14A H14A 115.6 . . ?
Os2A C14A H14A 115.6 . . ?
C14A C15A C16A 121.7(7) . . ?
C14A C15A Os2A 70.3(4) . . ?
C16A C15A Os2A 117.4(6) . . ?
C14A C15A H15A 113.5 . . ?
C16A C15A H15A 113.5 . . ?
Os2A C15A H15A 113.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A B1A 108.8(5) . . ?
C18A C17A H17A 109.9 . . ?
B1A C17A H17A 109.9 . . ?
C18A C17A H17B 109.9 . . ?
B1A C17A H17B 109.9 . . ?
H17A C17A H17B 108.3 . . ?
C19A C18A C17A 113.5(6) . . ?
C19A C18A H18A 108.9 . . ?
C17A C18A H18A 108.9 . . ?
C19A C18A H18B 108.9 . . ?
C17A C18A H18B 108.9 . . ?
H18A C18A H18B 107.7 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C3B Os1B C1B 89.5(3) . . ?
C3B Os1B C2B 90.8(3) . . ?
C1B Os1B C2B 179.3(3) . . ?
C3B Os1B C11B 120.5(3) . . ?
C1B Os1B C11B 82.3(3) . . ?
C2B Os1B C11B 98.1(3) . . ?
C3B Os1B C12B 87.1(3) . . ?
C1B Os1B C12B 92.4(3) . . ?
C2B Os1B C12B 88.2(2) . . ?
C11B Os1B C12B 35.3(2) . . ?
C3B Os1B Os3B 93.5(2) . . ?
C1B Os1B Os3B 90.58(18) . . ?
C2B Os1B Os3B 88.75(18) . . ?
C11B Os1B Os3B 144.95(16) . . ?
C12B Os1B Os3B 176.92(17) . . ?
C3B Os1B Os2B 152.8(2) . . ?
C1B Os1B Os2B 89.44(19) . . ?
C2B Os1B Os2B 89.93(19) . . ?
C11B Os1B Os2B 86.20(16) . . ?
C12B Os1B Os2B 120.08(16) . . ?
Os3B Os1B Os2B 59.336(9) . . ?
C6B Os2B C4B 90.4(3) . . ?
C6B Os2B C5B 89.5(3) . . ?
C4B Os2B C5B 179.1(3) . . ?
C6B Os2B C14B 120.8(3) . . ?
C4B Os2B C14B 82.2(3) . . ?
C5B Os2B C14B 97.1(3) . . ?
C6B Os2B C15B 87.0(3) . . ?
C4B Os2B C15B 93.9(3) . . ?
C5B Os2B C15B 85.2(3) . . ?
C14B Os2B C15B 36.0(2) . . ?
C6B Os2B Os3B 93.2(2) . . ?
C4B Os2B Os3B 91.1(2) . . ?
C5B Os2B Os3B 89.8(2) . . ?
C14B Os2B Os3B 145.15(17) . . ?
C15B Os2B Os3B 175.00(18) . . ?
C6B Os2B Os1B 152.6(2) . . ?
C4B Os2B Os1B 90.77(19) . . ?
C5B Os2B Os1B 89.67(19) . . ?
C14B Os2B Os1B 86.42(17) . . ?
C15B Os2B Os1B 120.25(16) . . ?
Os3B Os2B Os1B 59.391(9) . . ?
C9B Os3B C10B 101.3(3) . . ?
C9B Os3B C8B 90.4(3) . . ?
C10B Os3B C8B 90.9(3) . . ?
C9B Os3B C7B 90.3(3) . . ?
C10B Os3B C7B 90.3(3) . . ?
C8B Os3B C7B 178.4(3) . . ?
C9B Os3B Os2B 97.6(2) . . ?
C10B Os3B Os2B 161.0(2) . . ?
C8B Os3B Os2B 89.89(19) . . ?
C7B Os3B Os2B 88.62(19) . . ?
C9B Os3B Os1B 158.9(2) . . ?
C10B Os3B Os1B 99.7(2) . . ?
C8B Os3B Os1B 91.01(18) . . ?
C7B Os3B Os1B 87.78(18) . . ?
Os2B Os3B Os1B 61.272(9) . . ?
C11B B1B C14B 118.3(6) . . ?
C11B B1B C17B 123.0(6) . . ?
C14B B1B C17B 117.2(6) . . ?
O1B C1B Os1B 175.2(6) . . ?
O2B C2B Os1B 175.7(6) . . ?
O3B C3B Os1B 177.9(7) . . ?
O4B C4B Os2B 175.9(6) . . ?
O5B C5B Os2B 175.1(6) . . ?
O6B C6B Os2B 179.0(7) . . ?
O7B C7B Os3B 174.7(6) . . ?
O8B C8B Os3B 176.0(6) . . ?
O9B C9B Os3B 178.1(7) . . ?
O10B C10B Os3B 178.3(7) . . ?
C12B C11B B1B 133.4(6) . . ?
C12B C11B Os1B 77.6(4) . . ?
B1B C11B Os1B 92.4(4) . . ?
C12B C11B H11B 112.9 . . ?
B1B C11B H11B 112.9 . . ?
Os1B C11B H11B 112.9 . . ?
C11B C12B C132 124.1(6) . . ?
C11B C12B C13B 118.9(6) . . ?
C132 C12B C13B 111.4(6) . . ?
C11B C12B Os1B 67.1(4) . . ?
C132 C12B Os1B 114.0(5) . . ?
C13B C12B Os1B 112.9(5) . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
H13G C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12B C132 H13J 109.5 . . ?
C12B C132 H13K 109.5 . . ?
H13J C132 H13K 109.5 . . ?
C12B C132 H13L 109.5 . . ?
H13J C132 H13L 109.5 . . ?
H13K C132 H13L 109.5 . . ?
C15B C14B B1B 128.7(6) . . ?
C15B C14B Os2B 74.2(4) . . ?
B1B C14B Os2B 92.2(4) . . ?
C15B C14B H14B 115.2 . . ?
B1B C14B H14B 115.2 . . ?
Os2B C14B H14B 115.2 . . ?
C14B C15B C16B 123.2(7) . . ?
C14B C15B Os2B 69.8(4) . . ?
C16B C15B Os2B 117.0(5) . . ?
C14B C15B H15B 113.3 . . ?
C16B C15B H15B 113.3 . . ?
Os2B C15B H15B 113.3 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B B1B 105.9(5) . . ?
C18B C17B H17C 110.5 . . ?
B1B C17B H17C 110.5 . . ?
C18B C17B H17D 110.5 . . ?
B1B C17B H17D 110.5 . . ?
H17C C17B H17D 108.7 . . ?
C19B C18B C17B 113.5(6) . . ?
C19B C18B H18C 108.9 . . ?
C17B C18B H18C 108.9 . . ?
C19B C18B H18D 108.9 . . ?
C17B C18B H18D 108.9 . . ?
H18C C18B H18D 107.7 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C2S C1S C2S' 113.2(15) . 2_676 ?
C2S C1S C2S' 113.2(15) 2_676 . ?
C2S C1S H1SA 106.9 . . ?
C2S' C1S H1SA 108.8 2_676 . ?
C2S C1S H1SB 112.3 . . ?
C2S' C1S H1SB 109.0 2_676 . ?
H1SA C1S H1SB 106.3 . . ?
C1S C2S C3S 113.7(18) . . ?
C1S C2S H2SA 112.0 . . ?
C3S C2S H2SA 111.9 . . ?
C1S C2S H2SB 106.2 . . ?
C3S C2S H2SB 106.3 . . ?
H2SA C2S H2SB 106.1 . . ?
C1S C2S H3SE 127.1 . . ?
H2SA C2S H3SE 120.0 . . ?
C1S C2S H3SF 125.1 . . ?
H2SB C2S H3SF 124.6 . . ?
C3S C2S' C1S 112.4(17) . . ?
C3S C2S' H1SA 125.6 . . ?
C3S C2S' H1SB 128.2 . . ?
C3S C2S' H2SC 101.3 . . ?
C1S C2S' H2SC 115.1 . . ?
H1SB C2S' H2SC 127.9 . . ?
C3S C2S' H2SD 101.1 . . ?
C1S C2S' H2SD 115.0 . . ?
H1SA C2S' H2SD 130.5 . . ?
H2SC C2S' H2SD 110.2 . . ?
C1S C2S' H3SB 127.8 . . ?
H1SB C2S' H3SB 116.5 . . ?
H2SC C2S' H3SB 112.8 . . ?
C2S C3S H3SA 103.3 . . ?
C2S C3S H3SB 113.8 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 111.1 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S' C3S H3SD 116.2 . . ?
C2S' C3S H3SE 107.9 . . ?
H3SD C3S H3SE 109.5 . . ?
C2S' C3S H3SF 104.0 . . ?
H3SD C3S H3SF 109.5 . . ?
H3SE C3S H3SF 109.5 . . ?
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
Os1A C3A 1.878(8) . ?
Os1A C2A 1.924(7) . ?
Os1A C1A 1.950(7) . ?
Os1A C11A 2.239(6) . ?
Os1A C12A 2.365(8) . ?
Os1A Os3A 2.8695(4) . ?
Os1A Os2A 2.9481(4) . ?
Os2A C6A 1.882(8) . ?
Os2A C4A 1.929(7) . ?
Os2A C5A 1.952(7) . ?
Os2A C14A 2.257(6) . ?
Os2A C15A 2.304(7) . ?
Os2A Os3A 2.8629(4) . ?
Os3A C10A 1.904(8) . ?
Os3A C9A 1.913(7) . ?
Os3A C8A 1.942(7) . ?
Os3A C7A 1.947(8) . ?
O1A C1A 1.142(8) . ?
O2A C2A 1.154(8) . ?
O3A C3A 1.157(9) . ?
O4A C4A 1.141(8) . ?
O5A C5A 1.136(7) . ?
O6A C6A 1.157(8) . ?
O7A C7A 1.139(8) . ?
O8A C8A 1.152(7) . ?
O9A C9A 1.130(8) . ?
O10A C10A 1.156(8) . ?
B1A C11A 1.497(10) . ?
B1A C14A 1.568(10) . ?
B1A C17A 1.639(10) . ?
C11A C12A 1.404(10) . ?
C11A H11A 1.0000 . ?
C12A C131 1.487(11) . ?
C12A C13A 1.540(11) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C14A C15A 1.398(10) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.486(10) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.540(9) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.499(10) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
Os1B C3B 1.899(8) . ?
Os1B C1B 1.938(7) . ?
Os1B C2B 1.946(7) . ?
Os1B C11B 2.247(6) . ?
Os1B C12B 2.382(7) . ?
Os1B Os3B 2.8776(4) . ?
Os1B Os2B 2.9319(4) . ?
Os2B C6B 1.900(7) . ?
Os2B C4B 1.932(8) . ?
Os2B C5B 1.950(7) . ?
Os2B C14B 2.239(6) . ?
Os2B C15B 2.296(7) . ?
Os2B Os3B 2.8759(4) . ?
Os3B C9B 1.917(7) . ?
Os3B C10B 1.918(8) . ?
Os3B C8B 1.943(7) . ?
Os3B C7B 1.956(7) . ?
O1B C1B 1.139(8) . ?
O2B C2B 1.128(8) . ?
O3B C3B 1.131(8) . ?
O4B C4B 1.141(8) . ?
O5B C5B 1.130(8) . ?
O6B C6B 1.133(8) . ?
O7B C7B 1.129(8) . ?
O8B C8B 1.139(8) . ?
O9B C9B 1.137(8) . ?
O10B C10B 1.125(8) . ?
B1B C11B 1.537(9) . ?
B1B C14B 1.542(9) . ?
B1B C17B 1.648(10) . ?
C11B C12B 1.408(9) . ?
C11B H11B 1.0000 . ?
C12B C132 1.491(10) . ?
C12B C13B 1.497(10) . ?
C13B H13G 0.9800 . ?
C13B H13H 0.9800 . ?
C13B H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C132 H13K 0.9800 . ?
C132 H13L 0.9800 . ?
C14B C15B 1.402(9) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.518(9) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.538(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.499(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C1S C2S 1.494(18) 2_676 ?
C1S C2S 1.494(18) . ?
C1S C2S' 1.524(18) 2_676 ?
C1S C2S' 1.524(18) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C2S C3S 1.508(18) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9601 . ?
C2S' C3S 1.501(18) . ?
C2S' H2SC 0.9599 . ?
C2S' H2SD 0.9600 . ?
C3S H3SA 0.9799 . ?
C3S H3SB 0.9801 . ?
C3S H3SC 0.9801 . ?
C3S H3SD 0.9600 . ?
C3S H3SE 0.9599 . ?
C3S H3SF 0.9598 . ?
