#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/74/4307491.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_4307491
loop_
_publ_author_name
'Maribel Arroyo'
'Sylvain Bernès'
'Margarita Cerón'
'Verónica Cortina'
'Consuelo Mendoza'
'Hugo Torrens'
_publ_contact_author_address
;
Centro de Química del Instituto de Ciencias de la BUAP 
Edificio 193 del Complejo de Ciencias 
Ciudad Universitaria 
San Manuel 
72571 Puebla, Pue. 
Mexico
;
_publ_contact_author_email       slarroyo@siu.buap.mx
_publ_contact_author_fax         (52)2222295551
_publ_contact_author_name        'Arroyo, Maribel'
_publ_contact_author_phone       (52)2222295500x7293
_publ_section_title
;
Carbon-Fluorine Bond Cleavage in the Preparation of Osmium(III) and
Osmium(IV) Fluorothiolate Complexes. Fluorine by Fluorine NMR-Assignment
and Fluxional Processes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4857
_journal_page_last               4867
_journal_paper_doi               10.1021/ic0619660
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C30 F24 Os S5, 0.5(H2 O)'
_chemical_formula_sum            'C30 H F24 O0.5 Os S5'
_chemical_formula_weight         1175.81
_chemical_melting_point          393
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-02-15
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 95.561(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8936(15)
_cell_length_b                   16.227(2)
_cell_length_c                   15.9492(14)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      13.51
_cell_measurement_theta_min      4.89
_cell_volume                     3836.4(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'Scintillation counter'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10440
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_type              FN4
_diffrn_source_voltage           50
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.739
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XSCAnS (Bruker, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00085(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0423
_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/[σ²(Fo²)+(0.0571P)²+5.2219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                6706
_reflns_number_total             8767
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0619660si20061013_021620_2.cif
_cod_data_source_block           cm10vc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        3836.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C30 H F24 O0.50 Os S5'
_cod_database_code               4307491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.212879(13) 0.077261(13) 0.709900(12) 0.04683(9) Uani 1 1 d . . .
S1 S 0.13494(9) 0.07628(8) 0.83286(9) 0.0517(3) Uani 1 1 d . . .
S2 S 0.29943(10) 0.17550(10) 0.76799(9) 0.0601(4) Uani 1 1 d . . .
S3 S 0.25925(10) -0.05143(9) 0.72344(9) 0.0568(3) Uani 1 1 d . . .
S4 S 0.08094(10) 0.09699(11) 0.63328(9) 0.0607(4) Uani 1 1 d . . .
S5 S 0.29785(10) 0.09310(10) 0.59037(9) 0.0599(4) Uani 1 1 d . . .
C1 C 0.0259(4) 0.1219(4) 0.8192(3) 0.0564(13) Uani 1 1 d . . .
C2 C -0.0469(4) 0.0747(5) 0.8396(4) 0.0701(18) Uani 1 1 d . . .
C3 C -0.1336(5) 0.1073(7) 0.8275(5) 0.094(3) Uani 1 1 d . . .
C4 C -0.1478(5) 0.1822(8) 0.7969(6) 0.102(3) Uani 1 1 d . . .
C5 C -0.0787(6) 0.2308(6) 0.7755(4) 0.092(3) Uani 1 1 d . . .
C6 C 0.0095(5) 0.2001(5) 0.7880(4) 0.0721(17) Uani 1 1 d . . .
C7 C 0.1944(4) 0.1490(4) 0.9000(3) 0.0554(13) Uani 1 1 d . . .
C8 C 0.1729(5) 0.1591(4) 0.9816(4) 0.0697(16) Uani 1 1 d . . .
C9 C 0.2246(6) 0.2110(5) 1.0359(4) 0.084(2) Uani 1 1 d . . .
C10 C 0.2967(6) 0.2506(5) 1.0096(4) 0.081(2) Uani 1 1 d . . .
C11 C 0.3189(5) 0.2410(4) 0.9279(4) 0.0709(17) Uani 1 1 d . . .
C12 C 0.2672(4) 0.1901(4) 0.8719(3) 0.0589(14) Uani 1 1 d . . .
C13 C 0.2060(4) -0.1035(3) 0.8022(3) 0.0496(11) Uani 1 1 d . . .
C14 C 0.1150(4) -0.1230(3) 0.7932(3) 0.0539(12) Uani 1 1 d . . .
C15 C 0.0729(4) -0.1631(4) 0.8548(4) 0.0636(15) Uani 1 1 d . . .
C16 C 0.1238(5) -0.1852(4) 0.9278(4) 0.0691(17) Uani 1 1 d . . .
C17 C 0.2134(5) -0.1685(4) 0.9384(4) 0.0733(18) Uani 1 1 d . . .
C18 C 0.2539(4) -0.1298(4) 0.8768(4) 0.0640(15) Uani 1 1 d . . .
C19 C 0.0960(4) 0.0990(4) 0.5248(4) 0.0569(13) Uani 1 1 d . . .
C20 C 0.1161(4) 0.0285(5) 0.4807(4) 0.0659(16) Uani 1 1 d . . .
C21 C 0.1326(4) 0.0317(5) 0.3981(4) 0.0745(19) Uani 1 1 d . . .
C22 C 0.1284(4) 0.1043(6) 0.3561(4) 0.077(2) Uani 1 1 d . . .
C23 C 0.1049(5) 0.1762(5) 0.3955(4) 0.0775(19) Uani 1 1 d . . .
C24 C 0.0889(4) 0.1719(5) 0.4798(4) 0.0676(16) Uani 1 1 d . . .
C25 C 0.3989(4) 0.0355(4) 0.6059(4) 0.0595(14) Uani 1 1 d . . .
C26 C 0.4040(6) -0.0431(5) 0.5770(4) 0.078(2) Uani 1 1 d . . .
C27 C 0.4875(10) -0.0857(6) 0.5835(7) 0.124(5) Uani 1 1 d . . .
C28 C 0.5633(8) -0.0465(11) 0.6161(8) 0.129(5) Uani 1 1 d . . .
C29 C 0.5593(5) 0.0305(9) 0.6424(6) 0.108(3) Uani 1 1 d . . .
C30 C 0.4792(5) 0.0710(6) 0.6396(5) 0.081(2) Uani 1 1 d . . .
F2 F -0.0339(3) -0.0002(3) 0.8711(3) 0.0982(14) Uani 1 1 d . . .
F3 F -0.2020(3) 0.0607(5) 0.8482(5) 0.151(3) Uani 1 1 d . . .
F4 F -0.2320(4) 0.2137(6) 0.7851(4) 0.160(3) Uani 1 1 d . . .
F5 F -0.0918(4) 0.3059(4) 0.7437(3) 0.132(2) Uani 1 1 d . . .
F6 F 0.0780(3) 0.2480(3) 0.7700(3) 0.0886(12) Uani 1 1 d . . .
F8 F 0.1033(3) 0.1185(3) 1.0087(2) 0.0913(13) Uani 1 1 d . . .
F9 F 0.2043(4) 0.2201(4) 1.1154(3) 0.1230(19) Uani 1 1 d . . .
F10 F 0.3479(4) 0.2984(3) 1.0628(3) 0.1165(18) Uani 1 1 d . . .
F11 F 0.3894(3) 0.2812(3) 0.9028(3) 0.0987(14) Uani 1 1 d . . .
F14 F 0.0635(3) -0.0984(3) 0.7237(2) 0.0815(11) Uani 1 1 d . . .
F15 F -0.0146(3) -0.1794(3) 0.8445(3) 0.0878(12) Uani 1 1 d . . .
F16 F 0.0833(3) -0.2236(3) 0.9882(3) 0.1035(15) Uani 1 1 d . . .
F17 F 0.2601(3) -0.1909(4) 1.0107(3) 0.1147(17) Uani 1 1 d . . .
F18 F 0.3431(3) -0.1143(4) 0.8878(3) 0.1039(15) Uani 1 1 d . . .
F20 F 0.1228(3) -0.0436(3) 0.5221(3) 0.0846(11) Uani 1 1 d . . .
F21 F 0.1542(3) -0.0377(4) 0.3578(3) 0.1038(15) Uani 1 1 d . . .
F22 F 0.1455(3) 0.1067(4) 0.2757(3) 0.1134(17) Uani 1 1 d . . .
F23 F 0.0965(4) 0.2454(3) 0.3536(3) 0.1117(16) Uani 1 1 d . . .
F24 F 0.0664(3) 0.2417(3) 0.5182(3) 0.0888(12) Uani 1 1 d . . .
F26 F 0.3305(4) -0.0817(3) 0.5407(3) 0.1111(17) Uani 1 1 d . . .
F27 F 0.4851(6) -0.1647(4) 0.5547(4) 0.183(4) Uani 1 1 d . . .
F28 F 0.6383(5) -0.0934(6) 0.6170(5) 0.198(4) Uani 1 1 d . . .
F29 F 0.6362(4) 0.0668(6) 0.6725(5) 0.188(4) Uani 1 1 d . . .
F30 F 0.4803(3) 0.1483(4) 0.6673(4) 0.1138(16) Uani 1 1 d . . .
O1 O 0.583(3) -0.009(2) 0.882(3) 0.196(18) Uani 0.25 1 d P . .
H1A H 0.5500 -0.0360 0.8450 0.235 Uiso 0.25 1 d PR . .
H1B H 0.5564 0.0046 0.9245 0.235 Uiso 0.25 1 d PR . .
O2 O 0.5000 0.0000 1.0000 0.36(3) Uani 0.50 2 d SP . .
H2A H 0.4916 0.0345 1.0386 0.433 Uiso 0.25 1 d PR . .
H2B H 0.4551 -0.0307 0.9849 0.433 Uiso 0.25 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -1 2
-2 -1 -3
2 -2 -3
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
S2 Os1 S3 118.73(6) . . ?
S2 Os1 S4 125.14(6) . . ?
S3 Os1 S4 116.11(6) . . ?
S2 Os1 S1 88.30(5) . . ?
S3 Os1 S1 94.96(5) . . ?
S4 Os1 S1 88.75(5) . . ?
S2 Os1 S5 85.66(6) . . ?
S3 Os1 S5 89.71(5) . . ?
S4 Os1 S5 93.08(5) . . ?
S1 Os1 S5 173.64(5) . . ?
C7 S1 C1 101.2(3) . . ?
C7 S1 Os1 103.83(19) . . ?
C1 S1 Os1 114.21(19) . . ?
C12 S2 Os1 106.8(2) . . ?
C13 S3 Os1 111.44(18) . . ?
C19 S4 Os1 110.48(19) . . ?
C25 S5 Os1 109.83(18) . . ?
C6 C1 C2 118.5(6) . . ?
C6 C1 S1 123.8(5) . . ?
C2 C1 S1 117.8(5) . . ?
F2 C2 C1 120.4(6) . . ?
F2 C2 C3 120.1(7) . . ?
C1 C2 C3 119.5(8) . . ?
C4 C3 F3 121.0(9) . . ?
C4 C3 C2 121.0(9) . . ?
F3 C3 C2 118.0(10) . . ?
C3 C4 F4 120.9(11) . . ?
C3 C4 C5 121.8(8) . . ?
F4 C4 C5 117.3(11) . . ?
F5 C5 C4 122.6(9) . . ?
F5 C5 C6 118.8(10) . . ?
C4 C5 C6 118.5(8) . . ?
F6 C6 C1 120.1(6) . . ?
F6 C6 C5 119.2(7) . . ?
C1 C6 C5 120.7(8) . . ?
C8 C7 C12 120.6(5) . . ?
C8 C7 S1 120.0(5) . . ?
C12 C7 S1 119.1(4) . . ?
F8 C8 C7 120.3(6) . . ?
F8 C8 C9 120.0(6) . . ?
C7 C8 C9 119.7(6) . . ?
F9 C9 C10 120.0(6) . . ?
F9 C9 C8 119.7(7) . . ?
C10 C9 C8 120.3(6) . . ?
F10 C10 C9 120.1(7) . . ?
F10 C10 C11 119.4(7) . . ?
C9 C10 C11 120.5(6) . . ?
F11 C11 C10 119.7(6) . . ?
F11 C11 C12 120.0(6) . . ?
C10 C11 C12 120.2(6) . . ?
C7 C12 C11 118.7(5) . . ?
C7 C12 S2 121.8(4) . . ?
C11 C12 S2 119.5(5) . . ?
C14 C13 C18 115.7(5) . . ?
C14 C13 S3 122.6(4) . . ?
C18 C13 S3 121.8(4) . . ?
F14 C14 C15 117.7(5) . . ?
F14 C14 C13 119.4(5) . . ?
C15 C14 C13 122.8(5) . . ?
F15 C15 C16 120.5(6) . . ?
F15 C15 C14 121.0(6) . . ?
C16 C15 C14 118.4(6) . . ?
F16 C16 C17 120.7(6) . . ?
F16 C16 C15 118.8(6) . . ?
C17 C16 C15 120.5(6) . . ?
F17 C17 C16 118.4(6) . . ?
F17 C17 C18 121.3(7) . . ?
C16 C17 C18 120.3(6) . . ?
F18 C18 C17 119.7(6) . . ?
F18 C18 C13 118.1(5) . . ?
C17 C18 C13 122.2(6) . . ?
C24 C19 C20 116.8(6) . . ?
C24 C19 S4 120.9(5) . . ?
C20 C19 S4 122.3(5) . . ?
F20 C20 C21 119.8(7) . . ?
F20 C20 C19 118.5(6) . . ?
C21 C20 C19 121.7(7) . . ?
F21 C21 C22 119.4(7) . . ?
F21 C21 C20 120.1(7) . . ?
C22 C21 C20 120.4(7) . . ?
F22 C22 C21 119.9(8) . . ?
F22 C22 C23 119.4(8) . . ?
C21 C22 C23 120.7(6) . . ?
F23 C23 C22 120.5(7) . . ?
F23 C23 C24 121.4(8) . . ?
C22 C23 C24 118.1(7) . . ?
F24 C24 C19 119.6(6) . . ?
F24 C24 C23 118.2(6) . . ?
C19 C24 C23 122.2(7) . . ?
C26 C25 C30 116.5(7) . . ?
C26 C25 S5 121.5(6) . . ?
C30 C25 S5 121.7(5) . . ?
F26 C26 C25 120.9(7) . . ?
F26 C26 C27 118.5(9) . . ?
C25 C26 C27 120.6(10) . . ?
C28 C27 F27 124.5(12) . . ?
C28 C27 C26 119.4(10) . . ?
F27 C27 C26 116.1(13) . . ?
C29 C28 F28 126.4(15) . . ?
C29 C28 C27 120.3(9) . . ?
F28 C28 C27 113.3(15) . . ?
C28 C29 F29 117.9(11) . . ?
C28 C29 C30 121.0(11) . . ?
F29 C29 C30 121.2(13) . . ?
F30 C30 C29 117.6(9) . . ?
F30 C30 C25 120.2(7) . . ?
C29 C30 C25 122.2(9) . . ?
H1A O1 H1B 113.6 . . ?
H2A O2 H2B 115.1 . . ?
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 S2 2.1976(15) . ?
Os1 S3 2.2034(15) . ?
Os1 S4 2.2343(15) . ?
Os1 S1 2.3739(13) . ?
Os1 S5 2.4020(14) . ?
S1 C7 1.773(6) . ?
S1 C1 1.778(6) . ?
S2 C12 1.786(6) . ?
S3 C13 1.764(5) . ?
S4 C19 1.766(6) . ?
S5 C25 1.769(6) . ?
C1 C6 1.378(9) . ?
C1 C2 1.392(9) . ?
C2 F2 1.323(8) . ?
C2 C3 1.392(11) . ?
C3 C4 1.319(14) . ?
C3 F3 1.335(11) . ?
C4 F4 1.349(9) . ?
C4 C5 1.367(14) . ?
C5 F5 1.326(10) . ?
C5 C6 1.401(10) . ?
C6 F6 1.336(8) . ?
C7 C8 1.379(8) . ?
C7 C12 1.384(8) . ?
C8 F8 1.335(8) . ?
C8 C9 1.386(10) . ?
C9 F9 1.340(8) . ?
C9 C10 1.353(11) . ?
C10 F10 1.334(8) . ?
C10 C11 1.383(10) . ?
C11 F11 1.331(7) . ?
C11 C12 1.392(8) . ?
C13 C14 1.386(8) . ?
C13 C18 1.394(8) . ?
C14 F14 1.345(6) . ?
C14 C15 1.378(8) . ?
C15 F15 1.324(7) . ?
C15 C16 1.374(9) . ?
C16 F16 1.338(7) . ?
C16 C17 1.355(10) . ?
C17 F17 1.339(7) . ?
C17 C18 1.356(9) . ?
C18 F18 1.347(7) . ?
C19 C24 1.383(9) . ?
C19 C20 1.390(9) . ?
C20 F20 1.342(8) . ?
C20 C21 1.364(9) . ?
C21 F21 1.351(9) . ?
C21 C22 1.353(11) . ?
C22 F22 1.333(7) . ?
C22 C23 1.386(11) . ?
C23 F23 1.307(8) . ?
C23 C24 1.390(9) . ?
C24 F24 1.345(8) . ?
C25 C26 1.361(10) . ?
C25 C30 1.388(10) . ?
C26 F26 1.342(10) . ?
C26 C27 1.419(13) . ?
C27 C28 1.355(18) . ?
C27 F27 1.360(13) . ?
C28 C29 1.320(18) . ?
C28 F28 1.350(11) . ?
C29 F29 1.335(12) . ?
C29 C30 1.359(12) . ?
C30 F30 1.330(9) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8500 . ?
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
S2 Os1 S1 C7 -3.1(2) . . . . ?
S3 Os1 S1 C7 115.6(2) . . . . ?
S4 Os1 S1 C7 -128.3(2) . . . . ?
S2 Os1 S1 C1 106.1(2) . . . . ?
S3 Os1 S1 C1 -135.2(2) . . . . ?
S4 Os1 S1 C1 -19.1(2) . . . . ?
S3 Os1 S2 C12 -90.4(2) . . . . ?
S4 Os1 S2 C12 91.6(2) . . . . ?
S1 Os1 S2 C12 4.3(2) . . . . ?
S5 Os1 S2 C12 -177.7(2) . . . . ?
S2 Os1 S3 C13 101.1(2) . . . . ?
S4 Os1 S3 C13 -80.7(2) . . . . ?
S1 Os1 S3 C13 10.3(2) . . . . ?
S5 Os1 S3 C13 -174.0(2) . . . . ?
S2 Os1 S4 C19 95.5(2) . . . . ?
S3 Os1 S4 C19 -82.5(2) . . . . ?
S1 Os1 S4 C19 -177.5(2) . . . . ?
S5 Os1 S4 C19 8.6(2) . . . . ?
S2 Os1 S5 C25 83.5(2) . . . . ?
S3 Os1 S5 C25 -35.4(2) . . . . ?
S4 Os1 S5 C25 -151.5(2) . . . . ?
C7 S1 C1 C6 57.2(5) . . . . ?
Os1 S1 C1 C6 -53.7(5) . . . . ?
C7 S1 C1 C2 -124.4(5) . . . . ?
Os1 S1 C1 C2 124.8(4) . . . . ?
C6 C1 C2 F2 -178.9(6) . . . . ?
S1 C1 C2 F2 2.6(8) . . . . ?
C6 C1 C2 C3 0.4(9) . . . . ?
S1 C1 C2 C3 -178.1(5) . . . . ?
F2 C2 C3 C4 179.4(7) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
F2 C2 C3 F3 -0.3(11) . . . . ?
C1 C2 C3 F3 -179.6(7) . . . . ?
F3 C3 C4 F4 -0.4(13) . . . . ?
C2 C3 C4 F4 180.0(7) . . . . ?
F3 C3 C4 C5 179.9(8) . . . . ?
C2 C3 C4 C5 0.3(13) . . . . ?
C3 C4 C5 F5 179.2(8) . . . . ?
F4 C4 C5 F5 -0.5(12) . . . . ?
C3 C4 C5 C6 -1.1(12) . . . . ?
F4 C4 C5 C6 179.2(7) . . . . ?
C2 C1 C6 F6 178.1(6) . . . . ?
S1 C1 C6 F6 -3.5(8) . . . . ?
C2 C1 C6 C5 -1.2(9) . . . . ?
S1 C1 C6 C5 177.2(5) . . . . ?
F5 C5 C6 F6 2.0(10) . . . . ?
C4 C5 C6 F6 -177.8(7) . . . . ?
F5 C5 C6 C1 -178.7(6) . . . . ?
C4 C5 C6 C1 1.5(10) . . . . ?
C1 S1 C7 C8 67.6(6) . . . . ?
Os1 S1 C7 C8 -173.8(5) . . . . ?
C1 S1 C7 C12 -117.9(5) . . . . ?
Os1 S1 C7 C12 0.7(5) . . . . ?
C12 C7 C8 F8 -179.1(6) . . . . ?
S1 C7 C8 F8 -4.6(9) . . . . ?
C12 C7 C8 C9 0.1(10) . . . . ?
S1 C7 C8 C9 174.6(6) . . . . ?
F8 C8 C9 F9 0.0(12) . . . . ?
C7 C8 C9 F9 -179.3(7) . . . . ?
F8 C8 C9 C10 178.1(7) . . . . ?
C7 C8 C9 C10 -1.1(12) . . . . ?
F9 C9 C10 F10 0.3(13) . . . . ?
C8 C9 C10 F10 -177.9(7) . . . . ?
F9 C9 C10 C11 179.3(7) . . . . ?
C8 C9 C10 C11 1.1(13) . . . . ?
F10 C10 C11 F11 -1.8(11) . . . . ?
C9 C10 C11 F11 179.1(7) . . . . ?
F10 C10 C11 C12 178.8(7) . . . . ?
C9 C10 C11 C12 -0.2(12) . . . . ?
C8 C7 C12 C11 0.7(10) . . . . ?
S1 C7 C12 C11 -173.8(5) . . . . ?
C8 C7 C12 S2 177.6(5) . . . . ?
S1 C7 C12 S2 3.1(7) . . . . ?
F11 C11 C12 C7 179.9(6) . . . . ?
C10 C11 C12 C7 -0.7(10) . . . . ?
F11 C11 C12 S2 3.0(9) . . . . ?
C10 C11 C12 S2 -177.7(6) . . . . ?
Os1 S2 C12 C7 -5.5(6) . . . . ?
Os1 S2 C12 C11 171.3(5) . . . . ?
Os1 S3 C13 C14 68.7(5) . . . . ?
Os1 S3 C13 C18 -113.1(5) . . . . ?
C18 C13 C14 F14 178.6(5) . . . . ?
S3 C13 C14 F14 -3.1(8) . . . . ?
C18 C13 C14 C15 2.3(9) . . . . ?
S3 C13 C14 C15 -179.5(5) . . . . ?
F14 C14 C15 F15 2.4(9) . . . . ?
C13 C14 C15 F15 178.8(6) . . . . ?
F14 C14 C15 C16 -177.0(6) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
F15 C15 C16 F16 0.1(10) . . . . ?
C14 C15 C16 F16 179.5(6) . . . . ?
F15 C15 C16 C17 -180.0(6) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
F16 C16 C17 F17 -0.3(11) . . . . ?
C15 C16 C17 F17 179.7(6) . . . . ?
F16 C16 C17 C18 179.8(6) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
F17 C17 C18 F18 0.8(11) . . . . ?
C16 C17 C18 F18 -179.3(7) . . . . ?
F17 C17 C18 C13 -177.9(6) . . . . ?
C16 C17 C18 C13 2.0(11) . . . . ?
C14 C13 C18 F18 178.3(6) . . . . ?
S3 C13 C18 F18 0.1(8) . . . . ?
C14 C13 C18 C17 -3.0(9) . . . . ?
S3 C13 C18 C17 178.7(5) . . . . ?
Os1 S4 C19 C24 -107.8(5) . . . . ?
Os1 S4 C19 C20 71.6(5) . . . . ?
C24 C19 C20 F20 -179.4(5) . . . . ?
S4 C19 C20 F20 1.1(8) . . . . ?
C24 C19 C20 C21 3.3(9) . . . . ?
S4 C19 C20 C21 -176.2(5) . . . . ?
F20 C20 C21 F21 1.0(9) . . . . ?
C19 C20 C21 F21 178.3(6) . . . . ?
F20 C20 C21 C22 -178.3(6) . . . . ?
C19 C20 C21 C22 -1.1(10) . . . . ?
F21 C21 C22 F22 0.0(10) . . . . ?
C20 C21 C22 F22 179.4(6) . . . . ?
F21 C21 C22 C23 178.9(6) . . . . ?
C20 C21 C22 C23 -1.7(10) . . . . ?
F22 C22 C23 F23 2.3(10) . . . . ?
C21 C22 C23 F23 -176.6(6) . . . . ?
F22 C22 C23 C24 -178.9(6) . . . . ?
C21 C22 C23 C24 2.2(10) . . . . ?
C20 C19 C24 F24 177.7(5) . . . . ?
S4 C19 C24 F24 -2.9(8) . . . . ?
C20 C19 C24 C23 -2.8(9) . . . . ?
S4 C19 C24 C23 176.7(5) . . . . ?
F23 C23 C24 F24 -1.5(10) . . . . ?
C22 C23 C24 F24 179.7(6) . . . . ?
F23 C23 C24 C19 178.9(6) . . . . ?
C22 C23 C24 C19 0.2(10) . . . . ?
Os1 S5 C25 C26 93.0(5) . . . . ?
Os1 S5 C25 C30 -94.2(5) . . . . ?
C30 C25 C26 F26 -177.8(6) . . . . ?
S5 C25 C26 F26 -4.6(9) . . . . ?
C30 C25 C26 C27 1.3(9) . . . . ?
S5 C25 C26 C27 174.5(5) . . . . ?
F26 C26 C27 C28 176.7(8) . . . . ?
C25 C26 C27 C28 -2.4(12) . . . . ?
F26 C26 C27 F27 -2.4(10) . . . . ?
C25 C26 C27 F27 178.5(6) . . . . ?
F27 C27 C28 C29 179.8(8) . . . . ?
C26 C27 C28 C29 0.8(15) . . . . ?
F27 C27 C28 F28 0.4(14) . . . . ?
C26 C27 C28 F28 -178.6(7) . . . . ?
F28 C28 C29 F29 0.5(15) . . . . ?
C27 C28 C29 F29 -178.8(9) . . . . ?
F28 C28 C29 C30 -178.9(8) . . . . ?
C27 C28 C29 C30 1.9(15) . . . . ?
C28 C29 C30 F30 179.9(9) . . . . ?
F29 C29 C30 F30 0.5(12) . . . . ?
C28 C29 C30 C25 -3.0(13) . . . . ?
F29 C29 C30 C25 177.7(7) . . . . ?
C26 C25 C30 F30 178.4(6) . . . . ?
S5 C25 C30 F30 5.2(9) . . . . ?
C26 C25 C30 C29 1.3(10) . . . . ?
S5 C25 C30 C29 -171.8(6) . . . . ?
