#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/56/2225628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225628
loop_
_publ_author_name
'Arias, Asdrúbal'
'Meléndez, Lidia'
'Bernès, Sylvain'
'Arroyo, Maribel'
_publ_section_title
;
 Chloridotris(pentafluorobenzenethiolato-κS)[tris(4-fluorophenyl)phosphine-κP]osmium(IV)
;
_journal_coeditor_code           KP2255
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m477
_journal_page_last               m478
_journal_paper_doi               10.1107/S1600536810011281
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Os (C6 F5 S)3 Cl (C18 H12 F3 P)]'
_chemical_formula_moiety         'C36 H12 Cl F18 Os P S3'
_chemical_formula_sum            'C36 H12 Cl F18 Os P S3'
_chemical_formula_weight         1139.26
_chemical_name_systematic
;
Chloridotris(pentafluorobenzenethiolato-κS)[tris(4-
fluorophenyl)phosphine-κP]osmium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 107.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.983(7)
_cell_length_b                   10.446(5)
_cell_length_c                   21.521(8)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      5.21
_cell_volume                     3853(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae et al.,  2008)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13694
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.956
_refine_diff_density_min         -2.106
_refine_ls_extinction_coef       0.00165(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0477
_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)+(0.0260P)²+24.9505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                5120
_reflns_number_total             6749
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kp2255.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225628
_cod_database_fobs_code          2225628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os Os1 0.76039(2) 0.56074(3) 0.715615(17) 0.04286(15) Uani d . 1 . .
Cl Cl1 0.78380(14) 0.6117(2) 0.61374(11) 0.0508(6) Uani d . 1 . .
P P1 0.73741(14) 0.5076(2) 0.81355(11) 0.0428(5) Uani d . 1 . .
S S1 0.78307(18) 0.7581(3) 0.75283(13) 0.0589(7) Uani d . 1 . .
S S2 0.85683(16) 0.4221(3) 0.74230(12) 0.0572(6) Uani d . 1 . .
S S3 0.63988(15) 0.4992(3) 0.66494(12) 0.0549(6) Uani d . 1 . .
C C1 0.8010(6) 0.5869(9) 0.8837(5) 0.053(2) Uani d . 1 . .
C C2 0.8829(7) 0.5691(12) 0.8998(5) 0.072(3) Uani d . 1 . .
H H2A 0.9022 0.5170 0.8732 0.086 Uiso calc R 1 . .
C C3 0.9347(8) 0.6259(14) 0.9531(6) 0.082(4) Uani d . 1 . .
H H3A 0.9883 0.6133 0.9632 0.099 Uiso calc R 1 . .
C C4 0.9038(9) 0.7011(13) 0.9902(5) 0.076(4) Uani d . 1 . .
F F4 0.9545(6) 0.7575(9) 1.0432(4) 0.120(3) Uani d . 1 . .
C C5 0.8274(9) 0.7246(12) 0.9780(5) 0.076(4) Uani d . 1 . .
H H5A 0.8099 0.7783 1.0051 0.092 Uiso calc R 1 . .
C C6 0.7743(7) 0.6666(11) 0.9236(5) 0.066(3) Uani d . 1 . .
H H6A 0.7211 0.6819 0.9144 0.079 Uiso calc R 1 . .
C C7 0.7474(5) 0.3408(9) 0.8337(4) 0.045(2) Uani d . 1 . .
C C8 0.7133(7) 0.2499(10) 0.7861(5) 0.063(3) Uani d . 1 . .
H H8A 0.6900 0.2766 0.7434 0.075 Uiso calc R 1 . .
C C9 0.7135(9) 0.1221(12) 0.8007(6) 0.083(4) Uani d . 1 . .
H H9A 0.6925 0.0622 0.7682 0.099 Uiso calc R 1 . .
C C10 0.7446(9) 0.0850(11) 0.8631(6) 0.075(4) Uani d . 1 . .
F F10 0.7452(6) -0.0411(7) 0.8774(4) 0.110(3) Uani d . 1 . .
C C11 0.7818(7) 0.1675(11) 0.9110(6) 0.073(3) Uani d . 1 . .
H H11A 0.8066 0.1385 0.9530 0.087 Uiso calc R 1 . .
C C12 0.7819(6) 0.2956(11) 0.8956(5) 0.057(3) Uani d . 1 . .
H H12A 0.8062 0.3534 0.9283 0.069 Uiso calc R 1 . .
C C13 0.6421(5) 0.5476(10) 0.8168(4) 0.048(2) Uani d . 1 . .
C C14 0.6033(7) 0.4718(12) 0.8503(6) 0.071(3) Uani d . 1 . .
H H14A 0.6261 0.3952 0.8685 0.085 Uiso calc R 1 . .
C C15 0.5324(7) 0.5062(13) 0.8573(6) 0.075(3) Uani d . 1 . .
H H15A 0.5088 0.4560 0.8817 0.090 Uiso calc R 1 . .
C C16 0.4974(6) 0.6154(12) 0.8278(5) 0.060(3) Uani d . 1 . .
F F16 0.4288(4) 0.6488(8) 0.8350(4) 0.089(2) Uani d . 1 . .
C C17 0.5316(7) 0.6903(12) 0.7939(6) 0.074(3) Uani d . 1 . .
H H17A 0.5066 0.7644 0.7742 0.089 Uiso calc R 1 . .
C C18 0.6040(6) 0.6581(11) 0.7881(5) 0.061(3) Uani d . 1 . .
H H18A 0.6273 0.7111 0.7647 0.073 Uiso calc R 1 . .
C C19 0.7813(7) 0.8609(9) 0.6869(5) 0.062(3) Uani d . 1 . .
C C20 0.7086(8) 0.9076(11) 0.6483(6) 0.070(3) Uani d . 1 . .
F F20 0.6449(5) 0.8800(8) 0.6635(4) 0.092(2) Uani d . 1 . .
C C21 0.7051(9) 0.9799(12) 0.5942(7) 0.084(4) Uani d . 1 . .
F F21 0.6339(6) 1.0171(9) 0.5564(4) 0.120(3) Uani d . 1 . .
C C22 0.7686(11) 1.0100(13) 0.5801(7) 0.088(4) Uani d . 1 . .
F F22 0.7646(7) 1.0821(8) 0.5264(4) 0.137(4) Uani d . 1 . .
C C23 0.8428(10) 0.9711(13) 0.6153(7) 0.083(4) Uani d . 1 . .
F F23 0.9054(6) 0.9989(10) 0.6012(5) 0.133(4) Uani d . 1 . .
C C24 0.8443(8) 0.8931(12) 0.6702(6) 0.076(3) Uani d . 1 . .
F F24 0.9150(5) 0.8441(9) 0.7039(4) 0.100(3) Uani d . 1 . .
C C25 0.9160(6) 0.4406(10) 0.6912(5) 0.054(2) Uani d . 1 . .
C C26 0.9050(6) 0.3713(11) 0.6354(5) 0.059(3) Uani d . 1 . .
F F26 0.8450(4) 0.2905(7) 0.6162(4) 0.088(2) Uani d . 1 . .
C C27 0.9505(7) 0.3856(13) 0.5952(5) 0.070(3) Uani d . 1 . .
F F27 0.9364(5) 0.3208(10) 0.5399(4) 0.107(3) Uani d . 1 . .
C C28 1.0114(7) 0.4685(15) 0.6120(6) 0.078(4) Uani d . 1 . .
F F28 1.0582(5) 0.4826(11) 0.5748(5) 0.125(3) Uani d . 1 . .
C C29 1.0258(7) 0.5396(14) 0.6685(8) 0.085(4) Uani d . 1 . .
F F29 1.0851(5) 0.6206(11) 0.6855(5) 0.138(4) Uani d . 1 . .
C C30 0.9755(6) 0.5254(12) 0.7056(6) 0.067(3) Uani d . 1 . .
F F30 0.9929(4) 0.5951(8) 0.7607(4) 0.095(2) Uani d . 1 . .
C C31 0.6220(6) 0.4927(10) 0.5789(5) 0.054(2) Uani d . 1 . .
C C32 0.5926(7) 0.5966(12) 0.5394(6) 0.069(3) Uani d . 1 . .
F F32 0.5806(5) 0.7067(7) 0.5659(4) 0.104(3) Uani d . 1 . .
C C33 0.5783(8) 0.5886(16) 0.4740(6) 0.085(4) Uani d . 1 . .
F F33 0.5500(6) 0.6898(11) 0.4365(4) 0.139(4) Uani d . 1 . .
C C34 0.5880(7) 0.4766(19) 0.4461(6) 0.087(4) Uani d . 1 . .
F F34 0.5699(6) 0.4657(13) 0.3809(4) 0.140(4) Uani d . 1 . .
C C35 0.6150(8) 0.3715(15) 0.4836(6) 0.081(4) Uani d . 1 . .
F F35 0.6243(6) 0.2614(11) 0.4560(4) 0.133(4) Uani d . 1 . .
C C36 0.6326(6) 0.3817(11) 0.5496(5) 0.063(3) Uani d . 1 . .
F F36 0.6620(5) 0.2803(7) 0.5865(4) 0.088(2) Uani d . 1 . .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -2 4
-2 5 8
2 5 -8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 Os1 S1 . . 118.47(11) ?
S2 Os1 S3 . . 121.08(11) ?
S1 Os1 S3 . . 119.87(11) ?
S2 Os1 P1 . . 87.06(9) ?
S1 Os1 P1 . . 87.61(9) ?
S3 Os1 P1 . . 87.77(9) ?
S2 Os1 Cl1 . . 92.40(9) ?
S1 Os1 Cl1 . . 93.42(9) ?
S3 Os1 Cl1 . . 91.75(9) ?
P1 Os1 Cl1 . . 178.96(9) ?
C13 P1 C7 . . 104.2(5) ?
C13 P1 C1 . . 103.5(5) ?
C7 P1 C1 . . 104.7(5) ?
C13 P1 Os1 . . 114.5(3) ?
C7 P1 Os1 . . 114.7(3) ?
C1 P1 Os1 . . 114.1(3) ?
C19 S1 Os1 . . 108.6(3) ?
C25 S2 Os1 . . 110.1(4) ?
C31 S3 Os1 . . 111.5(4) ?
C6 C1 C2 . . 117.2(10) ?
C6 C1 P1 . . 123.2(9) ?
C2 C1 P1 . . 119.6(8) ?
C3 C2 C1 . . 122.5(12) ?
C3 C2 H2A . . 118.7 ?
C1 C2 H2A . . 118.7 ?
C4 C3 C2 . . 116.5(13) ?
C4 C3 H3A . . 121.7 ?
C2 C3 H3A . . 121.7 ?
C5 C4 C3 . . 124.7(11) ?
C5 C4 F4 . . 118.2(12) ?
C3 C4 F4 . . 117.1(13) ?
C4 C5 C6 . . 118.9(11) ?
C4 C5 H5A . . 120.6 ?
C6 C5 H5A . . 120.6 ?
C1 C6 C5 . . 120.1(12) ?
C1 C6 H6A . . 120.0 ?
C5 C6 H6A . . 120.0 ?
C12 C7 C8 . . 116.6(9) ?
C12 C7 P1 . . 123.5(8) ?
C8 C7 P1 . . 119.7(7) ?
C9 C8 C7 . . 121.6(10) ?
C9 C8 H8A . . 119.2 ?
C7 C8 H8A . . 119.2 ?
C10 C9 C8 . . 118.7(12) ?
C10 C9 H9A . . 120.6 ?
C8 C9 H9A . . 120.6 ?
C9 C10 F10 . . 118.7(12) ?
C9 C10 C11 . . 122.4(11) ?
F10 C10 C11 . . 118.6(11) ?
C10 C11 C12 . . 118.1(10) ?
C10 C11 H11A . . 121.0 ?
C12 C11 H11A . . 121.0 ?
C7 C12 C11 . . 122.3(10) ?
C7 C12 H12A . . 118.9 ?
C11 C12 H12A . . 118.9 ?
C18 C13 C14 . . 116.5(9) ?
C18 C13 P1 . . 121.8(7) ?
C14 C13 P1 . . 121.7(8) ?
C15 C14 C13 . . 122.3(11) ?
C15 C14 H14A . . 118.8 ?
C13 C14 H14A . . 118.8 ?
C16 C15 C14 . . 118.7(11) ?
C16 C15 H15A . . 120.7 ?
C14 C15 H15A . . 120.7 ?
F16 C16 C17 . . 120.2(11) ?
F16 C16 C15 . . 118.5(10) ?
C17 C16 C15 . . 121.3(10) ?
C16 C17 C18 . . 120.3(11) ?
C16 C17 H17A . . 119.8 ?
C18 C17 H17A . . 119.8 ?
C17 C18 C13 . . 120.9(10) ?
C17 C18 H18A . . 119.6 ?
C13 C18 H18A . . 119.6 ?
C24 C19 C20 . . 117.9(11) ?
C24 C19 S1 . . 124.0(11) ?
C20 C19 S1 . . 118.1(9) ?
F20 C20 C21 . . 120.8(13) ?
F20 C20 C19 . . 120.1(10) ?
C21 C20 C19 . . 119.1(13) ?
C22 C21 F21 . . 121.9(15) ?
C22 C21 C20 . . 120.7(15) ?
F21 C21 C20 . . 117.4(14) ?
C21 C22 F22 . . 120.2(17) ?
C21 C22 C23 . . 124.7(14) ?
F22 C22 C23 . . 115.0(14) ?
F23 C23 C22 . . 125.1(14) ?
F23 C23 C24 . . 121.7(16) ?
C22 C23 C24 . . 113.2(13) ?
C19 C24 F24 . . 119.7(12) ?
C19 C24 C23 . . 124.3(14) ?
F24 C24 C23 . . 115.9(13) ?
C30 C25 C26 . . 116.5(10) ?
C30 C25 S2 . . 121.0(8) ?
C26 C25 S2 . . 122.5(9) ?
F26 C26 C25 . . 119.8(10) ?
F26 C26 C27 . . 117.3(10) ?
C25 C26 C27 . . 122.8(11) ?
F27 C27 C28 . . 119.0(12) ?
F27 C27 C26 . . 121.5(12) ?
C28 C27 C26 . . 119.5(11) ?
F28 C28 C27 . . 121.1(13) ?
F28 C28 C29 . . 119.0(14) ?
C27 C28 C29 . . 119.9(11) ?
F29 C29 C28 . . 120.6(13) ?
F29 C29 C30 . . 121.5(14) ?
C28 C29 C30 . . 118.0(12) ?
F30 C30 C25 . . 121.0(10) ?
F30 C30 C29 . . 115.6(11) ?
C25 C30 C29 . . 123.2(12) ?
C36 C31 C32 . . 117.8(10) ?
C36 C31 S3 . . 120.5(8) ?
C32 C31 S3 . . 121.6(9) ?
F32 C32 C33 . . 119.6(12) ?
F32 C32 C31 . . 119.9(10) ?
C33 C32 C31 . . 120.5(12) ?
F33 C33 C34 . . 119.7(13) ?
F33 C33 C32 . . 119.9(15) ?
C34 C33 C32 . . 120.4(13) ?
F34 C34 C33 . . 120.9(15) ?
F34 C34 C35 . . 118.6(16) ?
C33 C34 C35 . . 120.4(12) ?
F35 C35 C34 . . 120.3(13) ?
F35 C35 C36 . . 120.8(14) ?
C34 C35 C36 . . 118.9(13) ?
F36 C36 C31 . . 119.2(10) ?
F36 C36 C35 . . 118.9(11) ?
C31 C36 C35 . . 121.9(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Os1 S1 . 2.205(3) yes
Os1 S2 . 2.199(3) yes
Os1 S3 . 2.206(3) yes
Os1 Cl1 . 2.414(2) yes
Os1 P1 . 2.334(2) yes
P1 C13 . 1.787(10) ?
P1 C7 . 1.791(10) ?
P1 C1 . 1.797(10) ?
S1 C19 . 1.772(10) ?
S2 C25 . 1.759(9) ?
S3 C31 . 1.783(10) ?
C1 C6 . 1.382(14) ?
C1 C2 . 1.420(15) ?
C2 C3 . 1.375(16) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.354(18) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.340(18) ?
C4 F4 . 1.360(12) ?
C5 C6 . 1.405(16) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 C12 . 1.372(13) ?
C7 C8 . 1.395(14) ?
C8 C9 . 1.371(15) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.345(16) ?
C9 H9A . 0.9300 ?
C10 F10 . 1.352(13) ?
C10 C11 . 1.354(17) ?
C11 C12 . 1.379(15) ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C18 . 1.388(14) ?
C13 C14 . 1.391(14) ?
C14 C15 . 1.376(15) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.363(16) ?
C15 H15A . 0.9300 ?
C16 F16 . 1.336(11) ?
C16 C17 . 1.339(16) ?
C17 C18 . 1.386(15) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 C24 . 1.331(16) ?
C19 C20 . 1.407(17) ?
C20 F20 . 1.316(14) ?
C20 C21 . 1.374(18) ?
C21 C22 . 1.306(19) ?
C21 F21 . 1.349(15) ?
C22 F22 . 1.362(16) ?
C22 C23 . 1.38(2) ?
C23 F23 . 1.284(15) ?
C23 C24 . 1.429(18) ?
C24 F24 . 1.360(15) ?
C25 C30 . 1.350(15) ?
C25 C26 . 1.364(14) ?
C26 F26 . 1.333(12) ?
C26 C27 . 1.366(15) ?
C27 F27 . 1.326(13) ?
C27 C28 . 1.356(18) ?
C28 F28 . 1.334(13) ?
C28 C29 . 1.381(19) ?
C29 F29 . 1.323(15) ?
C29 C30 . 1.384(17) ?
C30 F30 . 1.346(13) ?
C31 C36 . 1.360(15) ?
C31 C32 . 1.381(15) ?
C32 F32 . 1.329(14) ?
C32 C33 . 1.355(17) ?
C33 F33 . 1.334(15) ?
C33 C34 . 1.35(2) ?
C34 F34 . 1.346(14) ?
C34 C35 . 1.36(2) ?
C35 F35 . 1.328(16) ?
C35 C36 . 1.364(16) ?
C36 F36 . 1.333(13) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S2 Os1 P1 C13 . . . . -160.3(4) ?
S1 Os1 P1 C13 . . . . 81.0(4) ?
S3 Os1 P1 C13 . . . . -39.0(4) ?
S2 Os1 P1 C7 . . . . -39.9(4) ?
S1 Os1 P1 C7 . . . . -158.6(4) ?
S3 Os1 P1 C7 . . . . 81.4(4) ?
S2 Os1 P1 C1 . . . . 80.8(4) ?
S1 Os1 P1 C1 . . . . -37.9(4) ?
S3 Os1 P1 C1 . . . . -157.9(4) ?
S2 Os1 S1 C19 . . . . 109.5(5) ?
S3 Os1 S1 C19 . . . . -79.1(5) ?
P1 Os1 S1 C19 . . . . -165.2(5) ?
Cl1 Os1 S1 C19 . . . . 14.9(5) ?
S1 Os1 S2 C25 . . . . -81.7(4) ?
S3 Os1 S2 C25 . . . . 107.0(4) ?
P1 Os1 S2 C25 . . . . -167.3(4) ?
Cl1 Os1 S2 C25 . . . . 13.5(4) ?
S2 Os1 S3 C31 . . . . -85.5(4) ?
S1 Os1 S3 C31 . . . . 103.3(4) ?
P1 Os1 S3 C31 . . . . -170.7(4) ?
Cl1 Os1 S3 C31 . . . . 8.4(4) ?
C13 P1 C1 C6 . . . . -4.8(10) ?
C7 P1 C1 C6 . . . . -113.7(9) ?
Os1 P1 C1 C6 . . . . 120.2(8) ?
C13 P1 C1 C2 . . . . 175.6(9) ?
C7 P1 C1 C2 . . . . 66.7(9) ?
Os1 P1 C1 C2 . . . . -59.4(9) ?
C6 C1 C2 C3 . . . . 1.1(18) ?
P1 C1 C2 C3 . . . . -179.3(10) ?
C1 C2 C3 C4 . . . . 0(2) ?
C2 C3 C4 C5 . . . . -1(2) ?
C2 C3 C4 F4 . . . . 179.8(12) ?
C3 C4 C5 C6 . . . . 1(2) ?
F4 C4 C5 C6 . . . . -179.7(11) ?
C2 C1 C6 C5 . . . . -1.0(16) ?
P1 C1 C6 C5 . . . . 179.4(9) ?
C4 C5 C6 C1 . . . . 0.1(18) ?
C13 P1 C7 C12 . . . . -94.5(9) ?
C1 P1 C7 C12 . . . . 13.8(10) ?
Os1 P1 C7 C12 . . . . 139.6(8) ?
C13 P1 C7 C8 . . . . 80.0(9) ?
C1 P1 C7 C8 . . . . -171.7(8) ?
Os1 P1 C7 C8 . . . . -46.0(9) ?
C12 C7 C8 C9 . . . . 0.8(17) ?
P1 C7 C8 C9 . . . . -174.0(10) ?
C7 C8 C9 C10 . . . . 3(2) ?
C8 C9 C10 F10 . . . . -179.6(12) ?
C8 C9 C10 C11 . . . . -6(2) ?
C9 C10 C11 C12 . . . . 5(2) ?
F10 C10 C11 C12 . . . . 179.0(11) ?
C8 C7 C12 C11 . . . . -1.4(16) ?
P1 C7 C12 C11 . . . . 173.2(9) ?
C10 C11 C12 C7 . . . . -1.5(19) ?
C7 P1 C13 C18 . . . . -162.8(8) ?
C1 P1 C13 C18 . . . . 87.9(9) ?
Os1 P1 C13 C18 . . . . -36.8(9) ?
C7 P1 C13 C14 . . . . 19.5(10) ?
C1 P1 C13 C14 . . . . -89.8(10) ?
Os1 P1 C13 C14 . . . . 145.5(8) ?
C18 C13 C14 C15 . . . . -2.7(18) ?
P1 C13 C14 C15 . . . . 175.1(10) ?
C13 C14 C15 C16 . . . . 3(2) ?
C14 C15 C16 F16 . . . . -179.7(11) ?
C14 C15 C16 C17 . . . . -1.7(19) ?
F16 C16 C17 C18 . . . . 177.9(10) ?
C15 C16 C17 C18 . . . . 0.0(19) ?
C16 C17 C18 C13 . . . . 0.4(18) ?
C14 C13 C18 C17 . . . . 0.9(16) ?
P1 C13 C18 C17 . . . . -176.9(9) ?
Os1 S1 C19 C24 . . . . -92.9(10) ?
Os1 S1 C19 C20 . . . . 84.7(9) ?
C24 C19 C20 F20 . . . . -178.9(11) ?
S1 C19 C20 F20 . . . . 3.3(14) ?
C24 C19 C20 C21 . . . . 2.3(16) ?
S1 C19 C20 C21 . . . . -175.4(9) ?
F20 C20 C21 C22 . . . . 178.3(12) ?
C19 C20 C21 C22 . . . . -3.0(19) ?
F20 C20 C21 F21 . . . . -2.3(18) ?
C19 C20 C21 F21 . . . . 176.4(10) ?
F21 C21 C22 F22 . . . . 1(2) ?
C20 C21 C22 F22 . . . . -179.7(12) ?
F21 C21 C22 C23 . . . . -177.5(13) ?
C20 C21 C22 C23 . . . . 2(2) ?
C21 C22 C23 F23 . . . . 179.0(13) ?
F22 C22 C23 F23 . . . . 1(2) ?
C21 C22 C23 C24 . . . . 0(2) ?
F22 C22 C23 C24 . . . . -178.5(11) ?
C20 C19 C24 F24 . . . . -176.3(10) ?
S1 C19 C24 F24 . . . . 1.3(16) ?
C20 C19 C24 C23 . . . . -0.6(18) ?
S1 C19 C24 C23 . . . . 177.0(9) ?
F23 C23 C24 C19 . . . . -179.7(11) ?
C22 C23 C24 C19 . . . . -0.5(19) ?
F23 C23 C24 F24 . . . . -3.8(18) ?
C22 C23 C24 F24 . . . . 175.3(11) ?
Os1 S2 C25 C30 . . . . 87.0(10) ?
Os1 S2 C25 C26 . . . . -93.0(9) ?
C30 C25 C26 F26 . . . . -176.5(10) ?
S2 C25 C26 F26 . . . . 3.5(15) ?
C30 C25 C26 C27 . . . . -0.3(17) ?
S2 C25 C26 C27 . . . . 179.7(9) ?
F26 C26 C27 F27 . . . . -0.8(17) ?
C25 C26 C27 F27 . . . . -177.1(11) ?
F26 C26 C27 C28 . . . . 178.8(11) ?
C25 C26 C27 C28 . . . . 2.5(19) ?
F27 C27 C28 F28 . . . . -2.0(19) ?
C26 C27 C28 F28 . . . . 178.3(11) ?
F27 C27 C28 C29 . . . . 178.2(12) ?
C26 C27 C28 C29 . . . . -1(2) ?
F28 C28 C29 F29 . . . . 0(2) ?
C27 C28 C29 F29 . . . . 179.9(13) ?
F28 C28 C29 C30 . . . . 178.6(12) ?
C27 C28 C29 C30 . . . . -2(2) ?
C26 C25 C30 F30 . . . . -177.6(10) ?
S2 C25 C30 F30 . . . . 2.4(16) ?
C26 C25 C30 C29 . . . . -3.0(18) ?
S2 C25 C30 C29 . . . . 177.0(10) ?
F29 C29 C30 F30 . . . . -3(2) ?
C28 C29 C30 F30 . . . . 178.9(12) ?
F29 C29 C30 C25 . . . . -177.6(12) ?
C28 C29 C30 C25 . . . . 4(2) ?
Os1 S3 C31 C36 . . . . 92.6(9) ?
Os1 S3 C31 C32 . . . . -91.3(9) ?
C36 C31 C32 F32 . . . . 179.4(11) ?
S3 C31 C32 F32 . . . . 3.3(16) ?
C36 C31 C32 C33 . . . . -2.8(18) ?
S3 C31 C32 C33 . . . . -178.9(10) ?
F32 C32 C33 F33 . . . . -2(2) ?
C31 C32 C33 F33 . . . . -179.9(12) ?
F32 C32 C33 C34 . . . . -178.1(13) ?
C31 C32 C33 C34 . . . . 4(2) ?
F33 C33 C34 F34 . . . . 0(2) ?
C32 C33 C34 F34 . . . . 176.3(12) ?
F33 C33 C34 C35 . . . . -178.4(13) ?
C32 C33 C34 C35 . . . . -2(2) ?
F34 C34 C35 F35 . . . . 1(2) ?
C33 C34 C35 F35 . . . . 179.8(13) ?
F34 C34 C35 C36 . . . . -179.2(11) ?
C33 C34 C35 C36 . . . . 0(2) ?
C32 C31 C36 F36 . . . . 178.9(10) ?
S3 C31 C36 F36 . . . . -4.9(15) ?
C32 C31 C36 C35 . . . . -0.1(18) ?
S3 C31 C36 C35 . . . . 176.1(10) ?
F35 C35 C36 F36 . . . . 2.4(19) ?
C34 C35 C36 F36 . . . . -177.3(11) ?
F35 C35 C36 C31 . . . . -178.5(12) ?
C34 C35 C36 C31 . . . . 2(2) ?
