#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304408.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_4304408
loop_
_publ_author_name
'Zachary J. Tonzetich'
'Richard R. Schrock'
'Keith M. Wampler'
'Brad C. Bailey'
'Christopher C. Cummins'
'Peter Müller'
_publ_section_title
;
A Tungsten(VI) Nitride Having a W2(μ-N)2 Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1560
_journal_page_last               1567
_journal_paper_doi               10.1021/ic701913q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H54 F3 N O5 S Si W'
_chemical_formula_weight         845.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9549(6)
_cell_length_b                   19.1661(6)
_cell_length_c                   21.8341(7)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.32
_cell_volume                     7932.1(4)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_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      218(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            166109
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.5811
_exptl_absorpt_correction_T_min  0.4154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10671
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0235
_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)+(0.0230P)²+7.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                8036
_reflns_number_total             10671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701913q-file005_2.cif
_cod_data_source_block           07030
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4304408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.85190(16) 0.03213(16) 0.87349(13) 0.0477(6) Uani 1 1 d DU . .
H1A H 0.8872(13) 0.0384(16) 0.9046(11) 0.057 Uiso 1 1 d D . .
H1B H 0.8167(13) -0.0008(14) 0.8884(13) 0.057 Uiso 1 1 d D . .
C2 C 0.8864(2) -0.00050(18) 0.81688(15) 0.0644(9) Uani 1 1 d U . .
C3 C 0.9294(3) -0.0635(2) 0.8378(2) 0.1092(17) Uani 1 1 d U . .
H3A H 0.8993 -0.0951 0.8607 0.164 Uiso 1 1 calc R . .
H3B H 0.9679 -0.0480 0.8637 0.164 Uiso 1 1 calc R . .
H3C H 0.9483 -0.0875 0.8023 0.164 Uiso 1 1 calc R . .
C4 C 0.9337(3) 0.0512(2) 0.7837(2) 0.1081(16) Uani 1 1 d U . .
H4A H 0.9572 0.0280 0.7499 0.162 Uiso 1 1 calc R . .
H4B H 0.9687 0.0693 0.8119 0.162 Uiso 1 1 calc R . .
H4C H 0.9053 0.0894 0.7680 0.162 Uiso 1 1 calc R . .
C5 C 0.8299(3) -0.0254(3) 0.7730(2) 0.1126(17) Uani 1 1 d U . .
H5A H 0.8032 0.0143 0.7582 0.169 Uiso 1 1 calc R . .
H5B H 0.7986 -0.0574 0.7940 0.169 Uiso 1 1 calc R . .
H5C H 0.8519 -0.0491 0.7387 0.169 Uiso 1 1 calc R . .
Si1 Si 0.71158(6) 0.15593(8) 0.74097(5) 0.0807(3) Uani 1 1 d U . .
C6 C 0.6697(3) 0.2414(4) 0.7545(3) 0.158(3) Uani 1 1 d U . .
H6A H 0.6323 0.2363 0.7845 0.237 Uiso 1 1 calc R . .
H6B H 0.6501 0.2588 0.7164 0.237 Uiso 1 1 calc R . .
H6C H 0.7047 0.2741 0.7697 0.237 Uiso 1 1 calc R . .
C7 C 0.6463(3) 0.0839(4) 0.7290(2) 0.158(3) Uani 1 1 d U . .
H7A H 0.6697 0.0393 0.7341 0.237 Uiso 1 1 calc R . .
H7B H 0.6271 0.0870 0.6879 0.237 Uiso 1 1 calc R . .
H7C H 0.6085 0.0882 0.7586 0.237 Uiso 1 1 calc R . .
C8 C 0.7731(2) 0.1584(3) 0.67572(16) 0.0891(12) Uani 1 1 d U . .
H8A H 0.8106 0.1914 0.6842 0.134 Uiso 1 1 calc R . .
H8B H 0.7479 0.1726 0.6391 0.134 Uiso 1 1 calc R . .
H8C H 0.7931 0.1123 0.6695 0.134 Uiso 1 1 calc R . .
W1 W 0.802419(5) 0.132694(5) 0.877921(4) 0.03417(3) Uani 1 1 d U A .
N1 N 0.75933(12) 0.13681(13) 0.80882(10) 0.0476(5) Uani 1 1 d U . .
O1 O 0.88789(9) 0.17685(10) 0.86718(8) 0.0406(4) Uani 1 1 d U . .
C11 C 0.94316(13) 0.22252(14) 0.87234(11) 0.0388(5) Uani 1 1 d U . .
C12 C 0.95630(14) 0.26786(16) 0.82354(13) 0.0487(6) Uani 1 1 d U . .
C121 C 0.91056(17) 0.26684(19) 0.76683(13) 0.0598(8) Uani 1 1 d U . .
H121 H 0.8785 0.2263 0.7702 0.072 Uiso 1 1 calc R . .
C122 C 0.8656(3) 0.3315(3) 0.7644(2) 0.147(3) Uani 1 1 d U . .
H12A H 0.8433 0.3388 0.8039 0.221 Uiso 1 1 calc R . .
H12B H 0.8296 0.3260 0.7332 0.221 Uiso 1 1 calc R . .
H12C H 0.8949 0.3715 0.7545 0.221 Uiso 1 1 calc R . .
C123 C 0.9528(2) 0.2582(3) 0.70853(16) 0.0897(13) Uani 1 1 d U . .
H12D H 0.9209 0.2541 0.6740 0.135 Uiso 1 1 calc R . .
H12E H 0.9816 0.2165 0.7114 0.135 Uiso 1 1 calc R . .
H12F H 0.9830 0.2986 0.7028 0.135 Uiso 1 1 calc R . .
C13 C 1.01232(18) 0.31406(18) 0.82996(17) 0.0659(9) Uani 1 1 d U . .
H13 H 1.0225 0.3454 0.7980 0.079 Uiso 1 1 calc R . .
C14 C 1.05334(18) 0.3150(2) 0.88222(19) 0.0716(10) Uani 1 1 d U . .
H14 H 1.0906 0.3471 0.8858 0.086 Uiso 1 1 calc R . .
C15 C 1.03968(16) 0.26914(19) 0.92893(17) 0.0638(8) Uani 1 1 d U . .
H15 H 1.0686 0.2696 0.9639 0.077 Uiso 1 1 calc R . .
C16 C 0.98405(14) 0.22183(15) 0.92578(13) 0.0467(6) Uani 1 1 d U . .
C161 C 0.97126(16) 0.17073(17) 0.97720(13) 0.0544(7) Uani 1 1 d U . .
H161 H 0.9235 0.1508 0.9715 0.065 Uiso 1 1 calc R . .
C162 C 0.9735(3) 0.2050(2) 1.04021(16) 0.0908(13) Uani 1 1 d U . .
H16A H 1.0210 0.2212 1.0485 0.136 Uiso 1 1 calc R . .
H16B H 0.9597 0.1712 1.0711 0.136 Uiso 1 1 calc R . .
H16C H 0.9412 0.2442 1.0411 0.136 Uiso 1 1 calc R . .
C163 C 1.0241(2) 0.1110(2) 0.9739(2) 0.0866(12) Uani 1 1 d U . .
H16D H 1.0208 0.0886 0.9342 0.130 Uiso 1 1 calc R . .
H16E H 1.0137 0.0773 1.0058 0.130 Uiso 1 1 calc R . .
H16F H 1.0714 0.1291 0.9796 0.130 Uiso 1 1 calc R . .
O2 O 0.73919(9) 0.09538(10) 0.93302(8) 0.0445(4) Uani 1 1 d U . .
C21 C 0.70116(13) 0.06171(14) 0.97736(12) 0.0414(5) Uani 1 1 d U . .
C22 C 0.72852(15) 0.05694(15) 1.03640(13) 0.0473(6) Uani 1 1 d U . .
C221 C 0.79818(17) 0.08885(18) 1.05422(14) 0.0592(8) Uani 1 1 d U . .
H221 H 0.8133 0.1197 1.0203 0.071 Uiso 1 1 calc R . .
C222 C 0.8536(2) 0.0329(2) 1.0618(2) 0.0960(14) Uani 1 1 d U . .
H22A H 0.8391 0.0007 1.0937 0.144 Uiso 1 1 calc R . .
H22B H 0.8982 0.0543 1.0731 0.144 Uiso 1 1 calc R . .
H22C H 0.8592 0.0078 1.0235 0.144 Uiso 1 1 calc R . .
C223 C 0.7904(3) 0.1339(3) 1.1118(3) 0.143(3) Uani 1 1 d U . .
H22D H 0.7541 0.1687 1.1052 0.215 Uiso 1 1 calc R . .
H22E H 0.8349 0.1569 1.1205 0.215 Uiso 1 1 calc R . .
H22F H 0.7774 0.1045 1.1462 0.215 Uiso 1 1 calc R . .
C23 C 0.68900(18) 0.01987(19) 1.07942(16) 0.0640(8) Uani 1 1 d U . .
H23 H 0.7056 0.0163 1.1199 0.077 Uiso 1 1 calc R . .
C24 C 0.62668(19) -0.0114(2) 1.06400(18) 0.0758(11) Uani 1 1 d U . .
H24 H 0.6014 -0.0369 1.0936 0.091 Uiso 1 1 calc R . .
C25 C 0.60077(17) -0.00574(19) 1.00516(18) 0.0671(9) Uani 1 1 d U . .
H25 H 0.5578 -0.0274 0.9953 0.081 Uiso 1 1 calc R . .
C26 C 0.63670(14) 0.03128(16) 0.95999(15) 0.0508(7) Uani 1 1 d U . .
C261 C 0.60795(16) 0.04162(19) 0.89609(16) 0.0618(8) Uani 1 1 d U . .
H261 H 0.6484 0.0477 0.8679 0.074 Uiso 1 1 calc R . .
C262 C 0.5642(2) 0.1080(2) 0.8945(2) 0.0855(12) Uani 1 1 d U . .
H26A H 0.5267 0.1049 0.9247 0.128 Uiso 1 1 calc R . .
H26B H 0.5439 0.1138 0.8541 0.128 Uiso 1 1 calc R . .
H26C H 0.5941 0.1477 0.9039 0.128 Uiso 1 1 calc R . .
C263 C 0.5641(2) -0.0204(2) 0.8735(2) 0.0856(12) Uani 1 1 d U . .
H26D H 0.5907 -0.0632 0.8790 0.128 Uiso 1 1 calc R . .
H26E H 0.5533 -0.0143 0.8304 0.128 Uiso 1 1 calc R . .
H26F H 0.5206 -0.0230 0.8967 0.128 Uiso 1 1 calc R . .
O3 O 0.78640(11) 0.22665(11) 0.92965(12) 0.0681(6) Uani 1 1 d DU . .
S1 S 0.72688(18) 0.26293(15) 0.9598(2) 0.0617(9) Uani 0.667(15) 1 d PDU A 1
O4 O 0.6683(3) 0.2721(5) 0.9204(5) 0.109(3) Uani 0.667(15) 1 d PDU A 1
O5 O 0.7147(6) 0.2404(5) 1.0216(4) 0.129(3) Uani 0.667(15) 1 d PDU A 1
C9 C 0.7654(6) 0.3476(5) 0.9690(7) 0.088(2) Uani 0.667(15) 1 d PDU A 1
F1 F 0.7778(6) 0.3751(5) 0.9151(5) 0.147(3) Uani 0.667(15) 1 d PDU A 1
F2 F 0.7209(5) 0.3878(5) 1.0009(6) 0.134(4) Uani 0.667(15) 1 d PDU A 1
F3 F 0.8229(5) 0.3427(5) 1.0020(6) 0.138(4) Uani 0.667(15) 1 d PDU A 1
S1A S 0.7212(4) 0.2713(5) 0.9366(7) 0.094(2) Uani 0.333(15) 1 d PDU A 2
O4A O 0.6824(12) 0.2952(13) 0.8892(10) 0.179(9) Uani 0.333(15) 1 d PDU A 2
O5A O 0.6840(9) 0.2396(9) 0.9890(11) 0.118(6) Uani 0.333(15) 1 d PDU A 2
C9A C 0.7642(13) 0.3441(9) 0.9718(12) 0.104(5) Uani 0.333(15) 1 d PDU A 2
F1A F 0.8039(14) 0.3259(14) 1.0179(9) 0.163(8) Uani 0.333(15) 1 d PDU A 2
F2A F 0.8043(13) 0.3718(8) 0.9277(9) 0.149(8) Uani 0.333(15) 1 d PDU A 2
F3A F 0.7164(13) 0.3925(10) 0.9809(14) 0.164(8) Uani 0.333(15) 1 d PDU A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
W W -0.8490 6.8722 '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
C2 C1 W1 126.1(2) . . ?
C5 C2 C4 108.7(4) . . ?
C5 C2 C3 108.5(4) . . ?
C4 C2 C3 110.2(4) . . ?
C5 C2 C1 109.7(3) . . ?
C4 C2 C1 111.7(3) . . ?
C3 C2 C1 108.0(3) . . ?
N1 Si1 C8 109.16(16) . . ?
N1 Si1 C6 105.6(2) . . ?
C8 Si1 C6 112.0(3) . . ?
N1 Si1 C7 107.6(2) . . ?
C8 Si1 C7 109.2(2) . . ?
C6 Si1 C7 113.2(3) . . ?
N1 W1 O2 106.38(10) . . ?
N1 W1 O1 106.57(10) . . ?
O2 W1 O1 146.43(8) . . ?
N1 W1 C1 102.09(11) . . ?
O2 W1 C1 88.00(10) . . ?
O1 W1 C1 91.29(10) . . ?
N1 W1 O3 110.88(11) . . ?
O2 W1 O3 83.69(8) . . ?
O1 W1 O3 78.82(8) . . ?
C1 W1 O3 147.02(11) . . ?
W1 N1 Si1 170.25(16) . . ?
C11 O1 W1 162.81(16) . . ?
O1 C11 C12 118.1(2) . . ?
O1 C11 C16 119.0(2) . . ?
C12 C11 C16 122.9(3) . . ?
C13 C12 C11 117.1(3) . . ?
C13 C12 C121 121.9(3) . . ?
C11 C12 C121 121.0(3) . . ?
C122 C121 C12 110.0(3) . . ?
C122 C121 C123 111.1(3) . . ?
C12 C121 C123 112.8(3) . . ?
C14 C13 C12 121.5(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 121.6(3) . . ?
C15 C16 C11 117.0(3) . . ?
C15 C16 C161 120.5(3) . . ?
C11 C16 C161 122.5(2) . . ?
C16 C161 C163 110.3(3) . . ?
C16 C161 C162 112.8(3) . . ?
C163 C161 C162 110.3(3) . . ?
C21 O2 W1 170.89(18) . . ?
O2 C21 C22 119.3(2) . . ?
O2 C21 C26 117.5(3) . . ?
C22 C21 C26 123.1(3) . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C221 122.6(3) . . ?
C23 C22 C221 120.2(3) . . ?
C22 C221 C222 110.5(3) . . ?
C22 C221 C223 110.9(3) . . ?
C222 C221 C223 112.1(4) . . ?
C24 C23 C22 121.4(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 121.7(3) . . ?
C25 C26 C21 116.4(3) . . ?
C25 C26 C261 123.0(3) . . ?
C21 C26 C261 120.5(3) . . ?
C26 C261 C262 109.1(3) . . ?
C26 C261 C263 113.0(3) . . ?
C262 C261 C263 110.3(3) . . ?
S1 O3 S1A 20.8(4) . . ?
S1 O3 W1 137.39(18) . . ?
S1A O3 W1 130.1(3) . . ?
O4 S1 O5 118.9(5) . . ?
O4 S1 O3 112.6(4) . . ?
O5 S1 O3 113.6(4) . . ?
O4 S1 C9 106.0(6) . . ?
O5 S1 C9 103.5(6) . . ?
O3 S1 C9 99.5(4) . . ?
F3 C9 F1 112.0(10) . . ?
F3 C9 F2 106.2(10) . . ?
F1 C9 F2 110.4(12) . . ?
F3 C9 S1 109.6(8) . . ?
F1 C9 S1 109.7(8) . . ?
F2 C9 S1 108.8(9) . . ?
O4A S1A O5A 118.3(12) . . ?
O4A S1A O3 124.1(11) . . ?
O5A S1A O3 103.7(8) . . ?
O4A S1A C9A 108.2(13) . . ?
O5A S1A C9A 101.9(10) . . ?
O3 S1A C9A 96.5(9) . . ?
F1A C9A F3A 118(2) . . ?
F1A C9A F2A 110(2) . . ?
F3A C9A F2A 103(2) . . ?
F1A C9A S1A 112.6(14) . . ?
F3A C9A S1A 107.6(16) . . ?
F2A C9A S1A 105.1(15) . . ?
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
C1 C2 1.532(4) . ?
C1 W1 2.146(3) . ?
C2 C5 1.514(5) . ?
C2 C4 1.520(5) . ?
C2 C3 1.527(5) . ?
Si1 N1 1.774(2) . ?
Si1 C8 1.841(4) . ?
Si1 C6 1.844(6) . ?
Si1 C7 1.871(5) . ?
W1 N1 1.718(2) . ?
W1 O2 1.8425(17) . ?
W1 O1 1.8428(17) . ?
W1 O3 2.147(2) . ?
O1 C11 1.370(3) . ?
C11 C12 1.397(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.390(4) . ?
C12 C121 1.512(4) . ?
C121 C122 1.506(6) . ?
C121 C123 1.513(4) . ?
C13 C14 1.381(5) . ?
C14 C15 1.371(5) . ?
C15 C16 1.392(4) . ?
C16 C161 1.509(4) . ?
C161 C163 1.522(5) . ?
C161 C162 1.525(5) . ?
O2 C21 1.369(3) . ?
C21 C22 1.392(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.396(4) . ?
C22 C221 1.506(4) . ?
C221 C222 1.510(5) . ?
C221 C223 1.532(5) . ?
C23 C24 1.367(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.393(4) . ?
C26 C261 1.511(4) . ?
C261 C262 1.519(5) . ?
C261 C263 1.532(5) . ?
O3 S1 1.480(3) . ?
O3 S1A 1.510(8) . ?
S1 O4 1.417(6) . ?
S1 O5 1.434(6) . ?
S1 C9 1.792(7) . ?
C9 F3 1.309(14) . ?
C9 F1 1.309(16) . ?
C9 F2 1.337(13) . ?
S1A O4A 1.352(12) . ?
S1A O5A 1.474(12) . ?
S1A C9A 1.790(14) . ?
C9A F1A 1.30(2) . ?
C9A F3A 1.31(2) . ?
C9A F2A 1.34(2) . ?
