#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:14:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179445 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/42/4334287.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_4334287
loop_
_publ_author_name
'Li Dang'
'Mohamed F. Shibl'
'Xinzheng Yang'
'Daniel J. Harrison'
'Aiman Alak'
'Alan J. Lough'
'Ulrich Fekl'
'Edward N. Brothers'
'Michael B. Hall'
_publ_section_title
;
 Apparent Anti-Woodward-Hoffmann Addition to a Nickel Bis(dithiolene)
 Complex: The Reaction Mechanism Involves Reduced, Dimetallic
 Intermediates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3711
_journal_page_last               3723
_journal_paper_doi               10.1021/ic302236u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C18 H4 F24 Ni2 S8), C8 F12 Ni S4'
_chemical_formula_sum            'C44 H8 F60 Ni5 S20'
_chemical_formula_weight         2611.25
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8830(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6053(4)
_cell_length_b                   12.3214(5)
_cell_length_c                   21.4161(7)
_cell_measurement_reflns_used    26282
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     3849.1(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.1'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26282
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.927
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0524
_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)+(0.0632P)²+1.0532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                5107
_reflns_number_total             8756
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic302236u_si_002.cif
_cod_data_source_block           k06102
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4334287
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_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
Ni1 Ni 0.5000 0.0000 0.0000 0.0288(2) Uani 1 2 d S . .
S1 S 0.41377(9) -0.01976(11) 0.07637(6) 0.0337(3) Uani 1 1 d . . .
S2 S 0.51115(9) 0.16762(10) 0.02315(7) 0.0333(3) Uani 1 1 d . . .
F1 F 0.2846(3) -0.1066(3) 0.15392(19) 0.0637(11) Uani 1 1 d . . .
F2 F 0.3705(2) -0.2454(3) 0.17086(17) 0.0607(10) Uani 1 1 d . . .
F3 F 0.2561(2) -0.2559(3) 0.10405(18) 0.0593(10) Uani 1 1 d . . .
F4 F 0.6871(2) 0.3526(3) 0.00581(19) 0.0616(11) Uani 1 1 d . . .
F5 F 0.6035(2) 0.3924(3) -0.07679(17) 0.0516(9) Uani 1 1 d . . .
F6 F 0.5441(3) 0.3898(3) 0.01246(16) 0.0519(9) Uani 1 1 d . . .
C1 C 0.3846(4) -0.1535(4) 0.0750(3) 0.0356(13) Uani 1 1 d . . .
C2 C 0.5809(3) 0.2200(4) -0.0301(3) 0.0326(12) Uani 1 1 d . . .
C3 C 0.3243(4) -0.1906(5) 0.1265(3) 0.0455(15) Uani 1 1 d . . .
C4 C 0.6047(4) 0.3393(5) -0.0223(3) 0.0461(15) Uani 1 1 d . . .
Ni2 Ni 0.24472(4) 0.48514(5) 0.30541(3) 0.02463(16) Uani 1 1 d . . .
Ni3 Ni 0.25279(4) 0.50156(5) 0.44431(3) 0.02962(17) Uani 1 1 d . . .
S3 S 0.23542(8) 0.32828(10) 0.24992(6) 0.0257(3) Uani 1 1 d . . .
S4 S 0.37953(9) 0.52183(10) 0.26493(6) 0.0302(3) Uani 1 1 d . . .
S5 S 0.10602(8) 0.45285(11) 0.34121(6) 0.0290(3) Uani 1 1 d . . .
S6 S 0.17916(9) 0.58568(10) 0.22604(6) 0.0294(3) Uani 1 1 d . . .
S7 S 0.33562(9) 0.39707(10) 0.39048(6) 0.0285(3) Uani 1 1 d . . .
S8 S 0.21134(10) 0.37032(11) 0.50194(6) 0.0346(3) Uani 1 1 d . . .
S9 S 0.15594(10) 0.59930(11) 0.49054(7) 0.0370(3) Uani 1 1 d . . .
S10 S 0.27891(9) 0.62783(10) 0.37782(6) 0.0298(3) Uani 1 1 d . . .
F7 F 0.3417(11) 0.2277(8) 0.1206(4) 0.054(3) Uani 0.58(2) 1 d P A 1
F8 F 0.3095(8) 0.1380(6) 0.2018(6) 0.053(4) Uani 0.58(2) 1 d P A 1
F9 F 0.4478(6) 0.1828(9) 0.1878(6) 0.052(3) Uani 0.58(2) 1 d P A 1
F7A F 0.3965(14) 0.2307(10) 0.1266(6) 0.048(4) Uani 0.42(2) 1 d P A 2
F8A F 0.2760(6) 0.1679(10) 0.1634(9) 0.050(5) Uani 0.42(2) 1 d P A 2
F9A F 0.4071(12) 0.1445(9) 0.2114(6) 0.046(5) Uani 0.42(2) 1 d P A 2
F10 F 0.5292(9) 0.5085(9) 0.1952(8) 0.063(4) Uani 0.61(3) 1 d P B 1
F11 F 0.5550(5) 0.3495(13) 0.2299(7) 0.065(5) Uani 0.61(3) 1 d P B 1
F12 F 0.4949(8) 0.3735(15) 0.1388(6) 0.060(4) Uani 0.61(3) 1 d P B 1
F10A F 0.5566(8) 0.4647(18) 0.2281(11) 0.059(7) Uani 0.39(3) 1 d P B 2
F11A F 0.5356(10) 0.3022(11) 0.1985(10) 0.048(5) Uani 0.39(3) 1 d P B 2
F12A F 0.4924(13) 0.431(2) 0.1379(10) 0.058(5) Uani 0.39(3) 1 d P B 2
F13 F -0.0817(2) 0.6221(3) 0.3402(2) 0.0639(11) Uani 1 1 d . . .
F14 F -0.1266(2) 0.5212(3) 0.26478(18) 0.0649(11) Uani 1 1 d . . .
F15 F -0.0812(2) 0.4502(3) 0.35087(19) 0.0636(11) Uani 1 1 d . . .
F18 F -0.0453(3) 0.5815(3) 0.1535(2) 0.0763(13) Uani 1 1 d . . .
F16 F 0.0506(2) 0.7098(3) 0.15869(18) 0.0647(11) Uani 1 1 d . . .
F17 F -0.0588(3) 0.7079(3) 0.2208(2) 0.0771(13) Uani 1 1 d . . .
F19 F 0.4181(2) 0.2109(3) 0.34700(17) 0.0535(9) Uani 1 1 d . . .
F20 F 0.3869(2) 0.1007(3) 0.41996(15) 0.0472(9) Uani 1 1 d . . .
F21 F 0.2910(2) 0.1267(3) 0.34221(16) 0.0503(9) Uani 1 1 d . . .
F22 F 0.1641(2) 0.1587(3) 0.53434(16) 0.0516(9) Uani 1 1 d . . .
F23 F 0.3048(2) 0.1117(3) 0.53085(16) 0.0492(9) Uani 1 1 d . . .
F24 F 0.2102(2) 0.0759(3) 0.45397(15) 0.0495(9) Uani 1 1 d . . .
F25 F 0.1096(3) 0.8741(3) 0.4897(2) 0.0718(12) Uani 1 1 d . . .
F26 F 0.0152(3) 0.7477(3) 0.50257(19) 0.0684(11) Uani 1 1 d . . .
F27 F 0.0175(2) 0.8262(3) 0.41421(18) 0.0645(11) Uani 1 1 d . . .
F28 F 0.1798(3) 0.9090(2) 0.37101(17) 0.0589(10) Uani 1 1 d . . .
F29 F 0.1079(2) 0.8049(3) 0.30632(17) 0.0568(10) Uani 1 1 d . . .
F30 F 0.2529(2) 0.8135(3) 0.30613(19) 0.0620(11) Uani 1 1 d . . .
C5 C 0.1842(4) 0.4876(4) 0.1627(2) 0.0318(12) Uani 1 1 d . . .
H5A H 0.1403 0.5092 0.1282 0.038 Uiso 1 1 calc R . .
H5B H 0.2465 0.4884 0.1464 0.038 Uiso 1 1 calc R . .
C6 C 0.1618(3) 0.3730(4) 0.1837(2) 0.0296(12) Uani 1 1 d . . .
H6A H 0.1685 0.3224 0.1484 0.036 Uiso 1 1 calc R . .
H6B H 0.0971 0.3705 0.1954 0.036 Uiso 1 1 calc R . .
C7 C 0.3433(3) 0.3216(4) 0.2156(2) 0.0272(11) Uani 1 1 d . A .
C8 C 0.4022(3) 0.4057(4) 0.2239(2) 0.0288(11) Uani 1 1 d . A .
C9 C 0.0333(3) 0.5277(4) 0.2910(2) 0.0295(12) Uani 1 1 d . . .
C10 C 0.0606(3) 0.5809(4) 0.2404(2) 0.0300(12) Uani 1 1 d . . .
C11 C 0.3594(4) 0.2159(4) 0.1810(3) 0.0351(13) Uani 1 1 d . . .
C12 C 0.4975(4) 0.4062(5) 0.1963(3) 0.0381(13) Uani 1 1 d . . .
C13 C -0.0647(4) 0.5290(5) 0.3123(3) 0.0425(14) Uani 1 1 d . . .
C14 C 0.0020(4) 0.6473(5) 0.1945(3) 0.0460(15) Uani 1 1 d . . .
C15 C 0.3081(3) 0.2685(4) 0.4160(2) 0.0306(12) Uani 1 1 d . . .
C16 C 0.2550(3) 0.2587(4) 0.4669(2) 0.0288(11) Uani 1 1 d . . .
C17 C 0.1410(3) 0.7078(4) 0.4410(3) 0.0323(12) Uani 1 1 d . . .
C18 C 0.1915(3) 0.7205(4) 0.3894(2) 0.0307(12) Uani 1 1 d . . .
C19 C 0.3505(4) 0.1760(4) 0.3812(3) 0.0341(13) Uani 1 1 d . . .
C20 C 0.2334(4) 0.1511(4) 0.4959(3) 0.0368(13) Uani 1 1 d . . .
C21 C 0.0705(4) 0.7900(5) 0.4613(3) 0.0427(14) Uani 1 1 d . . .
C22 C 0.1841(4) 0.8135(4) 0.3438(3) 0.0398(14) 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'
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'
Ni Ni 0.3393 1.1124 '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
S1 Ni1 S1 180.00(7) 3_655 .
S1 Ni1 S2 91.53(5) 3_655 .
S1 Ni1 S2 88.47(5) . .
S1 Ni1 S2 88.47(5) 3_655 3_655
S1 Ni1 S2 91.53(5) . 3_655
S2 Ni1 S2 180.00(7) . 3_655
C1 S1 Ni1 104.8(2) . .
C2 S2 Ni1 104.75(19) . .
C2 C1 C3 125.0(5) 3_655 .
C2 C1 S1 119.2(4) 3_655 .
C3 C1 S1 115.7(4) . .
C1 C2 C4 124.3(5) 3_655 .
C1 C2 S2 119.7(4) 3_655 .
C4 C2 S2 115.9(4) . .
F2 C3 F1 107.2(5) . .
F2 C3 F3 107.0(5) . .
F1 C3 F3 106.8(5) . .
F2 C3 C1 112.5(5) . .
F1 C3 C1 111.5(5) . .
F3 C3 C1 111.5(5) . .
F4 C4 F6 107.5(5) . .
F4 C4 F5 107.9(5) . .
F6 C4 F5 106.1(5) . .
F4 C4 C2 111.6(5) . .
F6 C4 C2 111.0(5) . .
F5 C4 C2 112.6(5) . .
S4 Ni2 S5 176.80(6) . .
S4 Ni2 S3 89.99(5) . .
S5 Ni2 S3 89.81(5) . .
S4 Ni2 S6 86.91(5) . .
S5 Ni2 S6 89.92(5) . .
S3 Ni2 S6 93.48(5) . .
S4 Ni2 S10 86.75(5) . .
S5 Ni2 S10 94.13(5) . .
S3 Ni2 S10 167.20(5) . .
S6 Ni2 S10 98.70(5) . .
S4 Ni2 S7 85.59(5) . .
S5 Ni2 S7 97.61(5) . .
S3 Ni2 S7 91.61(5) . .
S6 Ni2 S7 170.94(5) . .
S10 Ni2 S7 75.81(5) . .
S4 Ni2 Ni3 112.46(4) . .
S5 Ni2 Ni3 70.17(4) . .
S3 Ni2 Ni3 125.40(4) . .
S6 Ni2 Ni3 134.69(4) . .
S9 Ni3 S8 86.89(6) . .
S9 Ni3 S7 172.82(6) . .
S8 Ni3 S7 92.29(5) . .
S9 Ni3 S10 92.44(6) . .
S8 Ni3 S10 172.21(6) . .
S7 Ni3 S10 87.41(5) . .
S9 Ni3 Ni2 120.46(5) . .
S8 Ni3 Ni2 121.78(5) . .
C7 S3 C6 101.2(2) . .
C7 S3 Ni2 103.01(17) . .
C6 S3 Ni2 99.62(16) . .
C8 S4 Ni2 103.04(18) . .
C9 S5 Ni2 103.25(18) . .
C10 S6 C5 100.6(2) . .
C10 S6 Ni2 103.31(18) . .
C5 S6 Ni2 99.46(17) . .
C15 S7 Ni3 103.53(19) . .
C15 S7 Ni2 120.95(17) . .
Ni3 S7 Ni2 80.48(5) . .
C16 S8 Ni3 103.45(18) . .
C17 S9 Ni3 102.68(19) . .
C18 S10 Ni3 102.95(19) . .
C18 S10 Ni2 116.48(18) . .
Ni3 S10 Ni2 81.90(5) . .
C6 C5 S6 112.1(4) . .
C5 C6 S3 112.6(3) . .
C8 C7 C11 127.3(5) . .
C8 C7 S3 118.9(4) . .
C11 C7 S3 113.8(4) . .
C7 C8 C12 122.3(5) . .
C7 C8 S4 124.5(4) . .
C12 C8 S4 113.2(4) . .
C10 C9 C13 123.9(5) . .
C10 C9 S5 124.1(4) . .
C13 C9 S5 111.9(4) . .
C9 C10 C14 127.3(5) . .
C9 C10 S6 119.2(4) . .
C14 C10 S6 113.3(4) . .
F8 C11 F7 109.5(7) . .
F9A C11 F7A 107.9(8) . .
F8 C11 F9 106.8(6) . .
F7 C11 F9 106.3(6) . .
F9A C11 F8A 107.1(7) . .
F7A C11 F8A 102.3(8) . .
F8 C11 C7 111.2(5) . .
F7 C11 C7 110.9(6) . .
F9 C11 C7 112.0(5) . .
F12A C12 F10A 112.5(11) . .
F11 C12 F12 110.5(8) . .
F11 C12 F10 107.6(7) . .
F12 C12 F10 105.7(7) . .
F12A C12 F11A 104.9(10) . .
F10A C12 F11A 103.9(8) . .
F11 C12 C8 111.1(5) . .
F12A C12 C8 111.5(10) . .
F10A C12 C8 113.0(7) . .
F12 C12 C8 112.4(7) . .
F10 C12 C8 109.2(6) . .
F11A C12 C8 110.5(6) . .
F15 C13 F13 108.4(5) . .
F15 C13 F14 107.0(5) . .
F13 C13 F14 105.8(5) . .
F15 C13 C9 112.8(5) . .
F13 C13 C9 110.1(5) . .
F14 C13 C9 112.4(5) . .
F17 C14 F16 108.3(5) . .
F17 C14 F18 106.6(5) . .
F16 C14 F18 104.1(5) . .
F17 C14 C10 113.8(5) . .
F16 C14 C10 113.0(5) . .
F18 C14 C10 110.5(5) . .
C16 C15 C19 125.9(5) . .
C16 C15 S7 118.7(4) . .
C19 C15 S7 115.3(4) . .
C15 C16 C20 122.9(5) . .
C15 C16 S8 121.1(4) . .
C20 C16 S8 116.0(4) . .
C18 C17 C21 123.6(5) . .
C18 C17 S9 122.2(4) . .
C21 C17 S9 114.2(4) . .
C17 C18 C22 125.9(5) . .
C17 C18 S10 118.0(4) . .
C22 C18 S10 115.9(4) . .
F21 C19 F19 106.5(4) . .
F21 C19 F20 107.5(4) . .
F19 C19 F20 106.5(4) . .
F21 C19 C15 112.7(4) . .
F19 C19 C15 111.2(4) . .
F20 C19 C15 112.1(4) . .
F24 C20 F22 106.9(5) . .
F24 C20 F23 106.8(4) . .
F22 C20 F23 105.9(4) . .
F24 C20 C16 112.8(4) . .
F22 C20 C16 111.9(4) . .
F23 C20 C16 112.1(5) . .
F25 C21 F27 108.1(5) . .
F25 C21 F26 105.3(5) . .
F27 C21 F26 106.7(5) . .
F25 C21 C17 111.8(5) . .
F27 C21 C17 112.8(5) . .
F26 C21 C17 111.7(5) . .
F28 C22 F30 108.9(5) . .
F28 C22 F29 106.2(5) . .
F30 C22 F29 105.5(5) . .
F28 C22 C18 113.4(5) . .
F30 C22 C18 111.4(5) . .
F29 C22 C18 111.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1279(13) 3_655
Ni1 S1 2.1279(13) .
Ni1 S2 2.1283(13) .
Ni1 S2 2.1283(13) 3_655
S1 C1 1.702(5) .
S2 C2 1.695(5) .
F1 C3 1.337(7) .
F2 C3 1.322(7) .
F3 C3 1.350(7) .
F4 C4 1.328(7) .
F5 C4 1.338(7) .
F6 C4 1.338(7) .
C1 C2 1.379(7) 3_655
C1 C3 1.515(8) .
C2 C1 1.379(7) 3_655
C2 C4 1.517(7) .
Ni2 S4 2.2369(14) .
Ni2 S5 2.2375(13) .
Ni2 S3 2.2694(13) .
Ni2 S6 2.2753(14) .
Ni2 S10 2.3806(14) .
Ni2 S7 2.4528(14) .
Ni2 Ni3 2.9780(9) .
Ni3 S9 2.1383(15) .
Ni3 S8 2.1401(15) .
Ni3 S7 2.1426(14) .
Ni3 S10 2.1560(15) .
S3 C7 1.773(5) .
S3 C6 1.821(5) .
S4 C8 1.720(5) .
S5 C9 1.739(5) .
S6 C10 1.775(5) .
S6 C5 1.821(5) .
S7 C15 1.730(5) .
S8 C16 1.706(5) .
S9 C17 1.713(5) .
S10 C18 1.740(5) .
F7 C11 1.315(9) .
F8 C11 1.298(8) .
F9 C11 1.355(9) .
F7A C11 1.322(12) .
F8A C11 1.389(10) .
F9A C11 1.279(10) .
F10 C12 1.344(9) .
F11 C12 1.285(9) .
F12 C12 1.294(12) .
F10A C12 1.292(12) .
F11A C12 1.397(12) .
F12A C12 1.287(19) .
F13 C13 1.323(7) .
F14 C13 1.330(7) .
F15 C13 1.304(7) .
F18 C14 1.358(7) .
F16 C14 1.320(7) .
F17 C14 1.308(7) .
F19 C19 1.330(6) .
F20 C19 1.337(6) .
F21 C19 1.322(6) .
F22 C20 1.339(6) .
F23 C20 1.343(6) .
F24 C20 1.324(6) .
F25 C21 1.317(7) .
F26 C21 1.333(7) .
F27 C21 1.318(7) .
F28 C22 1.315(6) .
F29 C22 1.344(6) .
F30 C22 1.320(7) .
C5 C6 1.523(7) .
C7 C8 1.353(7) .
C7 C11 1.524(7) .
C8 C12 1.540(7) .
C9 C10 1.344(7) .
C9 C13 1.524(7) .
C10 C14 1.510(8) .
C15 C16 1.375(7) .
C15 C19 1.511(7) .
C16 C20 1.504(7) .
C17 C18 1.369(7) .
C17 C21 1.523(7) .
C18 C22 1.505(7) .
