#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317899.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_4317899
loop_
_publ_author_name
'Berthold Hoge'
'Christoph Thösen'
'Tobias Herrmann'
'Ingo Pantenburg'
_publ_contact_author_address
;
         Institut für Anorganische Chemie
         Universität zu Köln
         Greinstraße 6
         D-50939 Köln
         Germany
;
_publ_contact_author_email       b.hoge@uni-koeln.de
_publ_contact_author_fax         '+49 221 470 5196'
_publ_contact_author_name
;
         Dr. B. Hoge
;
_publ_contact_author_phone       '+49 221 470 3911'
_publ_section_title
;
 Stabilization of the P(CF₃)₂⁻- Ion as a Reversible CS2Adduct,
 [P(CF₃)₂CS₂]⁻, and Its Potential Use as a Nucleophilic
 P(CF₃)₂⁻ Source: Synthesis and Structure of
 [18-crown-6-K][P(C₆F₅)₂CS₂]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2260
_journal_page_last               2265
_journal_paper_doi               10.1021/ic0112950
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     '[18-crown-6-K][P(C~6~F~5~)~2~CS~2~]'
_chemical_formula_sum            'C26 H26 Cl2 F10 K O6 P S2'
_chemical_formula_weight         829.56
_chemical_name_systematic
;
  18-crown-6-potassium bis(pentafluorophenyl)phosphanodithioformate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 102.579(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5177(13)
_cell_length_b                   14.981(2)
_cell_length_c                   20.182(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3398.7(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.1214
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26677
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.928
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_obs          0.0666
_refine_ls_shift/esd_max         -0.060
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1688
_refine_ls_wR_factor_obs         0.1525
_reflns_number_observed          3071
_reflns_number_total             5227
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0112950.cif
_cod_data_source_block           P(CS2)(C6F5)2.18C6.CH2Cl2_in_P21/n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317899
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 0.81857(14) 0.35394(9) 0.98084(8) 0.0337(4) Uani 1 d . .
C1 C 0.7078(5) 0.2614(4) 0.9740(3) 0.0341(13) Uani 1 d . .
S11 S 0.66144(14) 0.20790(11) 0.90083(8) 0.0441(4) Uani 1 d . .
S12 S 0.65390(14) 0.25772(10) 1.04466(7) 0.0371(4) Uani 1 d . .
C11 C 0.9326(5) 0.3214(4) 1.0551(3) 0.0346(14) Uani 1 d . .
C12 C 0.9872(5) 0.3879(4) 1.1002(3) 0.0361(14) Uani 1 d . .
F12 F 0.9612(3) 0.4737(2) 1.0867(2) 0.0565(10) Uani 1 d . .
C13 C 1.0672(5) 0.3686(4) 1.1593(3) 0.0370(14) Uani 1 d . .
F13 F 1.1148(4) 0.4332(2) 1.2029(2) 0.0632(11) Uani 1 d . .
C14 C 1.0984(5) 0.2814(4) 1.1758(3) 0.0381(14) Uani 1 d . .
F14 F 1.1746(3) 0.2611(2) 1.2337(2) 0.0552(10) Uani 1 d . .
C15 C 1.0462(5) 0.2139(4) 1.1327(3) 0.0377(14) Uani 1 d . .
F15 F 1.0759(4) 0.1282(2) 1.1494(2) 0.0608(11) Uani 1 d . .
C16 C 0.9671(5) 0.2344(4) 1.0744(3) 0.0375(14) Uani 1 d . .
F17 F 0.9193(3) 0.1654(2) 1.0340(2) 0.0476(9) Uani 1 d . .
C21 C 0.8917(5) 0.3361(3) 0.9089(3) 0.0332(13) Uani 1 d . .
C22 C 1.0015(5) 0.2960(4) 0.9084(3) 0.0343(14) Uani 1 d . .
F22 F 1.0680(3) 0.2605(2) 0.9640(2) 0.0435(8) Uani 1 d . .
C23 C 1.0460(5) 0.2919(4) 0.8499(3) 0.0366(14) Uani 1 d . .
F23 F 1.1505(3) 0.2533(3) 0.8512(2) 0.0560(10) Uani 1 d . .
C24 C 0.9831(6) 0.3293(4) 0.7912(3) 0.0375(14) Uani 1 d . .
F24 F 1.0271(3) 0.3267(3) 0.7339(2) 0.0560(10) Uani 1 d . .
C25 C 0.8760(5) 0.3704(4) 0.7891(3) 0.0368(14) Uani 1 d . .
F25 F 0.8146(3) 0.4065(2) 0.7309(2) 0.0495(9) Uani 1 d . .
C26 C 0.8316(5) 0.3724(4) 0.8474(3) 0.0355(14) Uani 1 d . .
F26 F 0.7278(3) 0.4154(2) 0.8433(2) 0.0480(9) Uani 1 d . .
K1 K 1.39139(11) 0.22622(7) 0.91686(6) 0.0321(3) Uani 1 d . .
C31 C 1.3149(7) 0.4057(5) 1.0228(4) 0.047(2) Uani 1 d . .
H31A H 1.2240(66) 0.4024(40) 1.0028(32) 0.053(19) Uiso 1 d . .
H31B H 1.3238(41) 0.4532(34) 1.0381(23) 0.007(13) Uiso 1 d . .
C32 C 1.3530(7) 0.3308(5) 1.0715(4) 0.047(2) Uani 1 d . .
H32A H 1.3286(50) 0.3368(34) 1.1039(29) 0.025(16) Uiso 1 d . .
H32B H 1.4423(63) 0.3316(37) 1.0910(30) 0.045(18) Uiso 1 d . .
O33 O 1.3122(4) 0.2490(3) 1.0380(2) 0.0412(10) Uani 1 d . .
C34 C 1.3462(7) 0.1729(5) 1.0812(3) 0.047(2) Uani 1 d . .
H34A H 1.4417(67) 0.1720(41) 1.0995(32) 0.057(19) Uiso 1 d . .
H34B H 1.3232(60) 0.1829(41) 1.1138(35) 0.048(20) Uiso 1 d . .
C35 C 1.2929(7) 0.0916(5) 1.0447(4) 0.051(2) Uani 1 d . .
H35A H 1.2083(53) 0.0946(31) 1.0275(25) 0.020(14) Uiso 1 d . .
H35B H 1.3065(62) 0.0385(48) 1.0750(37) 0.065(20) Uiso 1 d . .
O36 O 1.3503(4) 0.0763(2) 0.9898(2) 0.0447(11) Uani 1 d . .
C37 C 1.3122(10) -0.0044(5) 0.9543(5) 0.063(2) Uani 1 d . .
H37A H 1.2348(69) -0.0014(43) 0.9383(36) 0.053(23) Uiso 1 d . .
H37B H 1.3337(56) -0.0408(43) 0.9822(33) 0.039(19) Uiso 1 d . .
C38 C 1.3701(9) -0.0084(5) 0.8953(4) 0.062(3) Uani 1 d . .
H38A H 1.4661(70) 0.0000(41) 0.9060(34) 0.059(21) Uiso 1 d . .
H38B H 1.3631(58) -0.0473(44) 0.8838(32) 0.033(21) Uiso 1 d . .
O39 O 1.3218(4) 0.0593(3) 0.8487(2) 0.0463(11) Uani 1 d . .
C310 C 1.3597(8) 0.0541(5) 0.7856(4) 0.057(2) Uani 1 d . .
H10A H 1.4389(66) 0.0585(42) 0.7954(33) 0.049(21) Uiso 1 d . .
H10B H 1.3150(65) 0.0044(49) 0.7602(36) 0.065(21) Uiso 1 d . .
C311 C 1.3091(7) 0.1312(5) 0.7434(4) 0.051(2) Uani 1 d . .
H11A H 1.2264(61) 0.1359(38) 0.7417(29) 0.039(17) Uiso 1 d . .
H11B H 1.3103(72) 0.1377(52) 0.7061(41) 0.071(29) Uiso 1 d . .
O312 O 1.3703(4) 0.2099(3) 0.7716(2) 0.0441(10) Uani 1 d . .
C313 C 1.3294(7) 0.2879(5) 0.7340(3) 0.047(2) Uani 1 d . .
H13A H 1.3446(57) 0.2828(40) 0.6913(35) 0.052(19) Uiso 1 d . .
H13B H 1.2334(73) 0.2998(46) 0.7191(35) 0.073(22) Uiso 1 d . .
C314 C 1.3973(7) 0.3654(5) 0.7683(4) 0.049(2) Uani 1 d . .
H14A H 1.3885(45) 0.4133(35) 0.7451(27) 0.020(14) Uiso 1 d . .
H14B H 1.4827(63) 0.3498(39) 0.7794(31) 0.046(18) Uiso 1 d . .
O315 O 1.3557(4) 0.3834(3) 0.8286(2) 0.0423(10) Uani 1 d . .
C316 C 1.4161(7) 0.4552(5) 0.8672(4) 0.047(2) Uani 1 d . .
H16A H 1.4124(45) 0.5093(37) 0.8433(27) 0.028(14) Uiso 1 d . .
H16B H 1.4921(57) 0.4425(35) 0.8816(28) 0.030(17) Uiso 1 d . .
C317 C 1.3586(8) 0.4725(5) 0.9244(4) 0.048(2) Uani 1 d . .
H17A H 1.3789(49) 0.5140(38) 0.9451(28) 0.023(17) Uiso 1 d . .
H17B H 1.2727(60) 0.4815(36) 0.9102(29) 0.038(17) Uiso 1 d . .
O318 O 1.3776(4) 0.3989(2) 0.9701(2) 0.0404(10) Uani 1 d . .
C4 C 1.1295(9) -0.0832(6) 1.1788(4) 0.065(2) Uani 1 d . .
H4A H 1.1709(98) -0.0384(72) 1.1884(56) 0.128(44) Uiso 1 d . .
H4B H 1.1741(68) -0.1339(55) 1.1722(38) 0.076(25) Uiso 1 d . .
Cl41 Cl 1.0680(2) -0.1023(2) 1.24829(12) 0.0904(8) Uani 1 d . .
Cl42 Cl 1.0263(3) -0.06798(14) 1.10279(13) 0.1067(10) Uani 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'
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'
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'
K K 0.2009 0.2494 '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'
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
C11 P1 C21 103.7(3) . . no
C11 P1 C1 102.7(2) . . no
C21 P1 C1 104.8(3) . . no
S11 C1 S12 129.3(4) . . no
S11 C1 P1 120.3(3) . . no
S12 C1 P1 109.6(3) . . no
C1 S11 K1 90.0(2) . 1_455 no
C1 S12 K1 78.5(2) . 1_455 no
C16 C11 C12 115.1(5) . . no
C16 C11 P1 126.0(4) . . no
C12 C11 P1 118.8(4) . . no
F12 C12 C13 117.4(5) . . no
F12 C12 C11 120.2(5) . . no
C13 C12 C11 122.4(5) . . no
F13 C13 C12 121.3(5) . . no
F13 C13 C14 118.5(5) . . no
C12 C13 C14 120.1(5) . . no
F14 C14 C13 121.0(5) . . no
F14 C14 C15 119.9(5) . . no
C13 C14 C15 119.1(5) . . no
F15 C15 C16 121.1(5) . . no
F15 C15 C14 119.0(5) . . no
C16 C15 C14 119.9(5) . . no
C15 C16 F17 117.2(5) . . no
C15 C16 C11 123.3(5) . . no
F17 C16 C11 119.4(5) . . no
C26 C21 C22 115.8(5) . . no
C26 C21 P1 114.9(4) . . no
C22 C21 P1 129.3(4) . . no
F22 C22 C23 116.7(5) . . no
F22 C22 C21 121.5(5) . . no
C23 C22 C21 121.8(5) . . no
F23 C23 C24 120.1(5) . . no
F23 C23 C22 120.2(5) . . no
C24 C23 C22 119.7(5) . . no
C23 F23 K1 149.5(3) . . no
F24 C24 C23 120.0(5) . . no
F24 C24 C25 119.1(5) . . no
C23 C24 C25 121.0(5) . . no
F25 C25 C24 120.4(5) . . no
F25 C25 C26 120.8(5) . . no
C24 C25 C26 118.7(5) . . no
F26 C26 C25 116.6(5) . . no
F26 C26 C21 120.2(5) . . no
C25 C26 C21 123.1(5) . . no
O36 K1 O33 60.83(12) . . no
O36 K1 O318 120.61(13) . . no
O33 K1 O318 60.09(11) . . no
O36 K1 F23 95.80(12) . . no
O33 K1 F23 85.36(12) . . no
O318 K1 F23 85.16(12) . . no
O36 K1 O39 59.35(12) . . no
O33 K1 O39 114.27(12) . . no
O318 K1 O39 160.93(13) . . no
F23 K1 O39 76.05(12) . . no
O36 K1 O312 118.73(13) . . no
O33 K1 O312 156.71(13) . . no
O318 K1 O312 117.61(12) . . no
F23 K1 O312 71.40(11) . . no
O39 K1 O312 59.40(12) . . no
O36 K1 O315 162.55(13) . . no
O33 K1 O315 113.75(11) . . no
O318 K1 O315 58.76(12) . . no
F23 K1 O315 66.83(12) . . no
O39 K1 O315 114.84(12) . . no
O312 K1 O315 58.85(12) . . no
O36 K1 S11 105.35(10) . 1_655 no
O33 K1 S11 127.12(10) . 1_655 no
O318 K1 S11 104.67(10) . 1_655 no
F23 K1 S11 146.92(9) . 1_655 no
O39 K1 S11 93.02(10) . 1_655 no
O312 K1 S11 76.14(9) . 1_655 no
O315 K1 S11 91.04(9) . 1_655 no
O36 K1 S12 86.50(10) . 1_655 no
O33 K1 S12 74.82(10) . 1_655 no
O318 K1 S12 73.22(9) . 1_655 no
F23 K1 S12 155.92(8) . 1_655 no
O39 K1 S12 124.47(10) . 1_655 no
O312 K1 S12 128.04(9) . 1_655 no
O315 K1 S12 108.63(9) . 1_655 no
S11 K1 S12 52.70(4) 1_655 1_655 no
O318 C31 C32 108.5(6) . . no
O33 C32 C31 108.3(6) . . no
C32 O33 C34 112.1(5) . . no
C32 O33 K1 112.3(4) . . no
C34 O33 K1 109.5(4) . . no
O33 C34 C35 108.8(6) . . no
O36 C35 C34 107.8(6) . . no
C37 O36 C35 112.5(6) . . no
C37 O36 K1 119.2(4) . . no
C35 O36 K1 116.3(3) . . no
O36 C37 C38 107.1(7) . . no
O39 C38 C37 108.8(7) . . no
C38 O39 C310 113.6(6) . . no
C38 O39 K1 106.1(4) . . no
C310 O39 K1 111.3(4) . . no
O39 C310 C311 108.2(6) . . no
O312 C311 C310 108.4(6) . . no
C313 O312 C311 113.0(5) . . no
C313 O312 K1 114.6(3) . . no
C311 O312 K1 113.5(4) . . no
O312 C313 C314 108.4(6) . . no
O315 C314 C313 107.7(5) . . no
C316 O315 C314 113.4(5) . . no
C316 O315 K1 106.8(4) . . no
C314 O315 K1 109.7(4) . . no
O315 C316 C317 108.3(6) . . no
O318 C317 C316 109.8(6) . . no
C31 O318 C317 113.6(5) . . no
C31 O318 K1 115.7(4) . . no
C317 O318 K1 118.6(4) . . no
Cl41 C4 Cl42 114.5(6) . . no
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
P1 C11 1.831(6) . no
P1 C21 1.850(6) . no
P1 C1 1.868(6) . no
C1 S11 1.664(6) . no
C1 S12 1.675(6) . no
S11 K1 3.208(2) 1_455 no
S12 K1 3.552(2) 1_455 no
C11 C16 1.393(8) . no
C11 C12 1.402(8) . no
C12 F12 1.334(6) . no
C12 C13 1.370(8) . no
C13 F13 1.342(6) . no
C13 C14 1.377(8) . no
C14 F14 1.334(7) . no
C14 C15 1.382(8) . no
C15 F15 1.353(7) . no
C15 C16 1.356(8) . no
C16 F17 1.357(6) . no
C21 C26 1.394(8) . no
C21 C22 1.401(8) . no
C22 F22 1.325(6) . no
C22 C23 1.387(8) . no
C23 F23 1.330(6) . no
C23 C24 1.368(8) . no
F23 K1 2.831(4) . no
C24 F24 1.361(6) . no
C24 C25 1.370(8) . no
C25 F25 1.345(6) . no
C25 C26 1.382(8) . no
C26 F26 1.345(6) . no
K1 O36 2.782(4) . no
K1 O33 2.811(4) . no
K1 O318 2.818(4) . no
K1 O39 2.882(4) . no
K1 O312 2.898(4) . no
K1 O315 2.927(4) . no
K1 S11 3.208(2) 1_655 no
K1 S12 3.552(2) 1_655 no
C31 O318 1.414(7) . no
C31 C32 1.493(10) . no
C32 O33 1.428(8) . no
O33 C34 1.435(7) . no
C34 C35 1.486(10) . no
C35 O36 1.427(8) . no
O36 C37 1.426(9) . no
C37 C38 1.486(12) . no
C38 O39 1.412(9) . no
O39 C310 1.435(8) . no
C310 C311 1.478(11) . no
C311 O312 1.428(8) . no
O312 C313 1.417(8) . no
C313 C314 1.483(10) . no
C314 O315 1.428(8) . no
O315 C316 1.419(8) . no
C316 C317 1.473(10) . no
C317 O318 1.424(8) . no
C4 Cl41 1.727(10) . no
C4 Cl42 1.739(9) . no
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
C11 P1 C1 S11 -128.3(3) . . . . no
C21 P1 C1 S11 -20.3(4) . . . . no
C11 P1 C1 S12 60.9(3) . . . . no
C21 P1 C1 S12 169.0(3) . . . . no
S12 C1 S11 K1 35.5(4) . . . 1_455 no
P1 C1 S11 K1 -133.2(3) . . . 1_455 no
S11 C1 S12 K1 -32.4(4) . . . 1_455 no
P1 C1 S12 K1 137.3(3) . . . 1_455 no
C21 P1 C11 C16 -74.8(5) . . . . no
C1 P1 C11 C16 34.1(5) . . . . no
C21 P1 C11 C12 109.3(5) . . . . no
C1 P1 C11 C12 -141.8(4) . . . . no
C16 C11 C12 F12 179.8(5) . . . . no
P1 C11 C12 F12 -3.9(7) . . . . no
C16 C11 C12 C13 -0.9(8) . . . . no
P1 C11 C12 C13 175.4(5) . . . . no
F12 C12 C13 F13 2.0(9) . . . . no
C11 C12 C13 F13 -177.3(5) . . . . no
F12 C12 C13 C14 -179.6(5) . . . . no
C11 C12 C13 C14 1.1(9) . . . . no
F13 C13 C14 F14 -0.4(9) . . . . no
C12 C13 C14 F14 -178.9(5) . . . . no
F13 C13 C14 C15 177.4(5) . . . . no
C12 C13 C14 C15 -1.2(9) . . . . no
F14 C14 C15 F15 -1.4(8) . . . . no
C13 C14 C15 F15 -179.2(5) . . . . no
F14 C14 C15 C16 178.9(5) . . . . no
C13 C14 C15 C16 1.1(9) . . . . no
F15 C15 C16 F17 0.0(8) . . . . no
C14 C15 C16 F17 179.7(5) . . . . no
F15 C15 C16 C11 179.3(5) . . . . no
C14 C15 C16 C11 -1.0(9) . . . . no
C12 C11 C16 C15 0.9(8) . . . . no
P1 C11 C16 C15 -175.2(5) . . . . no
C12 C11 C16 F17 -179.8(5) . . . . no
P1 C11 C16 F17 4.1(8) . . . . no
C11 P1 C21 C26 -168.0(4) . . . . no
C1 P1 C21 C26 84.7(4) . . . . no
C11 P1 C21 C22 7.9(6) . . . . no
C1 P1 C21 C22 -99.4(5) . . . . no
C26 C21 C22 F22 178.8(5) . . . . no
P1 C21 C22 F22 3.0(8) . . . . no
C26 C21 C22 C23 -1.0(8) . . . . no
P1 C21 C22 C23 -176.8(5) . . . . no
F22 C22 C23 F23 0.3(8) . . . . no
C21 C22 C23 F23 -179.9(5) . . . . no
F22 C22 C23 C24 -178.4(5) . . . . no
C21 C22 C23 C24 1.4(9) . . . . no
C24 C23 F23 K1 135.4(6) . . . . no
C22 C23 F23 K1 -43.3(10) . . . . no
F23 C23 C24 F24 0.4(9) . . . . no
C22 C23 C24 F24 179.0(5) . . . . no
F23 C23 C24 C25 -179.2(5) . . . . no
C22 C23 C24 C25 -0.5(9) . . . . no
F24 C24 C25 F25 0.9(8) . . . . no
C23 C24 C25 F25 -179.6(5) . . . . no
F24 C24 C25 C26 179.7(5) . . . . no
C23 C24 C25 C26 -0.8(9) . . . . no
F25 C25 C26 F26 -2.8(8) . . . . no
C24 C25 C26 F26 178.4(5) . . . . no
F25 C25 C26 C21 -179.9(5) . . . . no
C24 C25 C26 C21 1.2(9) . . . . no
C22 C21 C26 F26 -177.4(5) . . . . no
P1 C21 C26 F26 -1.0(7) . . . . no
C22 C21 C26 C25 -0.4(8) . . . . no
P1 C21 C26 C25 176.1(5) . . . . no
C23 F23 K1 O36 91.9(7) . . . . no
C23 F23 K1 O33 31.9(7) . . . . no
C23 F23 K1 O318 -28.4(7) . . . . no
C23 F23 K1 O39 148.3(7) . . . . no
C23 F23 K1 O312 -149.7(7) . . . . no
C23 F23 K1 O315 -86.4(7) . . . . no
C23 F23 K1 S11 -138.1(6) . . . 1_655 no
C23 F23 K1 S12 -2.5(8) . . . 1_655 no
O318 C31 C32 O33 -67.3(8) . . . . no
C31 C32 O33 C34 179.4(6) . . . . no
C31 C32 O33 K1 55.5(6) . . . . no
O36 K1 O33 C32 150.6(4) . . . . no
O318 K1 O33 C32 -23.0(4) . . . . no
F23 K1 O33 C32 -110.1(4) . . . . no
O39 K1 O33 C32 177.5(4) . . . . no
O312 K1 O33 C32 -113.9(5) . . . . no
O315 K1 O33 C32 -47.9(4) . . . . no
S11 K1 O33 C32 63.1(4) 1_655 . . . no
S12 K1 O33 C32 56.1(4) 1_655 . . . no
O36 K1 O33 C34 25.4(4) . . . . no
O318 K1 O33 C34 -148.2(5) . . . . no
F23 K1 O33 C34 124.7(4) . . . . no
O39 K1 O33 C34 52.2(4) . . . . no
O312 K1 O33 C34 120.9(5) . . . . no
O315 K1 O33 C34 -173.2(4) . . . . no
S11 K1 O33 C34 -62.2(4) 1_655 . . . no
S12 K1 O33 C34 -69.1(4) 1_655 . . . no
C32 O33 C34 C35 175.7(6) . . . . no
K1 O33 C34 C35 -58.9(6) . . . . no
O33 C34 C35 O36 68.4(7) . . . . no
C34 C35 O36 C37 175.6(7) . . . . no
C34 C35 O36 K1 -42.0(7) . . . . no
O33 K1 O36 C37 149.3(6) . . . . no
O318 K1 O36 C37 155.7(6) . . . . no
F23 K1 O36 C37 67.9(6) . . . . no
O39 K1 O36 C37 -2.1(6) . . . . no
O312 K1 O36 C37 -4.0(6) . . . . no
O315 K1 O36 C37 73.1(7) . . . . no
S11 K1 O36 C37 -86.4(6) 1_655 . . . no
S12 K1 O36 C37 -136.1(6) 1_655 . . . no
O33 K1 O36 C35 9.5(5) . . . . no
O318 K1 O36 C35 15.9(5) . . . . no
F23 K1 O36 C35 -71.9(5) . . . . no
O39 K1 O36 C35 -141.9(5) . . . . no
O312 K1 O36 C35 -143.9(5) . . . . no
O315 K1 O36 C35 -66.8(7) . . . . no
S11 K1 O36 C35 133.8(5) 1_655 . . . no
S12 K1 O36 C35 84.0(5) 1_655 . . . no
C35 O36 C37 C38 175.2(7) . . . . no
K1 O36 C37 C38 34.0(9) . . . . no
O36 C37 C38 O39 -68.2(10) . . . . no
C37 C38 O39 C310 -172.2(7) . . . . no
C37 C38 O39 K1 65.3(8) . . . . no
O36 K1 O39 C38 -31.7(5) . . . . no
O33 K1 O39 C38 -59.0(5) . . . . no
O318 K1 O39 C38 -127.3(5) . . . . no
F23 K1 O39 C38 -137.3(5) . . . . no
O312 K1 O39 C38 146.3(5) . . . . no
O315 K1 O39 C38 166.9(5) . . . . no
S11 K1 O39 C38 74.3(5) 1_655 . . . no
S12 K1 O39 C38 28.7(5) 1_655 . . . no
O36 K1 O39 C310 -155.7(5) . . . . no
O33 K1 O39 C310 177.0(4) . . . . no
O318 K1 O39 C310 108.7(5) . . . . no
F23 K1 O39 C310 98.7(5) . . . . no
O312 K1 O39 C310 22.3(4) . . . . no
O315 K1 O39 C310 42.9(5) . . . . no
S11 K1 O39 C310 -49.7(5) 1_655 . . . no
S12 K1 O39 C310 -95.2(5) 1_655 . . . no
C38 O39 C310 C311 -176.7(7) . . . . no
K1 O39 C310 C311 -57.0(7) . . . . no
O39 C310 C311 O312 72.0(8) . . . . no
C310 C311 O312 C313 179.1(6) . . . . no
C310 C311 O312 K1 -48.2(7) . . . . no
O36 K1 O312 C313 147.7(4) . . . . no
O33 K1 O312 C313 65.3(5) . . . . no
O318 K1 O312 C313 -12.6(4) . . . . no
F23 K1 O312 C313 61.3(4) . . . . no
O39 K1 O312 C313 145.8(4) . . . . no
O315 K1 O312 C313 -12.3(4) . . . . no
S11 K1 O312 C313 -112.2(4) 1_655 . . . no
S12 K1 O312 C313 -102.4(4) 1_655 . . . no
O36 K1 O312 C311 15.8(5) . . . . no
O33 K1 O312 C311 -66.5(6) . . . . no
O318 K1 O312 C311 -144.5(4) . . . . no
F23 K1 O312 C311 -70.6(4) . . . . no
O39 K1 O312 C311 13.9(4) . . . . no
O315 K1 O312 C311 -144.2(5) . . . . no
S11 K1 O312 C311 116.0(4) 1_655 . . . no
S12 K1 O312 C311 125.7(4) 1_655 . . . no
C311 O312 C313 C314 179.2(6) . . . . no
K1 O312 C313 C314 47.0(6) . . . . no
O312 C313 C314 O315 -73.2(7) . . . . no
C313 C314 O315 C316 178.5(6) . . . . no
C313 C314 O315 K1 59.3(6) . . . . no
O36 K1 O315 C316 125.2(5) . . . . no
O33 K1 O315 C316 57.3(4) . . . . no
O318 K1 O315 C316 32.0(4) . . . . no
F23 K1 O315 C316 130.8(4) . . . . no
O39 K1 O315 C316 -168.4(4) . . . . no
O312 K1 O315 C316 -147.7(4) . . . . no
S11 K1 O315 C316 -74.6(4) 1_655 . . . no
S12 K1 O315 C316 -23.9(4) 1_655 . . . no
O36 K1 O315 C314 -111.5(5) . . . . no
O33 K1 O315 C314 -179.5(4) . . . . no
O318 K1 O315 C314 155.2(4) . . . . no
F23 K1 O315 C314 -106.0(4) . . . . no
O39 K1 O315 C314 -45.1(4) . . . . no
O312 K1 O315 C314 -24.4(4) . . . . no
S11 K1 O315 C314 48.7(4) 1_655 . . . no
S12 K1 O315 C314 99.4(4) 1_655 . . . no
C314 O315 C316 C317 175.0(6) . . . . no
K1 O315 C316 C317 -64.0(6) . . . . no
O315 C316 C317 O318 66.9(8) . . . . no
C32 C31 O318 C317 -173.3(6) . . . . no
C32 C31 O318 K1 44.6(7) . . . . no
C316 C317 O318 C31 -173.7(6) . . . . no
C316 C317 O318 K1 -32.8(8) . . . . no
O36 K1 O318 C31 -18.8(5) . . . . no
O33 K1 O318 C31 -12.3(4) . . . . no
F23 K1 O318 C31 75.1(5) . . . . no
O39 K1 O318 C31 65.4(6) . . . . no
O312 K1 O318 C31 141.2(4) . . . . no
O315 K1 O318 C31 140.9(5) . . . . no
S11 K1 O318 C31 -137.0(4) 1_655 . . . no
S12 K1 O318 C31 -94.1(4) 1_655 . . . no
O36 K1 O318 C317 -158.9(5) . . . . no
O33 K1 O318 C317 -152.4(5) . . . . no
F23 K1 O318 C317 -65.0(5) . . . . no
O39 K1 O318 C317 -74.7(6) . . . . no
O312 K1 O318 C317 1.1(5) . . . . no
O315 K1 O318 C317 0.8(4) . . . . no
S11 K1 O318 C317 82.9(5) 1_655 . . . no
S12 K1 O318 C317 125.8(5) 1_655 . . . no
