#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/84/2018490.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_2018490
loop_
_publ_author_name
'Haghjoo, Farhad'
'Barnes, Nicholas A.'
'Pritchard, Robin'
'Godfrey, Stephen M.'
'Ratcliffe, Shane'
_publ_section_title
;
 Hydrogen bis[tris(4-fluorophenyl)phosphane oxide] triiodide
;
_journal_coeditor_code           EG3082
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o216
_journal_page_last               o219
_journal_paper_doi               10.1107/S0108270112020112
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C36 H25 F6 O2 P2 + , I3 -'
_chemical_formula_moiety         'C36 H25 F6 O2 P2 +, I3 -'
_chemical_formula_sum            'C36 H25 F6 I3 O2 P2'
_chemical_formula_weight         1046
_chemical_name_systematic
;
μ-hydrogen-bis[tris(4-fluorophenyl)phosphane oxide] triiodide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.818(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2153(4)
_cell_length_b                   15.9752(6)
_cell_length_c                   18.5695(6)
_cell_measurement_reflns_used    3916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3710.8(2)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14255
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            purple--brown
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.601
_refine_ls_abs_structure_details 'Flack (1983), with 1024 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0392P)²+81.0459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4363
_reflns_number_total             5376
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2018490
_cod_database_fobs_code          2018490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
C C1 0.3142(11) 0.7551(8) 0.8804(7) 0.030(3) Uani d . 1
C C2 0.3588(10) 0.8204(9) 0.9302(7) 0.025(3) Uani d . 1
H H2 0.4209 0.8489 0.9282 0.031 Uiso calc R 1
C C3 0.3084(11) 0.8424(8) 0.9836(7) 0.032(3) Uani d . 1
H H3 0.3361 0.8864 1.0189 0.039 Uiso calc R 1
C C4 0.2187(13) 0.7995(9) 0.9838(8) 0.027(3) Uani d . 1
C C5 0.1753(10) 0.7338(8) 0.9348(7) 0.027(3) Uani d . 1
H H5 0.1137 0.7047 0.937 0.032 Uiso calc R 1
C C6 0.2252(11) 0.7126(9) 0.8827(8) 0.031(3) Uani d . 1
H H6 0.1978 0.668 0.848 0.038 Uiso calc R 1
C C7 0.4100(10) 0.6170(8) 0.8284(8) 0.028(3) Uani d . 1
C C8 0.4407(11) 0.5863(8) 0.9016(7) 0.032(3) Uani d . 1
H H8 0.4397 0.6225 0.942 0.039 Uiso calc R 1
C C9 0.4732(11) 0.5034(9) 0.9179(7) 0.034(3) Uani d . 1
H H9 0.4959 0.4825 0.9686 0.041 Uiso calc R 1
C C10 0.4707(11) 0.4537(9) 0.8576(8) 0.034(3) Uani d . 1
C C11 0.4369(11) 0.4790(8) 0.7835(7) 0.031(3) Uani d . 1
H H11 0.4333 0.4407 0.7436 0.037 Uiso calc R 1
C C12 0.4079(10) 0.5624(8) 0.7679(7) 0.031(3) Uani d . 1
H H12 0.3869 0.5825 0.7171 0.037 Uiso calc R 1
C C13 0.3018(10) 0.7437(9) 0.7165(7) 0.028(3) Uani d . 1
C C14 0.3257(11) 0.8104(8) 0.6791(7) 0.032(3) Uani d . 1
H H14 0.3836 0.8462 0.7046 0.039 Uiso calc R 1
C C15 0.2660(12) 0.8264(10) 0.6039(8) 0.039(3) Uani d . 1
H H15 0.2829 0.8723 0.5774 0.046 Uiso calc R 1
C C16 0.1829(12) 0.7751(10) 0.5689(7) 0.036(3) Uani d . 1
C C17 0.1550(11) 0.7058(10) 0.6046(8) 0.040(4) Uani d . 1
H H17 0.0975 0.67 0.5784 0.048 Uiso calc R 1
C C18 0.2146(11) 0.6920(9) 0.6796(7) 0.032(3) Uani d . 1
H H18 0.1964 0.647 0.7065 0.038 Uiso calc R 1
C C19 0.7064(11) 0.6438(9) 0.7811(7) 0.033(3) Uani d . 1
C C20 0.6955(10) 0.5990(8) 0.7131(8) 0.029(3) Uani d . 1
H H20 0.6979 0.6289 0.6695 0.035 Uiso calc R 1
C C21 0.6815(10) 0.5141(9) 0.7085(7) 0.029(3) Uani d . 1
H H21 0.6698 0.4856 0.6616 0.035 Uiso calc R 1
C C22 0.6848(11) 0.4710(8) 0.7731(8) 0.034(3) Uani d . 1
C C23 0.6986(10) 0.5093(8) 0.8425(7) 0.026(3) Uani d . 1
H H23 0.7016 0.4775 0.8863 0.032 Uiso calc R 1
C C24 0.7078(10) 0.5954(8) 0.8456(7) 0.030(3) Uani d . 1
H H24 0.7153 0.6232 0.8923 0.036 Uiso calc R 1
C C25 0.7782(11) 0.7850(9) 0.7181(8) 0.027(3) Uani d . 1
C C26 0.7317(11) 0.8453(8) 0.6630(6) 0.029(3) Uani d . 1
H H26 0.664 0.8686 0.659 0.035 Uiso calc R 1
C C27 0.7857(12) 0.8707(9) 0.6141(7) 0.034(3) Uani d . 1
H H27 0.7563 0.9121 0.5765 0.041 Uiso calc R 1
C C28 0.8820(12) 0.8348(10) 0.6211(8) 0.038(3) Uani d . 1
C C29 0.9322(11) 0.7784(8) 0.6766(7) 0.028(3) Uani d . 1
H H29 1.0021 0.7586 0.6819 0.034 Uiso calc R 1
C C30 0.8775(11) 0.7511(9) 0.7247(8) 0.034(3) Uani d . 1
H H30 0.9078 0.7095 0.7619 0.041 Uiso calc R 1
C C31 0.7746(10) 0.7894(8) 0.8764(7) 0.026(3) Uani d . 1
C C32 0.7293(11) 0.8604(9) 0.9013(8) 0.034(3) Uani d . 1
H H32 0.667 0.8862 0.8679 0.041 Uiso calc R 1
C C33 0.7752(12) 0.8914(10) 0.9732(8) 0.038(3) Uani d . 1
H H33 0.7455 0.9384 0.9905 0.046 Uiso calc R 1
C C34 0.8651(11) 0.8527(9) 1.0196(8) 0.038(3) Uani d . 1
C C35 0.9097(11) 0.7790(9) 0.9989(8) 0.037(3) Uani d . 1
H H35 0.969 0.7512 1.0336 0.045 Uiso calc R 1
C C36 0.8633(10) 0.7510(9) 0.9276(7) 0.031(3) Uani d . 1
H H36 0.8924 0.703 0.9115 0.038 Uiso calc R 1
F F1 0.1701(6) 0.8209(5) 1.0367(5) 0.0405(19) Uani d . 1
F F2 0.5024(7) 0.3720(5) 0.8725(4) 0.044(2) Uani d . 1
F F3 0.1250(7) 0.7886(6) 0.4947(5) 0.053(2) Uani d . 1
F F4 0.6695(7) 0.3867(5) 0.7683(5) 0.045(2) Uani d . 1
F F5 0.9367(7) 0.8619(6) 0.5733(5) 0.047(2) Uani d . 1
F F6 0.9122(8) 0.8825(6) 1.0919(5) 0.059(3) Uani d . 1
O O1 0.4837(7) 0.7793(5) 0.8323(5) 0.029(2) Uani d . 1
O O2 0.5949(7) 0.7899(6) 0.7509(5) 0.032(2) Uani d . 1
P P1 0.3826(3) 0.7261(2) 0.81384(19) 0.0272(7) Uani d . 1
P P2 0.7075(3) 0.7527(2) 0.7815(2) 0.0288(8) Uani d . 1
I I1 -0.00204(10) 0.53170(5) 0.84472(7) 0.02541(19) Uani d . 1
I I2 0.00364(5) 0.53424(6) 1.00457(4) 0.0319(3) Uani d PU 0.979(4)
I I3 -0.00631(6) 0.52672(7) 0.68753(4) 0.0317(3) Uani d PU 0.970(4)
I I2B -0.013(5) 0.531(3) 0.527(3) 0.028(2) Uani d PU 0.021(4)
I I3B 0.009(4) 0.522(3) 1.167(3) 0.028(2) Uani d PU 0.030(4)
H H12P 0.5381 0.7843 0.7915 0.10(7) Uiso 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 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.474 1.812 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 '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_publ_flag
C6 C1 C2 122.3(14) ?
C6 C1 P1 121.1(10) ?
C2 C1 P1 116.6(11) ?
C1 C2 C3 117.5(13) ?
C1 C2 H2 121.3 ?
C3 C2 H2 121.3 ?
C4 C3 C2 118.9(13) ?
C4 C3 H3 120.5 ?
C2 C3 H3 120.5 ?
C3 C4 F1 118.7(12) ?
C3 C4 C5 123.4(13) ?
F1 C4 C5 117.8(13) ?
C6 C5 C4 117.2(12) ?
C6 C5 H5 121.4 ?
C4 C5 H5 121.4 ?
C1 C6 C5 120.6(13) ?
C1 C6 H6 119.7 ?
C5 C6 H6 119.7 ?
C8 C7 C12 119.2(12) ?
C8 C7 P1 118.6(10) ?
C12 C7 P1 122.1(10) ?
C7 C8 C9 121.6(12) ?
C7 C8 H8 119.2 ?
C9 C8 H8 119.2 ?
C10 C9 C8 116.7(12) ?
C10 C9 H9 121.6 ?
C8 C9 H9 121.6 ?
C11 C10 C9 124.7(13) ?
C11 C10 F2 117.8(12) ?
C9 C10 F2 117.6(12) ?
C10 C11 C12 118.2(12) ?
C10 C11 H11 120.9 ?
C12 C11 H11 120.9 ?
C11 C12 C7 119.5(12) ?
C11 C12 H12 120.3 ?
C7 C12 H12 120.3 ?
C14 C13 C18 119.9(12) ?
C14 C13 P1 118.3(10) ?
C18 C13 P1 121.8(10) ?
C13 C14 C15 120.4(13) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C16 C15 C14 118.7(14) ?
C16 C15 H15 120.6 ?
C14 C15 H15 120.6 ?
C15 C16 F3 119.5(14) ?
C15 C16 C17 123.2(13) ?
F3 C16 C17 117.2(13) ?
C18 C17 C16 116.9(13) ?
C18 C17 H17 121.5 ?
C16 C17 H17 121.5 ?
C17 C18 C13 120.8(13) ?
C17 C18 H18 119.6 ?
C13 C18 H18 119.6 ?
C20 C19 C24 116.5(12) ?
C20 C19 P2 120.5(10) ?
C24 C19 P2 122.8(10) ?
C21 C20 C19 122.0(12) ?
C21 C20 H20 119 ?
C19 C20 H20 119 ?
C20 C21 C22 118.5(13) ?
C20 C21 H21 120.7 ?
C22 C21 H21 120.7 ?
F4 C22 C21 118.5(13) ?
F4 C22 C23 118.1(12) ?
C21 C22 C23 123.3(13) ?
C24 C23 C22 117.6(11) ?
C24 C23 H23 121.2 ?
C22 C23 H23 121.2 ?
C23 C24 C19 122.0(12) ?
C23 C24 H24 119 ?
C19 C24 H24 119 ?
C30 C25 C26 120.9(13) ?
C30 C25 P2 120.4(11) ?
C26 C25 P2 118.7(10) ?
C27 C26 C25 119.0(13) ?
C27 C26 H26 120.5 ?
C25 C26 H26 120.5 ?
C28 C27 C26 118.5(13) ?
C28 C27 H27 120.7 ?
C26 C27 H27 120.7 ?
C27 C28 C29 124.1(13) ?
C27 C28 F5 118.2(13) ?
C29 C28 F5 117.5(12) ?
C28 C29 C30 117.6(13) ?
C28 C29 H29 121.2 ?
C30 C29 H29 121.2 ?
C25 C30 C29 119.6(13) ?
C25 C30 H30 120.2 ?
C29 C30 H30 120.2 ?
C36 C31 C32 118.6(12) ?
C36 C31 P2 124.5(10) ?
C32 C31 P2 116.8(9) ?
C33 C32 C31 120.2(13) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C32 C33 C34 118.1(14) ?
C32 C33 H33 120.9 ?
C34 C33 H33 120.9 ?
C33 C34 F6 119.1(13) ?
C33 C34 C35 123.7(13) ?
F6 C34 C35 117.1(13) ?
C36 C35 C34 116.4(13) ?
C36 C35 H35 121.8 ?
C34 C35 H35 121.8 ?
C35 C36 C31 122.9(13) ?
C35 C36 H36 118.6 ?
C31 C36 H36 118.6 ?
P1 O1 H12P 123.6 ?
P2 O2 H12P 117.2 ?
O1 P1 C7 112.9(6) y
O1 P1 C13 109.4(6) y
C7 P1 C13 109.3(6) ?
O1 P1 C1 107.4(6) y
C7 P1 C1 105.5(6) ?
C13 P1 C1 112.4(6) ?
O2 P2 C19 112.4(6) y
O2 P2 C31 110.5(5) y
C19 P2 C31 109.4(6) ?
O2 P2 C25 107.0(6) y
C19 P2 C25 106.8(7) ?
C31 P2 C25 110.6(6) ?
I3 I1 I2 179.15(5) ?
I1 I3 I2B 177.0(8) ?
I1 I2 I3B 175.5(8) ?
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
C1 C6 . 1.370(19) ?
C1 C2 . 1.392(18) ?
C1 P1 . 1.811(15) y
C2 C3 . 1.405(18) ?
C2 H2 . 0.95 ?
C3 C4 . 1.37(2) ?
C3 H3 . 0.95 ?
C4 F1 . 1.379(16) ?
C4 C5 . 1.387(19) ?
C5 C6 . 1.378(18) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.378(18) ?
C7 C12 . 1.416(18) ?
C7 P1 . 1.783(13) y
C8 C9 . 1.395(19) ?
C8 H8 . 0.95 ?
C9 C10 . 1.37(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.364(18) ?
C10 F2 . 1.370(15) ?
C11 C12 . 1.390(19) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.366(18) ?
C13 C18 . 1.403(18) ?
C13 P1 . 1.799(12) y
C14 C15 . 1.388(19) ?
C14 H14 . 0.95 ?
C15 C16 . 1.36(2) ?
C15 H15 . 0.95 ?
C16 F3 . 1.361(15) ?
C16 C17 . 1.40(2) ?
C17 C18 . 1.378(18) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.416(18) ?
C19 C24 . 1.420(18) ?
C19 P2 . 1.740(15) y
C20 C21 . 1.368(18) ?
C20 H20 . 0.95 ?
C21 C22 . 1.371(18) ?
C21 H21 . 0.95 ?
C22 F4 . 1.360(15) ?
C22 C23 . 1.384(18) ?
C23 C24 . 1.380(18) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C30 . 1.388(19) ?
C25 C26 . 1.396(19) ?
C25 P2 . 1.799(14) y
C26 C27 . 1.383(19) ?
C26 H26 . 0.95 ?
C27 C28 . 1.36(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.368(19) ?
C28 F5 . 1.382(16) ?
C29 C30 . 1.389(18) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 C36 . 1.391(18) ?
C31 C32 . 1.427(18) ?
C31 P2 . 1.797(14) y
C32 C33 . 1.37(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.37(2) ?
C33 H33 . 0.95 ?
C34 F6 . 1.371(16) ?
C34 C35 . 1.42(2) ?
C35 C36 . 1.343(19) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
O1 P1 . 1.526(10) y
O1 H12P . 1.203 ?
O2 P2 . 1.530(10) y
O2 H12P . 1.228 ?
I1 I3 . 2.9023(15) y
I1 I2 . 2.9452(14) y
I2 I3B . 2.99(5) ?
I2 I3 2_565 3.5774(11) y
I3 I2B . 2.95(6) ?
I3 I2 2_564 3.5774(11) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H12P O2 1.203 1.228 2.431(13) 179.0
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_publ_flag
C6 C1 C2 C3 -1(2) ?
P1 C1 C2 C3 -178.4(10) ?
C1 C2 C3 C4 -0.3(19) ?
C2 C3 C4 F1 179.4(12) ?
C2 C3 C4 C5 1(2) ?
C3 C4 C5 C6 -1(2) ?
F1 C4 C5 C6 -179.4(12) ?
C2 C1 C6 C5 1(2) ?
P1 C1 C6 C5 178.4(10) ?
C4 C5 C6 C1 0(2) ?
C12 C7 C8 C9 2(2) ?
P1 C7 C8 C9 -173.8(11) ?
C7 C8 C9 C10 -1(2) ?
C8 C9 C10 C11 -1(2) ?
C8 C9 C10 F2 180.0(12) ?
C9 C10 C11 C12 4(2) ?
F2 C10 C11 C12 -177.9(12) ?
C10 C11 C12 C7 -3(2) ?
C8 C7 C12 C11 0(2) ?
P1 C7 C12 C11 175.7(10) ?
C18 C13 C14 C15 -2(2) ?
P1 C13 C14 C15 179.8(11) ?
C13 C14 C15 C16 1(2) ?
C14 C15 C16 F3 -178.5(12) ?
C14 C15 C16 C17 -1(2) ?
C15 C16 C17 C18 2(2) ?
F3 C16 C17 C18 179.4(12) ?
C16 C17 C18 C13 -3(2) ?
C14 C13 C18 C17 3(2) ?
P1 C13 C18 C17 -178.9(11) ?
C24 C19 C20 C21 3.2(19) ?
P2 C19 C20 C21 -172.0(11) ?
C19 C20 C21 C22 -4(2) ?
C20 C21 C22 F4 179.1(12) ?
C20 C21 C22 C23 2(2) ?
F4 C22 C23 C24 -176.3(11) ?
C21 C22 C23 C24 1(2) ?
C22 C23 C24 C19 -1.7(19) ?
C20 C19 C24 C23 -0.2(19) ?
P2 C19 C24 C23 174.9(10) ?
C30 C25 C26 C27 1(2) ?
P2 C25 C26 C27 179.8(10) ?
C25 C26 C27 C28 1(2) ?
C26 C27 C28 C29 -4(2) ?
C26 C27 C28 F5 -178.5(11) ?
C27 C28 C29 C30 5(2) ?
F5 C28 C29 C30 180.0(12) ?
C26 C25 C30 C29 1(2) ?
P2 C25 C30 C29 -178.3(10) ?
C28 C29 C30 C25 -4(2) ?
C36 C31 C32 C33 2(2) ?
P2 C31 C32 C33 179.3(11) ?
C31 C32 C33 C34 0(2) ?
C32 C33 C34 F6 -179.8(13) ?
C32 C33 C34 C35 -4(2) ?
C33 C34 C35 C36 5(2) ?
F6 C34 C35 C36 -179.4(12) ?
C34 C35 C36 C31 -2(2) ?
C32 C31 C36 C35 -2(2) ?
P2 C31 C36 C35 -178.2(11) ?
C8 C7 P1 O1 78.0(12) y
C12 C7 P1 O1 -97.7(12) ?
C8 C7 P1 C13 -160.0(11) ?
C12 C7 P1 C13 24.2(13) ?
C8 C7 P1 C1 -39.0(12) ?
C12 C7 P1 C1 145.3(11) ?
C14 C13 P1 O1 -13.7(13) y
C18 C13 P1 O1 167.8(11) ?
C14 C13 P1 C7 -137.8(11) ?
C18 C13 P1 C7 43.7(14) ?
C14 C13 P1 C1 105.4(12) ?
C18 C13 P1 C1 -73.1(13) ?
C6 C1 P1 O1 -173.9(10) ?
C2 C1 P1 O1 3.9(11) y
C6 C1 P1 C7 -53.2(12) ?
C2 C1 P1 C7 124.6(10) ?
C6 C1 P1 C13 65.8(13) ?
C2 C1 P1 C13 -116.4(10) ?
C20 C19 P2 O2 80.2(12) y
C24 C19 P2 O2 -94.8(12) ?
C20 C19 P2 C31 -156.7(10) ?
C24 C19 P2 C31 28.4(13) ?
C20 C19 P2 C25 -37.0(13) ?
C24 C19 P2 C25 148.1(11) ?
C36 C31 P2 O2 161.1(11) ?
C32 C31 P2 O2 -15.5(12) y
C36 C31 P2 C19 36.9(13) ?
C32 C31 P2 C19 -139.8(10) ?
C36 C31 P2 C25 -80.5(13) ?
C32 C31 P2 C25 102.9(11) ?
C30 C25 P2 O2 -170.6(11) ?
C26 C25 P2 O2 10.1(13) y
C30 C25 P2 C19 -50.0(13) ?
C26 C25 P2 C19 130.7(11) ?
C30 C25 P2 C31 68.9(13) ?
C26 C25 P2 C31 -110.4(11) ?
