#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/80/2218059.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_2218059
loop_
_publ_author_name
'Akkurt, Mehmet'
'Karami, Kazem'
'Yalçın, Şerife Pınar'
'Büyükgüngör, Orhan'
_publ_section_title
Di-μ-iodido-bis{[(4-fluorobenzoylmethylene)triphenyl-λ⁵-phosphorane]iodidomercury(II)}
_journal_coeditor_code           BT2690
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m612
_journal_page_last               m613
_journal_paper_doi               10.1107/S1600536808008611
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg2 I4 (C26 H20 F O P)2]'
_chemical_formula_moiety         'C52 H40 F2 Hg2 I4 O2 P2'
_chemical_formula_sum            'C52 H40 F2 Hg2 I4 O2 P2'
_chemical_formula_weight         1705.56
_chemical_name_systematic
;
Di-μ-iodido-
bis{[(4-fluorobenzoylmethylene)triphenyl-λ⁵-phosphorane]iodidomercury(II)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.513(13)
_cell_angle_beta                 111.293(12)
_cell_angle_gamma                113.117(12)
_cell_formula_units_Z            1
_cell_length_a                   10.0346(16)
_cell_length_b                   11.8594(19)
_cell_length_c                   13.235(2)
_cell_measurement_reflns_used    47681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.70
_cell_volume                     1317.3(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97  (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1559
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16225
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.269
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.7953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                4486
_reflns_number_total             5553
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2690.cif
_cod_data_source_block           I
_cod_original_cell_volume        1317.4(4)
_cod_database_code               2218059
_cod_database_fobs_code          2218059
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Hg Hg1 0.53557(3) 0.65438(3) 0.42856(2) 0.05810(10) Uani . . 1.000
I I1 0.29177(6) 0.52860(4) 0.49338(4) 0.0650(2) Uani . . 1.000
I I2 0.76379(6) 0.86528(5) 0.57953(4) 0.0727(2) Uani . . 1.000
P P1 0.58806(17) 0.74049(12) 0.20232(11) 0.0389(4) Uani . . 1.000
F F1 -0.1102(8) 0.0461(5) 0.0631(6) 0.133(3) Uani . . 1.000
O O1 0.2430(5) 0.6313(4) 0.1541(4) 0.0613(16) Uani . . 1.000
C C1 0.7783(7) 0.7396(5) 0.2330(5) 0.0445(17) Uani . . 1.000
C C2 0.8580(8) 0.7185(7) 0.3349(5) 0.062(2) Uani . . 1.000
C C3 0.9949(9) 0.7038(8) 0.3566(6) 0.069(3) Uani . . 1.000
C C4 1.0532(9) 0.7126(8) 0.2760(7) 0.074(3) Uani . . 1.000
C C5 0.9746(10) 0.7344(9) 0.1756(7) 0.080(3) Uani . . 1.000
C C6 0.8373(9) 0.7470(7) 0.1524(7) 0.065(3) Uani . . 1.000
C C7 0.6204(7) 0.8894(5) 0.2717(5) 0.0442(17) Uani . . 1.000
C C8 0.7676(8) 0.9929(6) 0.3076(6) 0.061(2) Uani . . 1.000
C C9 0.7889(11) 1.1059(6) 0.3622(7) 0.076(3) Uani . . 1.000
C C10 0.6674(12) 1.1146(7) 0.3787(6) 0.078(3) Uani . . 1.000
C C11 0.5234(11) 1.0153(7) 0.3426(7) 0.072(3) Uani . . 1.000
C C12 0.4974(9) 0.9025(6) 0.2876(6) 0.061(2) Uani . . 1.000
C C13 0.4969(7) 0.7270(5) 0.0543(5) 0.0423(17) Uani . . 1.000
C C14 0.5281(8) 0.8339(6) 0.0109(5) 0.0548(19) Uani . . 1.000
C C15 0.4683(10) 0.8238(7) -0.1016(6) 0.068(3) Uani . . 1.000
C C16 0.3754(10) 0.7082(7) -0.1731(6) 0.069(2) Uani . . 1.000
C C17 0.3410(9) 0.6005(6) -0.1319(5) 0.061(2) Uani . . 1.000
C C18 0.4023(8) 0.6097(5) -0.0176(5) 0.0527(19) Uani . . 1.000
C C19 0.4769(6) 0.6070(5) 0.2440(4) 0.0401(17) Uani . . 1.000
C C20 0.3012(7) 0.5596(6) 0.1835(5) 0.0463(17) Uani . . 1.000
C C21 0.1984(7) 0.4217(6) 0.1586(5) 0.0539(19) Uani . . 1.000
C C22 0.0358(9) 0.3826(8) 0.1146(8) 0.078(3) Uani . . 1.000
C C23 -0.0692(11) 0.2564(10) 0.0825(10) 0.107(4) Uani . . 1.000
C C24 -0.0083(12) 0.1715(8) 0.0951(8) 0.088(3) Uani . . 1.000
C C25 0.1511(11) 0.2031(7) 0.1366(7) 0.081(3) Uani . . 1.000
C C26 0.2542(8) 0.3310(6) 0.1691(6) 0.063(2) Uani . . 1.000
H H2 0.81880 0.71420 0.38910 0.0740 Uiso calc R 1.000
H H3 1.04710 0.68820 0.42450 0.0830 Uiso calc R 1.000
H H4 1.14600 0.70380 0.28970 0.0890 Uiso calc R 1.000
H H5 1.01540 0.74060 0.12210 0.0960 Uiso calc R 1.000
H H6 0.78430 0.76050 0.08360 0.0780 Uiso calc R 1.000
H H8 0.85050 0.98690 0.29550 0.0730 Uiso calc R 1.000
H H9 0.88720 1.17580 0.38750 0.0900 Uiso calc R 1.000
H H10 0.68370 1.19050 0.41570 0.0940 Uiso calc R 1.000
H H11 0.44150 1.02310 0.35490 0.0860 Uiso calc R 1.000
H H12 0.39720 0.83480 0.26100 0.0730 Uiso calc R 1.000
H H14 0.59000 0.91280 0.05830 0.0650 Uiso calc R 1.000
H H15 0.49070 0.89610 -0.13000 0.0820 Uiso calc R 1.000
H H16 0.33570 0.70260 -0.24940 0.0820 Uiso calc R 1.000
H H17 0.27730 0.52210 -0.18020 0.0730 Uiso calc R 1.000
H H18 0.38010 0.53740 0.01070 0.0630 Uiso calc R 1.000
H H19 0.50550 0.53940 0.23070 0.0480 Uiso calc R 1.000
H H22 -0.00370 0.44230 0.10640 0.0940 Uiso calc R 1.000
H H23 -0.17860 0.23040 0.05300 0.1290 Uiso calc R 1.000
H H25 0.18880 0.14240 0.14280 0.0970 Uiso calc R 1.000
H H26 0.36340 0.35610 0.19860 0.0750 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -24 29 0.0738
0 1 -1 0.0176
28 9 -28 0.1196
-12 20 5 0.2259
5 -1 -10 0.1716
-20 -13 23 0.0888
-17 1 -27 0.1019
28 29 19 0.1536
1 6 11 0.1973
8 -28 23 0.0670
5 -11 27 0.0828
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
I1 Hg1 I2 . . 111.82(2) yes
I1 Hg1 C19 . . 116.49(16) yes
I1 Hg1 I1 . 2_666 94.17(2) yes
I2 Hg1 C19 . . 127.98(15) yes
I1 Hg1 I2 2_666 . 97.77(2) yes
I1 Hg1 C19 2_666 . 96.90(16) yes
Hg1 I1 Hg1 . 2_666 85.84(2) yes
C1 P1 C7 . . 109.1(3) .
C1 P1 C13 . . 106.6(3) .
C1 P1 C19 . . 106.1(3) .
C7 P1 C13 . . 108.4(3) .
C7 P1 C19 . . 114.7(3) .
C13 P1 C19 . . 111.6(3) .
P1 C1 C2 . . 119.1(6) .
P1 C1 C6 . . 120.8(6) .
C2 C1 C6 . . 119.7(8) no
C1 C2 C3 . . 120.7(7) no
C2 C3 C4 . . 119.0(7) no
C3 C4 C5 . . 120.1(10) no
C4 C5 C6 . . 121.4(9) no
C1 C6 C5 . . 119.1(8) no
P1 C7 C8 . . 120.4(6) .
P1 C7 C12 . . 120.4(5) .
C8 C7 C12 . . 119.2(6) no
C7 C8 C9 . . 118.8(8) no
C8 C9 C10 . . 120.4(8) no
C9 C10 C11 . . 121.3(8) no
C10 C11 C12 . . 120.1(11) no
C7 C12 C11 . . 120.2(8) no
P1 C13 C14 . . 120.0(5) .
P1 C13 C18 . . 120.6(4) .
C14 C13 C18 . . 119.3(6) no
C13 C14 C15 . . 120.2(6) no
C14 C15 C16 . . 120.8(7) no
C15 C16 C17 . . 120.1(7) no
C16 C17 C18 . . 119.6(6) no
C13 C18 C17 . . 120.0(5) no
Hg1 C19 P1 . . 110.7(3) .
Hg1 C19 C20 . . 106.7(4) .
P1 C19 C20 . . 113.5(4) .
O1 C20 C19 . . 120.8(6) .
O1 C20 C21 . . 120.6(7) .
C19 C20 C21 . . 118.6(6) no
C20 C21 C22 . . 117.0(7) no
C20 C21 C26 . . 124.6(7) no
C22 C21 C26 . . 118.3(7) no
C21 C22 C23 . . 121.2(9) no
C22 C23 C24 . . 118.2(11) no
F1 C24 C23 . . 119.1(11) .
F1 C24 C25 . . 116.9(9) .
C23 C24 C25 . . 124.0(9) no
C24 C25 C26 . . 116.6(9) no
C21 C26 C25 . . 121.8(8) no
C1 C2 H2 . . 120.00 no
C3 C2 H2 . . 120.00 no
C2 C3 H3 . . 121.00 no
C4 C3 H3 . . 120.00 no
C3 C4 H4 . . 120.00 no
C5 C4 H4 . . 120.00 no
C4 C5 H5 . . 119.00 no
C6 C5 H5 . . 119.00 no
C1 C6 H6 . . 120.00 no
C5 C6 H6 . . 121.00 no
C7 C8 H8 . . 121.00 no
C9 C8 H8 . . 121.00 no
C8 C9 H9 . . 120.00 no
C10 C9 H9 . . 120.00 no
C9 C10 H10 . . 119.00 no
C11 C10 H10 . . 119.00 no
C10 C11 H11 . . 120.00 no
C12 C11 H11 . . 120.00 no
C7 C12 H12 . . 120.00 no
C11 C12 H12 . . 120.00 no
C13 C14 H14 . . 120.00 no
C15 C14 H14 . . 120.00 no
C14 C15 H15 . . 120.00 no
C16 C15 H15 . . 120.00 no
C15 C16 H16 . . 120.00 no
C17 C16 H16 . . 120.00 no
C16 C17 H17 . . 120.00 no
C18 C17 H17 . . 120.00 no
C13 C18 H18 . . 120.00 no
C17 C18 H18 . . 120.00 no
Hg1 C19 H19 . . 109.00 no
P1 C19 H19 . . 109.00 no
C20 C19 H19 . . 109.00 no
C21 C22 H22 . . 119.00 no
C23 C22 H22 . . 119.00 no
C22 C23 H23 . . 121.00 no
C24 C23 H23 . . 121.00 no
C24 C25 H25 . . 122.00 no
C26 C25 H25 . . 122.00 no
C21 C26 H26 . . 119.00 no
C25 C26 H26 . . 119.00 no
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
Hg1 I1 . 2.7780(8) yes
Hg1 I2 . 2.6895(7) yes
Hg1 C19 . 2.281(5) yes
Hg1 I1 2_666 3.2599(8) yes
P1 C1 . 1.806(8) .
P1 C7 . 1.805(6) .
P1 C13 . 1.805(6) .
P1 C19 . 1.787(6) .
F1 C24 . 1.369(11) .
O1 C20 . 1.212(9) .
C1 C2 . 1.387(9) no
C1 C6 . 1.387(12) no
C2 C3 . 1.381(13) no
C3 C4 . 1.381(13) no
C4 C5 . 1.373(12) no
C5 C6 . 1.369(15) no
C7 C8 . 1.389(10) no
C7 C12 . 1.389(13) no
C8 C9 . 1.394(11) no
C9 C10 . 1.355(17) no
C10 C11 . 1.348(14) no
C11 C12 . 1.375(11) no
C13 C14 . 1.385(9) no
C13 C18 . 1.390(8) no
C14 C15 . 1.368(9) no
C15 C16 . 1.373(11) no
C16 C17 . 1.378(10) no
C17 C18 . 1.391(9) no
C19 C20 . 1.491(10) no
C20 C21 . 1.493(9) no
C21 C22 . 1.382(13) no
C21 C26 . 1.385(11) no
C22 C23 . 1.383(15) no
C23 C24 . 1.356(17) no
C24 C25 . 1.369(17) no
C25 C26 . 1.394(11) no
C2 H2 . 0.9300 no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 H6 . 0.9300 no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 no
C18 H18 . 0.9300 no
C19 H19 . 0.9800 no
C22 H22 . 0.9300 no
C23 H23 . 0.9300 no
C25 H25 . 0.9300 no
C26 H26 . 0.9300 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Hg1 C2 3.694(9) . no
Hg1 C12 3.624(7) . no
Hg1 C26 4.216(7) . no
Hg1 H2 2.8900 . no
Hg1 H12 3.4500 . no
Hg1 H26 3.9000 . no
I2 C25 3.739(8) 2_666 no
I2 C7 3.863(6) . no
I1 H2 3.3300 2_666 no
I1 H10 3.3800 2_676 no
I2 H2 3.3600 . no
I2 H8 3.2500 2_776 no
I2 H11 3.1800 2_676 no
F1 C14 3.292(11) 1_445 no
F1 H14 2.7700 1_445 no
O1 C4 3.271(11) 1_455 no
O1 C12 3.124(8) . no
O1 C13 3.135(9) . no
O1 C18 3.270(9) . no
O1 H4 2.5900 1_455 no
O1 H12 2.3200 . no
O1 H22 2.4400 . no
C2 Hg1 3.694(9) . no
C4 O1 3.271(11) 1_655 no
C6 C14 3.558(12) . no
C7 I2 3.863(6) . no
C10 C16 3.517(11) 2_675 no
C12 O1 3.124(8) . no
C12 Hg1 3.624(7) . no
C13 O1 3.135(9) . no
C14 C6 3.558(12) . no
C14 F1 3.292(11) 1_665 no
C16 C10 3.517(11) 2_675 no
C18 C20 3.177(10) . no
C18 O1 3.270(9) . no
C20 C18 3.177(10) . no
C25 I2 3.739(8) 2_666 no
C26 Hg1 4.216(7) . no
C1 H17 2.9300 2_665 no
C1 H8 2.7400 . no
C2 H19 3.0400 . no
C2 H17 2.9300 2_665 no
C3 H17 3.0300 2_665 no
C6 H17 3.0300 2_665 no
C7 H14 2.7700 . no
C8 H14 3.0200 . no
C9 H3 3.0800 2_776 no
C10 H15 3.0600 2_675 no
C10 H16 2.8200 2_675 no
C10 H3 3.0400 2_776 no
C11 H15 3.0200 2_675 no
C13 H6 2.6300 . no
C14 H23 3.0500 2_565 no
C14 H6 2.8900 . no
C15 H23 3.0300 2_565 no
C19 H2 2.9400 . no
C19 H18 2.8500 . no
C19 H26 2.6800 . no
C20 H12 3.0300 . no
C20 H18 2.7100 . no
C23 H5 2.9500 2_665 no
C24 H5 3.0900 2_665 no
C26 H19 2.5600 . no
H2 Hg1 2.8900 . no
H2 I2 3.3600 . no
H2 C19 2.9400 . no
H2 I1 3.3300 2_666 no
H3 C9 3.0800 2_776 no
H3 C10 3.0400 2_776 no
H3 H10 2.5200 2_776 no
H4 O1 2.5900 1_655 no
H4 H12 2.5700 1_655 no
H5 C23 2.9500 2_665 no
H5 C24 3.0900 2_665 no
H6 C13 2.6300 . no
H6 C14 2.8900 . no
H8 C1 2.7400 . no
H8 I2 3.2500 2_776 no
H10 I1 3.3800 2_676 no
H10 H3 2.5200 2_776 no
H10 H16 2.5700 2_675 no
H11 I2 3.1800 2_676 no
H12 Hg1 3.4500 . no
H12 O1 2.3200 . no
H12 C20 3.0300 . no
H12 H4 2.5700 1_455 no
H14 F1 2.7700 1_665 no
H14 C7 2.7700 . no
H14 C8 3.0200 . no
H15 C10 3.0600 2_675 no
H15 C11 3.0200 2_675 no
H16 C10 2.8200 2_675 no
H16 H10 2.5700 2_675 no
H17 C1 2.9300 2_665 no
H17 C2 2.9300 2_665 no
H17 C3 3.0300 2_665 no
H17 C6 3.0300 2_665 no
H18 C19 2.8500 . no
H18 C20 2.7100 . no
H19 C2 3.0400 . no
H19 C26 2.5600 . no
H19 H26 2.0000 . no
H22 O1 2.4400 . no
H23 C14 3.0500 2_565 no
H23 C15 3.0300 2_565 no
H26 Hg1 3.9000 . no
H26 C19 2.6800 . no
H26 H19 2.0000 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O1 1_655 0.93 2.59 3.271(11) 131 yes
C12 H12 O1 . 0.93 2.32 3.124(8) 144 yes
C22 H22 O1 . 0.93 2.44 2.749(10) 100 yes
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_4
_geom_torsion
_geom_torsion_publ_flag
I2 Hg1 I1 Hg1 . . 2_666 -100.09(2) no
C19 Hg1 I1 Hg1 . . 2_666 99.83(17) no
I1 Hg1 I1 Hg1 2_666 . 2_666 0.00(4) no
I1 Hg1 I1 Hg1 2_666 2_666 . 0.00(5) no
I2 Hg1 I1 Hg1 2_666 2_666 . -112.71(2) no
C19 Hg1 I1 Hg1 2_666 2_666 . 117.34(16) no
I2 Hg1 C19 C20 . . . -131.8(3) no
I1 Hg1 C19 C20 2_666 . . 122.7(4) no
I2 Hg1 C19 P1 . . . -7.9(4) no
I1 Hg1 C19 P1 2_666 . . -113.4(3) no
I1 Hg1 C19 P1 . . . 148.4(2) no
I1 Hg1 C19 C20 . . . 24.6(4) no
C19 P1 C1 C2 . . . -45.5(6) no
C7 P1 C1 C6 . . . -108.0(6) no
C7 P1 C1 C2 . . . 78.5(6) no
C13 P1 C1 C2 . . . -164.6(5) no
C1 P1 C7 C12 . . . -162.1(5) no
C13 P1 C1 C6 . . . 8.8(6) no
C19 P1 C1 C6 . . . 127.9(5) no
C7 P1 C19 C20 . . . 84.7(5) no
C13 P1 C19 C20 . . . -39.2(5) no
C7 P1 C13 C14 . . . 29.7(8) no
C19 P1 C13 C14 . . . 157.0(6) no
C1 P1 C13 C18 . . . 88.8(7) no
C13 P1 C7 C12 . . . 82.2(6) no
C19 P1 C7 C12 . . . -43.3(6) no
C1 P1 C19 C20 . . . -154.9(4) no
C1 P1 C13 C14 . . . -87.6(7) no
C7 P1 C13 C18 . . . -154.0(7) no
C19 P1 C13 C18 . . . -26.7(8) no
C1 P1 C7 C8 . . . 19.3(6) no
C13 P1 C19 Hg1 . . . -159.0(3) no
C13 P1 C7 C8 . . . -96.3(6) no
C7 P1 C19 Hg1 . . . -35.2(4) no
C1 P1 C19 Hg1 . . . 85.3(3) no
C19 P1 C7 C8 . . . 138.1(5) no
C2 C1 C6 C5 . . . -0.6(11) no
P1 C1 C6 C5 . . . -174.0(6) no
C6 C1 C2 C3 . . . -0.5(11) no
P1 C1 C2 C3 . . . 173.0(6) no
C1 C2 C3 C4 . . . 1.1(12) no
C2 C3 C4 C5 . . . -0.7(13) no
C3 C4 C5 C6 . . . -0.5(14) no
C4 C5 C6 C1 . . . 1.1(13) no
C8 C7 C12 C11 . . . -2.8(10) no
P1 C7 C8 C9 . . . -179.1(6) no
P1 C7 C12 C11 . . . 178.6(6) no
C12 C7 C8 C9 . . . 2.3(10) no
C7 C8 C9 C10 . . . -0.7(11) no
C8 C9 C10 C11 . . . -0.4(12) no
C9 C10 C11 C12 . . . -0.2(12) no
C10 C11 C12 C7 . . . 1.8(12) no
P1 C13 C14 C15 . . . 175.4(7) no
C18 C13 C14 C15 . . . -1.0(13) no
P1 C13 C18 C17 . . . -175.9(7) no
C14 C13 C18 C17 . . . 0.5(13) no
C13 C14 C15 C16 . . . 0.7(15) no
C14 C15 C16 C17 . . . 0.1(16) no
C15 C16 C17 C18 . . . -0.7(16) no
C16 C17 C18 C13 . . . 0.3(14) no
Hg1 C19 C20 O1 . . . 89.0(6) no
Hg1 C19 C20 C21 . . . -91.8(6) no
P1 C19 C20 O1 . . . -33.2(8) no
P1 C19 C20 C21 . . . 146.1(5) no
O1 C20 C21 C22 . . . -8.3(10) no
O1 C20 C21 C26 . . . 166.9(7) no
C19 C20 C21 C22 . . . 172.4(7) no
C19 C20 C21 C26 . . . -12.4(10) no
C20 C21 C22 C23 . . . 176.0(9) no
C26 C21 C22 C23 . . . 0.5(13) no
C20 C21 C26 C25 . . . -175.1(7) no
C22 C21 C26 C25 . . . 0.0(11) no
C21 C22 C23 C24 . . . -0.2(16) no
C22 C23 C24 F1 . . . -179.5(9) no
C22 C23 C24 C25 . . . -0.8(17) no
F1 C24 C25 C26 . . . -180.0(8) no
C23 C24 C25 C26 . . . 1.3(15) no
C24 C25 C26 C21 . . . -0.9(12) no
