#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704992.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_7704992 loop_ _publ_author_name 'Samie, Ali' 'Salimi, Alireza' 'Garrison, Jered C.' _publ_section_title ; Coordination Chemistry of Mercury (II) Halide complexes: A Combined Experimental, Theoretical and (ICSD & CSD) Database study on the Relationship between Inorganic and Organic Units ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT01541E _journal_year 2020 _chemical_formula_moiety 'C30 H20 Hg I2 N4 O4' _chemical_formula_sum 'C30 H20 Hg I2 N4 O4' _chemical_formula_weight 954.89 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-07-13 deposited with the CCDC. 2020-07-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.81(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 36.26(3) _cell_length_b 5.382(3) _cell_length_c 15.592(11) _cell_measurement_reflns_used 3383 _cell_measurement_temperature 143(2) _cell_measurement_theta_max 33.7 _cell_measurement_theta_min 2.4 _cell_volume 2967(4) _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)' _computing_data_collection 'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 143(2) _diffrn_detector_area_resol_mean 13.6612 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Rigaku Mercury375R (2x2 bin mode)' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.3212 _diffrn_reflns_av_unetI/netI 0.1941 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 15465 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.999 _diffrn_reflns_theta_min 2.672 _exptl_absorpt_coefficient_mu 7.310 _exptl_absorpt_correction_T_max 0.2363 _exptl_absorpt_correction_T_min 0.1285 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.138 _exptl_crystal_description prism _exptl_crystal_F_000 1784 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad 0.2000 _refine_diff_density_max 3.232 _refine_diff_density_min -1.754 _refine_diff_density_rms 0.221 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 186 _refine_ls_number_reflns 3555 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.1033 _refine_ls_R_factor_gt 0.0812 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0023P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1882 _refine_ls_wR_factor_ref 0.2040 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2599 _reflns_number_total 3555 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx9 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7704992 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.323 _shelx_estimated_absorpt_t_max 0.323 _exptl_absorpt_correction_t_ave 0.1645 _shelx_res_file ; TITL AS19-C1 in Ia New: C2/c shelx.res created by SHELXL-2018/3 at 11:53:35 on 05-Jul-2020 CELL 0.71073 36.2600 5.3820 15.5920 90.000 102.810 90.000 ZERR 4.00 0.0300 0.0030 0.0110 0.000 0.030 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H HG I N O UNIT 120 80 4 8 16 16 MERG 2 OMIT -2.00 56.00 OMIT 2 0 0 OMIT 9 1 13 OMIT 12 0 4 OMIT 2 0 2 OMIT 10 0 2 OMIT -4 0 6 OMIT -27 1 11 OMIT -26 0 10 FMAP 2 PLAN 20 SIZE 0.200 0.200 0.200 ACTA BOND $H CONF L.S. 20 TEMP -130.00 WGHT 0.002300 FVAR 0.04142 C1 1 0.826363 0.874051 0.809958 11.00000 0.05126 0.06355 = 0.05998 0.01154 0.01576 0.00910 C2 1 0.798658 0.704886 0.785883 11.00000 0.06872 0.06187 = 0.05839 -0.00013 0.01952 0.00263 AFIX 43 H2 2 0.798807 0.589875 0.739741 11.00000 -1.20000 AFIX 0 C3 1 0.768768 0.706165 0.833272 11.00000 0.06924 0.07076 = 0.08911 0.00019 0.01892 -0.01376 AFIX 43 H3 2 0.748417 0.592047 0.817217 11.00000 -1.20000 AFIX 0 C4 1 0.769133 0.867928 0.900675 11.00000 0.06605 0.08854 = 0.08484 0.03046 0.04148 0.01330 AFIX 43 H4 2 0.748963 0.867729 0.930528 11.00000 -1.20000 AFIX 0 C5 1 0.799501 1.035814 0.926118 11.00000 0.06751 0.06055 = 0.06347 0.01733 0.02256 0.01455 C6 1 0.802686 1.201841 0.998655 11.00000 0.10530 0.08411 = 0.05725 0.00048 0.01923 0.04127 AFIX 43 H6 2 0.784132 1.196459 1.033119 11.00000 -1.20000 AFIX 0 C7 1 0.831486 1.367207 1.019767 11.00000 0.11382 0.08548 = 0.07236 -0.02575 -0.01527 0.02865 AFIX 43 H7 2 0.832565 1.476970 1.067976 11.00000 -1.20000 AFIX 0 C8 1 0.858328 1.377433 0.973561 11.00000 0.09712 0.05844 = 0.10368 -0.01781 -0.00564 -0.00381 AFIX 43 H8 2 0.877759 1.498481 0.988582 11.00000 -1.20000 AFIX 0 C9 1 0.858710 1.216291 0.904116 11.00000 0.06898 0.08705 = 0.07615 0.02364 0.01523 -0.00304 AFIX 43 H9 2 0.878724 1.223275 0.873854 11.00000 -1.20000 AFIX 0 C10 1 0.828922 1.040627 0.878583 11.00000 0.05764 0.05672 = 0.06079 0.01180 0.02176 0.00957 C11 1 0.859333 1.028511 0.705453 11.00000 0.06668 0.07859 = 0.06065 0.01471 0.02571 0.01823 C12 1 0.894221 0.977744 0.670975 11.00000 0.06994 0.05424 = 0.05283 0.00516 0.02315 0.01263 C13 1 0.918568 0.792118 0.704949 11.00000 0.06796 0.05703 = 0.07575 0.01563 0.03418 0.01085 AFIX 43 H13 2 0.913955 0.695244 0.752417 11.00000 -1.20000 AFIX 0 C14 1 0.953493 0.888340 0.605394 11.00000 0.05593 0.06663 = 0.05725 -0.00824 0.02435 -0.00635 AFIX 43 H14 2 0.974208 0.857801 0.578731 11.00000 -1.20000 AFIX 0 C15 1 0.929644 1.078032 0.573372 11.00000 0.07610 0.08284 = 0.06869 0.00853 0.03547 -0.00312 AFIX 43 H15 2 0.934547 1.177149 0.526726 11.00000 -1.20000 AFIX 0 HG1 3 1.000000 0.441508 0.750000 10.50000 0.05698 0.07242 = 0.05708 0.00000 0.02463 0.00000 I1 4 1.034447 0.336285 0.623409 11.00000 0.07085 0.10678 = 0.07043 -0.02119 0.03322 -0.00311 N1 5 0.949614 0.743650 0.671433 11.00000 0.06544 0.06829 = 0.05194 0.00160 0.02531 0.00398 N2 5 0.899304 1.127760 0.606473 11.00000 0.08129 0.06126 = 0.05820 0.01605 0.01905 0.00962 O1 6 0.857524 0.855788 0.768433 11.00000 0.07089 0.06542 = 0.07336 0.01788 0.03397 0.02045 O2 6 0.837047 1.192346 0.683958 11.00000 0.09893 0.09479 = 0.08682 0.03977 0.05306 0.05136 HKLF 4 1.0 -1.00 0.00 -1.00 0.00 1.00 0.00 1.00 0.00 0.00 REM AS19-C1 in Ia New: C2/c REM wR2 = 0.2040, GooF = S = 1.061, Restrained GooF = 1.061 for all data REM R1 = 0.0812 for 2599 Fo > 4sig(Fo) and 0.1033 for all 3555 data REM 186 parameters refined using 0 restraints END WGHT 0.0021 0.0000 REM Highest difference peak 3.232, deepest hole -1.754, 1-sigma level 0.221 Q1 1 0.9778 0.4442 0.7568 11.00000 0.05 3.23 Q2 1 1.0090 0.3348 0.6269 11.00000 0.05 1.69 Q3 1 1.0577 0.3434 0.6108 11.00000 0.05 1.30 Q4 1 1.0293 0.6158 0.6721 11.00000 0.05 0.74 Q5 1 0.9816 0.9465 0.6304 11.00000 0.05 0.67 Q6 1 1.0369 0.0230 0.5772 11.00000 0.05 0.67 Q7 1 0.9377 0.5303 0.7723 11.00000 0.05 0.66 Q8 1 1.0000 0.0101 0.7500 10.50000 0.05 0.65 Q9 1 0.9867 0.7038 0.8018 11.00000 0.05 0.61 Q10 1 0.9673 0.8229 0.7807 11.00000 0.05 0.61 Q11 1 1.0000 0.1383 0.6989 11.00000 0.05 0.61 Q12 1 1.0329 0.8937 0.5954 11.00000 0.05 0.61 Q13 1 0.9837 0.3468 0.5560 11.00000 0.05 0.60 Q14 1 0.8951 1.4862 0.8913 11.00000 0.05 0.58 Q15 1 0.8957 1.0582 0.6009 11.00000 0.05 0.57 Q16 1 0.8571 1.6893 1.0413 11.00000 0.05 0.57 Q17 1 1.0011 0.8042 0.7018 11.00000 0.05 0.56 Q18 1 0.9816 0.7616 0.5695 11.00000 0.05 0.55 Q19 1 0.8623 0.9411 0.7287 11.00000 0.05 0.52 Q20 1 0.8171 0.9397 0.6629 11.00000 0.05 0.51 ; _shelx_res_checksum 47519 loop_ _space_group_symop_operation_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' '-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_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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8264(3) 0.874(2) 0.8100(8) 0.058(3) Uani 1 1 d . . . . . C2 C 0.7987(3) 0.705(2) 0.7859(8) 0.062(3) Uani 1 1 d . . . . . H2 H 0.798807 0.589875 0.739741 0.075 Uiso 1 1 calc R U . . . C3 C 0.7688(3) 0.706(3) 0.8333(10) 0.076(4) Uani 1 1 d . . . . . H3 H 0.748417 0.592047 0.817217 0.091 Uiso 1 1 calc R U . . . C4 C 0.7691(3) 0.868(3) 0.9007(10) 0.076(4) Uani 1 1 d . . . . . H4 H 0.748963 0.867729 0.930528 0.091 Uiso 1 1 calc R U . . . C5 C 0.7995(3) 1.036(2) 0.9261(9) 0.063(3) Uani 1 1 d . . . . . C6 C 0.8027(4) 1.202(3) 0.9987(10) 0.082(4) Uani 1 1 d . . . . . H6 H 0.784132 1.196459 1.033119 0.098 Uiso 1 1 calc R U . . . C7 C 0.8315(5) 1.367(3) 1.0198(12) 0.096(5) Uani 1 1 d . . . . . H7 H 0.832565 1.476970 1.067976 0.115 Uiso 1 1 calc R U . . . C8 C 0.8583(5) 1.377(3) 0.9736(13) 0.091(5) Uani 1 1 d . . . . . H8 H 0.877759 1.498481 0.988582 0.109 Uiso 1 1 calc R U . . . C9 C 0.8587(3) 1.216(3) 0.9041(10) 0.078(4) Uani 1 1 d . . . . . H9 H 0.878724 1.223275 0.873854 0.093 Uiso 1 1 calc R U . . . C10 C 0.8289(3) 1.041(2) 0.8786(8) 0.057(2) Uani 1 1 d . . . . . C11 C 0.8593(3) 1.029(3) 0.7055(9) 0.067(3) Uani 1 1 d . . . . . C12 C 0.8942(3) 0.978(2) 0.6710(8) 0.058(2) Uani 1 1 d . . . . . C13 C 0.9186(3) 0.792(2) 0.7049(9) 0.064(3) Uani 1 1 d . . . . . H13 H 0.913955 0.695244 0.752417 0.077 Uiso 1 1 calc R U . . . C14 C 0.9535(3) 0.888(2) 0.6054(8) 0.058(3) Uani 1 1 d . . . . . H14 H 0.974208 0.857801 0.578731 0.070 Uiso 1 1 calc R U . . . C15 C 0.9296(3) 1.078(3) 0.5734(10) 0.073(3) Uani 1 1 d . . . . . H15 H 0.934547 1.177149 0.526726 0.087 Uiso 1 1 calc R U . . . Hg1 Hg 1.000000 0.44151(13) 0.750000 0.0603(2) Uani 1 2 d S T P . . I1 I 1.03445(2) 0.3363(2) 0.62341(6) 0.0800(3) Uani 1 1 d . . . . . N1 N 0.9496(2) 0.7437(19) 0.6714(6) 0.060(2) Uani 1 1 d . . . . . N2 N 0.8993(3) 1.128(2) 0.6065(7) 0.066(2) Uani 1 1 d . . . . . O1 O 0.8575(2) 0.8558(17) 0.7684(6) 0.067(2) Uani 1 1 d . . . . . O2 O 0.8370(3) 1.192(2) 0.6840(7) 0.088(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.051(5) 0.064(6) 0.060(7) 0.012(5) 0.016(4) 0.009(4) C2 0.069(6) 0.062(7) 0.058(7) 0.000(5) 0.020(5) 0.003(5) C3 0.069(7) 0.071(9) 0.089(10) 0.000(7) 0.019(6) -0.014(5) C4 0.066(6) 0.089(9) 0.085(10) 0.030(8) 0.041(7) 0.013(6) C5 0.068(6) 0.061(7) 0.063(7) 0.017(6) 0.023(5) 0.015(5) C6 0.105(10) 0.084(10) 0.057(7) 0.000(7) 0.019(7) 0.041(8) C7 0.114(12) 0.085(10) 0.072(10) -0.026(9) -0.015(9) 0.029(9) C8 0.097(9) 0.058(8) 0.104(13) -0.018(9) -0.006(9) -0.004(7) C9 0.069(6) 0.087(10) 0.076(9) 0.024(8) 0.015(6) -0.003(6) C10 0.058(5) 0.057(6) 0.061(7) 0.012(5) 0.022(5) 0.010(4) C11 0.067(6) 0.079(8) 0.061(7) 0.015(6) 0.026(5) 0.018(5) C12 0.070(6) 0.054(6) 0.053(6) 0.005(5) 0.023(5) 0.013(4) C13 0.068(6) 0.057(7) 0.076(8) 0.016(6) 0.034(6) 0.011(5) C14 0.056(5) 0.067(7) 0.057(7) -0.008(5) 0.024(5) -0.006(4) C15 0.076(7) 0.083(10) 0.069(8) 0.009(7) 0.035(6) -0.003(6) Hg1 0.0570(3) 0.0724(5) 0.0571(4) 0.000 0.0246(2) 0.000 I1 0.0709(5) 0.1068(7) 0.0704(6) -0.0212(5) 0.0332(4) -0.0031(4) N1 0.065(5) 0.068(6) 0.052(5) 0.002(5) 0.025(4) 0.004(4) N2 0.081(6) 0.061(6) 0.058(6) 0.016(5) 0.019(5) 0.010(4) O1 0.071(4) 0.065(5) 0.073(6) 0.018(4) 0.034(4) 0.020(4) O2 0.099(6) 0.095(7) 0.087(7) 0.040(6) 0.053(5) 0.051(6) 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' Hg Hg -2.3894 9.2266 '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' 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' 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 C10 124.9(10) . . ? C2 C1 O1 116.4(11) . . ? C10 C1 O1 118.2(10) . . ? C1 C2 C3 117.0(11) . . ? C1 C2 H2 121.5 . . ? C3 C2 H2 121.5 . . ? C4 C3 C2 121.3(11) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 C5 120.0(11) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 123.0(12) . . ? C4 C5 C10 119.5(12) . . ? C6 C5 C10 117.5(12) . . ? C7 C6 C5 121.8(14) . . ? C7 C6 H6 119.1 . . ? C5 C6 H6 119.1 . . ? C8 C7 C6 120.7(15) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? C7 C8 C9 122.0(14) . . ? C7 C8 H8 119.0 . . ? C9 C8 H8 119.0 . . ? C8 C9 C10 119.6(13) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? C1 C10 C9 124.3(11) . . ? C1 C10 C5 117.4(11) . . ? C9 C10 C5 118.3(12) . . ? O2 C11 O1 124.6(10) . . ? O2 C11 C12 127.2(12) . . ? O1 C11 C12 108.2(9) . . ? N2 C12 C13 123.5(10) . . ? N2 C12 C11 115.3(10) . . ? C13 C12 C11 121.2(10) . . ? C12 C13 N1 120.6(10) . . ? C12 C13 H13 119.7 . . ? N1 C13 H13 119.7 . . ? N1 C14 C15 124.0(10) . . ? N1 C14 H14 118.0 . . ? C15 C14 H14 118.0 . . ? N2 C15 C14 121.2(11) . . ? N2 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? N1 Hg1 N1 100.7(5) 2_756 . ? N1 Hg1 I1 100.75(19) 2_756 2_756 ? N1 Hg1 I1 95.12(19) . 2_756 ? N1 Hg1 I1 95.13(19) 2_756 . ? N1 Hg1 I1 100.75(19) . . ? I1 Hg1 I1 155.04(7) 2_756 . ? C14 N1 C13 115.1(9) . . ? C14 N1 Hg1 124.1(6) . . ? C13 N1 Hg1 120.1(7) . . ? C12 N2 C15 115.6(10) . . ? C11 O1 C1 116.7(8) . . ? 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 1.346(17) . ? C1 C10 1.383(18) . ? C1 O1 1.425(13) . ? C2 C3 1.441(17) . ? C2 H2 0.9500 . ? C3 C4 1.36(2) . ? C3 H3 0.9500 . ? C4 C5 1.41(2) . ? C4 H4 0.9500 . ? C5 C6 1.43(2) . ? C5 C10 1.428(15) . ? C6 C7 1.36(2) . ? C6 H6 0.9500 . ? C7 C8 1.33(2) . ? C7 H7 0.9500 . ? C8 C9 1.39(2) . ? C8 H8 0.9500 . ? C9 C10 1.424(18) . ? C9 H9 0.9500 . ? C11 O2 1.193(15) . ? C11 O1 1.364(15) . ? C11 C12 1.505(15) . ? C12 N2 1.334(15) . ? C12 C13 1.360(16) . ? C13 N1 1.367(13) . ? C13 H13 0.9500 . ? C14 N1 1.323(15) . ? C14 C15 1.359(18) . ? C14 H14 0.9500 . ? C15 N2 1.342(15) . ? C15 H15 0.9500 . ? Hg1 N1 2.548(10) 2_756 ? Hg1 N1 2.548(9) . ? Hg1 I1 2.6210(17) 2_756 ? Hg1 I1 2.6211(16) . ? 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 C10 C1 C2 C3 2.7(18) . . . . ? O1 C1 C2 C3 174.2(10) . . . . ? C1 C2 C3 C4 -1(2) . . . . ? C2 C3 C4 C5 -1(2) . . . . ? C3 C4 C5 C6 -176.9(12) . . . . ? C3 C4 C5 C10 2.3(19) . . . . ? C4 C5 C6 C7 -177.7(14) . . . . ? C10 C5 C6 C7 3.1(19) . . . . ? C5 C6 C7 C8 -1(2) . . . . ? C6 C7 C8 C9 -2(3) . . . . ? C7 C8 C9 C10 3(2) . . . . ? C2 C1 C10 C9 179.1(12) . . . . ? O1 C1 C10 C9 7.7(18) . . . . ? C2 C1 C10 C5 -1.4(18) . . . . ? O1 C1 C10 C5 -172.8(9) . . . . ? C8 C9 C10 C1 179.3(13) . . . . ? C8 C9 C10 C5 -0.3(18) . . . . ? C4 C5 C10 C1 -1.2(17) . . . . ? C6 C5 C10 C1 178.0(11) . . . . ? C4 C5 C10 C9 178.4(12) . . . . ? C6 C5 C10 C9 -2.4(16) . . . . ? O2 C11 C12 N2 -3(2) . . . . ? O1 C11 C12 N2 178.0(12) . . . . ? O2 C11 C12 C13 176.1(16) . . . . ? O1 C11 C12 C13 -2.6(18) . . . . ? N2 C12 C13 N1 -2(2) . . . . ? C11 C12 C13 N1 178.2(12) . . . . ? N1 C14 C15 N2 -2(2) . . . . ? C15 C14 N1 C13 2.1(18) . . . . ? C15 C14 N1 Hg1 -168.4(10) . . . . ? C12 C13 N1 C14 -0.1(17) . . . . ? C12 C13 N1 Hg1 170.7(10) . . . . ? C13 C12 N2 C15 3(2) . . . . ? C11 C12 N2 C15 -177.8(12) . . . . ? C14 C15 N2 C12 -1(2) . . . . ? O2 C11 O1 C1 1(2) . . . . ? C12 C11 O1 C1 179.5(10) . . . . ? C2 C1 O1 C11 105.4(14) . . . . ? C10 C1 O1 C11 -82.5(14) . . . . ?