#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 12 _journal_issue 1 _journal_year 2021 _journal_page_first 23 _journal_page_last 31 #============================================================================== data_2039-16423-3-ed _audit_creation_date 2020-12-07 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _shelxl_version_number 2013-4 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C36 H30 Hg2 I4 P2' _chemical_formula_sum 'C36 H30 Hg2 I4 P2' _chemical_formula_weight 1433.32 _chemical_melting_point ? 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.2115(13) _cell_length_b 11.1291(8) _cell_length_c 19.0599(14) _cell_angle_alpha 90 _cell_angle_beta 90.461(2) _cell_angle_gamma 90 _cell_volume 4075.0(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7182 _cell_measurement_temperature 293.15 _cell_measurement_theta_max 24.997 _cell_measurement_theta_min 2.115 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 10.657 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 2.336 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2592 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.11 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_unetI/netI 0.0365 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 46095 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 24.997 _diffrn_reflns_theta_min 2.115 _diffrn_ambient_temperature 293.15 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'sealed tube' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5549 _reflns_number_total 7182 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/4 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-1997 (Sheldrick, 2008)' _refine_diff_density_max 0.842 _refine_diff_density_min -1.222 _refine_diff_density_rms 0.138 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 397 _refine_ls_number_reflns 7182 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_gt 0.0322 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.2020P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.0780 _refine_special_details ; ? ; _olex2_refinement_description ; 1.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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 Hg1 Hg 0.81173(2) 0.59266(3) 0.68331(2) 0.05586(10) Uani 1 1 d . . . . . Hg2 Hg 0.67768(2) 0.64016(2) 0.83413(2) 0.05393(9) Uani 1 1 d . . . . . I1 I 0.81440(2) 0.75107(4) 0.80010(3) 0.05736(14) Uani 1 1 d . . . . . I2 I 0.67627(3) 0.48173(4) 0.71660(2) 0.05944(14) Uani 1 1 d . . . . . I3 I 0.79297(3) 0.71707(5) 0.56460(3) 0.06621(15) Uani 1 1 d . . . . . I4 I 0.69498(3) 0.50367(5) 0.94798(2) 0.06483(15) Uani 1 1 d . . . . . P1 P 0.89446(9) 0.42521(15) 0.70222(9) 0.0450(4) Uani 1 1 d . . . . . P2 P 0.59977(9) 0.81361(16) 0.81751(9) 0.0467(4) Uani 1 1 d . . . . . C1 C 0.9677(3) 0.4395(6) 0.6445(4) 0.0509(17) Uani 1 1 d . . . . . C2 C 0.9956(4) 0.5532(7) 0.6351(5) 0.073(2) Uani 1 1 d . . . . . H2 H 0.9763 0.6197 0.6572 0.088 Uiso 1 1 calc R U . . . C3 C 1.0526(5) 0.5656(9) 0.5921(5) 0.091(3) Uani 1 1 d . . . . . H3 H 1.0722 0.6414 0.5864 0.109 Uiso 1 1 calc R U . . . C4 C 1.0810(4) 0.4703(10) 0.5579(5) 0.084(3) Uani 1 1 d . . . . . H4 H 1.1189 0.4814 0.5286 0.101 Uiso 1 1 calc R U . . . C5 C 1.0531(4) 0.3567(9) 0.5671(4) 0.080(3) Uani 1 1 d . . . . . H5 H 1.0721 0.2910 0.5439 0.096 Uiso 1 1 calc R U . . . C6 C 0.9970(4) 0.3415(7) 0.6107(4) 0.065(2) Uani 1 1 d . . . . . H6 H 0.9786 0.2652 0.6176 0.079 Uiso 1 1 calc R U . . . C7 C 0.8544(4) 0.2835(6) 0.6824(4) 0.0548(18) Uani 1 1 d . . . . . C8 C 0.8162(5) 0.2742(8) 0.6208(5) 0.089(3) Uani 1 1 d . . . . . H8 H 0.8113 0.3409 0.5918 0.107 Uiso 1 1 calc R U . . . C9 C 0.7854(6) 0.1673(12) 0.6021(8) 0.131(5) Uani 1 1 d . . . . . H9 H 0.7603 0.1620 0.5603 0.157 Uiso 1 1 calc R U . . . C10 C 0.7913(7) 0.0697(11) 0.6443(10) 0.139(6) Uani 1 1 d . . . . . H10 H 0.7708 -0.0027 0.6311 0.166 Uiso 1 1 calc R U . . . C11 C 0.8268(7) 0.0776(9) 0.7052(8) 0.125(5) Uani 1 1 d . . . . . H11 H 0.8301 0.0109 0.7345 0.150 Uiso 1 1 calc R U . . . C12 C 0.8590(5) 0.1862(7) 0.7249(5) 0.090(3) Uani 1 1 d . . . . . H12 H 0.8834 0.1912 0.7671 0.108 Uiso 1 1 calc R U . . . C13 C 0.9281(4) 0.4170(6) 0.7900(4) 0.0520(17) Uani 1 1 d . . . . . C14 C 0.9976(4) 0.3984(7) 0.8045(5) 0.074(2) Uani 1 1 d . . . . . H14 H 1.0294 0.3900 0.7683 0.088 Uiso 1 1 calc R U . . . C15 C 1.0196(6) 0.3924(10) 0.8744(6) 0.106(3) Uani 1 1 d . . . . . H15 H 1.0666 0.3812 0.8845 0.127 Uiso 1 1 calc R U . . . C16 C 0.9744(7) 0.4025(9) 0.9268(5) 0.104(4) Uani 1 1 d . . . . . H16 H 0.9903 0.3966 0.9729 0.125 Uiso 1 1 calc R U . . . C17 C 0.9048(7) 0.4213(9) 0.9141(5) 0.101(3) Uani 1 1 d . . . . . H17 H 0.8739 0.4292 0.9512 0.121 Uiso 1 1 calc R U . . . C18 C 0.8811(5) 0.4285(7) 0.8455(4) 0.069(2) Uani 1 1 d . . . . . H18 H 0.8341 0.4409 0.8362 0.083 Uiso 1 1 calc R U . . . C19 C 0.5232(3) 0.8044(7) 0.8713(3) 0.0535(18) Uani 1 1 d . . . . . C20 C 0.4953(4) 0.9037(7) 0.9042(4) 0.065(2) Uani 1 1 d . . . . . H20 H 0.5165 0.9784 0.8997 0.078 Uiso 1 1 calc R U . . . C21 C 0.4360(5) 0.8917(10) 0.9437(5) 0.082(3) Uani 1 1 d . . . . . H21 H 0.4180 0.9584 0.9667 0.098 Uiso 1 1 calc R U . . . C22 C 0.4031(5) 0.7834(11) 0.9496(5) 0.086(3) Uani 1 1 d . . . . . H22 H 0.3628 0.7768 0.9759 0.103 Uiso 1 1 calc R U . . . C23 C 0.4298(5) 0.6849(10) 0.9167(5) 0.088(3) Uani 1 1 d . . . . . H23 H 0.4073 0.6112 0.9205 0.105 Uiso 1 1 calc R U . . . C24 C 0.4903(4) 0.6942(7) 0.8776(4) 0.072(2) Uani 1 1 d . . . . . H24 H 0.5086 0.6267 0.8556 0.087 Uiso 1 1 calc R U . . . C25 C 0.5707(4) 0.8244(6) 0.7278(4) 0.0531(18) Uani 1 1 d . . . . . C26 C 0.5022(4) 0.8372(8) 0.7100(4) 0.072(2) Uani 1 1 d . . . . . H26 H 0.4688 0.8416 0.7450 0.087 Uiso 1 1 calc R U . . . C27 C 0.4823(5) 0.8437(10) 0.6406(5) 0.101(3) Uani 1 1 d . . . . . H27 H 0.4356 0.8535 0.6287 0.121 Uiso 1 1 calc R U . . . C28 C 0.5311(5) 0.8356(9) 0.5890(4) 0.090(3) Uani 1 1 d . . . . . H28 H 0.5175 0.8392 0.5421 0.108 Uiso 1 1 calc R U . . . C29 C 0.5998(5) 0.8224(9) 0.6065(4) 0.092(3) Uani 1 1 d . . . . . H29 H 0.6329 0.8173 0.5712 0.110 Uiso 1 1 calc R U . . . C30 C 0.6203(4) 0.8166(7) 0.6749(4) 0.069(2) Uani 1 1 d . . . . . H30 H 0.6671 0.8075 0.6864 0.083 Uiso 1 1 calc R U . . . C31 C 0.6447(4) 0.9508(6) 0.8414(4) 0.060(2) Uani 1 1 d . . . . . C32 C 0.6832(4) 0.9508(7) 0.9038(5) 0.076(2) Uani 1 1 d . . . . . H32 H 0.6849 0.8821 0.9315 0.091 Uiso 1 1 calc R U . . . C33 C 0.7184(5) 1.0513(10) 0.9241(7) 0.102(3) Uani 1 1 d . . . . . H33 H 0.7431 1.0527 0.9663 0.123 Uiso 1 1 calc R U . . . C34 C 0.7169(6) 1.1505(11) 0.8815(9) 0.119(5) Uani 1 1 d . . . . . H34 H 0.7425 1.2179 0.8947 0.143 Uiso 1 1 calc R U . . . C35 C 0.6804(7) 1.1539(9) 0.8221(8) 0.122(5) Uani 1 1 d . . . . . H35 H 0.6796 1.2237 0.7952 0.146 Uiso 1 1 calc R U . . . C36 C 0.6430(5) 1.0525(8) 0.7997(6) 0.090(3) Uani 1 1 d . . . . . H36 H 0.6178 1.0535 0.7578 0.108 Uiso 1 1 calc R U . . . 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 Hg1 0.05373(18) 0.05347(17) 0.06033(19) 0.00441(13) -0.00288(14) 0.00993(13) Hg2 0.05710(18) 0.05158(17) 0.05306(17) 0.00957(12) -0.00285(13) 0.00941(13) I1 0.0535(3) 0.0523(3) 0.0663(3) -0.0106(2) 0.0009(2) -0.0123(2) I2 0.0578(3) 0.0655(3) 0.0550(3) -0.0106(2) 0.0024(2) -0.0218(2) I3 0.0651(3) 0.0794(4) 0.0542(3) 0.0130(2) 0.0053(2) 0.0120(3) I4 0.0890(4) 0.0625(3) 0.0428(3) 0.0114(2) -0.0054(2) 0.0006(3) P1 0.0421(10) 0.0443(9) 0.0485(10) -0.0024(8) -0.0049(8) 0.0050(7) P2 0.0420(10) 0.0511(10) 0.0470(10) 0.0070(8) 0.0028(8) 0.0073(8) C1 0.043(4) 0.059(4) 0.051(4) -0.001(3) -0.004(3) 0.002(3) C2 0.058(5) 0.070(5) 0.091(6) -0.002(5) 0.013(5) 0.000(4) C3 0.077(7) 0.080(6) 0.116(8) -0.009(6) 0.029(6) -0.024(5) C4 0.055(5) 0.125(8) 0.073(6) 0.007(6) 0.007(4) -0.009(6) C5 0.057(5) 0.110(8) 0.073(6) -0.021(5) 0.011(5) 0.019(5) C6 0.064(5) 0.058(5) 0.074(5) -0.010(4) 0.008(4) 0.008(4) C7 0.045(4) 0.049(4) 0.071(5) -0.009(4) -0.003(4) 0.003(3) C8 0.094(7) 0.069(6) 0.104(7) -0.033(5) -0.030(6) 0.001(5) C9 0.120(10) 0.104(9) 0.168(13) -0.076(9) -0.053(9) 0.010(8) C10 0.098(9) 0.073(8) 0.246(19) -0.071(11) 0.012(10) -0.022(7) C11 0.127(11) 0.059(7) 0.188(14) 0.000(8) 0.018(10) -0.021(6) C12 0.114(8) 0.048(5) 0.107(7) 0.007(5) 0.001(6) -0.010(5) C13 0.054(4) 0.046(4) 0.056(4) 0.001(3) -0.005(4) 0.003(3) C14 0.058(5) 0.083(6) 0.079(6) -0.001(5) -0.018(4) 0.004(4) C15 0.088(8) 0.129(9) 0.100(8) 0.005(7) -0.050(7) 0.002(7) C16 0.151(11) 0.104(8) 0.057(6) 0.000(5) -0.035(7) 0.010(8) C17 0.140(10) 0.098(7) 0.063(6) -0.003(5) -0.011(6) 0.033(7) C18 0.081(6) 0.074(5) 0.052(5) 0.006(4) 0.001(4) 0.021(4) C19 0.044(4) 0.078(5) 0.039(4) 0.005(4) -0.001(3) -0.001(4) C20 0.063(5) 0.075(5) 0.057(5) -0.007(4) 0.014(4) 0.009(4) C21 0.067(6) 0.111(8) 0.067(6) -0.018(5) 0.008(5) 0.015(5) C22 0.059(6) 0.139(9) 0.061(6) -0.002(6) 0.013(4) 0.002(6) C23 0.068(6) 0.115(8) 0.081(6) 0.017(6) 0.012(5) -0.020(5) C24 0.076(6) 0.072(5) 0.069(5) 0.003(4) 0.021(5) -0.011(4) C25 0.047(4) 0.058(4) 0.055(4) 0.018(3) 0.003(3) 0.018(3) C26 0.051(5) 0.109(7) 0.057(5) 0.010(4) 0.005(4) 0.016(4) C27 0.066(6) 0.162(10) 0.076(6) 0.031(6) -0.016(5) 0.025(6) C28 0.077(6) 0.146(9) 0.047(5) 0.018(5) -0.016(5) 0.010(6) C29 0.080(7) 0.139(9) 0.056(5) 0.025(5) 0.010(5) 0.031(6) C30 0.050(5) 0.105(6) 0.054(5) 0.027(4) 0.009(4) 0.020(4) C31 0.049(4) 0.048(4) 0.083(6) 0.000(4) 0.016(4) 0.011(3) C32 0.067(5) 0.059(5) 0.101(7) -0.022(5) 0.000(5) -0.004(4) C33 0.067(6) 0.097(8) 0.142(10) -0.049(8) -0.005(6) 0.010(6) C34 0.085(9) 0.073(8) 0.199(16) -0.026(9) 0.033(9) -0.009(6) C35 0.142(12) 0.050(6) 0.174(14) 0.020(7) 0.031(10) -0.002(7) C36 0.091(7) 0.056(5) 0.125(8) 0.020(5) 0.009(6) 0.010(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Hg1 I1 2.8397(6) . ? Hg1 I2 2.9539(6) . ? Hg1 I3 2.6745(6) . ? Hg1 P1 2.4739(17) . ? Hg2 I1 2.9784(6) . ? Hg2 I2 2.8506(6) . ? Hg2 I4 2.6673(5) . ? Hg2 P2 2.4616(17) . ? P1 C1 1.799(7) . ? P1 C7 1.794(7) . ? P1 C13 1.792(7) . ? P2 C19 1.803(7) . ? P2 C25 1.799(7) . ? P2 C31 1.811(8) . ? C1 C2 1.387(10) . ? C1 C6 1.388(9) . ? C2 H2 0.9300 . ? C2 C3 1.378(11) . ? C3 H3 0.9300 . ? C3 C4 1.362(12) . ? C4 H4 0.9300 . ? C4 C5 1.385(12) . ? C5 H5 0.9300 . ? C5 C6 1.377(11) . ? C6 H6 0.9300 . ? C7 C8 1.383(11) . ? C7 C12 1.355(11) . ? C8 H8 0.9300 . ? C8 C9 1.373(13) . ? C9 H9 0.9300 . ? C9 C10 1.356(19) . ? C10 H10 0.9300 . ? C10 C11 1.345(19) . ? C11 H11 0.9300 . ? C11 C12 1.407(13) . ? C12 H12 0.9300 . ? C13 C14 1.376(10) . ? C13 C18 1.401(10) . ? C14 H14 0.9300 . ? C14 C15 1.395(12) . ? C15 H15 0.9300 . ? C15 C16 1.335(14) . ? C16 H16 0.9300 . ? C16 C17 1.373(15) . ? C17 H17 0.9300 . ? C17 C18 1.383(12) . ? C18 H18 0.9300 . ? C19 C20 1.381(10) . ? C19 C24 1.385(10) . ? C20 H20 0.9300 . ? C20 C21 1.378(11) . ? C21 H21 0.9300 . ? C21 C22 1.365(13) . ? C22 H22 0.9300 . ? C22 C23 1.364(13) . ? C23 H23 0.9300 . ? C23 C24 1.390(11) . ? C24 H24 0.9300 . ? C25 C26 1.364(10) . ? C25 C30 1.396(9) . ? C26 H26 0.9300 . ? C26 C27 1.376(11) . ? C27 H27 0.9300 . ? C27 C28 1.366(12) . ? C28 H28 0.9300 . ? C28 C29 1.367(12) . ? C29 H29 0.9300 . ? C29 C30 1.361(11) . ? C30 H30 0.9300 . ? C31 C32 1.395(11) . ? C31 C36 1.384(11) . ? C32 H32 0.9300 . ? C32 C33 1.362(12) . ? C33 H33 0.9300 . ? C33 C34 1.370(16) . ? C34 H34 0.9300 . ? C34 C35 1.329(16) . ? C35 H35 0.9300 . ? C35 C36 1.402(15) . ? C36 H36 0.9300 . ? 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 I1 Hg1 I2 95.827(15) . . ? I3 Hg1 I1 110.072(19) . . ? I3 Hg1 I2 106.570(18) . . ? P1 Hg1 I1 110.24(4) . . ? P1 Hg1 I2 102.71(4) . . ? P1 Hg1 I3 126.53(4) . . ? I2 Hg2 I1 95.050(15) . . ? I4 Hg2 I1 107.988(18) . . ? I4 Hg2 I2 106.700(18) . . ? P2 Hg2 I1 100.57(4) . . ? P2 Hg2 I2 112.46(5) . . ? P2 Hg2 I4 128.53(4) . . ? Hg1 I1 Hg2 84.432(14) . . ? Hg2 I2 Hg1 84.691(14) . . ? C1 P1 Hg1 110.4(2) . . ? C7 P1 Hg1 110.9(2) . . ? C7 P1 C1 106.6(3) . . ? C13 P1 Hg1 113.7(2) . . ? C13 P1 C1 107.3(3) . . ? C13 P1 C7 107.6(3) . . ? C19 P2 Hg2 112.4(2) . . ? C19 P2 C31 107.1(3) . . ? C25 P2 Hg2 111.0(2) . . ? C25 P2 C19 107.2(3) . . ? C25 P2 C31 109.1(4) . . ? C31 P2 Hg2 109.9(2) . . ? C2 C1 P1 117.8(5) . . ? C2 C1 C6 119.8(7) . . ? C6 C1 P1 122.4(6) . . ? C1 C2 H2 120.7 . . ? C3 C2 C1 118.6(8) . . ? C3 C2 H2 120.7 . . ? C2 C3 H3 119.0 . . ? C4 C3 C2 121.9(9) . . ? C4 C3 H3 119.0 . . ? C3 C4 H4 120.2 . . ? C3 C4 C5 119.6(8) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 120.2 . . ? C6 C5 C4 119.6(8) . . ? C6 C5 H5 120.2 . . ? C1 C6 H6 119.8 . . ? C5 C6 C1 120.4(8) . . ? C5 C6 H6 119.8 . . ? C8 C7 P1 117.9(6) . . ? C12 C7 P1 123.4(7) . . ? C12 C7 C8 118.6(8) . . ? C7 C8 H8 119.7 . . ? C9 C8 C7 120.6(10) . . ? C9 C8 H8 119.7 . . ? C8 C9 H9 119.8 . . ? C10 C9 C8 120.5(12) . . ? C10 C9 H9 119.8 . . ? C9 C10 H10 120.0 . . ? C11 C10 C9 119.9(11) . . ? C11 C10 H10 120.0 . . ? C10 C11 H11 119.8 . . ? C10 C11 C12 120.3(12) . . ? C12 C11 H11 119.8 . . ? C7 C12 C11 120.0(11) . . ? C7 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C14 C13 P1 122.5(6) . . ? C14 C13 C18 119.5(7) . . ? C18 C13 P1 118.0(6) . . ? C13 C14 H14 120.5 . . ? C13 C14 C15 119.0(9) . . ? C15 C14 H14 120.5 . . ? C14 C15 H15 119.4 . . ? C16 C15 C14 121.1(10) . . ? C16 C15 H15 119.4 . . ? C15 C16 H16 119.4 . . ? C15 C16 C17 121.3(10) . . ? C17 C16 H16 119.4 . . ? C16 C17 H17 120.4 . . ? C16 C17 C18 119.2(10) . . ? C18 C17 H17 120.4 . . ? C13 C18 H18 120.0 . . ? C17 C18 C13 120.0(9) . . ? C17 C18 H18 120.0 . . ? C20 C19 P2 122.3(6) . . ? C20 C19 C24 119.4(7) . . ? C24 C19 P2 118.3(6) . . ? C19 C20 H20 120.1 . . ? C21 C20 C19 119.8(8) . . ? C21 C20 H20 120.1 . . ? C20 C21 H21 119.5 . . ? C22 C21 C20 121.0(9) . . ? C22 C21 H21 119.5 . . ? C21 C22 H22 120.1 . . ? C23 C22 C21 119.8(8) . . ? C23 C22 H22 120.1 . . ? C22 C23 H23 119.8 . . ? C22 C23 C24 120.3(9) . . ? C24 C23 H23 119.8 . . ? C19 C24 C23 119.8(8) . . ? C19 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C26 C25 P2 122.3(6) . . ? C26 C25 C30 119.4(7) . . ? C30 C25 P2 118.3(5) . . ? C25 C26 H26 119.9 . . ? C25 C26 C27 120.3(8) . . ? C27 C26 H26 119.9 . . ? C26 C27 H27 119.9 . . ? C28 C27 C26 120.1(8) . . ? C28 C27 H27 119.9 . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 119.9(8) . . ? C29 C28 H28 120.0 . . ? C28 C29 H29 119.7 . . ? C30 C29 C28 120.6(8) . . ? C30 C29 H29 119.7 . . ? C25 C30 H30 120.1 . . ? C29 C30 C25 119.7(7) . . ? C29 C30 H30 120.1 . . ? C32 C31 P2 117.6(6) . . ? C36 C31 P2 122.4(7) . . ? C36 C31 C32 120.0(8) . . ? C31 C32 H32 120.0 . . ? C33 C32 C31 120.1(10) . . ? C33 C32 H32 120.0 . . ? C32 C33 H33 120.5 . . ? C32 C33 C34 119.0(12) . . ? C34 C33 H33 120.5 . . ? C33 C34 H34 118.8 . . ? C35 C34 C33 122.4(12) . . ? C35 C34 H34 118.8 . . ? C34 C35 H35 119.9 . . ? C34 C35 C36 120.1(11) . . ? C36 C35 H35 119.9 . . ? C31 C36 C35 118.3(11) . . ? C31 C36 H36 120.9 . . ? C35 C36 H36 120.9 . . ? 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 Hg1 P1 C1 C2 41.7(7) . . . . ? Hg1 P1 C1 C6 -139.3(6) . . . . ? Hg1 P1 C7 C8 46.2(7) . . . . ? Hg1 P1 C7 C12 -132.9(7) . . . . ? Hg1 P1 C13 C14 -135.1(6) . . . . ? Hg1 P1 C13 C18 45.7(6) . . . . ? Hg2 P2 C19 C20 140.5(6) . . . . ? Hg2 P2 C19 C24 -41.7(7) . . . . ? Hg2 P2 C25 C26 130.0(6) . . . . ? Hg2 P2 C25 C30 -48.6(7) . . . . ? Hg2 P2 C31 C32 -45.4(6) . . . . ? Hg2 P2 C31 C36 133.3(6) . . . . ? P1 C1 C2 C3 178.7(7) . . . . ? P1 C1 C6 C5 -179.9(6) . . . . ? P1 C7 C8 C9 178.8(8) . . . . ? P1 C7 C12 C11 -179.2(8) . . . . ? P1 C13 C14 C15 -179.6(7) . . . . ? P1 C13 C18 C17 179.3(7) . . . . ? P2 C19 C20 C21 178.9(6) . . . . ? P2 C19 C24 C23 -177.8(7) . . . . ? P2 C25 C26 C27 -179.2(8) . . . . ? P2 C25 C30 C29 178.9(7) . . . . ? P2 C31 C32 C33 179.6(7) . . . . ? P2 C31 C36 C35 -179.0(7) . . . . ? C1 P1 C7 C8 -74.0(7) . . . . ? C1 P1 C7 C12 106.9(7) . . . . ? C1 P1 C13 C14 -12.8(7) . . . . ? C1 P1 C13 C18 168.1(6) . . . . ? C1 C2 C3 C4 1.3(15) . . . . ? C2 C1 C6 C5 -0.9(12) . . . . ? C2 C3 C4 C5 -1.2(15) . . . . ? C3 C4 C5 C6 -0.1(14) . . . . ? C4 C5 C6 C1 1.1(13) . . . . ? C6 C1 C2 C3 -0.3(12) . . . . ? C7 P1 C1 C2 162.2(6) . . . . ? C7 P1 C1 C6 -18.7(7) . . . . ? C7 P1 C13 C14 101.6(7) . . . . ? C7 P1 C13 C18 -77.6(6) . . . . ? C7 C8 C9 C10 0.8(18) . . . . ? C8 C7 C12 C11 1.7(14) . . . . ? C8 C9 C10 C11 1(2) . . . . ? C9 C10 C11 C12 -1(2) . . . . ? C10 C11 C12 C7 -0.1(18) . . . . ? C12 C7 C8 C9 -2.0(14) . . . . ? C13 P1 C1 C2 -82.7(6) . . . . ? C13 P1 C1 C6 96.3(7) . . . . ? C13 P1 C7 C8 171.2(6) . . . . ? C13 P1 C7 C12 -8.0(8) . . . . ? C13 C14 C15 C16 1.0(15) . . . . ? C14 C13 C18 C17 0.1(12) . . . . ? C14 C15 C16 C17 -1.2(18) . . . . ? C15 C16 C17 C18 0.8(17) . . . . ? C16 C17 C18 C13 -0.3(14) . . . . ? C18 C13 C14 C15 -0.5(12) . . . . ? C19 P2 C25 C26 6.9(8) . . . . ? C19 P2 C25 C30 -171.6(6) . . . . ? C19 P2 C31 C32 77.0(6) . . . . ? C19 P2 C31 C36 -104.4(7) . . . . ? C19 C20 C21 C22 -1.6(13) . . . . ? C20 C19 C24 C23 0.0(12) . . . . ? C20 C21 C22 C23 0.9(14) . . . . ? C21 C22 C23 C24 0.3(14) . . . . ? C22 C23 C24 C19 -0.7(14) . . . . ? C24 C19 C20 C21 1.1(12) . . . . ? C25 P2 C19 C20 -97.2(7) . . . . ? C25 P2 C19 C24 80.6(7) . . . . ? C25 P2 C31 C32 -167.3(6) . . . . ? C25 P2 C31 C36 11.3(7) . . . . ? C25 C26 C27 C28 0.9(16) . . . . ? C26 C25 C30 C29 0.3(13) . . . . ? C26 C27 C28 C29 -0.7(17) . . . . ? C27 C28 C29 C30 0.3(16) . . . . ? C28 C29 C30 C25 -0.1(15) . . . . ? C30 C25 C26 C27 -0.7(13) . . . . ? C31 P2 C19 C20 19.7(7) . . . . ? C31 P2 C19 C24 -162.5(6) . . . . ? C31 P2 C25 C26 -108.8(7) . . . . ? C31 P2 C25 C30 72.7(7) . . . . ? C31 C32 C33 C34 -1.9(14) . . . . ? C32 C31 C36 C35 -0.4(13) . . . . ? C32 C33 C34 C35 2.4(18) . . . . ? C33 C34 C35 C36 -2(2) . . . . ? C34 C35 C36 C31 0.9(17) . . . . ? C36 C31 C32 C33 0.9(12) . . . . ? _shelx_res_file ; TITL TEST1 in P2(1)/c CELL 0.71073 19.2115 11.1291 19.0599 90 90.461 90 ZERR 4 0.0013 0.0008 0.0014 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Hg I P UNIT 144 120 8 16 8 L.S. 20 PLAN 1 TEMP 20 CONF BOND MORE -1 BOND $H fmap 2 acta MERG 2 OMIT -2 50 REM REM REM WGHT 0.034000 5.202000 FVAR 0.11416 HG1 3 0.811726 0.592660 0.683311 11.00000 0.05373 0.05347 = 0.06033 0.00441 -0.00288 0.00993 HG2 3 0.677679 0.640159 0.834127 11.00000 0.05710 0.05158 = 0.05306 0.00957 -0.00285 0.00941 I1 4 0.814405 0.751067 0.800099 11.00000 0.05349 0.05233 = 0.06627 -0.01056 0.00086 -0.01229 I2 4 0.676270 0.481727 0.716604 11.00000 0.05785 0.06551 = 0.05499 -0.01060 0.00237 -0.02185 I3 4 0.792970 0.717074 0.564605 11.00000 0.06510 0.07944 = 0.05419 0.01302 0.00534 0.01198 I4 4 0.694978 0.503675 0.947976 11.00000 0.08904 0.06253 = 0.04282 0.01135 -0.00540 0.00061 P1 5 0.894459 0.425206 0.702222 11.00000 0.04208 0.04430 = 0.04850 -0.00240 -0.00485 0.00503 P2 5 0.599766 0.813609 0.817509 11.00000 0.04204 0.05114 = 0.04698 0.00697 0.00279 0.00732 C1 1 0.967654 0.439530 0.644516 11.00000 0.04324 0.05861 = 0.05074 -0.00091 -0.00431 0.00229 C2 1 0.995602 0.553208 0.635059 11.00000 0.05848 0.07017 = 0.09116 -0.00236 0.01342 -0.00027 AFIX 43 H2 2 0.976323 0.619662 0.657209 11.00000 -1.20000 AFIX 0 C3 1 1.052558 0.565648 0.592141 11.00000 0.07706 0.07980 = 0.11639 -0.00912 0.02889 -0.02381 AFIX 43 H3 2 1.072159 0.641377 0.586364 11.00000 -1.20000 AFIX 0 C4 1 1.080971 0.470257 0.557943 11.00000 0.05452 0.12519 = 0.07265 0.00712 0.00690 -0.00888 AFIX 43 H4 2 1.118896 0.481357 0.528625 11.00000 -1.20000 AFIX 0 C5 1 1.053064 0.356680 0.567080 11.00000 0.05680 0.10976 = 0.07318 -0.02075 0.01128 0.01900 AFIX 43 H5 2 1.072086 0.291046 0.543899 11.00000 -1.20000 AFIX 0 C6 1 0.996954 0.341532 0.610722 11.00000 0.06362 0.05848 = 0.07435 -0.00996 0.00758 0.00780 AFIX 43 H6 2 0.978577 0.265164 0.617595 11.00000 -1.20000 AFIX 0 C7 1 0.854390 0.283470 0.682379 11.00000 0.04477 0.04884 = 0.07083 -0.00878 -0.00342 0.00345 C8 1 0.816171 0.274176 0.620795 11.00000 0.09353 0.06940 = 0.10412 -0.03305 -0.02986 0.00052 AFIX 43 H8 2 0.811283 0.340857 0.591762 11.00000 -1.20000 AFIX 0 C9 1 0.785381 0.167349 0.602147 11.00000 0.12019 0.10404 = 0.16807 -0.07553 -0.05287 0.00977 AFIX 43 H9 2 0.760303 0.161971 0.560326 11.00000 -1.20000 AFIX 0 C10 1 0.791298 0.069678 0.644292 11.00000 0.09777 0.07266 = 0.24588 -0.07084 0.01197 -0.02196 AFIX 43 H10 2 0.770823 -0.002681 0.631093 11.00000 -1.20000 AFIX 0 C11 1 0.826813 0.077578 0.705203 11.00000 0.12713 0.05945 = 0.18762 -0.00033 0.01775 -0.02142 AFIX 43 H11 2 0.830127 0.010916 0.734462 11.00000 -1.20000 AFIX 0 C12 1 0.858985 0.186169 0.724900 11.00000 0.11443 0.04787 = 0.10712 0.00684 0.00074 -0.01011 AFIX 43 H12 2 0.883415 0.191164 0.767121 11.00000 -1.20000 AFIX 0 C13 1 0.928119 0.416963 0.790044 11.00000 0.05427 0.04594 = 0.05568 0.00080 -0.00461 0.00348 C14 1 0.997590 0.398430 0.804527 11.00000 0.05782 0.08331 = 0.07936 -0.00105 -0.01835 0.00402 AFIX 43 H14 2 1.029377 0.390036 0.768311 11.00000 -1.20000 AFIX 0 C15 1 1.019592 0.392431 0.874352 11.00000 0.08812 0.12875 = 0.10021 0.00502 -0.05011 0.00230 AFIX 43 H15 2 1.066572 0.381242 0.884526 11.00000 -1.20000 AFIX 0 C16 1 0.974369 0.402477 0.926818 11.00000 0.15067 0.10440 = 0.05728 0.00014 -0.03530 0.01042 AFIX 43 H16 2 0.990309 0.396597 0.972892 11.00000 -1.20000 AFIX 0 C17 1 0.904754 0.421327 0.914099 11.00000 0.14043 0.09802 = 0.06286 -0.00317 -0.01123 0.03324 AFIX 43 H17 2 0.873887 0.429201 0.951154 11.00000 -1.20000 AFIX 0 C18 1 0.881134 0.428452 0.845491 11.00000 0.08082 0.07442 = 0.05223 0.00576 0.00081 0.02085 AFIX 43 H18 2 0.834091 0.440862 0.836161 11.00000 -1.20000 AFIX 0 C19 1 0.523195 0.804399 0.871314 11.00000 0.04362 0.07782 = 0.03894 0.00503 -0.00069 -0.00097 C20 1 0.495331 0.903676 0.904216 11.00000 0.06310 0.07547 = 0.05676 -0.00665 0.01443 0.00860 AFIX 43 H20 2 0.516542 0.978368 0.899732 11.00000 -1.20000 AFIX 0 C21 1 0.435976 0.891702 0.943726 11.00000 0.06691 0.11103 = 0.06680 -0.01844 0.00775 0.01455 AFIX 43 H21 2 0.418011 0.958388 0.966748 11.00000 -1.20000 AFIX 0 C22 1 0.403147 0.783391 0.949580 11.00000 0.05878 0.13893 = 0.06114 -0.00196 0.01282 0.00182 AFIX 43 H22 2 0.362775 0.776771 0.975900 11.00000 -1.20000 AFIX 0 C23 1 0.429782 0.684918 0.916679 11.00000 0.06752 0.11495 = 0.08129 0.01654 0.01223 -0.02019 AFIX 43 H23 2 0.407341 0.611185 0.920454 11.00000 -1.20000 AFIX 0 C24 1 0.490271 0.694219 0.877554 11.00000 0.07553 0.07222 = 0.06908 0.00315 0.02059 -0.01120 AFIX 43 H24 2 0.508581 0.626719 0.855639 11.00000 -1.20000 AFIX 0 C25 1 0.570691 0.824436 0.727796 11.00000 0.04653 0.05787 = 0.05499 0.01797 0.00325 0.01770 C26 1 0.502195 0.837225 0.710022 11.00000 0.05092 0.10912 = 0.05726 0.00980 0.00466 0.01592 AFIX 43 H26 2 0.468772 0.841609 0.744955 11.00000 -1.20000 AFIX 0 C27 1 0.482333 0.843671 0.640586 11.00000 0.06580 0.16202 = 0.07551 0.03056 -0.01630 0.02522 AFIX 43 H27 2 0.435624 0.853518 0.628748 11.00000 -1.20000 AFIX 0 C28 1 0.531081 0.835637 0.589020 11.00000 0.07740 0.14636 = 0.04659 0.01835 -0.01583 0.01029 AFIX 43 H28 2 0.517531 0.839166 0.542113 11.00000 -1.20000 AFIX 0 C29 1 0.599828 0.822398 0.606468 11.00000 0.08021 0.13888 = 0.05599 0.02522 0.00981 0.03052 AFIX 43 H29 2 0.632906 0.817282 0.571235 11.00000 -1.20000 AFIX 0 C30 1 0.620302 0.816638 0.674897 11.00000 0.04975 0.10479 = 0.05355 0.02722 0.00916 0.02006 AFIX 43 H30 2 0.667150 0.807544 0.686367 11.00000 -1.20000 AFIX 0 C31 1 0.644707 0.950805 0.841431 11.00000 0.04874 0.04816 = 0.08329 0.00013 0.01623 0.01133 C32 1 0.683250 0.950824 0.903788 11.00000 0.06663 0.05920 = 0.10085 -0.02215 -0.00013 -0.00362 AFIX 43 H32 2 0.684916 0.882100 0.931509 11.00000 -1.20000 AFIX 0 C33 1 0.718426 1.051346 0.924100 11.00000 0.06737 0.09698 = 0.14224 -0.04923 -0.00510 0.01006 AFIX 43 H33 2 0.743103 1.052672 0.966270 11.00000 -1.20000 AFIX 0 C34 1 0.716944 1.150511 0.881522 11.00000 0.08550 0.07300 = 0.19944 -0.02617 0.03305 -0.00881 AFIX 43 H34 2 0.742467 1.217943 0.894718 11.00000 -1.20000 AFIX 0 C35 1 0.680382 1.153921 0.822051 11.00000 0.14159 0.05035 = 0.17372 0.02002 0.03067 -0.00206 AFIX 43 H35 2 0.679570 1.223725 0.795233 11.00000 -1.20000 AFIX 0 C36 1 0.643039 1.052504 0.799668 11.00000 0.09109 0.05556 = 0.12461 0.02008 0.00878 0.01046 AFIX 43 H36 2 0.617797 1.053547 0.757832 11.00000 -1.20000 AFIX 0 HKLF 4 REM TEST1 in P2(1)/c REM R1 = 0.0322 for 5549 Fo > 4sig(Fo) and 0.0494 for all 7182 data REM 397 parameters refined using 0 restraints END WGHT 0.0340 5.2018 REM Highest difference peak 0.842, deepest hole -1.222, 1-sigma level 0.138 Q1 1 0.8254 0.5915 0.7299 11.00000 0.05 0.84 ; _shelx_res_checksum 91643 _shelx_hkl_file ; 0 -1 0 0.10 0.30 0 -1 0 -0.04 0.22 0 -1 0 -0.07 0.13 0 -2 0 43.23 2.87 0 -2 0 58.01 3.58 0 -2 0 63.73 3.60 0 -3 0 9.75 1.71 0 -3 0 -0.05 0.83 0 -3 0 0.30 0.68 0 -4 0 36.59 3.76 0 -4 0 35.23 3.16 0 -4 0 29.09 2.65 0 -4 0 33.83 3.30 0 -5 0 3.45 1.68 0 -5 0 0.43 1.30 0 -5 0 2.23 2.06 0 -5 0 0.22 1.29 0 -5 0 7.73 2.18 0 -6 0 19.88 2.77 0 -6 0 25.37 4.46 0 -6 0 23.09 3.64 0 -6 0 26.31 3.51 0 -6 0 22.90 3.03 0 -7 0 -0.51 3.22 0 -7 0 1.87 2.13 0 -7 0 0.13 2.63 0 -7 0 3.24 2.62 0 -7 0 -0.16 2.21 0 -8 0 462.93 26.58 0 -8 0 426.08 24.12 0 -8 0 435.51 22.34 0 -8 0 423.10 21.85 0 -8 0 437.90 25.21 0 -9 0 4.71 3.17 0 -9 0 -1.72 4.21 0 -9 0 0.01 2.74 0 -9 0 1.12 3.30 0 -9 0 -2.54 2.54 0 -10 0 5.06 4.02 0 -10 0 8.81 4.17 0 -11 0 -4.42 3.48 0 -11 0 -7.16 3.37 0 -12 0 90.67 9.79 0 -12 0 81.14 9.30 0 -13 0 -1.16 4.19 0 -13 0 4.12 5.42 0 -14 0 10.81 6.16 0 -14 0 9.40 5.78 0 -15 0 4.57 5.76 0 -15 -1 15.35 7.11 0 -14 -1 0.28 4.98 0 -14 -1 2.30 5.68 0 -13 -1 5.32 5.07 0 -13 -1 8.42 5.66 0 -12 -1 20.97 5.86 0 -12 -1 22.72 6.22 0 -11 -1 0.29 4.17 0 -11 -1 0.81 3.89 0 -10 -1 -2.88 3.28 0 -10 -1 0.03 3.36 0 -9 -1 -0.39 3.05 0 -9 -1 1.44 4.63 0 -9 -1 6.27 3.23 0 -9 -1 3.19 3.15 0 -9 -1 4.30 3.47 0 -8 -1 98.27 7.44 0 -8 -1 114.23 10.44 0 -8 -1 104.14 8.48 0 -8 -1 94.88 8.03 0 -8 -1 90.84 7.33 0 -7 -1 899.40 47.16 0 -7 -1 928.40 49.69 0 -7 -1 948.67 43.48 0 -7 -1 931.10 44.45 0 -7 -1 939.06 49.28 0 -6 -1 809.07 41.35 0 -6 -1 776.04 36.35 0 -6 -1 754.42 41.45 0 -6 -1 786.29 39.65 0 -6 -1 760.73 37.16 0 -5 -1 16.78 2.76 0 -5 -1 17.80 2.64 0 -5 -1 20.71 3.73 0 -5 -1 17.48 2.34 0 -5 -1 16.01 2.27 0 -4 -1 1.35 0.96 0 -4 -1 0.84 1.19 0 -4 -1 2.02 1.55 0 -4 -1 0.47 1.16 0 -2 -1 877.15 47.77 0 -2 -1 1038.44 48.90 0 -1 -1 8.29 1.26 0 -1 -1 8.87 0.84 0 0 -1 -0.69 0.56 0 0 1 0.03 0.74 0 0 -1 -0.58 0.58 0 -1 1 6.76 0.68 0 1 -1 8.14 0.72 0 -1 1 6.63 0.81 0 -2 1 1087.21 54.07 0 -2 1 1032.19 51.96 0 2 -1 1067.22 48.79 0 -3 1 59.42 4.23 0 -3 1 67.36 4.55 0 -3 1 60.67 3.71 0 -4 1 2.62 1.11 0 -4 1 0.12 1.18 0 -4 1 1.78 1.43 0 -4 1 2.06 1.24 0 -5 1 16.89 3.06 0 -5 1 17.54 2.24 0 -5 1 17.68 2.77 0 -5 1 17.07 2.80 0 -6 1 735.44 39.73 0 -6 1 749.18 39.11 0 -6 1 748.44 34.64 0 -6 1 740.53 35.48 0 -6 1 744.34 38.19 0 -7 1 908.41 48.80 0 -7 1 894.63 48.10 0 -7 1 945.08 42.69 0 -7 1 902.45 46.80 0 -7 1 921.46 43.63 0 -8 1 81.08 7.63 0 -8 1 85.20 7.68 0 -8 1 85.96 6.62 0 -8 1 99.01 9.19 0 -9 1 -1.50 3.22 0 -9 1 0.96 3.03 0 -9 1 3.35 4.80 0 9 -1 3.81 2.94 0 -10 1 -4.00 2.90 0 -10 1 -2.06 3.21 0 -11 1 -2.19 3.87 0 -11 1 -0.66 3.69 0 -12 1 8.75 5.53 0 -12 1 13.22 5.28 0 -13 1 5.78 5.44 0 -13 1 0.88 4.94 0 -14 1 1.39 5.41 0 -14 1 2.67 5.58 0 -15 1 6.49 5.93 0 -15 -2 6.13 6.31 0 -14 -2 0.76 5.53 0 -14 -2 6.71 5.63 0 -13 -2 4.72 5.20 0 -13 -2 13.00 6.00 0 -12 -2 20.06 5.94 0 -12 -2 24.07 5.84 0 -11 -2 26.18 5.73 0 -11 -2 18.42 5.13 0 -10 -2 35.31 5.85 0 -10 -2 38.44 5.92 0 -10 -2 37.45 8.65 0 -9 -2 564.47 28.53 0 -9 -2 566.71 31.51 0 -9 -2 511.70 33.32 0 -9 -2 562.84 27.88 0 -9 -2 553.93 30.25 0 -8 -2 25.35 6.00 0 -8 -2 32.98 4.81 0 -8 -2 32.76 4.33 0 -8 -2 27.97 4.37 0 -8 -2 32.13 4.29 0 -7 -2 91.98 7.01 0 -7 -2 73.96 6.22 0 -7 -2 91.86 9.21 0 -7 -2 91.25 7.38 0 -7 -2 83.93 6.65 0 -6 -2 310.05 17.38 0 -6 -2 306.55 16.39 0 -6 -2 321.38 18.18 0 -6 -2 328.52 16.21 0 -5 -2 189.38 10.71 0 -5 -2 179.22 11.11 0 -4 -2 411.03 22.04 0 -4 -2 398.17 22.86 0 -4 -2 419.93 21.15 0 -3 -2 208.62 10.43 0 -3 -2 196.86 12.37 0 -2 -2 8.18 2.18 0 -2 -2 3.91 1.06 0 -1 -2 241.48 10.49 0 -1 -2 182.88 11.15 0 -1 -2 226.57 12.04 0 0 -2 3189.09 152.07 0 0 -2 3269.86 143.21 0 0 2 2932.23 158.02 0 -1 2 240.05 13.03 0 1 -2 259.42 12.26 0 -1 2 240.90 12.35 0 2 -2 4.78 1.02 0 -2 2 5.61 1.02 0 -2 2 5.96 1.28 0 3 -2 204.88 10.23 0 -3 2 202.30 10.97 0 -3 2 208.38 11.70 0 -4 2 372.20 21.07 0 4 -2 376.95 18.60 0 -4 2 388.09 20.17 0 -4 2 406.27 20.33 0 5 -2 174.31 9.23 0 -5 2 165.77 10.35 0 -5 2 169.45 10.51 0 -5 2 177.11 10.92 0 -6 2 282.86 17.15 0 -6 2 321.71 18.15 0 6 -2 311.87 15.64 0 -6 2 306.37 15.37 0 -6 2 304.38 17.72 0 -7 2 86.69 6.35 0 -7 2 100.02 8.48 0 -7 2 87.63 7.32 0 -7 2 76.47 7.45 0 7 -2 96.24 6.37 0 8 -2 33.14 3.84 0 -8 2 25.55 4.74 0 -8 2 37.34 4.23 0 -8 2 34.14 5.85 0 -8 2 22.61 4.56 0 -9 2 516.04 28.51 0 -9 2 503.34 29.52 0 -10 2 28.83 5.57 0 -10 2 28.60 5.48 0 -11 2 26.76 5.85 0 -11 2 20.72 5.56 0 -12 2 24.64 6.30 0 -12 2 27.80 6.52 0 -13 2 13.21 6.18 0 -13 2 16.70 6.25 0 -14 2 4.43 5.98 0 -14 2 12.09 6.47 0 -15 2 -5.57 5.53 0 -15 -3 10.99 6.79 0 -14 -3 -0.40 5.39 0 -14 -3 -4.01 4.86 0 -13 -3 5.72 4.59 0 -13 -3 5.33 5.07 0 -12 -3 5.94 4.73 0 -12 -3 4.81 4.76 0 -11 -3 323.54 20.45 0 -11 -3 300.55 19.47 0 -10 -3 46.39 6.12 0 -10 -3 53.97 6.85 0 -10 -3 51.02 6.29 0 -10 -3 35.60 8.83 0 -9 -3 67.97 7.09 0 -9 -3 82.49 10.26 0 -9 -3 70.26 6.68 0 -9 -3 77.25 6.60 0 -9 -3 50.85 6.39 0 -8 -3 3.75 4.17 0 -8 -3 12.32 3.65 0 -8 -3 10.90 3.21 0 -8 -3 12.63 3.32 0 -8 -3 16.89 3.64 0 -7 -3 194.91 11.38 0 -7 -3 196.85 11.17 0 -6 -3 417.03 25.48 0 -6 -3 428.88 22.72 0 -6 -3 435.01 23.69 0 -5 -3 1.58 1.72 0 -5 -3 2.10 1.68 0 -5 -3 2.53 1.77 0 -5 -3 3.83 2.96 0 -5 -3 1.97 1.64 0 -4 -3 131.28 10.07 0 -4 -3 136.58 7.84 0 -4 -3 136.56 7.68 0 -3 -3 2158.12 98.40 0 -3 -3 2118.82 106.39 0 -2 -3 1.59 1.00 0 -2 -3 2.00 1.16 0 -2 -3 -0.52 1.72 0 1 3 824.81 42.79 0 -1 -3 848.71 38.73 0 -1 -3 813.85 42.09 0 0 -3 1.36 0.97 0 0 -3 3.36 1.23 0 0 3 -0.15 1.29 0 -1 3 848.08 41.39 0 1 -3 757.84 38.36 0 -2 3 5.46 1.12 0 -2 3 5.15 1.46 0 2 -3 11.17 1.73 0 -3 3 2154.63 110.44 0 -3 3 2195.66 106.06 0 3 -3 2189.12 99.91 0 -3 3 2167.95 105.86 0 -4 3 125.67 8.63 0 4 -3 136.55 7.56 0 -4 3 142.82 8.49 0 -4 3 137.16 8.11 0 5 -3 4.52 1.56 0 -5 3 3.28 1.91 0 -5 3 2.67 1.75 0 -5 3 3.03 2.12 0 -6 3 412.42 22.92 0 6 -3 439.38 20.50 0 6 -3 424.11 20.92 0 -6 3 420.94 23.09 0 -6 3 406.79 23.87 0 -7 3 333.24 19.08 0 7 -3 332.36 16.67 0 -7 3 303.53 18.39 0 -7 3 320.34 19.30 0 7 -3 307.63 16.14 0 8 -3 14.47 3.00 0 -8 3 12.10 3.70 0 -8 3 13.42 4.63 0 8 -3 21.89 3.29 0 -8 3 24.10 4.50 0 -9 3 60.50 7.12 0 -9 3 63.39 7.10 0 -10 3 44.78 6.58 0 -10 3 51.95 7.11 0 -11 3 273.10 19.56 0 -11 3 306.65 19.42 0 -12 3 4.35 4.68 0 -12 3 1.55 4.77 0 -13 3 -2.56 4.57 0 -13 3 2.57 5.28 0 -14 3 -5.01 4.86 0 -14 3 4.58 5.97 0 -15 3 9.30 7.00 0 -14 -4 1.92 5.32 0 -13 -4 31.67 7.02 0 -13 -4 22.97 6.39 0 -12 -4 2.41 4.66 0 -12 -4 -1.65 4.40 0 -11 -4 14.18 4.84 0 -11 -4 14.42 4.65 0 -10 -4 38.72 5.79 0 -10 -4 30.24 5.20 0 -10 -4 28.05 5.39 0 -10 -4 18.44 7.29 0 -10 -4 30.39 5.41 0 -9 -4 547.75 30.15 0 -9 -4 591.04 28.52 0 -9 -4 541.68 31.32 0 -9 -4 560.60 28.98 0 -8 -4 19.51 3.82 0 -8 -4 2.75 1.82 0 -8 -4 10.23 4.96 0 -8 -4 19.96 3.78 0 -8 -4 1.82 1.66 0 -7 -4 18.72 3.19 0 -7 -4 24.37 3.58 0 -7 -4 26.08 6.19 0 -7 -4 15.73 3.03 0 -7 -4 27.54 3.86 0 -6 -4 -0.02 3.41 0 -6 -4 2.35 2.06 0 -6 -4 1.22 1.80 0 -6 -4 1.49 1.99 0 -6 -4 4.86 2.09 0 -5 -4 29.84 3.42 0 -5 -4 30.45 3.51 0 -5 -4 37.06 5.77 0 -4 -4 849.68 51.52 0 -4 -4 1076.27 47.59 0 -4 -4 1066.07 46.46 0 -4 -4 1064.66 53.04 0 -3 -4 1728.63 87.33 0 -3 -4 1681.73 86.82 0 -3 -4 1741.61 77.94 0 -3 -4 1734.26 79.77 0 -2 -4 252.16 15.47 0 -2 -4 257.33 13.08 0 -1 -4 1807.16 81.07 0 1 4 1771.28 90.08 0 -1 -4 1676.77 86.99 0 0 4 508.67 28.39 0 0 -4 513.61 25.57 0 0 -4 511.77 26.95 0 1 -4 1505.69 76.27 0 -1 4 1752.00 83.16 0 -2 4 268.94 13.88 0 -2 4 255.41 14.79 0 2 -4 278.71 14.27 0 -3 4 1674.33 83.31 0 -3 4 1732.65 83.43 0 -3 4 1666.78 86.97 0 3 -4 1745.74 79.02 0 -4 4 1084.90 56.34 0 4 -4 1075.14 50.70 0 -4 4 1098.72 54.03 0 -4 4 1072.44 53.70 0 5 -4 29.52 3.24 0 -5 4 35.64 4.10 0 -5 4 35.25 4.15 0 -5 4 36.95 3.67 0 -6 4 0.55 2.20 0 -6 4 1.81 2.14 0 -6 4 0.50 2.06 0 6 -4 -0.11 1.67 0 6 -4 2.64 1.82 0 7 -4 30.04 3.48 0 -7 4 27.03 4.45 0 -7 4 25.19 4.18 0 -7 4 21.77 4.34 0 7 -4 29.28 3.46 0 -8 4 17.25 4.17 0 8 -4 24.21 3.43 0 -8 4 14.18 4.09 0 8 -4 20.12 3.43 0 -9 4 527.07 30.42 0 -9 4 505.67 29.01 0 -10 4 31.65 6.06 0 -10 4 23.17 5.47 0 -11 4 14.48 5.24 0 -11 4 9.33 5.19 0 -12 4 5.71 4.98 0 -12 4 15.93 6.01 0 -13 4 39.18 8.38 0 -13 4 35.69 7.44 0 -14 4 7.63 6.26 0 -14 4 8.45 6.38 0 -15 4 4.30 6.74 0 -13 -5 3.29 4.91 0 -12 -5 6.36 4.96 0 -12 -5 3.08 4.17 0 -11 -5 169.68 13.16 0 -11 -5 171.89 12.70 0 -10 -5 -6.94 4.56 0 -10 -5 1.20 3.70 0 -10 -5 0.48 3.40 0 -10 -5 -3.10 3.05 0 -10 -5 8.48 4.11 0 -9 -5 17.01 7.03 0 -9 -5 21.86 4.50 0 -9 -5 19.38 4.37 0 -8 -5 55.81 5.97 0 -8 -5 70.41 6.65 0 -8 -5 63.22 9.54 0 -8 -5 83.36 6.70 0 -8 -5 73.78 6.54 0 -7 -5 78.04 6.39 0 -7 -5 69.80 6.02 0 -7 -5 66.68 9.04 0 -6 -5 643.37 31.77 0 -6 -5 671.57 32.59 0 -6 -5 662.68 37.74 0 -5 -5 26.76 3.22 0 -5 -5 26.96 3.06 0 -5 -5 26.31 3.34 0 -5 -5 20.92 3.24 0 -5 -5 20.72 5.37 0 -4 -5 209.62 11.60 0 -4 -5 202.71 11.94 0 -4 -5 215.65 11.51 0 -4 -5 199.32 14.36 0 -4 -5 205.64 11.26 0 -3 -5 445.39 24.35 0 -3 -5 460.87 22.83 0 -3 -5 476.18 22.36 0 -3 -5 454.84 26.36 0 -2 -5 1049.32 50.10 0 -2 -5 1088.25 49.03 0 -2 -5 1054.93 54.96 0 2 5 1065.31 55.10 0 -1 -5 723.63 39.37 0 1 5 759.34 41.38 0 -1 -5 783.90 36.38 0 0 5 -1.34 2.01 0 0 -5 -0.27 1.20 0 1 -5 749.44 37.82 0 -1 5 793.14 40.52 0 2 -5 1053.22 52.10 0 -2 5 1090.34 56.18 0 -2 5 1113.37 53.77 0 -3 5 487.04 25.67 0 3 -5 474.38 23.76 0 -3 5 466.48 24.53 0 -3 5 455.93 23.98 0 -4 5 197.77 11.80 0 -4 5 197.85 12.40 0 4 -5 211.40 11.26 0 -4 5 191.06 11.19 0 5 -5 28.87 3.39 0 -5 5 30.36 3.90 0 -5 5 23.21 3.18 0 5 -5 29.11 3.25 0 -5 5 22.30 3.77 0 6 -5 627.74 30.70 0 -6 5 627.56 35.38 0 -6 5 644.43 34.01 0 -6 5 675.45 33.77 0 6 -5 649.58 31.48 0 -7 5 64.07 6.69 0 -7 5 70.55 6.48 0 7 -5 66.68 5.49 0 -7 5 70.94 6.78 0 7 -5 65.99 5.62 0 -8 5 82.44 8.00 0 8 -5 76.30 6.51 0 -8 5 81.74 7.83 0 -9 5 25.74 5.29 0 -9 5 20.12 5.20 0 -10 5 -4.76 3.28 0 -10 5 2.70 4.19 0 -11 5 166.55 13.90 0 -11 5 169.18 13.65 0 -12 5 1.70 5.01 0 -12 5 7.66 5.42 0 -13 5 -5.79 4.50 0 -13 5 -7.85 4.05 0 -14 5 1.87 6.21 0 -12 -6 4.05 4.32 0 -11 -6 -3.05 3.62 0 -11 -6 -0.20 6.34 0 -11 -6 -3.44 3.37 0 -10 -6 28.39 5.16 0 -10 -6 27.81 8.60 0 -10 -6 20.52 4.62 0 -9 -6 248.93 19.75 0 -9 -6 233.36 14.82 0 -9 -6 240.93 14.56 0 -8 -6 27.94 4.52 0 -8 -6 19.81 7.09 0 -8 -6 33.52 4.84 0 -7 -6 12.47 2.94 0 -7 -6 16.09 3.48 0 -7 -6 14.58 3.23 0 -7 -6 24.44 3.99 0 -7 -6 18.36 5.85 0 -6 -6 111.89 7.98 0 -6 -6 104.42 7.70 0 -6 -6 121.24 11.59 0 -6 -6 119.62 7.75 0 -6 -6 115.61 8.04 0 -5 -6 255.09 14.55 0 -5 -6 234.93 13.94 0 -5 -6 244.25 17.41 0 -5 -6 259.66 13.98 0 -5 -6 253.89 13.81 0 -4 -6 1736.29 79.00 0 -4 -6 1728.15 84.48 0 -4 -6 1766.24 80.92 0 -4 -6 1746.71 88.72 0 -4 -6 1673.20 88.08 0 -3 -6 156.49 9.42 0 3 6 151.63 9.71 0 -3 -6 150.68 11.74 0 -3 -6 166.65 9.28 0 -2 -6 3.59 1.96 0 2 6 0.37 1.88 0 -2 -6 4.63 1.96 0 -2 -6 2.89 2.90 0 -1 -6 4.05 2.00 0 -1 -6 2.46 1.69 0 -1 -6 3.31 2.25 0 1 6 2.61 2.85 0 0 -6 652.67 31.24 0 0 6 614.33 33.02 0 0 6 604.35 34.21 0 1 -6 -0.09 1.77 0 -1 6 -0.02 1.50 0 -1 6 1.22 1.36 0 -2 6 1.99 1.65 0 -2 6 3.53 1.77 0 -2 6 5.90 1.86 0 2 -6 1.93 2.31 0 -3 6 156.88 9.47 0 3 -6 157.64 9.93 0 -3 6 145.29 8.87 0 -3 6 147.30 9.79 0 -4 6 1705.86 84.09 0 -4 6 1685.38 87.67 0 -4 6 1622.00 83.65 0 4 -6 1730.59 79.96 0 4 -6 1771.52 78.24 0 -5 6 234.47 14.17 0 5 -6 258.01 14.07 0 -5 6 253.17 14.94 0 -5 6 253.88 15.62 0 5 -6 259.73 13.80 0 -6 6 121.08 8.36 0 -6 6 116.02 9.17 0 6 -6 113.22 7.85 0 6 -6 121.72 8.16 0 -6 6 119.00 8.80 0 7 -6 19.12 3.52 0 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_shelx_hkl_checksum 75697 _olex2_submission_special_instructions 'No special instructions were received'