data_CRYSTALS_cif _audit_creation_date 07-07-25 _audit_creation_method CRYSTALS_ver_12.39 _oxford_structure_analysis_title 'gao Aromat 120K 07-07' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 8.9981(4) _cell_length_b 13.9190(5) _cell_length_c 21.4328(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2684.34(18) _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P n 21 a ' _symmetry_space_group_name_Hall '?' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x+1/2,y+1/2,z+1/2' '-x,y+1/2,-z' 'x+1/2,y,-z+1/2' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C31 H26 Cl3 N1 S2 # Dc = 1.44 Fooo = 1208.00 Mu = 5.20 M = 583.04 # Found Formula = C31 H26 Cl3 N1 S2 # Dc = 1.44 FOOO = 1208.00 Mu = 5.20 M = 583.04 _chemical_formula_sum 'C31 H26 Cl3 N1 S2' _chemical_formula_moiety 'C31 H26 Cl3 N1 S2' _chemical_compound_source ? _chemical_formula_weight 583.04 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 120 _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_min 0.11 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_max 0.32 _exptl_crystal_density_diffrn 1.443 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1208 _exptl_absorpt_coefficient_mu 0.520 # Sheldrick geometric approximatio 0.92 0.94 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SORTAV (Blessing)' _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_T_max 0.94 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' _computing_data_collection 'COLLECT (Nonius BV, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1996)' _computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)' _computing_structure_refinement 'CRYSTALS (Betteridge et al 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 120 _diffrn_reflns_number 31357 _reflns_number_total 5006 _diffrn_reflns_av_R_equivalents 0.074 # Number of reflections with Friedels Law is 5006 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 3083 _diffrn_reflns_theta_min 4.162 _diffrn_reflns_theta_max 27.500 _diffrn_measured_fraction_theta_max 0.935 _diffrn_reflns_theta_full 25.025 _diffrn_measured_fraction_theta_full 0.957 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.57 _refine_diff_density_max 0.45 _refine_ls_number_reflns 4332 _refine_ls_number_restraints 1 _refine_ls_number_parameters 334 #_refine_ls_R_factor_ref 0.0303 _refine_ls_wR_factor_ref 0.0345 _refine_ls_goodness_of_fit_ref 0.9996 #_reflns_number_all 5006 _refine_ls_R_factor_all 0.0303 _refine_ls_wR_factor_all 0.0345 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>2.00u(I) _reflns_number_gt 4332 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_gt 0.0345 _refine_ls_shift/su_max 0.005887 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration 'unk' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.840 0.596 0.472 ; # Check this file using the IUCr facility at: # http://journals.iucr.org/services/cif/checking/checkfull.html # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. The figures have been sent by mail. ; _publ_contact_author_name 'Volker Enkelmann' _publ_contact_author_address ; Max-Planck-Institut f\"ur Polymerforschung Postfach 3148 D_55021 Mainz Germany ; _publ_contact_author_phone 'Int+6131 379133' _publ_contact_author_fax 'Int+6131 379100' _publ_contact_author_email 've@mpip-mainz.mpg.de' # Insert your own references if required - in alphabetical order _publ_section_references ; Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Blessing, SORTAV ( ) Nonius BV, COLLECT Software, (1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Sheldrick, G.M. (1986). SHELXS86. Program for the solution of crystal structures. Univ. of Gottingen, Federal Republic of Germany. Watkin D.J. (1994), Acta Cryst, A50, 411-437 Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens S1 S 0.27799(5) 0.33905(5) 0.29644(2) 0.0207 1.0000 Uani . . . . . . S2 S -0.58960(5) 0.61394(5) 0.30239(2) 0.0198 1.0000 Uani . . . . . . N82 N -0.24439(19) 0.35196(13) 0.46083(8) 0.0204 1.0000 Uani . . . . . . C57 C -0.4802(2) 0.53772(16) 0.34787(9) 0.0186 1.0000 Uani . . . . . . C66 C -0.0061(2) 0.40072(15) 0.32956(9) 0.0173 1.0000 Uani . . . . . . C67 C 0.2731(2) 0.24063(14) 0.40183(9) 0.0161 1.0000 Uani . . . . . . C64 C 0.1303(2) 0.28973(14) 0.39904(9) 0.0165 1.0000 Uani . . . . . . C65 C 0.1179(2) 0.34673(16) 0.34331(9) 0.0185 1.0000 Uani . . . . . . C59 C -0.3377(2) 0.41255(15) 0.42899(9) 0.0163 1.0000 Uani . . . . . . C54 C -0.7030(2) 0.54588(16) 0.40681(10) 0.0204 1.0000 Uani . . . . . . C63 C 0.0115(2) 0.28893(15) 0.44113(9) 0.0178 1.0000 Uani . . . . . . C49 C -0.7367(2) 0.60546(18) 0.35593(10) 0.0238 1.0000 Uani . . . . . . C61 C -0.1226(2) 0.39786(15) 0.37183(9) 0.0151 1.0000 Uani . . . . . . C70 C 0.5593(2) 0.16671(18) 0.39286(12) 0.0283 1.0000 Uani . . . . . . C58 C -0.4808(2) 0.44221(17) 0.44423(10) 0.0202 1.0000 Uani . . . . . . C71 C 0.4698(3) 0.14370(18) 0.44483(10) 0.0275 1.0000 Uani . . . . . . C60 C -0.2668(2) 0.44466(15) 0.37336(9) 0.0193 1.0000 Uani . . . . . . C56 C -0.33403(19) 0.50711(14) 0.33163(8) 0.0128 1.0000 Uani . . . . . . C53 C -0.8089(2) 0.53001(15) 0.45287(10) 0.0194 1.0000 Uani . . . . . . C75 C -0.1147(3) 0.41714(16) 0.58513(9) 0.0237 1.0000 Uani . . . . . . C72 C 0.3264(2) 0.18030(17) 0.44833(10) 0.0246 1.0000 Uani . . . . . . C68 C 0.3630(2) 0.26295(15) 0.35011(9) 0.0183 1.0000 Uani . . . . . . C73 C -0.2799(2) 0.30549(16) 0.51972(9) 0.0184 1.0000 Uani . . . . . . C50 C -0.8775(2) 0.64976(16) 0.34977(9) 0.0185 1.0000 Uani . . . . . . C51 C -0.9793(2) 0.63450(15) 0.39706(10) 0.0228 1.0000 Uani . . . . . . C55 C -0.5510(2) 0.50647(15) 0.40240(9) 0.0179 1.0000 Uani . . . . . . C74 C -0.2690(2) 0.37341(16) 0.57610(9) 0.0203 1.0000 Uani . . . . . . C62 C -0.1142(2) 0.34278(14) 0.42681(8) 0.0130 1.0000 Uani . . . . . . C52 C -0.9467(2) 0.57342(18) 0.44717(10) 0.0242 1.0000 Uani . . . . . . C78 C 0.0522(3) 0.6110(3) 0.69591(12) 0.0411 1.0000 Uani . . . . . . C69 C 0.5073(2) 0.22636(17) 0.34526(11) 0.0249 1.0000 Uani . . . . . . C76 C -0.1053(2) 0.48586(18) 0.63990(11) 0.0266 1.0000 Uani . . . . . . C77 C 0.0355(3) 0.54525(19) 0.63864(12) 0.0341 1.0000 Uani . . . . . . Cl48 Cl 0.42593(7) 0.44547(6) 0.67727(3) 0.0395 1.0000 Uani . . . . . . Cl80 Cl 0.21612(9) 0.29825(7) 0.71093(3) 0.0558 1.0000 Uani . . . . . . Cl81 Cl 0.31624(8) 0.31414(7) 0.58408(3) 0.0511 1.0000 Uani . . . . . . C79 C 0.3661(2) 0.3295(2) 0.66224(11) 0.0340 1.0000 Uani . . . . . . H661 H -0.0114 0.4374 0.2923 0.0159 1.0000 Uiso R . . . . . H631 H 0.0181 0.2518 0.4782 0.0116 1.0000 Uiso R . . . . . H701 H 0.6582 0.1431 0.3907 0.0374 1.0000 Uiso R . . . . . H581 H -0.5296 0.4178 0.4802 0.0201 1.0000 Uiso R . . . . . H711 H 0.5072 0.1020 0.4762 0.0254 1.0000 Uiso R . . . . . H561 H -0.2885 0.5269 0.2938 0.0105 1.0000 Uiso R . . . . . H531 H -0.7887 0.4884 0.4870 0.0281 1.0000 Uiso R . . . . . H751 H -0.0444 0.3670 0.5911 0.0247 1.0000 Uiso R . . . . . H752 H -0.0906 0.4518 0.5483 0.0247 1.0000 Uiso R . . . . . H721 H 0.2640 0.1637 0.4824 0.0230 1.0000 Uiso R . . . . . H731 H -0.3783 0.2812 0.5168 0.0212 1.0000 Uiso R . . . . . H732 H -0.2124 0.2537 0.5252 0.0212 1.0000 Uiso R . . . . . H501 H -0.8987 0.6904 0.3153 0.0310 1.0000 Uiso R . . . . . H511 H -1.0731 0.6655 0.3946 0.0237 1.0000 Uiso R . . . . . H741 H -0.2917 0.3373 0.6125 0.0207 1.0000 Uiso R . . . . . H742 H -0.3395 0.4237 0.5714 0.0207 1.0000 Uiso R . . . . . H521 H -1.0208 0.5626 0.4779 0.0194 1.0000 Uiso R . . . . . H781 H 0.1413 0.6473 0.6924 0.0418 1.0000 Uiso R . . . . . H782 H 0.0553 0.5735 0.7329 0.0418 1.0000 Uiso R . . . . . H783 H -0.0304 0.6534 0.6976 0.0418 1.0000 Uiso R . . . . . H691 H 0.5688 0.2403 0.3104 0.0183 1.0000 Uiso R . . . . . H761 H -0.1063 0.4491 0.6772 0.0288 1.0000 Uiso R . . . . . H762 H -0.1897 0.5268 0.6390 0.0288 1.0000 Uiso R . . . . . H771 H 0.1194 0.5039 0.6374 0.0426 1.0000 Uiso R . . . . . H772 H 0.0337 0.5838 0.6021 0.0426 1.0000 Uiso R . . . . . H791 H 0.4459 0.2869 0.6711 0.0310 1.0000 Uiso R . . . . . 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 S1 0.0191(2) 0.0273(3) 0.0157(2) 0.0003(2) 0.00151(17) 0.0017(2) S2 0.0203(2) 0.0231(3) 0.0161(2) 0.0048(2) -0.00217(18) 0.0031(2) N82 0.0230(8) 0.0238(10) 0.0145(8) 0.0036(7) 0.0029(6) -0.0024(8) C57 0.0183(9) 0.0220(11) 0.0155(9) 0.0054(7) -0.0009(7) 0.0003(9) C66 0.0222(9) 0.0173(10) 0.0124(8) -0.0084(7) 0.0022(8) -0.0034(8) C67 0.0238(9) 0.0115(9) 0.0131(8) -0.0049(7) 0.0015(7) 0.0000(8) C64 0.0191(9) 0.0096(9) 0.0207(10) 0.0046(7) 0.0043(7) -0.0038(7) C65 0.0185(8) 0.0225(11) 0.0145(8) 0.0060(8) 0.0026(7) -0.0080(8) C59 0.0176(9) 0.0193(10) 0.0121(8) -0.0031(7) -0.0049(7) -0.0004(8) C54 0.0128(8) 0.0207(11) 0.0277(11) 0.0000(8) -0.0038(8) -0.0025(8) C63 0.0205(9) 0.0127(10) 0.0204(10) 0.0072(7) -0.0040(8) -0.0025(8) C49 0.0161(8) 0.0325(12) 0.0228(9) -0.0032(9) 0.0003(8) -0.0007(9) C61 0.0118(8) 0.0197(10) 0.0138(8) -0.0050(7) 0.0021(6) -0.0035(7) C70 0.0175(9) 0.0309(14) 0.0366(13) -0.0045(10) 0.0040(9) 0.0106(9) C58 0.0201(9) 0.0195(10) 0.0211(9) -0.0005(8) -0.0071(8) -0.0040(9) C71 0.0337(11) 0.0290(13) 0.0198(10) 0.0063(9) -0.0015(9) 0.0065(10) C60 0.0262(9) 0.0139(10) 0.0177(9) 0.0013(8) 0.0007(8) -0.0081(9) C56 0.0121(7) 0.0118(9) 0.0144(8) 0.0031(7) 0.0003(7) -0.0027(7) C53 0.0180(9) 0.0142(10) 0.0261(10) -0.0074(8) -0.0040(8) 0.0011(8) C75 0.0356(11) 0.0276(12) 0.0077(8) -0.0017(8) 0.0017(8) 0.0023(10) C72 0.0221(9) 0.0335(13) 0.0181(9) 0.0030(9) -0.0049(8) -0.0035(9) C68 0.0234(9) 0.0194(10) 0.0123(8) -0.0003(7) 0.0050(7) 0.0004(8) C73 0.0189(8) 0.0220(10) 0.0143(9) -0.0016(8) 0.0032(7) 0.0049(8) C50 0.0193(8) 0.0255(11) 0.0107(8) -0.0038(8) -0.0050(7) 0.0052(8) C51 0.0214(8) 0.0133(11) 0.0336(11) -0.0080(8) -0.0048(8) -0.0077(8) C55 0.0204(9) 0.0109(9) 0.0222(9) -0.0052(8) 0.0004(8) -0.0075(7) C74 0.0274(10) 0.0225(11) 0.0110(8) 0.0041(8) 0.0071(8) -0.0070(9) C62 0.0152(7) 0.0152(9) 0.0085(7) 0.0047(7) -0.0008(6) -0.0019(8) C52 0.0195(10) 0.0368(13) 0.0163(9) 0.0027(9) -0.0078(8) -0.0018(9) C78 0.0481(14) 0.0453(16) 0.0300(12) 0.0015(12) 0.0046(11) -0.0087(15) C69 0.0206(10) 0.0320(13) 0.0222(10) 0.0002(9) 0.0001(8) -0.0055(9) C76 0.0245(10) 0.0334(13) 0.0219(11) -0.0028(9) -0.0042(9) 0.0056(9) C77 0.0414(13) 0.0334(14) 0.0276(12) -0.0122(10) 0.0039(10) -0.0111(11) Cl48 0.0354(3) 0.0391(4) 0.0441(4) -0.0099(3) 0.0095(3) -0.0146(3) Cl80 0.0572(4) 0.0759(6) 0.0342(4) 0.0115(4) 0.0093(3) -0.0325(4) Cl81 0.0481(4) 0.0775(6) 0.0276(3) -0.0143(3) 0.0124(3) -0.0318(4) C79 0.0248(10) 0.0459(16) 0.0314(12) 0.0224(12) 0.0015(9) 0.0023(11) _refine_ls_extinction_method 'None' _oxford_refine_ls_scale 0.4836(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 . C65 . 1.759(2) yes S1 . C68 . 1.741(2) yes S2 . C57 . 1.745(2) yes S2 . C49 . 1.756(2) yes N82 . C59 . 1.372(3) yes N82 . C73 . 1.454(3) yes N82 . C62 . 1.386(2) yes C57 . C56 . 1.426(3) yes C57 . C55 . 1.401(3) yes C66 . C65 . 1.377(3) yes C66 . C61 . 1.386(3) yes C66 . H661 . 0.950 no C67 . C64 . 1.457(3) yes C67 . C72 . 1.389(3) yes C67 . C68 . 1.407(3) yes C64 . C65 . 1.438(3) yes C64 . C63 . 1.398(3) yes C59 . C58 . 1.391(3) yes C59 . C60 . 1.424(3) yes C54 . C49 . 1.403(3) yes C54 . C53 . 1.390(3) yes C54 . C55 . 1.477(3) yes C63 . C62 . 1.391(3) yes C63 . H631 . 0.950 no C49 . C50 . 1.415(3) yes C61 . C60 . 1.452(3) yes C61 . C62 . 1.408(3) yes C70 . C71 . 1.412(3) yes C70 . C69 . 1.396(3) yes C70 . H701 . 0.950 no C58 . C55 . 1.415(3) yes C58 . H581 . 0.950 no C71 . C72 . 1.389(3) yes C71 . H711 . 0.950 no C60 . C56 . 1.386(3) yes C56 . H561 . 0.950 no C53 . C52 . 1.385(3) yes C53 . H531 . 0.950 no C75 . C74 . 1.528(3) yes C75 . C76 . 1.517(3) yes C75 . H751 . 0.950 no C75 . H752 . 0.950 no C72 . H721 . 0.950 no C68 . C69 . 1.399(3) yes C73 . C74 . 1.537(3) yes C73 . H731 . 0.950 no C73 . H732 . 0.950 no C50 . C51 . 1.382(3) yes C50 . H501 . 0.950 no C51 . C52 . 1.401(3) yes C51 . H511 . 0.950 no C74 . H741 . 0.950 no C74 . H742 . 0.950 no C52 . H521 . 0.950 no C78 . C77 . 1.539(4) yes C78 . H781 . 0.950 no C78 . H782 . 0.950 no C78 . H783 . 0.950 no C69 . H691 . 0.950 no C76 . C77 . 1.513(3) yes C76 . H761 . 0.950 no C76 . H762 . 0.950 no C77 . H771 . 0.950 no C77 . H772 . 0.950 no Cl48 . C79 . 1.732(3) yes Cl80 . C79 . 1.760(2) yes Cl81 . C79 . 1.747(3) yes C79 . H791 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C65 . S1 . C68 . 91.12(9) yes C57 . S2 . C49 . 91.11(10) yes C59 . N82 . C73 . 124.81(17) yes C59 . N82 . C62 . 108.21(16) yes C73 . N82 . C62 . 126.97(16) yes S2 . C57 . C56 . 124.46(15) yes S2 . C57 . C55 . 113.47(15) yes C56 . C57 . C55 . 122.06(18) yes C65 . C66 . C61 . 117.21(19) yes C65 . C66 . H661 . 120.970 no C61 . C66 . H661 . 121.810 no C64 . C67 . C72 . 128.15(18) yes C64 . C67 . C68 . 111.81(18) yes C72 . C67 . C68 . 120.01(19) yes C67 . C64 . C65 . 111.17(17) yes C67 . C64 . C63 . 130.08(18) yes C65 . C64 . C63 . 118.75(18) yes C64 . C65 . S1 . 112.16(15) yes C64 . C65 . C66 . 122.79(18) yes S1 . C65 . C66 . 125.05(15) yes N82 . C59 . C58 . 129.21(19) yes N82 . C59 . C60 . 109.56(18) yes C58 . C59 . C60 . 121.23(19) yes C49 . C54 . C53 . 119.85(18) yes C49 . C54 . C55 . 111.71(18) yes C53 . C54 . C55 . 128.43(19) yes C64 . C63 . C62 . 118.34(18) yes C64 . C63 . H631 . 119.800 no C62 . C63 . H631 . 121.858 no S2 . C49 . C54 . 112.63(15) yes S2 . C49 . C50 . 125.77(17) yes C54 . C49 . C50 . 121.56(18) yes C66 . C61 . C60 . 132.66(19) yes C66 . C61 . C62 . 121.45(18) yes C60 . C61 . C62 . 105.88(16) yes C71 . C70 . C69 . 121.3(2) yes C71 . C70 . H701 . 119.619 no C69 . C70 . H701 . 119.004 no C59 . C58 . C55 . 116.87(19) yes C59 . C58 . H581 . 120.792 no C55 . C58 . H581 . 122.282 no C70 . C71 . C72 . 119.3(2) yes C70 . C71 . H711 . 119.611 no C72 . C71 . H711 . 121.054 no C61 . C60 . C59 . 106.17(17) yes C61 . C60 . C56 . 131.06(18) yes C59 . C60 . C56 . 122.75(19) yes C57 . C56 . C60 . 115.64(17) yes C57 . C56 . H561 . 121.348 no C60 . C56 . H561 . 122.973 no C54 . C53 . C52 . 118.8(2) yes C54 . C53 . H531 . 120.810 no C52 . C53 . H531 . 120.330 no C74 . C75 . C76 . 113.57(18) yes C74 . C75 . H751 . 109.225 no C76 . C75 . H751 . 108.754 no C74 . C75 . H752 . 107.722 no C76 . C75 . H752 . 108.041 no H751 . C75 . H752 . 109.466 no C71 . C72 . C67 . 120.3(2) yes C71 . C72 . H721 . 120.087 no C67 . C72 . H721 . 119.656 no C67 . C68 . S1 . 113.70(15) yes C67 . C68 . C69 . 120.8(2) yes S1 . C68 . C69 . 125.48(16) yes N82 . C73 . C74 . 113.26(18) yes N82 . C73 . H731 . 107.841 no C74 . C73 . H731 . 109.260 no N82 . C73 . H732 . 107.741 no C74 . C73 . H732 . 109.212 no H731 . C73 . H732 . 109.467 no C49 . C50 . C51 . 117.22(19) yes C49 . C50 . H501 . 120.743 no C51 . C50 . H501 . 121.983 no C50 . C51 . C52 . 121.1(2) yes C50 . C51 . H511 . 118.599 no C52 . C51 . H511 . 120.254 no C54 . C55 . C58 . 127.43(19) yes C54 . C55 . C57 . 111.07(18) yes C58 . C55 . C57 . 121.45(19) yes C73 . C74 . C75 . 113.73(16) yes C73 . C74 . H741 . 107.780 no C75 . C74 . H741 . 107.612 no C73 . C74 . H742 . 109.100 no C75 . C74 . H742 . 109.078 no H741 . C74 . H742 . 109.467 no C61 . C62 . C63 . 121.45(17) yes C61 . C62 . N82 . 110.15(16) yes C63 . C62 . N82 . 128.39(17) yes C51 . C52 . C53 . 121.3(2) yes C51 . C52 . H521 . 118.824 no C53 . C52 . H521 . 119.863 no C77 . C78 . H781 . 109.596 no C77 . C78 . H782 . 109.984 no H781 . C78 . H782 . 109.476 no C77 . C78 . H783 . 108.817 no H781 . C78 . H783 . 109.477 no H782 . C78 . H783 . 109.476 no C68 . C69 . C70 . 118.3(2) yes C68 . C69 . H691 . 121.672 no C70 . C69 . H691 . 120.064 no C75 . C76 . C77 . 112.18(19) yes C75 . C76 . H761 . 108.151 no C77 . C76 . H761 . 108.502 no C75 . C76 . H762 . 108.518 no C77 . C76 . H762 . 109.978 no H761 . C76 . H762 . 109.467 no C78 . C77 . C76 . 113.1(2) yes C78 . C77 . H771 . 107.717 no C76 . C77 . H771 . 109.572 no C78 . C77 . H772 . 108.876 no C76 . C77 . H772 . 108.028 no H771 . C77 . H772 . 109.467 no Cl80 . C79 . Cl81 . 109.96(14) yes Cl80 . C79 . Cl48 . 110.99(16) yes Cl81 . C79 . Cl48 . 111.84(13) yes Cl80 . C79 . H791 . 107.826 no Cl81 . C79 . H791 . 108.077 no Cl48 . C79 . H791 . 108.001 no