# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_A1-290K _database_code_depnum_ccdc_archive 'CCDC 900429' #TrackingRef '13794_web_deposit_cif_file_0_AllaArakcheeva_1346952594.A1-290K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; 4-bromo-4'nitrobenzylidene aniline ; _chemical_name_common "4-bromo-4'nitrobenzylidene aniline" _chemical_formula_moiety 'C13 H9 Br1 N2 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C13 H9 Br1 N2 O2' _chemical_formula_weight 305.12 _chemical_melting_point 436 _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'A 1 2 1' _symmetry_space_group_name_Hall 'A 2y' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x,y+1/2,z+1/2 4 -x,y+1/2,-z+1/2 _cell_length_a 10.6408(9) _cell_length_b 16.2706(10) _cell_length_c 7.5669(7) _cell_angle_alpha 90 _cell_angle_beta 110.783(8) _cell_angle_gamma 90 _cell_volume 1224.83(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9117 _cell_measurement_theta_min 2.02 _cell_measurement_theta_max 26.26 _cell_measurement_temperature 290 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 3.229 _exptl_crystal_description irregular _exptl_crystal_size_max 0.01 _exptl_crystal_size_mid 0.005 _exptl_crystal_size_min 0.002 _exptl_crystal_size_rad ? _exptl_crystal_colour yellow _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 290 _diffrn_radiation_type synchrotron _diffrn_radiation_source synchrotron _diffrn_radiation_wavelength 0.7 _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device 'MAR research' _diffrn_measurement_device_type ? _diffrn_detector_area_resol_mean 'MAR345 IP' _diffrn_measurement_method ? _diffrn_reflns_number 9117 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 26.26 _diffrn_reflns_theta_full 26.26 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; The strong diffuse scattering points to a partially disordered crystal structure. The structure has been successfully refined using the average structural model obtained for the incommensurately modulated structure at 173 K. This model corresponds to split atomic positions for all atoms, and implies that the short-range ordering at room temperature is identical to that at 173 K. The average character of the atomic positions in the structure refined at 290 K is also confirmed by large ADP for most of atoms. There are two positions, a and b, of one molecule defined as a ridded unit in the structure model. The listed interatomic distances and angles correspond to one non-split molecule in the position a. The distances and angles between split molecules are missing. The torsion angles are impossible to be correctly selected between split molecules. Therefore, the torsion angles part is missing. Suspect C-H bonds indicated by Platon check are originated from the split atomic positions. ; _reflns_number_total 2557 _reflns_number_gt 1555 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0296 _refine_ls_wR_factor_gt 0.0302 _refine_ls_R_factor_all 0.0488 _refine_ls_wR_factor_ref 0.0312 _refine_ls_goodness_of_fit_ref 1.31 _refine_ls_goodness_of_fit_gt 1.66 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2557 _refine_ls_number_parameters 169 _refine_ls_number_restraints 44 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.0489 _refine_ls_shift/su_mean 0.0082 _refine_diff_density_max 0.28 _refine_diff_density_min -0.16 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 57.97(2) _refine_ls_abs_structure_details ; 1226 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.01(1) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Br -0.219 2.408 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection unknown _computing_cell_refinement unknown _computing_data_reduction unknown _computing_structure_solution unknown _computing_structure_refinement ? _computing_molecular_graphics unknown _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1a Br 0.5175(4) -0.499975 0.4965(8) Uani 0.0726(8) 4 0.5 d . . . C1a C 0.4973(4) -0.61648(18) 0.4912(9) Uani 0.0619(16) 4 0.5 d . . . C2a C 0.6087(5) -0.6670(2) 0.5840(9) Uani 0.060(3) 4 0.5 d . . . C3a C 0.5939(5) -0.7510(2) 0.5800(10) Uani 0.060(3) 4 0.5 d . . . C4a C 0.4682(6) -0.78610(19) 0.4838(11) Uani 0.045(3) 4 0.5 d . . . C5a C 0.3588(5) -0.7362(2) 0.3929(10) Uani 0.056(2) 4 0.5 d . . . C6a C 0.3739(5) -0.6511(2) 0.3969(10) Uani 0.077(4) 4 0.5 d . . . N1a N 0.4525(6) -0.8731(3) 0.4798(12) Uani 0.087(4) 4 0.5 d . . . C7a C 0.5555(6) -0.9196(3) 0.5208(10) Uani 0.074(3) 4 0.5 d . . . C8a C 0.5385(6) -1.0115(2) 0.5088(10) Uani 0.062(4) 4 0.5 d . . . C9a C 0.6490(6) -1.0615(2) 0.5478(10) Uani 0.080(3) 4 0.5 d . . . C10a C 0.6332(6) -1.1469(2) 0.5366(10) Uani 0.061(3) 4 0.5 d . . . C11a C 0.5054(7) -1.18137(19) 0.4858(11) Uani 0.0458(17) 4 0.5 d . . . C12a C 0.3940(6) -1.1311(2) 0.4464(10) Uani 0.098(4) 4 0.5 d . . . C13a C 0.4097(6) -1.0462(2) 0.4576(10) Uani 0.075(4) 4 0.5 d . . . N2a N 0.4896(8) -1.2678(2) 0.4745(12) Uani 0.071(3) 4 0.5 d . . . O1a O 0.3780(9) -1.2979(3) 0.4301(13) Uani 0.103(3) 4 0.5 d . . . O2a O 0.5877(10) -1.3120(3) 0.5092(13) Uani 0.111(4) 4 0.5 d . . . H2a H 0.6950(4) -0.642745 0.6499(8) Uiso 0.0726 4 0.5 d . . . H3a H 0.6698(4) -0.785554 0.6432(8) Uiso 0.0719 4 0.5 d . . . H5a H 0.2725(4) -0.760343 0.3269(8) Uiso 0.0674 4 0.5 d . . . H6a H 0.2980(4) -0.616675 0.3338(8) Uiso 0.0926 4 0.5 d . . . H7a H 0.6438(4) -0.896 0.5594(8) Uiso 0.0892 4 0.5 d . . . H9a H 0.7481(4) -1.034837 0.5871(8) Uiso 0.0958 4 0.5 d . . . H10a H 0.7106(4) -1.181829 0.5639(8) Uiso 0.0734 4 0.5 d . . . H12a H 0.3059(4) -1.154816 0.4114(8) Uiso 0.1173 4 0.5 d . . . H13a H 0.3324(4) -1.011229 0.4303(8) Uiso 0.0901 4 0.5 d . . . Br1b Br 0.0207(5) -0.74910(9) 0.0083(9) Uani 0.0726(12) 4 0.5 d . . . C1b C -0.0003(6) -0.8656(2) -0.0038(9) Uani 0.062(2) 4 0.5 d . . . C2b C 0.1101(6) -0.9165(3) 0.0115(10) Uani 0.060(4) 4 0.5 d . . . C3b C 0.0947(6) -1.0005(2) 0.0027(11) Uani 0.060(3) 4 0.5 d . . . C4b C -0.0305(7) -1.0351(2) -0.0213(12) Uani 0.045(4) 4 0.5 d . . . C5b C -0.1388(6) -0.9848(2) -0.0364(11) Uani 0.056(3) 4 0.5 d . . . C6b C -0.1232(6) -0.8998(2) -0.0275(10) Uani 0.077(5) 4 0.5 d . . . N1b N -0.0467(7) -1.1222(3) -0.0308(13) Uani 0.087(6) 4 0.5 d . . . C7b C 0.0561(7) -1.1688(3) 0.0283(11) Uani 0.074(4) 4 0.5 d . . . C8b C 0.0386(7) -1.2607(2) 0.0257(11) Uani 0.062(6) 4 0.5 d . . . C9b C 0.1491(7) -1.3108(3) 0.0943(11) Uani 0.080(4) 4 0.5 d . . . C10b C 0.1329(7) -1.3962(2) 0.0919(12) Uani 0.061(3) 4 0.5 d . . . C11b C 0.0047(8) -1.4304(2) 0.0200(12) Uani 0.046(2) 4 0.5 d . . . C12b C -0.1067(7) -1.3799(3) -0.0491(12) Uani 0.098(6) 4 0.5 d . . . C13b C -0.0906(7) -1.2951(3) -0.0468(11) Uani 0.075(5) 4 0.5 d . . . N2b N -0.0115(9) -1.5167(2) 0.0177(14) Uani 0.071(4) 4 0.5 d . . . O1b O -0.1235(10) -1.5466(3) -0.0450(16) Uani 0.103(4) 4 0.5 d . . . O2b O 0.0866(10) -1.5611(3) 0.0785(16) Uani 0.111(5) 4 0.5 d . . . H2b H 0.1960(5) -0.89257(9) 0.0281(9) Uiso 0.0726 4 0.5 d . . . H3b H 0.1698(5) -1.03534(9) 0.0129(9) Uiso 0.0719 4 0.5 d . . . H5b H -0.2248(5) -1.00865(9) -0.0531(9) Uiso 0.0674 4 0.5 d . . . H6b H -0.1984(5) -0.86503(9) -0.0380(9) Uiso 0.0926 4 0.5 d . . . H7b H 0.1447(5) -1.14540(9) 0.0745(9) Uiso 0.0892 4 0.5 d . . . H9b H 0.2485(5) -1.28436(9) 0.1501(9) Uiso 0.0958 4 0.5 d . . . H10b H 0.2103(5) -1.43123(9) 0.1399(9) Uiso 0.0734 4 0.5 d . . . H12b H -0.1951(5) -1.40349(9) -0.0987(9) Uiso 0.1173 4 0.5 d . . . H13b H -0.1679(5) -1.26000(9) -0.0947(9) Uiso 0.0901 4 0.5 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1a Br 0.0928(19) 0.04205(15) 0.0903(7) -0.0014(11) 0.0415(12) -0.0006(10) C1a C 0.087(3) 0.0388(15) 0.067(2) 0.00(3) 0.036(3) -0.001(18) C2a C 0.035(4) 0.049(3) 0.084(6) 0.001(3) 0.005(4) -0.002(3) C3a C 0.025(4) 0.034(3) 0.100(4) -0.027(3) -0.004(3) -0.010(3) C4a C 0.029(6) 0.030(2) 0.068(4) 0.014(2) 0.006(5) -0.001(4) C5a C 0.023(3) 0.042(3) 0.084(3) 0.014(3) -0.004(2) 0.010(2) C6a C 0.075(6) 0.058(4) 0.085(7) 0.021(4) 0.013(5) 0.006(4) N1a N 0.135(9) 0.037(2) 0.089(4) 0.008(3) 0.042(6) -0.011(4) C7a C 0.094(5) 0.039(3) 0.094(4) -0.022(3) 0.038(5) -0.003(4) C8a C 0.064(9) 0.062(5) 0.049(3) -0.029(4) 0.008(6) 0.008(5) C9a C 0.095(5) 0.040(3) 0.118(5) -0.011(3) 0.055(4) -0.010(3) C10a C 0.078(4) 0.028(2) 0.084(5) -0.007(3) 0.037(3) -0.012(2) C11a C 0.044(3) 0.035(2) 0.063(3) 0.007(6) 0.024(2) 0.008(4) C12a C 0.103(6) 0.083(7) 0.109(7) -0.048(5) 0.040(5) 0.004(5) C13a C 0.100(7) 0.047(6) 0.075(5) 0.010(5) 0.027(5) -0.003(4) N2a N 0.069(4) 0.065(3) 0.076(4) 0.008(6) 0.022(4) -0.004(3) O1a O 0.079(5) 0.043(3) 0.162(6) -0.002(3) 0.015(4) 0.019(3) O2a O 0.085(5) 0.077(5) 0.156(6) -0.006(4) 0.025(5) -0.019(4) Br1b Br 0.0923(19) 0.04206(16) 0.078(2) -0.0017(11) 0.0240(18) 0.0000(12) C1b C 0.087(3) 0.0388(15) 0.059(4) 0.00(3) 0.025(3) 0.00(3) C2b C 0.036(4) 0.049(3) 0.096(9) 0.001(3) 0.022(5) 0.002(4) C3b C 0.026(4) 0.034(3) 0.120(7) -0.026(3) 0.025(4) -0.007(4) C4b C 0.029(6) 0.030(2) 0.074(8) 0.015(2) 0.015(6) 0.011(4) C5b C 0.024(3) 0.042(3) 0.103(5) 0.014(3) 0.022(3) 0.001(3) C6b C 0.076(6) 0.058(4) 0.104(10) 0.021(4) 0.041(7) 0.008(5) N1b N 0.136(9) 0.037(2) 0.096(10) 0.008(3) 0.053(9) 0.017(4) C7b C 0.094(6) 0.039(3) 0.088(8) -0.023(3) 0.029(6) -0.012(4) C8b C 0.065(9) 0.062(5) 0.070(10) -0.029(4) 0.038(9) -0.028(6) C9b C 0.094(5) 0.041(3) 0.089(8) -0.011(3) 0.012(6) 0.003(4) C10b C 0.078(4) 0.029(2) 0.071(7) -0.007(3) 0.018(4) 0.008(3) C11b C 0.043(3) 0.035(2) 0.052(5) 0.007(7) 0.007(3) -0.003(6) C12b C 0.103(6) 0.083(7) 0.105(11) -0.049(5) 0.034(7) -0.037(6) C13b C 0.100(7) 0.047(6) 0.086(9) 0.010(5) 0.043(7) 0.010(5) N2b N 0.069(5) 0.065(3) 0.079(7) 0.008(6) 0.027(5) 0.010(5) O1b O 0.080(5) 0.043(3) 0.183(9) -0.002(3) 0.045(6) -0.019(4) O2b O 0.085(5) 0.077(5) 0.164(10) -0.006(4) 0.038(6) 0.016(5) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Br1a C1a . . 1.907(3) yes Br1a C2a . . 2.882(4) yes Br1a C6a . . 2.852(4) yes Br1a O2a . 1_565 3.142(5) yes Br1a H2a . . 2.959(3) yes Br1a H6a . . 2.922(4) yes C1a C2a . . 1.408(6) yes C1a C3a . . 2.411(5) yes C1a C4a . . 2.775(4) yes C1a C5a . . 2.396(5) yes C1a C6a . . 1.373(6) yes C1a H2a . . 2.064(6) yes C1a H3a . . 3.280(4) yes C1a H5a . . 3.261(5) yes C1a H6a . . 2.031(6) yes C2a C3a . . 1.376(5) yes C2a C4a . . 2.401(6) yes C2a C5a . . 2.776(7) yes C2a C6a . . 2.409(7) yes C2a H2a . . 0.960(6) yes C2a H3a . . 2.035(4) yes C2a H6a . . 3.278(6) yes C3a C4a . . 1.397(7) yes C3a C5a . . 2.410(7) yes C3a C6a . . 2.782(6) yes C3a N1a . . 2.444(6) yes C3a C7a . . 2.786(6) yes C3a H2a . . 2.034(5) yes C3a H3a . . 0.960(6) yes C3a H5a . . 3.277(6) yes C3a H7a . . 2.435(4) yes C4a C5a . . 1.385(6) yes C4a C6a . . 2.407(5) yes C4a N1a . . 1.425(5) yes C4a C7a . . 2.340(6) yes C4a H2a . . 3.270(5) yes C4a H3a . . 2.054(6) yes C4a H5a . . 2.042(6) yes C4a H6a . . 3.273(4) yes C4a H7a . . 2.501(5) yes C5a C6a . . 1.393(5) yes C5a N1a . . 2.434(6) yes C5a H3a . . 3.276(6) yes C5a H5a . . 0.960(6) yes C5a H6a . . 2.049(4) yes C6a H2a . . 3.273(6) yes C6a H5a . . 2.049(4) yes C6a H6a . . 0.960(5) yes N1a C7a . . 1.276(8) yes N1a C8a . . 2.411(6) yes N1a C13a . . 2.847(6) yes N1a H3a . . 2.622(6) yes N1a H5a . . 2.608(6) yes N1a H7a . . 1.943(7) yes N1a H13a . . 2.546(5) yes C7a C8a . . 1.505(6) yes C7a C9a . . 2.493(6) yes C7a C13a . . 2.520(7) yes C7a H3a . . 2.509(5) yes C7a H7a . . 0.960(7) yes C7a H9a . . 2.690(6) yes C7a H13a . . 2.678(6) yes C8a C9a . . 1.372(8) yes C8a C10a . . 2.400(6) yes C8a C11a . . 2.783(5) yes C8a C12a . . 2.420(7) yes C8a C13a . . 1.403(8) yes C8a H7a . . 2.152(5) yes C8a H9a . . 2.128(7) yes C8a H10a . . 3.265(5) yes C8a H12a . . 3.288(6) yes C8a H13a . . 2.059(7) yes C9a C10a . . 1.399(5) yes C9a C11a . . 2.418(7) yes C9a C12a . . 2.785(8) yes C9a C13a . . 2.404(9) yes C9a H7a . . 2.695(4) yes C9a H9a . . 1.080(7) yes C9a H10a . . 2.055(4) yes C9a H13a . . 3.268(7) yes C10a C11a . . 1.393(9) yes C10a C12a . . 2.404(9) yes C10a C13a . . 2.774(8) yes C10a N2a . . 2.431(7) yes C10a O2a . . 2.724(6) yes C10a H9a . . 2.153(5) yes C10a H10a . . 0.960(7) yes C10a H12a . . 3.272(8) yes C11a C12a . . 1.383(9) yes C11a C13a . . 2.402(6) yes C11a N2a . . 1.415(5) yes C11a O1a . . 2.281(8) yes C11a O2a . . 2.281(7) yes C11a H10a . . 2.049(9) yes C11a H12a . . 2.040(8) yes C11a H13a . . 3.268(5) yes C12a C13a . . 1.391(6) yes C12a N2a . . 2.423(7) yes C12a O1a . . 2.719(6) yes C12a H10a . . 3.270(8) yes C12a H12a . . 0.960(7) yes C12a H13a . . 2.048(5) yes C12a H7b . . 3.117(8) yes C13a H12a . . 2.048(5) yes C13a H13a . . 0.960(7) yes N2a O1a . . 1.217(12) yes N2a O2a . . 1.217(11) yes N2a H10a . . 2.610(8) yes N2a H12a . . 2.601(7) yes N2a H9b . . 2.866(9) yes O1a O2a . . 2.108(14) yes O1a H12a . . 2.439(5) yes O1a C9b . . 2.836(10) yes O1a H9b . . 2.089(10) yes O1a H10b . . 3.152(8) yes O2a H10a . . 2.446(7) yes H2a H3a . . 2.3376(7) yes H2a O1b . 1_666 2.888(9) yes H3a H7a . . 1.893(3) yes H5a H6a . . 2.3517(7) yes H5a Br1b . . 2.905(6) yes H5a H2b . . 3.017(6) yes H7a H9a . . 2.493(3) yes H9a H10a . . 2.4208(9) yes H12a H13a . . 2.3514(6) yes H12a C7b . . 3.171(8) yes H12a H7b . . 2.523(8) yes H12a H9b . . 2.805(6) yes H13a H3b . . 3.040(8) yes Br1b C1b . . 1.907(4) yes Br1b C2b . . 2.882(5) yes Br1b C6b . . 2.852(6) yes Br1b H2b . . 2.959(5) yes Br1b H6b . . 2.922(6) yes C1b C2b . . 1.408(8) yes C1b C3b . . 2.411(6) yes C1b C4b . . 2.775(5) yes C1b C5b . . 2.396(7) yes C1b C6b . . 1.373(9) yes C1b H2b . . 2.064(8) yes C1b H3b . . 3.280(6) yes C1b H5b . . 3.261(6) yes C1b H6b . . 2.031(9) yes C2b C3b . . 1.376(6) yes C2b C4b . . 2.401(7) yes C2b C5b . . 2.776(9) yes C2b C6b . . 2.409(10) yes C2b H2b . . 0.960(8) yes C2b H3b . . 2.035(5) yes C2b H6b . . 3.278(9) yes C3b C4b . . 1.397(9) yes C3b C5b . . 2.410(10) yes C3b C6b . . 2.782(9) yes C3b N1b . . 2.444(8) yes C3b C7b . . 2.786(6) yes C3b H2b . . 2.034(6) yes C3b H3b . . 0.960(8) yes C3b H5b . . 3.277(9) yes C3b H7b . . 2.435(5) yes C4b C5b . . 1.385(9) yes C4b C6b . . 2.407(6) yes C4b N1b . . 1.425(6) yes C4b C7b . . 2.340(6) yes C4b H2b . . 3.270(7) yes C4b H3b . . 2.054(9) yes C4b H5b . . 2.042(9) yes C4b H6b . . 3.273(6) yes C4b H7b . . 2.501(6) yes C5b C6b . . 1.393(5) yes C5b N1b . . 2.434(7) yes C5b H3b . . 3.276(9) yes C5b H5b . . 0.960(9) yes C5b H6b . . 2.049(5) yes C6b H2b . . 3.273(9) yes C6b H5b . . 2.049(6) yes C6b H6b . . 0.960(8) yes N1b C7b . . 1.276(8) yes N1b C8b . . 2.411(6) yes N1b C13b . . 2.847(6) yes N1b H3b . . 2.622(8) yes N1b H5b . . 2.608(8) yes N1b H7b . . 1.943(8) yes N1b H13b . . 2.546(6) yes C7b C8b . . 1.505(6) yes C7b C9b . . 2.493(7) yes C7b C13b . . 2.520(8) yes C7b H3b . . 2.509(7) yes C7b H7b . . 0.960(8) yes C7b H9b . . 2.690(7) yes C7b H13b . . 2.678(7) yes C8b C9b . . 1.372(8) yes C8b C10b . . 2.400(6) yes C8b C11b . . 2.783(5) yes C8b C12b . . 2.420(7) yes C8b C13b . . 1.403(9) yes C8b H7b . . 2.152(6) yes C8b H9b . . 2.128(8) yes C8b H10b . . 3.265(6) yes C8b H12b . . 3.288(7) yes C8b H13b . . 2.059(8) yes C9b C10b . . 1.399(6) yes C9b C11b . . 2.418(8) yes C9b C12b . . 2.785(9) yes C9b C13b . . 2.404(9) yes C9b H7b . . 2.695(5) yes C9b H9b . . 1.080(8) yes C9b H10b . . 2.055(5) yes C9b H13b . . 3.268(8) yes C10b C11b . . 1.393(10) yes C10b C12b . . 2.404(10) yes C10b C13b . . 2.774(8) yes C10b N2b . . 2.431(8) yes C10b O2b . . 2.724(7) yes C10b H9b . . 2.153(6) yes C10b H10b . . 0.960(7) yes C10b H12b . . 3.272(9) yes C11b C12b . . 1.383(9) yes C11b C13b . . 2.402(6) yes C11b N2b . . 1.415(5) yes C11b O1b . . 2.281(9) yes C11b O2b . . 2.281(7) yes C11b H10b . . 2.049(9) yes C11b H12b . . 2.040(9) yes C11b H13b . . 3.268(6) yes C12b C13b . . 1.391(6) yes C12b N2b . . 2.423(7) yes C12b O1b . . 2.719(6) yes C12b H10b . . 3.270(9) yes C12b H12b . . 0.960(8) yes C12b H13b . . 2.048(5) yes C13b H12b . . 2.048(6) yes C13b H13b . . 0.960(7) yes N2b O1b . . 1.217(12) yes N2b O2b . . 1.217(11) yes N2b H10b . . 2.610(9) yes N2b H12b . . 2.601(8) yes O1b O2b . . 2.108(14) yes O1b H12b . . 2.439(5) yes O2b H10b . . 2.446(7) yes H2b H3b . . 2.338(2) yes H3b H7b . . 1.893(4) yes H5b H6b . . 2.352(2) yes H7b H9b . . 2.493(4) yes H9b H10b . . 2.421(2) yes H12b H13b . . 2.351(2) yes 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1a Br1a C2a . . . 25.03(16) yes C1a Br1a C6a . . . 24.66(16) yes C1a Br1a H2a . . . 43.89(15) yes C1a Br1a H6a . . . 43.75(15) yes C2a Br1a C6a . . . 49.68(13) yes C2a Br1a H2a . . . 18.86(11) yes C2a Br1a H6a . . . 68.78(11) yes C6a Br1a H2a . . . 68.54(11) yes C6a Br1a H6a . . . 19.09(11) yes H2a Br1a H6a . . . 87.64(8) yes Br1a C1a C2a . . . 120.0(3) yes Br1a C1a C3a . . . 149.7(3) yes Br1a C1a C4a . . . 179.9(3) yes Br1a C1a C5a . . . 150.1(3) yes Br1a C1a C6a . . . 119.9(3) yes Br1a C1a H2a . . . 96.3(2) yes Br1a C1a H3a . . . 141.4(2) yes Br1a C1a H5a . . . 141.6(2) yes Br1a C1a H6a . . . 95.77(19) yes C2a C1a C3a . . . 29.6(2) yes C2a C1a C4a . . . 59.9(2) yes C2a C1a C5a . . . 89.8(2) yes C2a C1a C6a . . . 120.0(3) yes C2a C1a H2a . . . 23.75(19) yes C2a C1a H3a . . . 21.4(2) yes C2a C1a H5a . . . 98.4(2) yes C2a C1a H6a . . . 144.2(3) yes C3a C1a C4a . . . 30.23(16) yes C3a C1a C5a . . . 60.17(17) yes C3a C1a C6a . . . 90.4(2) yes C3a C1a H2a . . . 53.40(14) yes C3a C1a H3a . . . 8.29(13) yes C3a C1a H5a . . . 68.71(15) yes C3a C1a H6a . . . 114.54(18) yes C4a C1a C5a . . . 29.94(16) yes C4a C1a C6a . . . 60.1(2) yes C4a C1a H2a . . . 83.63(15) yes C4a C1a H3a . . . 38.52(13) yes C4a C1a H5a . . . 38.49(13) yes C4a C1a H6a . . . 84.32(16) yes C5a C1a C6a . . . 30.2(2) yes C5a C1a H2a . . . 113.57(17) yes C5a C1a H3a . . . 68.46(14) yes C5a C1a H5a . . . 8.54(12) yes C5a C1a H6a . . . 54.37(14) yes C6a C1a H2a . . . 143.8(3) yes C6a C1a H3a . . . 98.7(2) yes C6a C1a H5a . . . 21.65(18) yes C6a C1a H6a . . . 24.18(18) yes H2a C1a H3a . . . 45.11(9) yes H2a C1a H5a . . . 122.11(13) yes H2a C1a H6a . . . 167.94(16) yes H3a C1a H5a . . . 77.01(10) yes H3a C1a H6a . . . 122.84(14) yes H5a C1a H6a . . . 45.83(9) yes Br1a C2a C1a . . . 34.94(19) yes Br1a C2a C3a . . . 154.9(4) yes Br1a C2a C4a . . . 124.6(2) yes Br1a C2a C5a . . . 94.63(17) yes Br1a C2a C6a . . . 64.51(15) yes Br1a C2a H2a . . . 85.1(3) yes Br1a C2a H3a . . . 179.0(3) yes Br1a C2a H6a . . . 56.19(11) yes Br1a C2a C1a 2_656 . . 29.80(19) yes Br1a C2a C3a 2_656 . . 149.0(4) yes Br1a C2a C4a 2_656 . . 118.9(2) yes Br1a C2a C5a 2_656 . . 89.12(17) yes Br1a C2a C6a 2_656 . . 59.13(14) yes Br1a C2a H2a 2_656 . . 90.6(3) yes Br1a C2a H3a 2_656 . . 171.8(3) yes Br1a C2a H6a 2_656 . . 50.85(10) yes C1a C2a C3a . . . 119.9(4) yes C1a C2a C4a . . . 89.6(3) yes C1a C2a C5a . . . 59.7(2) yes C1a C2a C6a . . . 29.6(2) yes C1a C2a H2a . . . 120.0(4) yes C1a C2a H3a . . . 144.0(3) yes C1a C2a H6a . . . 21.25(18) yes C3a C2a C4a . . . 30.3(3) yes C3a C2a C5a . . . 60.2(3) yes C3a C2a C6a . . . 90.4(3) yes C3a C2a H2a . . . 120.0(4) yes C3a C2a H3a . . . 24.1(2) yes C3a C2a H6a . . . 98.7(3) yes C4a C2a C5a . . . 29.94(14) yes C4a C2a C6a . . . 60.06(18) yes C4a C2a H2a . . . 150.3(4) yes C4a C2a H3a . . . 54.41(18) yes C4a C2a H6a . . . 68.38(16) yes C5a C2a C6a . . . 30.12(13) yes C5a C2a H2a . . . 179.7(3) yes C5a C2a H3a . . . 84.35(19) yes C5a C2a H6a . . . 38.44(10) yes C6a C2a H2a . . . 149.6(3) yes C6a C2a H3a . . . 114.5(2) yes C6a C2a H6a . . . 8.32(9) yes H2a C2a H3a . . . 95.9(3) yes H2a C2a H6a . . . 141.3(3) yes H3a C2a H6a . . . 122.8(2) yes C1a C3a C2a . . . 30.4(2) yes C1a C3a C4a . . . 89.5(3) yes C1a C3a C5a . . . 59.62(17) yes C1a C3a C6a . . . 29.58(14) yes C1a C3a N1a . . . 119.8(3) yes C1a C3a C7a . . . 145.7(3) yes C1a C3a H2a . . . 54.53(16) yes C1a C3a H3a . . . 150.5(4) yes C1a C3a H5a . . . 68.01(15) yes C1a C3a H7a . . . 160.6(3) yes C1a C3a C2a 2_656 . . 28.8(2) yes C1a C3a C4a 2_656 . . 91.1(3) yes C1a C3a C5a 2_656 . . 61.30(17) yes C1a C3a C6a 2_656 . . 31.31(14) yes C1a C3a N1a 2_656 . . 121.4(3) yes C1a C3a C7a 2_656 . . 147.7(3) yes C1a C3a H2a 2_656 . . 52.91(16) yes C1a C3a H3a 2_656 . . 148.7(4) yes C1a C3a H5a 2_656 . . 69.68(15) yes C1a C3a H7a 2_656 . . 163.4(3) yes C2a C3a C4a . . . 119.9(4) yes C2a C3a C5a . . . 90.0(3) yes C2a C3a C6a . . . 60.0(3) yes C2a C3a N1a . . . 150.2(4) yes C2a C3a C7a . . . 172.5(6) yes C2a C3a H2a . . . 24.1(2) yes C2a C3a H3a . . . 120.1(5) yes C2a C3a H5a . . . 98.4(3) yes C2a C3a H7a . . . 159.8(5) yes C4a C3a C5a . . . 29.9(2) yes C4a C3a C6a . . . 59.9(2) yes C4a C3a N1a . . . 30.3(2) yes C4a C3a C7a . . . 57.0(2) yes C4a C3a H2a . . . 144.0(3) yes C4a C3a H3a . . . 120.1(4) yes C4a C3a H5a . . . 21.46(18) yes C4a C3a H7a . . . 76.2(2) yes C5a C3a C6a . . . 30.04(13) yes C5a C3a N1a . . . 60.18(18) yes C5a C3a C7a . . . 86.65(19) yes C5a C3a H2a . . . 114.1(2) yes C5a C3a H3a . . . 149.9(4) yes C5a C3a H5a . . . 8.40(9) yes C5a C3a H7a . . . 105.3(2) yes C6a C3a N1a . . . 90.2(2) yes C6a C3a C7a . . . 116.5(2) yes C6a C3a H2a . . . 84.10(18) yes C6a C3a H3a . . . 180 yes C6a C3a H5a . . . 38.44(11) yes C6a C3a H7a . . . 134.3(2) yes N1a C3a C7a . . . 27.24(18) yes N1a C3a H2a . . . 174.3(3) yes N1a C3a H3a . . . 89.7(3) yes N1a C3a H5a . . . 51.79(15) yes N1a C3a H7a . . . 46.93(18) yes C7a C3a H2a . . . 158.2(3) yes C7a C3a H3a . . . 63.5(3) yes C7a C3a H5a . . . 78.32(15) yes C7a C3a H7a . . . 19.75(16) yes H2a C3a H3a . . . 95.9(4) yes H2a C3a H5a . . . 122.5(2) yes H2a C3a H7a . . . 138.5(3) yes H3a C3a H5a . . . 141.5(3) yes H3a C3a H7a . . . 45.7(3) yes H5a C3a H7a . . . 97.13(17) yes C1a C4a C2a . . . 30.49(14) yes C1a C4a C3a . . . 60.3(2) yes C1a C4a C5a . . . 59.7(2) yes C1a C4a C6a . . . 29.66(15) yes C1a C4a N1a . . . 179.7(4) yes C1a C4a C7a . . . 152.2(3) yes C1a C4a H2a . . . 38.85(11) yes C1a C4a H3a . . . 84.16(16) yes C1a C4a H5a . . . 83.74(15) yes C1a C4a H6a . . . 38.13(11) yes C1a C4a H7a . . . 129.6(2) yes C2a C4a C3a . . . 29.8(2) yes C2a C4a C5a . . . 90.2(2) yes C2a C4a C6a . . . 60.15(17) yes C2a C4a N1a . . . 149.8(4) yes C2a C4a C7a . . . 122.4(3) yes C2a C4a H2a . . . 8.35(12) yes C2a C4a H3a . . . 53.67(15) yes C2a C4a H5a . . . 114.23(18) yes C2a C4a H6a . . . 68.62(14) yes C2a C4a H7a . . . 100.0(2) yes C3a C4a C5a . . . 120.0(3) yes C3a C4a C6a . . . 90.0(2) yes C3a C4a N1a . . . 120.0(4) yes C3a C4a C7a . . . 92.9(3) yes C3a C4a H2a . . . 21.45(19) yes C3a C4a H3a . . . 23.87(19) yes C3a C4a H5a . . . 144.0(3) yes C3a C4a H6a . . . 98.4(2) yes C3a C4a H7a . . . 70.9(3) yes C5a C4a C6a . . . 30.0(2) yes C5a C4a N1a . . . 120.0(4) yes C5a C4a C7a . . . 146.2(4) yes C5a C4a H2a . . . 98.5(2) yes C5a C4a H3a . . . 143.9(3) yes C5a C4a H5a . . . 24.0(2) yes C5a C4a H6a . . . 21.6(2) yes C5a C4a H7a . . . 163.8(5) yes C6a C4a N1a . . . 150.0(4) yes C6a C4a C7a . . . 171.5(5) yes C6a C4a H2a . . . 68.50(15) yes C6a C4a H3a . . . 113.8(2) yes C6a C4a H5a . . . 54.09(15) yes C6a C4a H6a . . . 8.48(13) yes C6a C4a H7a . . . 156.9(3) yes N1a C4a C7a . . . 28.2(3) yes N1a C4a H2a . . . 141.5(4) yes N1a C4a H3a . . . 96.1(3) yes N1a C4a H5a . . . 96.0(3) yes N1a C4a H6a . . . 141.6(4) yes N1a C4a H7a . . . 50.7(3) yes C7a C4a H2a . . . 114.1(2) yes C7a C4a H3a . . . 69.29(19) yes C7a C4a H5a . . . 122.7(2) yes C7a C4a H6a . . . 166.1(3) yes C7a C4a H7a . . . 22.56(16) yes H2a C4a H3a . . . 45.32(9) yes H2a C4a H5a . . . 122.59(14) yes H2a C4a H6a . . . 76.98(10) yes H2a C4a H7a . . . 91.87(18) yes H3a C4a H5a . . . 167.90(17) yes H3a C4a H6a . . . 122.30(15) yes H3a C4a H7a . . . 47.88(13) yes H5a C4a H6a . . . 45.61(10) yes H5a C4a H7a . . . 143.6(2) yes H6a C4a H7a . . . 163.4(3) yes C1a C5a C2a . . . 30.49(14) yes C1a C5a C3a . . . 60.21(17) yes C1a C5a C4a . . . 90.4(3) yes C1a C5a C6a . . . 29.7(2) yes C1a C5a N1a . . . 120.8(3) yes C1a C5a H3a . . . 68.66(15) yes C1a C5a H5a . . . 149.7(3) yes C1a C5a H6a . . . 53.68(16) yes C2a C5a C3a . . . 29.72(13) yes C2a C5a C4a . . . 59.9(3) yes C2a C5a C6a . . . 60.2(3) yes C2a C5a N1a . . . 90.3(2) yes C2a C5a H3a . . . 38.17(11) yes C2a C5a H5a . . . 179.8(4) yes C2a C5a H6a . . . 84.17(19) yes C3a C5a C4a . . . 30.1(2) yes C3a C5a C6a . . . 89.9(3) yes C3a C5a N1a . . . 60.61(19) yes C3a C5a H3a . . . 8.45(9) yes C3a C5a H5a . . . 150.1(3) yes C3a C5a H6a . . . 113.9(2) yes C4a C5a C6a . . . 120.1(4) yes C4a C5a N1a . . . 30.5(2) yes C4a C5a H3a . . . 21.7(2) yes C4a C5a H5a . . . 120.0(4) yes C4a C5a H6a . . . 144.0(4) yes C4a C5a C6a 2_656 . . 109.0(4) yes C4a C5a N1a 2_656 . . 41.65(18) yes C4a C5a H3a 2_656 . . 11.37(15) yes C4a C5a H5a 2_656 . . 130.9(3) yes C4a C5a H6a 2_656 . . 132.9(3) yes C5a C5a C6a 2_656 . . 84.1(3) yes C5a C5a N1a 2_656 . . 66.42(18) yes C5a C5a H3a 2_656 . . 14.31(8) yes C5a C5a H5a 2_656 . . 155.9(3) yes C5a C5a H6a 2_656 . . 108.1(2) yes C6a C5a N1a . . . 150.6(4) yes C6a C5a H3a . . . 98.4(3) yes C6a C5a H5a . . . 120.0(4) yes C6a C5a H6a . . . 24.0(2) yes N1a C5a H3a . . . 52.16(15) yes N1a C5a H5a . . . 89.5(3) yes N1a C5a H6a . . . 174.5(3) yes H3a C5a H5a . . . 141.7(3) yes H3a C5a H6a . . . 122.3(2) yes H5a C5a H6a . . . 96.0(3) yes Br1a C6a C1a . . . 35.40(18) yes Br1a C6a C2a . . . 65.81(16) yes Br1a C6a C3a . . . 95.45(18) yes Br1a C6a C4a . . . 125.6(2) yes Br1a C6a C5a . . . 155.5(4) yes Br1a C6a H2a . . . 57.27(11) yes Br1a C6a H5a . . . 179.4(2) yes Br1a C6a H6a . . . 84.6(3) yes C1a C6a C2a . . . 30.41(19) yes C1a C6a C3a . . . 60.1(2) yes C1a C6a C4a . . . 90.2(3) yes C1a C6a C5a . . . 120.1(4) yes C1a C6a H2a . . . 21.88(17) yes C1a C6a H5a . . . 144.0(3) yes C1a C6a H6a . . . 120.0(4) yes C2a C6a C3a . . . 29.65(14) yes C2a C6a C4a . . . 59.80(18) yes C2a C6a C5a . . . 89.7(3) yes C2a C6a H2a . . . 8.53(10) yes C2a C6a H5a . . . 113.6(2) yes C2a C6a H6a . . . 150.4(4) yes C3a C6a C4a . . . 30.15(16) yes C3a C6a C5a . . . 60.0(3) yes C3a C6a H2a . . . 38.18(11) yes C3a C6a H5a . . . 83.97(18) yes C3a C6a H6a . . . 180 yes C4a C6a C5a . . . 29.9(3) yes C4a C6a H2a . . . 68.33(16) yes C4a C6a H5a . . . 53.82(17) yes C4a C6a H6a . . . 149.8(4) yes C5a C6a H2a . . . 98.2(3) yes C5a C6a H5a . . . 24.0(2) yes C5a C6a H6a . . . 120.0(5) yes H2a C6a H5a . . . 122.15(19) yes H2a C6a H6a . . . 141.8(3) yes H5a C6a H6a . . . 96.0(4) yes C3a N1a C4a . . . 29.7(3) yes C3a N1a C5a . . . 59.21(19) yes C3a N1a C7a . . . 91.5(4) yes C3a N1a C8a . . . 124.0(3) yes C3a N1a C13a . . . 152.9(3) yes C3a N1a H3a . . . 21.48(13) yes C3a N1a H5a . . . 80.80(18) yes C3a N1a H7a . . . 66.3(2) yes C3a N1a H13a . . . 169.9(4) yes C4a N1a C5a . . . 29.5(3) yes C4a N1a C7a . . . 120.0(5) yes C4a N1a C8a . . . 152.7(5) yes C4a N1a C13a . . . 177.4(4) yes C4a N1a H3a . . . 51.2(3) yes C4a N1a H5a . . . 51.1(3) yes C4a N1a H7a . . . 94.7(4) yes C4a N1a H13a . . . 158.3(4) yes C5a N1a C7a . . . 147.4(5) yes C5a N1a C8a . . . 170.1(5) yes C5a N1a C13a . . . 147.9(3) yes C5a N1a H3a . . . 80.68(18) yes C5a N1a H5a . . . 21.59(13) yes C5a N1a H7a . . . 122.9(3) yes C5a N1a H13a . . . 129.2(3) yes C7a N1a C8a . . . 32.7(3) yes C7a N1a C13a . . . 62.2(3) yes C7a N1a H3a . . . 70.7(3) yes C7a N1a H5a . . . 163.2(7) yes C7a N1a H7a . . . 25.3(3) yes C7a N1a H13a . . . 81.7(3) yes C8a N1a C13a . . . 29.50(19) yes C8a N1a H3a . . . 102.8(2) yes C8a N1a H5a . . . 153.2(3) yes C8a N1a H7a . . . 58.07(19) yes C8a N1a H13a . . . 48.99(18) yes C13a N1a H3a . . . 131.4(2) yes C13a N1a H5a . . . 126.3(2) yes C13a N1a H7a . . . 87.6(2) yes C13a N1a H13a . . . 19.49(15) yes H3a N1a H5a . . . 102.28(17) yes H3a N1a H7a . . . 46.09(14) yes H3a N1a H13a . . . 149.5(2) yes H5a N1a H7a . . . 142.8(3) yes H5a N1a H13a . . . 107.7(2) yes H7a N1a H13a . . . 107.0(2) yes C3a C7a C4a . . . 30.06(17) yes C3a C7a N1a . . . 61.3(3) yes C3a C7a C8a . . . 174.6(5) yes C3a C7a C9a . . . 150.1(3) yes C3a C7a C13a . . . 151.7(3) yes C3a C7a H3a . . . 20.02(13) yes C3a C7a H7a . . . 59.0(3) yes C3a C7a H9a . . . 126.7(2) yes C3a C7a H13a . . . 130.9(3) yes C4a C7a N1a . . . 31.8(3) yes C4a C7a C8a . . . 151.8(4) yes C4a C7a C9a . . . 177.8(5) yes C4a C7a C13a . . . 123.0(3) yes C4a C7a H3a . . . 49.96(17) yes C4a C7a H7a . . . 88.2(3) yes C4a C7a H9a . . . 155.9(3) yes C4a C7a H13a . . . 102.0(2) yes N1a C7a C8a . . . 120.0(5) yes N1a C7a C9a . . . 148.4(4) yes N1a C7a C13a . . . 91.2(4) yes N1a C7a H3a . . . 80.6(3) yes N1a C7a H7a . . . 120.0(5) yes N1a C7a H9a . . . 172.0(4) yes N1a C7a H13a . . . 70.2(3) yes C8a C7a C9a . . . 28.5(3) yes C8a C7a C13a . . . 28.8(3) yes C8a C7a H3a . . . 156.7(4) yes C8a C7a H7a . . . 120.0(5) yes C8a C7a H9a . . . 52.1(3) yes C8a C7a H13a . . . 49.8(3) yes C9a C7a C13a . . . 57.3(2) yes C9a C7a H3a . . . 130.4(3) yes C9a C7a H7a . . . 91.5(4) yes C9a C7a H9a . . . 23.66(15) yes C9a C7a H13a . . . 78.31(19) yes C13a C7a H3a . . . 164.9(4) yes C13a C7a H7a . . . 148.8(4) yes C13a C7a H9a . . . 80.98(19) yes C13a C7a H13a . . . 21.00(14) yes N1a C8a C7a . . . 27.3(3) yes N1a C8a C9a . . . 147.3(4) yes N1a C8a C10a . . . 177.4(4) yes N1a C8a C11a . . . 152.4(3) yes N1a C8a C12a . . . 122.6(3) yes N1a C8a C13a . . . 92.7(3) yes N1a C8a H7a . . . 50.00(18) yes N1a C8a H9a . . . 121.2(2) yes N1a C8a H10a . . . 169.0(3) yes N1a C8a H12a . . . 114.3(3) yes N1a C8a H13a . . . 68.9(2) yes C7a C8a C9a . . . 120.0(5) yes C7a C8a C10a . . . 150.3(4) yes C7a C8a C11a . . . 179.7(4) yes C7a C8a C12a . . . 149.9(4) yes C7a C8a C13a . . . 120.0(5) yes C7a C8a H7a . . . 22.7(3) yes C7a C8a H9a . . . 93.9(3) yes C7a C8a H10a . . . 141.8(4) yes C7a C8a H12a . . . 141.5(4) yes C7a C8a H13a . . . 96.2(3) yes C9a C8a C10a . . . 30.3(3) yes C9a C8a C11a . . . 60.3(3) yes C9a C8a C12a . . . 90.1(3) yes C9a C8a C13a . . . 120.0(4) yes C9a C8a H7a . . . 97.3(4) yes C9a C8a H9a . . . 26.1(2) yes C9a C8a H10a . . . 21.8(2) yes C9a C8a H12a . . . 98.5(3) yes C9a C8a H13a . . . 143.8(3) yes C10a C8a C11a . . . 30.0(2) yes C10a C8a C12a . . . 59.8(2) yes C10a C8a C13a . . . 89.7(3) yes C10a C8a H7a . . . 127.6(3) yes C10a C8a H9a . . . 56.38(19) yes C10a C8a H10a . . . 8.54(16) yes C10a C8a H12a . . . 68.18(18) yes C10a C8a H13a . . . 113.5(2) yes C11a C8a C12a . . . 29.8(2) yes C11a C8a C13a . . . 59.7(3) yes C11a C8a H7a . . . 157.6(3) yes C11a C8a H9a . . . 86.4(2) yes C11a C8a H10a . . . 38.58(17) yes C11a C8a H12a . . . 38.15(17) yes C11a C8a H13a . . . 83.5(2) yes C12a C8a C13a . . . 29.9(2) yes C12a C8a H7a . . . 172.5(3) yes C12a C8a H9a . . . 116.2(2) yes C12a C8a H10a . . . 68.38(17) yes C12a C8a H12a . . . 8.35(15) yes C12a C8a H13a . . . 53.68(18) yes C13a C8a H7a . . . 142.7(4) yes C13a C8a H9a . . . 146.1(3) yes C13a C8a H10a . . . 98.2(3) yes C13a C8a H12a . . . 21.5(2) yes C13a C8a H13a . . . 23.8(2) yes C7a C9a C8a . . . 31.5(2) yes C7a C9a C10a . . . 151.6(5) yes C7a C9a C11a . . . 121.7(3) yes C7a C9a C12a . . . 91.9(2) yes C7a C9a C13a . . . 61.9(2) yes C7a C9a H7a . . . 20.86(16) yes C7a C9a H9a . . . 88.5(3) yes C7a C9a H10a . . . 175.4(3) yes C7a C9a H13a . . . 53.37(17) yes C8a C9a C10a . . . 120.0(5) yes C8a C9a C11a . . . 90.1(4) yes C8a C9a C12a . . . 60.3(3) yes C8a C9a C13a . . . 30.4(3) yes C8a C9a H7a . . . 52.4(2) yes C8a C9a H9a . . . 120.0(4) yes C8a C9a H10a . . . 143.9(4) yes C8a C9a H13a . . . 21.8(2) yes C10a C9a C11a . . . 29.9(3) yes C10a C9a C12a . . . 59.7(3) yes C10a C9a C13a . . . 89.7(4) yes C10a C9a H7a . . . 172.4(5) yes C10a C9a H9a . . . 120.0(5) yes C10a C9a H10a . . . 23.9(3) yes C10a C9a H13a . . . 98.2(4) yes C11a C9a C12a . . . 29.78(19) yes C11a C9a C13a . . . 59.7(2) yes C11a C9a H7a . . . 142.5(3) yes C11a C9a H9a . . . 149.9(4) yes C11a C9a H10a . . . 53.8(2) yes C11a C9a H13a . . . 68.3(2) yes C12a C9a C13a . . . 29.97(15) yes C12a C9a H7a . . . 112.7(2) yes C12a C9a H9a . . . 179.7(4) yes C12a C9a H10a . . . 83.6(2) yes C12a C9a H13a . . . 38.51(12) yes C13a C9a H7a . . . 82.8(2) yes C13a C9a H9a . . . 150.4(3) yes C13a C9a H10a . . . 113.5(3) yes C13a C9a H13a . . . 8.54(10) yes H12a C9a H13a 2_656 . . 120.2(3) yes C8a C10a C9a . . . 29.7(3) yes C8a C10a C11a . . . 90.4(3) yes C8a C10a C12a . . . 60.5(2) yes C8a C10a C13a . . . 30.39(18) yes C8a C10a N2a . . . 120.6(3) yes C8a C10a O2a . . . 147.2(4) yes C8a C10a H9a . . . 55.42(19) yes C8a C10a H10a . . . 149.6(5) yes C8a C10a H12a . . . 68.9(2) yes C9a C10a C11a . . . 120.0(5) yes C9a C10a C12a . . . 90.1(4) yes C9a C10a C13a . . . 60.1(3) yes C9a C10a N2a . . . 150.3(5) yes C9a C10a O2a . . . 176.8(5) yes C9a C10a H9a . . . 25.8(3) yes C9a C10a H10a . . . 120.0(6) yes C9a C10a H12a . . . 98.5(4) yes C11a C10a C12a . . . 29.9(2) yes C11a C10a C13a . . . 60.0(3) yes C11a C10a N2a . . . 30.3(3) yes C11a C10a O2a . . . 56.8(3) yes C11a C10a H9a . . . 145.8(4) yes C11a C10a H10a . . . 120.0(4) yes C11a C10a H12a . . . 21.5(2) yes C12a C10a C13a . . . 30.09(15) yes C12a C10a N2a . . . 60.1(2) yes C12a C10a O2a . . . 86.7(3) yes C12a C10a H9a . . . 115.9(2) yes C12a C10a H10a . . . 149.9(4) yes C12a C10a H12a . . . 8.40(10) yes C13a C10a N2a . . . 90.2(3) yes C13a C10a O2a . . . 116.8(3) yes C13a C10a H9a . . . 85.81(19) yes C13a C10a H10a . . . 180 yes C13a C10a H12a . . . 38.49(13) yes N2a C10a O2a . . . 26.5(3) yes N2a C10a H9a . . . 176.0(3) yes N2a C10a H10a . . . 89.7(3) yes N2a C10a H12a . . . 51.7(2) yes O2a C10a H9a . . . 157.4(4) yes O2a C10a H10a . . . 63.2(3) yes O2a C10a H12a . . . 78.3(2) yes H9a C10a H10a . . . 94.2(4) yes H9a C10a H12a . . . 124.3(2) yes H10a C10a H12a . . . 141.5(4) yes C8a C11a C9a . . . 29.54(18) yes C8a C11a C10a . . . 59.6(2) yes C8a C11a C12a . . . 60.4(3) yes C8a C11a C13a . . . 30.28(19) yes C8a C11a N2a . . . 179.6(6) yes C8a C11a O1a . . . 152.9(4) yes C8a C11a O2a . . . 152.1(4) yes C8a C11a H10a . . . 83.5(2) yes C8a C11a H12a . . . 84.44(19) yes C8a C11a H13a . . . 38.75(15) yes C9a C11a C10a . . . 30.1(2) yes C9a C11a C12a . . . 89.9(3) yes C9a C11a C13a . . . 59.8(2) yes C9a C11a N2a . . . 150.0(6) yes C9a C11a O1a . . . 177.6(4) yes C9a C11a O2a . . . 122.5(4) yes C9a C11a H10a . . . 54.0(2) yes C9a C11a H12a . . . 114.0(2) yes C9a C11a H13a . . . 68.29(16) yes C10a C11a C12a . . . 120.0(4) yes C10a C11a C13a . . . 89.9(3) yes C10a C11a N2a . . . 120.0(6) yes C10a C11a O1a . . . 147.5(4) yes C10a C11a O2a . . . 92.5(4) yes C10a C11a H10a . . . 23.9(2) yes C10a C11a H12a . . . 144.0(3) yes C10a C11a H13a . . . 98.3(2) yes C12a C11a C13a . . . 30.1(3) yes C12a C11a N2a . . . 120.0(6) yes C12a C11a O1a . . . 92.5(5) yes C12a C11a O2a . . . 147.5(5) yes C12a C11a H10a . . . 143.9(3) yes C12a C11a H12a . . . 24.0(3) yes C12a C11a H13a . . . 21.6(2) yes C13a C11a N2a . . . 150.1(6) yes C13a C11a O1a . . . 122.6(4) yes C13a C11a O2a . . . 177.6(4) yes C13a C11a H10a . . . 113.8(2) yes C13a C11a H12a . . . 54.15(19) yes C13a C11a H13a . . . 8.46(16) yes N2a C11a O1a . . . 27.5(4) yes N2a C11a O2a . . . 27.5(4) yes N2a C11a H10a . . . 96.0(5) yes N2a C11a H12a . . . 96.0(5) yes N2a C11a H13a . . . 141.7(5) yes N2a C11a O1a 2_656 . . 36.8(4) yes N2a C11a O2a 2_656 . . 24.0(5) yes O1a C11a O2a . . . 55.0(3) yes O1a C11a H10a . . . 123.6(3) yes O1a C11a H12a . . . 68.5(3) yes O1a C11a H13a . . . 114.2(3) yes O2a C11a H10a . . . 68.5(3) yes O2a C11a H12a . . . 123.5(3) yes O2a C11a H13a . . . 169.2(4) yes H10a C11a H12a . . . 167.98(18) yes H10a C11a H13a . . . 122.29(17) yes H12a C11a H13a . . . 45.69(11) yes C8a C12a C9a . . . 29.52(17) yes C8a C12a C10a . . . 59.7(2) yes C8a C12a C11a . . . 89.8(4) yes C8a C12a C13a . . . 30.2(3) yes C8a C12a N2a . . . 120.2(3) yes C8a C12a O1a . . . 146.8(4) yes C8a C12a H10a . . . 68.2(2) yes C8a C12a H12a . . . 150.2(4) yes C8a C12a H13a . . . 54.1(2) yes C8a C12a H7b . . . 121.0(3) yes C9a C12a C10a . . . 30.16(15) yes C9a C12a C11a . . . 60.3(3) yes C9a C12a C13a . . . 59.7(3) yes C9a C12a N2a . . . 90.6(3) yes C9a C12a O1a . . . 117.2(3) yes C9a C12a H10a . . . 38.64(13) yes C9a C12a H12a . . . 179.7(4) yes C9a C12a H13a . . . 83.6(2) yes C9a C12a H7b . . . 135.5(3) yes C10a C12a C11a . . . 30.1(3) yes C10a C12a C13a . . . 89.8(4) yes C10a C12a N2a . . . 60.5(2) yes C10a C12a O1a . . . 87.1(3) yes C10a C12a H10a . . . 8.47(9) yes C10a C12a H12a . . . 150.1(4) yes C10a C12a H13a . . . 113.8(3) yes C10a C12a H7b . . . 136.4(4) yes C11a C12a C13a . . . 120.0(5) yes C11a C12a N2a . . . 30.4(3) yes C11a C12a O1a . . . 56.9(3) yes C11a C12a H10a . . . 21.6(3) yes C11a C12a H12a . . . 120.0(4) yes C11a C12a H13a . . . 143.9(4) yes C11a C12a H7b . . . 122.7(4) yes C13a C12a N2a . . . 150.3(5) yes C13a C12a O1a . . . 176.9(5) yes C13a C12a H10a . . . 98.3(4) yes C13a C12a H12a . . . 120.0(6) yes C13a C12a H13a . . . 24.0(3) yes C13a C12a H7b . . . 100.0(4) yes N2a C12a H10a . . . 52.0(2) yes N2a C12a H12a . . . 89.7(3) yes N2a C12a H13a . . . 174.3(4) yes N2a C12a H7b . . . 102.0(2) yes O1a C12a H10a . . . 78.6(2) yes O1a C12a H12a . . . 63.1(3) yes O1a C12a H13a . . . 159.1(4) yes O1a C12a H7b . . . 82.2(2) yes H10a C12a H12a . . . 141.7(3) yes H10a C12a H13a . . . 122.3(3) yes H10a C12a H7b . . . 133.7(3) yes H12a C12a H13a . . . 96.1(4) yes H12a C12a H7b . . . 44.4(5) yes H13a C12a H7b . . . 82.2(2) yes N1a C13a C7a . . . 26.61(17) yes N1a C13a C8a . . . 57.8(2) yes N1a C13a C9a . . . 87.4(2) yes N1a C13a C10a . . . 117.7(3) yes N1a C13a C11a . . . 147.8(3) yes N1a C13a C12a . . . 177.6(5) yes N1a C13a H12a . . . 158.3(3) yes N1a C13a H13a . . . 62.3(3) yes C7a C13a C8a . . . 31.2(2) yes C7a C13a C9a . . . 60.8(2) yes C7a C13a C10a . . . 91.1(2) yes C7a C13a C11a . . . 121.2(3) yes C7a C13a C12a . . . 151.1(5) yes C7a C13a H12a . . . 175.1(3) yes C7a C13a H13a . . . 88.9(3) yes C8a C13a C9a . . . 29.6(2) yes C8a C13a C10a . . . 59.9(3) yes C8a C13a C11a . . . 90.1(4) yes C8a C13a C12a . . . 120.0(5) yes C8a C13a H12a . . . 143.9(4) yes C8a C13a H13a . . . 120.0(4) yes C9a C13a C10a . . . 30.29(15) yes C9a C13a C11a . . . 60.4(2) yes C9a C13a C12a . . . 90.3(4) yes C9a C13a H12a . . . 114.3(2) yes C9a C13a H13a . . . 149.6(4) yes C10a C13a C11a . . . 30.1(2) yes C10a C13a C12a . . . 60.1(3) yes C10a C13a H12a . . . 84.0(2) yes C10a C13a H13a . . . 180 yes C11a C13a C12a . . . 29.9(3) yes C11a C13a H12a . . . 53.9(2) yes C11a C13a H13a . . . 149.9(5) yes C12a C13a H12a . . . 24.0(3) yes C12a C13a H13a . . . 120.0(6) yes C10a N2a C11a . . . 29.8(4) yes C10a N2a C12a . . . 59.4(2) yes C10a N2a O1a . . . 149.8(5) yes C10a N2a O2a . . . 90.2(5) yes C10a N2a H10a . . . 21.58(15) yes C10a N2a H12a . . . 81.03(18) yes C10a N2a H9b . . . 123.5(3) yes C11a N2a C12a . . . 29.6(4) yes C11a N2a O1a . . . 120.0(7) yes C11a N2a O2a . . . 120.0(7) yes C11a N2a H10a . . . 51.3(4) yes C11a N2a H12a . . . 51.3(4) yes C11a N2a H9b . . . 101.3(4) yes C12a N2a O1a . . . 90.4(5) yes C12a N2a O2a . . . 149.6(6) yes C12a N2a H10a . . . 81.0(2) yes C12a N2a H12a . . . 21.66(17) yes C12a N2a H9b . . . 77.9(2) yes O1a N2a O2a . . . 120.0(5) yes O1a N2a H10a . . . 171.3(4) yes O1a N2a H12a . . . 68.7(4) yes O1a N2a H9b . . . 40.2(5) yes O2a N2a H10a . . . 68.7(5) yes O2a N2a H12a . . . 171.3(5) yes O2a N2a H9b . . . 124.6(6) yes H10a N2a H12a . . . 102.61(15) yes H10a N2a H9b . . . 136.3(4) yes H12a N2a H9b . . . 61.5(2) yes C11a O1a C12a . . . 30.5(2) yes C11a O1a N2a . . . 32.5(3) yes C11a O1a O2a . . . 62.5(3) yes C11a O1a H12a . . . 51.1(2) yes C11a O1a C9b . . . 119.5(3) yes C11a O1a H9b . . . 103.6(4) yes C11a O1a H10b . . . 148.6(5) yes C12a O1a N2a . . . 63.0(3) yes C12a O1a O2a . . . 93.0(3) yes C12a O1a H12a . . . 20.54(17) yes C12a O1a C9b . . . 97.8(3) yes C12a O1a H9b . . . 87.1(2) yes C12a O1a H10b . . . 136.8(3) yes N2a O1a O2a . . . 30.0(3) yes N2a O1a H12a . . . 83.6(3) yes N2a O1a C9b . . . 136.2(8) yes N2a O1a H9b . . . 117.8(8) yes N2a O1a H10b . . . 136.5(8) yes O2a O1a H12a . . . 113.6(3) yes O2a O1a C9b . . . 137.1(6) yes O2a O1a H9b . . . 123.4(6) yes O2a O1a H10b . . . 113.8(4) yes H12a O1a C9b . . . 82.3(3) yes H12a O1a H9b . . . 76.1(2) yes H12a O1a H10b . . . 121.9(3) yes C9b O1a H9b . . . 18.4(2) yes C9b O1a H10b . . . 39.69(14) yes H9b O1a H10b . . . 50.15(17) yes C10a O2a C11a . . . 30.7(2) yes C10a O2a N2a . . . 63.2(4) yes C10a O2a O1a . . . 93.2(3) yes C10a O2a H10a . . . 20.51(16) yes C11a O2a N2a . . . 32.5(3) yes C11a O2a O1a . . . 62.5(3) yes C11a O2a H10a . . . 51.2(2) yes N2a O2a O1a . . . 30.0(4) yes N2a O2a H10a . . . 83.7(4) yes O1a O2a H10a . . . 113.7(3) yes Br1a H2a C1a . . . 39.83(11) yes Br1a H2a C2a . . . 76.0(3) yes Br1a H2a C3a . . . 111.9(2) yes Br1a H2a C4a . . . 97.35(14) yes Br1a H2a C6a . . . 54.18(11) yes Br1a H2a H3a . . . 136.01(19) yes C1a H2a C2a . . . 36.2(3) yes C1a H2a C3a . . . 72.1(2) yes C1a H2a C4a . . . 57.52(13) yes C1a H2a C6a . . . 14.36(11) yes C1a H2a H3a . . . 96.18(17) yes C2a H2a C3a . . . 35.9(3) yes C2a H2a C4a . . . 21.3(3) yes C2a H2a C6a . . . 21.9(3) yes C2a H2a H3a . . . 60.0(3) yes C3a H2a C4a . . . 14.55(16) yes C3a H2a C6a . . . 57.72(17) yes C3a H2a H3a . . . 24.11(16) yes C4a H2a C6a . . . 43.17(11) yes C4a H2a H3a . . . 38.66(13) yes C1a H3a C4a . . . 57.32(12) yes C1a H3a C5a . . . 42.88(10) yes C1a H3a N1a . . . 90.03(16) yes C1a H3a C7a . . . 117.53(19) yes C1a H3a H2a . . . 38.71(12) yes C1a H3a H7a . . . 133.0(2) yes C2a H3a C3a . . . 35.8(3) yes C2a H3a C4a . . . 71.92(19) yes C2a H3a C5a . . . 57.48(17) yes C2a H3a N1a . . . 104.6(2) yes C2a H3a C7a . . . 131.9(3) yes C2a H3a H2a . . . 24.11(16) yes C2a H3a H7a . . . 146.0(3) yes C3a H3a C4a . . . 36.1(3) yes C3a H3a C5a . . . 21.6(3) yes C3a H3a N1a . . . 68.8(3) yes C3a H3a C7a . . . 96.5(4) yes C3a H3a H2a . . . 59.9(3) yes C3a H3a H7a . . . 113.0(4) yes C4a H3a H2a . . . 96.03(16) yes C4a H3a H7a . . . 78.5(2) yes C5a H3a N1a . . . 47.15(14) yes C5a H3a C7a . . . 75.04(16) yes C5a H3a H2a . . . 81.59(14) yes C5a H3a H7a . . . 92.38(19) yes N1a H3a C7a . . . 28.69(17) yes N1a H3a H2a . . . 128.7(2) yes N1a H3a H7a . . . 47.67(19) yes C7a H3a H2a . . . 155.4(2) yes H2a H3a H7a . . . 162.3(4) yes C1a H5a N1a . . . 90.69(17) yes C1a H5a H6a . . . 38.27(12) yes C1a H5a Br1b . . . 127.36(13) yes C1a H5a H2b . . . 139.8(3) yes C3a H5a C6a . . . 57.59(17) yes C3a H5a N1a . . . 47.42(14) yes C3a H5a H6a . . . 81.54(15) yes C3a H5a Br1b . . . 161.1(3) yes C3a H5a H2b . . . 114.76(19) yes C4a H5a C6a . . . 72.1(2) yes C4a H5a N1a . . . 32.91(15) yes C4a H5a H6a . . . 96.04(17) yes C4a H5a Br1b . . . 161.0(4) yes C5a H5a C6a . . . 36.1(3) yes C5a H5a N1a . . . 68.9(3) yes C5a H5a H6a . . . 60.0(2) yes C5a H5a Br1b . . . 146.7(5) yes C5a H5a H2b . . . 129.4(6) yes C6a H5a N1a . . . 105.0(2) yes C6a H5a H6a . . . 23.95(16) yes C6a H5a Br1b . . . 113.95(19) yes C6a H5a H2b . . . 142.2(4) yes N1a H5a H6a . . . 129.0(2) yes N1a H5a H7a . . 2_656 23.26(15) yes N1a H5a H10a . . 4_655 114.0(3) yes N1a H5a Br1b . . . 136.74(18) yes N1a H5a H2b . . . 77.92(18) yes H6a H5a Br1b . . . 91.19(15) yes Br1b H5a H2b . . . 59.92(14) yes Br1a H6a C1a . . . 40.48(11) yes Br1a H6a C2a . . . 55.04(11) yes Br1a H6a C4a . . . 98.03(14) yes Br1a H6a C5a . . . 112.4(2) yes Br1a H6a C6a . . . 76.3(3) yes Br1a H6a H5a . . . 136.38(18) yes C1a H6a C2a . . . 14.56(11) yes C1a H6a C4a . . . 57.55(13) yes C1a H6a C5a . . . 71.95(19) yes C1a H6a C6a . . . 35.9(3) yes C1a H6a H5a . . . 95.90(16) yes C2a H6a C4a . . . 43.00(11) yes C2a H6a C5a . . . 57.39(18) yes C2a H6a C6a . . . 21.3(3) yes C2a H6a H5a . . . 81.34(14) yes C4a H6a C5a . . . 14.39(17) yes C4a H6a C6a . . . 21.7(3) yes C4a H6a H5a . . . 38.35(13) yes C5a H6a C6a . . . 36.1(3) yes C5a H6a H5a . . . 23.95(17) yes C6a H6a H5a . . . 60.0(3) yes C3a H7a C4a . . . 32.85(16) yes C3a H7a N1a . . . 66.8(2) yes C3a H7a C7a . . . 101.3(4) yes C3a H7a C8a . . . 138.2(3) yes C3a H7a C9a . . . 167.8(3) yes C3a H7a H3a . . . 21.27(17) yes C3a H7a H9a . . . 166.7(2) yes C4a H7a N1a . . . 34.60(17) yes C4a H7a C7a . . . 69.2(3) yes C4a H7a C8a . . . 106.5(2) yes C4a H7a C9a . . . 136.8(2) yes C4a H7a H3a . . . 53.58(17) yes C4a H7a H9a . . . 160.25(19) yes N1a H7a C7a . . . 34.7(3) yes N1a H7a C8a . . . 71.9(2) yes N1a H7a C9a . . . 102.3(2) yes N1a H7a H3a . . . 86.2(2) yes N1a H7a H9a . . . 125.85(19) yes C7a H7a C8a . . . 37.3(3) yes C7a H7a C9a . . . 67.6(3) yes C7a H7a H3a . . . 119.5(5) yes C7a H7a H9a . . . 91.2(3) yes C8a H7a C9a . . . 30.33(19) yes C8a H7a H3a . . . 153.3(4) yes C8a H7a H9a . . . 53.95(17) yes C9a H7a H3a . . . 163.2(3) yes C9a H7a H9a . . . 23.62(15) yes H3a H7a H9a . . . 145.5(2) yes C7a H9a C8a . . . 33.94(15) yes C7a H9a C9a . . . 67.9(3) yes C7a H9a C10a . . . 102.1(2) yes C7a H9a H7a . . . 20.91(14) yes C7a H9a H10a . . . 125.4(2) yes C8a H9a C9a . . . 33.9(3) yes C8a H9a C10a . . . 68.2(2) yes C8a H9a H7a . . . 54.84(15) yes C8a H9a H10a . . . 91.50(18) yes C9a H9a C10a . . . 34.3(3) yes C9a H9a H7a . . . 88.8(3) yes C9a H9a H10a . . . 57.6(3) yes C10a H9a H7a . . . 123.0(3) yes C10a H9a H10a . . . 23.30(18) yes H7a H9a H10a . . . 146.3(2) yes C8a H10a C11a . . . 57.88(14) yes C8a H10a C12a . . . 43.47(13) yes C8a H10a N2a . . . 90.50(19) yes C8a H10a O2a . . . 118.1(3) yes C8a H10a H9a . . . 40.67(14) yes C9a H10a C10a . . . 36.1(3) yes C9a H10a C11a . . . 72.2(2) yes C9a H10a C12a . . . 57.8(2) yes C9a H10a N2a . . . 104.8(3) yes C9a H10a O2a . . . 132.5(3) yes C9a H10a H9a . . . 26.33(19) yes C10a H10a C11a . . . 36.1(3) yes C10a H10a C12a . . . 21.7(3) yes C10a H10a N2a . . . 68.7(4) yes C10a H10a O2a . . . 96.3(4) yes C10a H10a H9a . . . 62.5(3) yes C11a H10a C12a . . . 14.42(12) yes C11a H10a N2a . . . 32.62(16) yes C11a H10a O2a . . . 60.2(2) yes C11a H10a H9a . . . 98.55(17) yes C12a H10a N2a . . . 47.04(16) yes C12a H10a O2a . . . 74.7(2) yes C12a H10a H9a . . . 84.13(15) yes N2a H10a O2a . . . 27.6(2) yes N2a H10a H9a . . . 131.2(2) yes O2a H10a H9a . . . 158.8(3) yes C8a H12a C10a . . . 42.93(12) yes C8a H12a C11a . . . 57.41(15) yes C8a H12a C12a . . . 21.5(3) yes C8a H12a C13a . . . 14.56(19) yes C8a H12a N2a . . . 90.2(2) yes C8a H12a O1a . . . 117.9(3) yes C8a H12a H13a . . . 38.51(14) yes C8a H12a C7b . . . 125.2(2) yes C8a H12a H7b . . . 111.8(2) yes C8a H12a H9b . . . 130.5(3) yes C10a H12a C12a . . . 21.5(3) yes C10a H12a C13a . . . 57.5(2) yes C10a H12a N2a . . . 47.23(17) yes C10a H12a O1a . . . 74.9(2) yes C10a H12a H13a . . . 81.45(15) yes C10a H12a C7b . . . 136.8(3) yes C10a H12a H7b . . . 124.2(3) yes C10a H12a H9b . . . 100.2(2) yes C11a H12a C12a . . . 35.9(3) yes C11a H12a C13a . . . 72.0(2) yes C11a H12a N2a . . . 32.75(17) yes C11a H12a O1a . . . 60.4(2) yes C11a H12a H13a . . . 95.92(19) yes C11a H12a C7b . . . 133.6(4) yes C11a H12a H7b . . . 124.0(4) yes C11a H12a H9b . . . 88.9(2) yes C12a H12a C13a . . . 36.0(3) yes C12a H12a N2a . . . 68.7(3) yes C12a H12a O1a . . . 96.4(4) yes C12a H12a H13a . . . 60.0(3) yes C12a H12a C7b . . . 134.5(7) yes C12a H12a H7b . . . 120.1(6) yes C12a H12a H9b . . . 116.3(6) yes C13a H12a N2a . . . 104.7(3) yes C13a H12a O1a . . . 132.4(3) yes C13a H12a H13a . . . 23.95(19) yes C13a H12a C7b . . . 116.4(3) yes C13a H12a H7b . . . 104.6(3) yes C13a H12a H9b . . . 137.6(4) yes N2a H12a O1a . . . 27.7(3) yes N2a H12a H13a . . . 128.7(2) yes N2a H12a C7b . . . 116.7(2) yes N2a H12a H7b . . . 115.2(3) yes N2a H12a H9b . . . 63.89(19) yes O1a H12a H13a . . . 156.4(3) yes O1a H12a C7b . . . 97.4(2) yes O1a H12a H7b . . . 101.8(3) yes O1a H12a H9b . . . 46.3(2) yes H13a H12a C7b . . . 99.81(18) yes H13a H12a H7b . . . 91.42(18) yes H13a H12a H9b . . . 141.3(3) yes N1a H13a C7a . . . 28.12(17) yes N1a H13a C8a . . . 62.08(18) yes N1a H13a C9a . . . 76.43(18) yes N1a H13a C11a . . . 119.9(2) yes N1a H13a C12a . . . 134.3(3) yes N1a H13a C13a . . . 98.3(4) yes N1a H13a H12a . . . 158.2(3) yes N1a H13a H3b . . . 109.7(3) yes C7a H13a C8a . . . 33.97(15) yes C7a H13a C9a . . . 48.32(15) yes C7a H13a C11a . . . 91.75(19) yes C7a H13a C12a . . . 106.2(3) yes C7a H13a C13a . . . 70.1(4) yes C7a H13a H12a . . . 130.1(2) yes C7a H13a H3b . . . 117.6(3) yes C8a H13a C11a . . . 57.78(16) yes C8a H13a C12a . . . 72.2(2) yes C8a H13a C13a . . . 36.2(3) yes C8a H13a H12a . . . 96.16(18) yes C8a H13a H3b . . . 117.0(4) yes C9a H13a C11a . . . 43.43(14) yes C9a H13a C12a . . . 57.9(2) yes C9a H13a C13a . . . 21.8(3) yes C9a H13a H12a . . . 81.81(15) yes C9a H13a H3b . . . 113.7(3) yes C11a H13a C13a . . . 21.6(3) yes C11a H13a H12a . . . 38.38(16) yes C11a H13a H3b . . . 96.38(18) yes C12a H13a C13a . . . 36.0(3) yes C12a H13a H12a . . . 24.0(2) yes C12a H13a H3b . . . 89.5(2) yes C13a H13a H12a . . . 60.0(3) yes C13a H13a H3b . . . 106.0(6) yes H12a H13a H3b . . . 78.29(18) 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_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _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 C2a H2a O1b . . 1_666 0.960(6) 2.888(9) 3.762(9) 151.9(7) yes C2a H2a O2b . . 2_666 0.960(6) 2.828(9) 3.758(10) 163.3(7) yes C5a H5a Br1b . . . 0.960(6) 2.905(6) 3.745(7) 146.7(5) yes C5a H5a Br1b . . 2_555 0.960(6) 3.253(6) 4.107(7) 149.1(4) yes C6a H6a O1b . . 2_565 0.960(5) 2.577(10) 3.471(10) 155.0(7) yes C6a H6a O2b . . 1_565 0.960(5) 2.554(10) 3.474(10) 160.6(6) yes C10a H10a Br1b . . 4_645 0.960(7) 3.283(8) 4.162(9) 153.1(6) yes C2b H2b O1a . . 3_554 0.960(8) 2.774(11) 3.671(12) 155.9(6) yes C2b H2b O2a . . 4_655 0.960(8) 2.748(12) 3.689(12) 166.7(6) yes C5b H5b Br1a . . 3_444 0.960(9) 2.900(8) 3.761(9) 149.8(5) yes C6b H6b O1a . . 4_555 0.960(8) 2.573(12) 3.473(12) 156.3(7) yes C6b H6b O2a . . 3_454 0.960(8) 2.574(12) 3.491(12) 159.8(6) yes #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 -20 0 351.44 418.37 15.33 o 1 -20 0 0.84 -0.15 10.40 < 2 -20 0 129.26 147.51 9.96 o 0 -18 0 1.27 -2.81 12.35 < 1 -18 0 530.71 617.68 13.28 o 2 -18 0 1.39 2.11 8.52 < 3 -18 0 488.81 597.93 16.79 o 4 -18 0 1.31 3.31 8.18 < 5 -18 0 375.80 332.79 41.35 o 6 -18 0 0.58 4.45 13.03 < 0 -16 0 1917.19 2163.91 25.10 o 1 -16 0 3.31 5.35 7.23 < 2 -16 0 1181.05 1415.74 10.40 o 3 -16 0 1.46 3.19 7.23 < 4 -16 0 426.00 429.57 17.37 o 5 -16 0 0.79 -0.71 7.77 < 6 -16 0 104.39 77.61 14.71 o 7 -16 0 0.80 3.19 6.86 < 0 -14 0 3.91 9.11 8.45 < 1 -14 0 1998.67 2250.45 48.07 o 2 -14 0 2.12 1.53 6.29 < 3 -14 0 846.83 917.48 9.08 o 4 -14 0 1.78 -0.01 6.63 < 5 -14 0 478.84 494.22 17.22 o 6 -14 0 1.34 2.48 6.39 < 7 -14 0 134.07 134.22 13.97 o 8 -14 0 0.65 -0.55 7.17 < 9 -14 0 14.93 0.74 7.55 < 0 -12 0 2455.83 2544.40 14.11 o 1 -12 0 1.94 1.74 5.00 < 2 -12 0 2344.34 2364.41 43.38 o 3 -12 0 2.95 5.23 5.92 < 4 -12 0 2190.63 2360.84 50.62 o 5 -12 0 1.00 2.81 5.76 < 6 -12 0 420.22 420.53 15.89 o 7 -12 0 1.17 3.40 6.49 < 8 -12 0 68.28 69.22 7.33 o 9 -12 0 0.48 -0.36 8.12 < 10 -12 0 42.86 -0.02 7.93 < 0 -10 0 2.81 1.90 5.58 < 1 -10 0 3930.36 3978.41 113.48 o 2 -10 0 4.00 4.47 4.42 < 3 -10 0 5468.63 5579.80 48.24 o 4 -10 0 4.82 4.84 4.71 < 5 -10 0 2302.49 2305.09 71.33 o 6 -10 0 2.89 5.36 5.75 < 7 -10 0 242.89 240.13 13.36 o 8 -10 0 1.97 2.71 6.85 < 9 -10 0 27.95 6.15 7.43 < 10 -10 0 0.88 0.78 7.81 < 1 -8 0 6.74 11.37 3.55 o 3 -8 0 3.49 4.90 3.47 < 4 -8 0 3840.43 3911.76 42.56 o 5 -8 0 4.05 2.89 4.43 < 6 -8 0 997.95 1053.77 11.18 o 7 -8 0 2.05 0.42 5.65 < 8 -8 0 224.26 233.89 8.03 o 9 -8 0 0.47 -1.54 7.18 < 10 -8 0 17.37 12.59 7.81 < 11 -8 0 0.39 1.35 8.95 < 0 -6 0 4.04 -0.14 3.17 < 2 -6 0 2.39 1.59 2.45 < 3 -6 0 4606.40 5058.19 77.20 o 4 -6 0 1.47 4.09 3.45 < 5 -6 0 1290.73 1297.63 16.95 o 6 -6 0 2.88 1.92 4.16 < 7 -6 0 411.57 427.66 6.75 o 8 -6 0 2.95 1.50 6.07 < 9 -6 0 169.78 170.26 7.48 o 10 -6 0 1.24 0.44 7.60 < 11 -6 0 1.61 5.27 8.68 < 12 -6 0 0.10 5.35 11.59 < 1 -4 0 1.88 4.31 1.60 < 3 -4 0 2.39 3.82 2.35 < 4 -4 0 5504.79 5688.42 23.96 o 5 -4 0 3.33 4.40 3.70 < 6 -4 0 1292.98 1330.92 16.10 o 7 -4 0 2.61 1.15 5.12 < 8 -4 0 174.18 205.81 6.53 o 9 -4 0 1.30 -4.11 6.80 < 10 -4 0 9.60 23.78 7.69 o 11 -4 0 0.63 0.36 8.08 < 12 -4 0 3.49 10.38 9.27 < 0 -2 0 0.19 2.66 1.53 < 2 -2 0 0.76 2.86 1.63 < 4 -2 0 3.40 4.05 2.87 < 5 -2 0 3841.69 4049.95 77.57 o 6 -2 0 3.72 0.27 4.35 < 7 -2 0 454.62 435.46 7.75 o 8 -2 0 3.64 7.06 5.96 < 9 -2 0 165.59 157.83 7.25 o 10 -2 0 1.50 3.24 7.83 < 11 -2 0 5.15 6.45 8.56 < 12 -2 0 0.09 0.86 9.04 < 1 0 0 0.00 0.43 0.50 < 3 0 0 0.92 0.46 2.07 < 4 0 0 750.68 795.44 8.52 o 5 0 0 3.27 1.35 3.49 < 6 0 0 1524.52 1522.22 13.36 o 7 0 0 2.31 -0.10 5.05 < 8 0 0 1421.14 1465.19 10.91 o 9 0 0 0.72 -1.44 6.65 < 10 0 0 94.49 101.20 7.83 o 11 0 0 0.70 3.42 8.34 < 12 0 0 1.01 3.53 9.36 < 0 2 0 0.11 1.75 1.75 < 2 2 0 0.88 3.14 1.60 < 4 2 0 3.18 3.01 2.85 < 5 2 0 3861.90 4061.96 143.92 o 6 2 0 3.53 1.95 4.34 < 7 2 0 281.59 278.41 5.94 o 8 2 0 3.90 9.03 5.99 < 9 2 0 123.23 110.52 7.16 o 10 2 0 1.61 4.11 7.57 < 11 2 0 3.17 3.71 8.28 < 12 2 0 0.05 1.44 9.07 < 1 4 0 1.72 4.47 1.59 < 3 4 0 2.44 4.93 2.29 < 4 4 0 5729.98 5760.18 17.89 o 5 4 0 3.72 2.80 3.73 < 6 4 0 1364.62 1324.77 17.10 o 7 4 0 2.70 0.90 5.23 < 8 4 0 202.32 214.34 6.61 o 9 4 0 1.10 0.16 6.91 < 10 4 0 15.57 24.74 7.86 o 11 4 0 0.65 -0.47 7.90 < 12 4 0 3.89 3.25 9.19 < 0 6 0 4.55 1.10 3.15 < 2 6 0 2.46 0.84 2.45 < 3 6 0 4488.69 4695.25 16.35 o 4 6 0 1.30 2.27 3.49 < 5 6 0 1197.70 1173.34 48.98 o 6 6 0 2.74 0.54 4.64 < 7 6 0 470.38 493.16 21.74 o 8 6 0 3.00 0.06 6.05 < 9 6 0 194.06 205.77 7.64 o 10 6 0 1.26 -0.30 7.82 < 11 6 0 1.80 3.36 8.97 < 12 6 0 0.06 1.81 9.87 < 1 8 0 5.73 12.22 3.26 o 2 8 0 7392.53 7663.84 47.91 o 3 8 0 3.34 2.46 3.53 < 4 8 0 4066.37 4060.88 106.53 o 5 8 0 4.19 1.71 4.59 < 6 8 0 1027.63 1040.26 8.52 o 7 8 0 2.10 2.01 4.96 < 8 8 0 192.47 189.86 7.06 o 9 8 0 0.42 -0.01 7.18 < 10 8 0 13.38 12.77 7.99 < 11 8 0 0.40 1.44 8.94 < 0 10 0 2.82 1.66 5.58 < 1 10 0 4089.42 4086.26 80.22 o 2 10 0 4.26 3.28 4.10 < 3 10 0 5653.63 5708.44 22.40 o 4 10 0 4.76 8.14 4.68 < 5 10 0 2491.37 2412.34 27.02 o 6 10 0 2.58 2.28 5.73 < 7 10 0 307.69 296.27 6.95 o 8 10 0 2.00 -0.53 6.86 < 9 10 0 44.65 8.87 8.56 < 10 10 0 0.97 -1.03 8.09 < 0 12 0 2699.87 2843.94 20.14 o 1 12 0 2.03 1.90 4.99 < 2 12 0 1996.68 2056.86 57.81 o 3 12 0 2.21 7.21 5.39 < 4 12 0 1688.80 1746.81 43.18 o 5 12 0 0.77 2.41 5.94 < 6 12 0 346.07 335.09 7.16 o 7 12 0 1.25 2.27 6.64 < 8 12 0 68.58 77.07 7.50 o 9 12 0 0.40 -2.41 8.08 < 10 12 0 36.43 -0.60 8.01 < 0 14 0 3.59 3.20 8.62 < 1 14 0 1916.53 2035.75 41.60 o 2 14 0 2.22 1.12 6.34 < 3 14 0 1000.08 988.70 20.04 o 4 14 0 2.13 1.93 6.54 < 5 14 0 578.98 584.47 36.20 o 6 14 0 1.39 1.48 8.42 < 7 14 0 146.90 133.81 8.98 o 8 14 0 0.75 -1.95 7.27 < 9 14 0 24.56 -2.81 7.91 < 0 16 0 2139.83 2134.95 23.89 o 1 16 0 3.73 2.92 7.41 < 2 16 0 1275.97 1375.30 33.32 o 3 16 0 1.44 2.60 7.34 < 4 16 0 406.93 385.27 12.74 o 5 16 0 0.73 -1.21 7.28 < 6 16 0 104.18 79.43 9.18 o 7 16 0 0.74 0.91 6.95 < 0 18 0 1.12 -1.90 12.22 < 1 18 0 495.83 590.71 19.02 o 2 18 0 1.32 3.29 8.89 < 3 18 0 456.75 557.64 22.16 o 4 18 0 1.18 3.79 8.29 < 5 18 0 335.84 301.54 33.11 o 6 18 0 0.41 2.67 6.85 < 0 20 0 340.08 364.43 19.14 o 1 20 0 0.88 -0.53 9.96 < 2 20 0 128.69 122.58 10.32 o -5 -19 1 65.63 43.13 8.98 o -4 -19 1 108.44 111.62 9.90 o -3 -19 1 196.28 210.61 10.46 o -2 -19 1 214.95 235.08 9.95 o -1 -19 1 264.58 269.39 9.78 o 0 -19 1 254.99 285.06 9.68 o 1 -19 1 221.19 224.80 14.68 o 2 -19 1 187.70 184.77 12.40 o 3 -19 1 111.02 109.92 14.56 o 4 -19 1 62.11 48.10 12.42 o -7 -17 1 35.69 35.36 9.23 o -6 -17 1 69.94 87.35 10.33 o -5 -17 1 160.20 176.56 16.62 o -4 -17 1 256.43 276.25 15.09 o -3 -17 1 372.76 394.91 14.41 o -2 -17 1 434.71 452.62 13.52 o -1 -17 1 449.50 493.03 9.18 o 0 -17 1 462.74 478.91 9.48 o 1 -17 1 420.21 442.54 10.58 o 2 -17 1 382.33 377.09 9.67 o 3 -17 1 244.62 211.90 47.53 o 4 -17 1 163.43 181.01 13.12 o 5 -17 1 65.05 91.69 13.86 o 6 -17 1 37.23 38.21 13.19 < -9 -15 1 10.13 1.91 15.70 < -8 -15 1 21.66 6.47 8.29 < -7 -15 1 37.44 25.26 8.08 o -6 -15 1 93.02 94.16 7.93 o -5 -15 1 242.17 240.14 14.53 o -4 -15 1 345.97 361.87 14.41 o -3 -15 1 416.88 413.50 17.93 o -2 -15 1 345.72 361.11 14.08 o -1 -15 1 302.53 337.40 7.62 o 0 -15 1 293.52 330.05 8.74 o 1 -15 1 353.12 366.97 12.50 o 2 -15 1 403.88 397.70 11.02 o 3 -15 1 351.09 278.98 36.42 o 4 -15 1 233.32 248.37 12.33 o 5 -15 1 93.53 75.77 12.32 o 6 -15 1 35.32 13.83 12.33 < 7 -15 1 20.94 9.69 18.70 < -10 -13 1 11.70 10.15 8.38 < -9 -13 1 21.12 34.60 7.94 o -8 -13 1 66.82 66.97 7.70 o -7 -13 1 91.76 102.76 7.45 o -6 -13 1 220.83 225.14 9.61 o -5 -13 1 481.52 485.79 9.20 o -4 -13 1 681.04 700.30 14.57 o -3 -13 1 898.77 948.64 17.13 o -2 -13 1 875.46 890.79 15.73 o -1 -13 1 1009.83 1054.53 22.42 o 0 -13 1 1036.20 1030.65 25.37 o 1 -13 1 849.91 908.26 9.24 o 2 -13 1 922.93 916.17 17.34 o 3 -13 1 656.47 561.78 59.21 o 4 -13 1 493.59 483.11 28.07 o 6 -13 1 91.79 98.09 16.68 o 7 -13 1 64.85 66.88 11.06 o 8 -13 1 21.01 38.79 11.41 o 9 -13 1 11.44 16.06 12.32 < -11 -11 1 9.59 3.52 10.44 < -10 -11 1 15.82 7.67 8.49 < -9 -11 1 25.37 19.58 7.72 < -8 -11 1 35.80 32.74 7.13 o -7 -11 1 69.50 84.10 6.64 o -6 -11 1 242.86 245.12 6.54 o -5 -11 1 415.95 394.05 8.82 o -4 -11 1 556.71 578.35 13.51 o -3 -11 1 1042.35 1066.51 27.24 o -2 -11 1 1310.30 1326.02 47.27 o -1 -11 1 2338.63 2349.28 26.87 o 0 -11 1 2292.46 2334.78 49.26 o 1 -11 1 1327.57 1321.66 29.73 o 2 -11 1 1015.47 989.61 15.26 o 3 -11 1 564.85 351.62 17.42 o 5 -11 1 242.99 231.30 10.35 o 6 -11 1 69.06 56.81 9.88 o 7 -11 1 35.13 29.26 5.73 o 8 -11 1 23.24 18.46 6.37 < 9 -11 1 16.44 2.50 6.48 < 10 -11 1 8.82 0.42 7.32 < -11 -9 1 18.14 7.33 8.84 < -10 -9 1 23.76 22.42 9.21 < -9 -9 1 68.36 71.31 7.43 o -8 -9 1 217.07 215.32 7.16 o -7 -9 1 352.27 356.20 7.02 o -6 -9 1 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1538.64 1412.68 24.90 o -1 3 3 1546.25 1421.83 15.35 o 0 3 3 2290.28 2099.40 16.92 o 1 3 3 2524.46 2471.63 70.59 o 2 3 3 2658.64 2576.57 20.01 o 3 3 3 1482.19 1420.99 20.46 o 4 3 3 780.18 760.81 6.96 o 5 3 3 328.00 320.15 12.17 o 6 3 3 44.64 51.04 10.72 o 7 3 3 29.78 34.24 8.68 o 8 3 3 2.48 9.39 9.72 < 9 3 3 16.67 7.29 10.35 < 10 3 3 0.59 2.03 11.11 < -13 5 3 1.77 1.12 8.01 < -12 5 3 4.32 -1.12 8.51 < -11 5 3 5.67 2.03 7.57 < -10 5 3 26.88 22.33 7.18 o -9 5 3 73.56 62.26 11.59 o -8 5 3 94.31 97.49 6.26 o -7 5 3 92.69 98.98 5.68 o -6 5 3 122.80 135.50 5.21 o -5 5 3 275.23 264.76 5.05 o -4 5 3 1027.07 959.94 12.39 o -3 5 3 2309.19 2230.71 42.09 o -2 5 3 3677.48 3695.76 38.95 o -1 5 3 3611.92 3632.46 18.07 o 0 5 3 2272.13 2176.12 17.99 o 1 5 3 966.95 920.15 40.85 o 2 5 3 255.76 234.86 7.69 o 3 5 3 110.21 116.30 5.33 o 4 5 3 83.37 90.26 4.91 o 5 5 3 84.94 81.99 5.69 o 6 5 3 66.11 58.00 6.49 o 7 5 3 24.29 11.37 6.71 < 8 5 3 4.89 3.02 8.25 < 9 5 3 3.65 0.42 9.23 < 10 5 3 1.88 -0.62 9.23 < 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706.32 707.58 7.96 o 5 0 4 23.85 11.55 6.74 < 6 0 4 301.04 307.84 8.47 o 7 0 4 0.30 2.19 8.56 < 8 0 4 10.74 12.54 9.02 < 9 0 4 5.01 3.42 10.14 < -13 2 4 2.06 3.23 8.94 < -12 2 4 3.86 4.51 7.67 < -11 2 4 24.95 27.47 7.32 o -10 2 4 4.93 4.73 6.73 < -9 2 4 84.48 79.05 6.44 o -8 2 4 23.63 17.90 5.19 o -7 2 4 674.27 719.11 19.67 o -6 2 4 19.02 14.63 4.75 o -5 2 4 2072.42 2054.90 27.87 o -4 2 4 214.62 222.23 4.69 o -3 2 4 1962.08 1881.54 39.72 o -2 2 4 9.51 1.74 3.66 < -1 2 4 1925.23 1900.06 19.75 o 0 2 4 229.71 217.19 4.58 o 1 2 4 1999.25 1967.46 44.56 o 2 2 4 20.22 14.71 4.50 o 3 2 4 612.63 651.95 12.18 o 4 2 4 26.53 25.55 5.91 o 5 2 4 76.39 74.94 6.61 o 6 2 4 5.38 3.66 7.56 < 7 2 4 26.41 19.05 8.33 < 8 2 4 3.88 4.84 8.93 < 9 2 4 1.91 1.15 10.17 < -13 4 4 1.21 0.65 8.38 < -12 4 4 6.34 4.71 7.55 < -11 4 4 0.35 1.98 7.46 < -10 4 4 60.54 43.58 14.28 o -9 4 4 11.26 8.67 6.43 < -8 4 4 428.35 420.80 12.05 o -7 4 4 3.69 3.94 5.26 < -6 4 4 1534.45 1444.89 32.18 o -5 4 4 94.00 94.95 4.84 o -4 4 4 2476.28 2366.60 23.63 o -3 4 4 64.05 70.97 4.74 o -2 4 4 2629.86 2573.71 39.06 o -1 4 4 60.32 63.48 4.00 o 0 4 4 2409.16 2305.46 29.93 o 1 4 4 89.73 88.57 4.96 o 2 4 4 1444.57 1399.93 38.00 o 3 4 4 4.19 5.10 5.33 < 4 4 4 390.35 382.67 9.25 o 5 4 4 11.50 10.83 6.55 < 6 4 4 53.87 54.49 7.57 o 7 4 4 0.49 -0.43 8.15 < 8 4 4 5.48 4.54 8.95 < 9 4 4 1.01 -0.14 9.59 < -12 6 4 0.43 -2.36 9.25 < -11 6 4 47.41 51.24 8.03 o -10 6 4 1.05 3.44 7.17 < -9 6 4 174.78 187.24 8.03 o -8 6 4 2.74 3.63 6.06 < -7 6 4 508.31 495.71 7.60 o -6 6 4 1.52 1.44 5.19 < -5 6 4 1484.49 1400.43 22.60 o -4 6 4 5.14 1.05 4.51 < -3 6 4 2810.48 2832.75 21.06 o -2 6 4 0.85 0.63 3.97 < -1 6 4 2774.25 2778.38 10.53 o 0 6 4 4.71 0.53 4.04 < 1 6 4 1424.36 1243.32 9.62 o 2 6 4 2.11 0.53 4.58 < 3 6 4 471.79 427.00 13.09 o 4 6 4 2.23 4.30 5.32 < 5 6 4 159.28 158.01 8.40 o 6 6 4 0.77 0.38 6.86 < 7 6 4 42.05 42.19 7.94 o 8 6 4 0.55 0.46 9.00 < -12 8 4 4.33 1.08 8.97 < -11 8 4 2.04 -0.90 7.71 < -10 8 4 63.49 58.19 7.75 o -9 8 4 7.75 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9.47 6.08 < 0 0 6 925.09 1023.52 9.08 o 1 0 6 0.82 4.64 7.53 < 2 0 6 298.17 341.02 11.10 o 3 0 6 9.38 4.16 7.71 < 4 0 6 123.98 123.43 8.57 o 5 0 6 2.56 2.33 9.13 < 6 0 6 10.14 8.07 9.96 < -12 2 6 1.69 0.32 8.04 < -11 2 6 12.05 9.47 7.38 < -10 2 6 3.00 6.53 7.12 < -9 2 6 44.86 45.01 7.07 o -8 2 6 3.95 6.81 7.46 < -7 2 6 244.97 236.54 6.81 o -6 2 6 23.17 16.05 5.88 < -5 2 6 537.92 562.14 14.61 o -4 2 6 25.59 21.47 5.67 o -3 2 6 728.02 764.35 7.81 o -2 2 6 32.69 23.54 5.62 o -1 2 6 509.89 564.15 7.81 o 0 2 6 26.75 17.34 6.33 < 1 2 6 218.67 234.93 10.22 o 2 2 6 3.89 5.67 7.09 < 3 2 6 35.56 34.33 7.70 o 4 2 6 3.23 2.77 8.19 < 5 2 6 11.45 9.63 8.60 < 6 2 6 1.82 1.43 9.92 < -12 4 6 4.59 7.54 7.90 < -11 4 6 0.34 0.41 7.98 < -10 4 6 39.58 33.75 7.27 o -9 4 6 5.82 1.65 7.23 < -8 4 6 201.13 205.77 9.98 o -7 4 6 2.97 2.81 6.24 < -6 4 6 457.06 442.07 8.47 o -5 4 6 31.78 28.65 5.74 o -4 4 6 551.86 578.05 9.95 o -3 4 6 0.96 -0.60 5.65 < -2 4 6 540.46 580.56 10.56 o -1 4 6 29.28 30.90 6.06 o 0 4 6 428.30 445.92 13.20 o 1 4 6 2.54 1.06 7.59 < 2 4 6 178.92 190.54 7.51 o 3 4 6 6.60 2.41 7.44 < 4 4 6 33.14 32.92 8.19 o 5 4 6 0.33 0.78 8.73 < 6 4 6 3.61 2.09 9.52 < -12 6 6 0.23 2.64 7.94 < -11 6 6 25.33 26.47 7.86 o -10 6 6 0.97 2.93 8.04 < -9 6 6 87.93 86.48 7.60 o -8 6 6 1.18 1.23 6.89 < -7 6 6 259.94 249.75 10.49 o -6 6 6 1.64 0.70 6.40 < -5 6 6 514.43 528.72 9.11 o -4 6 6 2.28 0.62 6.05 < -3 6 6 640.69 648.27 12.26 o -2 6 6 2.28 -0.87 5.99 < -1 6 6 494.61 517.68 7.62 o 0 6 6 1.43 -1.33 6.23 < 1 6 6 238.86 235.65 7.02 o 2 6 6 1.21 -0.34 6.84 < 3 6 6 77.68 77.18 7.45 o 4 6 6 0.88 0.10 7.62 < 5 6 6 21.76 22.52 8.38 < 6 6 6 0.20 -0.25 8.61 < -11 8 6 2.66 6.86 8.51 < -10 8 6 38.26 39.77 8.09 o -9 8 6 1.84 2.40 7.72 < -8 8 6 146.31 139.35 7.83 o -7 8 6 0.88 1.39 7.07 < -6 8 6 376.65 351.90 9.90 o -5 8 6 10.92 8.02 6.80 < -4 8 6 571.47 546.64 15.10 o -3 8 6 2.38 -0.27 5.68 < -2 8 6 563.60 563.36 7.86 o -1 8 6 8.91 8.02 6.21 < 0 8 6 356.19 341.14 8.07 o 1 8 6 0.64 0.49 6.15 < 2 8 6 131.21 109.63 11.10 o 3 8 6 1.88 2.20 5.95 < 4 8 6 33.18 28.83 11.90 < 5 8 6 2.41 3.03 11.52 < -10 10 6 0.72 -1.86 8.62 < -9 10 6 78.36 70.50 8.78 o -8 10 6 2.71 8.72 8.07 < -7 10 6 287.85 279.11 8.55 o -6 10 6 5.83 6.24 7.23 < -5 10 6 405.39 407.81 8.51 o -4 10 6 1.36 6.55 7.14 < -3 10 6 361.17 354.10 9.82 o -2 10 6 1.78 2.44 6.75 < -1 10 6 394.13 387.50 9.00 o 0 10 6 6.22 2.78 5.79 < 1 10 6 273.32 258.16 17.05 o 2 10 6 2.23 1.34 11.34 < 3 10 6 71.25 54.08 11.94 o 4 10 6 0.89 4.71 11.57 < -9 12 6 2.08 -2.03 8.92 < -8 12 6 73.38 57.06 8.83 o -7 12 6 3.04 0.69 8.35 < -6 12 6 133.77 128.18 8.60 o -5 12 6 14.25 12.33 8.25 < -4 12 6 141.64 138.31 8.07 o -3 12 6 0.73 -2.20 7.69 < -2 12 6 137.17 119.77 7.56 o -1 12 6 13.00 12.42 6.29 < 0 12 6 124.67 114.88 12.90 o 1 12 6 2.31 0.60 16.69 < 2 12 6 65.21 48.22 11.42 o 3 12 6 2.54 1.96 12.86 < -7 14 6 51.85 41.46 9.48 o -6 14 6 1.40 0.48 8.83 < -5 14 6 126.10 113.08 9.04 o -4 14 6 4.33 2.96 8.56 < -3 14 6 189.70 181.69 9.16 o -2 14 6 5.76 3.73 7.71 < -1 14 6 119.78 112.06 11.92 o 0 14 6 1.65 3.24 11.65 < 1 14 6 47.27 37.75 12.02 o -3 16 6 0.16 -3.86 11.71 < -6 -13 7 15.04 13.99 9.09 < -5 -13 7 29.51 30.04 9.27 o -4 -13 7 23.68 24.99 9.15 < -3 -13 7 22.62 19.83 8.66 < -2 -13 7 29.41 21.94 7.94 < -1 -13 7 13.61 13.22 13.02 < -8 -11 7 12.12 17.85 8.87 < -7 -11 7 18.84 23.24 8.82 < -6 -11 7 18.05 23.30 8.51 < -5 -11 7 69.30 70.01 8.24 o -4 -11 7 45.87 50.60 8.13 o -3 -11 7 46.69 46.26 8.13 o -2 -11 7 66.86 64.65 8.10 o -1 -11 7 18.85 8.57 6.53 < 0 -11 7 16.40 13.41 10.93 < 1 -11 7 11.97 7.88 12.70 < -10 -9 7 22.68 22.90 9.72 < -9 -9 7 13.30 10.14 8.17 < -8 -9 7 33.36 30.20 8.36 o -7 -9 7 51.12 47.88 7.90 o -6 -9 7 28.40 28.86 7.85 o -5 -9 7 120.41 116.71 8.10 o -4 -9 7 83.26 84.97 7.67 o -3 -9 7 80.24 81.34 8.76 o -2 -9 7 117.77 110.14 7.77 o -1 -9 7 24.70 25.48 7.13 o 0 -9 7 46.96 42.30 8.79 o 1 -9 7 30.12 22.07 7.00 o 2 -9 7 11.12 3.20 11.32 < 3 -9 7 20.50 10.28 11.76 < -10 -7 7 9.36 10.73 8.36 < -9 -7 7 18.35 15.94 7.88 < -8 -7 7 41.02 43.97 7.92 o -7 -7 7 46.43 48.47 7.65 o -6 -7 7 93.56 91.43 7.59 o -5 -7 7 73.78 86.38 8.57 o -4 -7 7 104.73 116.87 7.44 o -3 -7 7 104.18 100.80 7.17 o -2 -7 7 70.68 81.70 7.45 o -1 -7 7 88.38 90.11 7.66 o 0 -7 7 42.44 45.70 9.19 o 1 -7 7 37.06 33.17 7.54 o 2 -7 7 16.14 16.00 7.72 < 3 -7 7 8.14 4.82 7.87 < -11 -5 7 3.18 1.16 8.12 < -10 -5 7 4.14 0.67 8.03 < -9 -5 7 10.51 6.75 7.76 < -8 -5 7 14.45 12.65 7.34 < -7 -5 7 19.38 28.64 8.06 o -6 -5 7 42.24 46.45 6.90 o -5 -5 7 51.97 59.21 7.00 o -4 -5 7 77.67 84.58 6.95 o -3 -5 7 75.96 77.10 6.93 o -2 -5 7 48.38 52.74 7.08 o -1 -5 7 37.43 42.72 7.33 o 0 -5 7 16.27 16.09 7.17 < 1 -5 7 11.56 10.08 7.56 < 2 -5 7 8.43 10.14 8.14 < 3 -5 7 3.10 2.96 8.62 < 4 -5 7 2.42 -1.98 9.45 < -11 -3 7 6.76 5.44 7.98 < -10 -3 7 16.63 18.92 7.71 < -9 -3 7 34.61 31.24 8.22 o -8 -3 7 47.84 52.31 7.28 o -7 -3 7 78.48 86.65 7.14 o -6 -3 7 130.65 147.53 7.40 o -5 -3 7 119.91 145.62 7.09 o -4 -3 7 151.40 181.37 7.21 o -3 -3 7 152.93 184.53 7.33 o -2 -3 7 114.94 141.85 7.01 o -1 -3 7 126.57 140.82 7.55 o 0 -3 7 71.86 73.47 7.55 o 1 -3 7 43.65 40.10 9.29 o 2 -3 7 29.70 27.15 8.24 o 3 -3 7 14.95 16.31 8.70 < 4 -3 7 5.23 3.84 9.78 < -12 -1 7 4.25 2.00 10.25 < -11 -1 7 4.55 3.84 7.94 < -10 -1 7 42.34 44.53 7.22 o -9 -1 7 16.34 21.80 7.11 o -8 -1 7 82.21 101.36 7.59 o -7 -1 7 100.51 112.59 7.27 o -6 -1 7 65.21 68.85 6.77 o -5 -1 7 140.59 158.40 7.01 o -4 -1 7 32.76 45.44 6.61 o -3 -1 7 30.96 46.32 6.76 o -2 -1 7 136.57 147.45 7.37 o -1 -1 7 60.29 74.06 7.43 o 0 -1 7 91.51 106.98 7.82 o 1 -1 7 76.44 87.45 9.37 o 2 -1 7 13.63 14.45 8.46 < 3 -1 7 39.52 42.80 8.92 o 4 -1 7 3.43 1.29 9.57 < 5 -1 7 3.45 5.22 9.50 < -12 1 7 4.51 3.70 10.54 < -11 1 7 5.55 3.52 7.13 < -10 1 7 43.67 51.02 7.54 o -9 1 7 13.68 16.37 7.28 < -8 1 7 78.10 100.40 7.30 o -7 1 7 100.81 107.10 7.29 o -6 1 7 41.32 46.89 6.82 o -5 1 7 155.34 170.12 7.08 o -4 1 7 26.33 38.54 6.50 o -3 1 7 24.72 39.80 6.76 o -2 1 7 150.78 157.11 7.19 o -1 1 7 37.54 47.28 7.11 o 0 1 7 91.47 96.96 7.71 o 1 1 7 72.53 80.60 9.46 o 2 1 7 10.85 11.64 8.47 < 3 1 7 40.45 36.93 9.00 o 4 1 7 4.22 5.36 9.85 < 5 1 7 3.62 2.57 9.36 < -11 3 7 5.33 5.14 8.01 < -10 3 7 18.26 17.81 7.60 < -9 3 7 27.59 25.85 8.35 o -8 3 7 44.14 43.71 7.19 o -7 3 7 69.63 79.42 7.08 o -6 3 7 107.35 114.01 7.13 o -5 3 7 120.16 143.89 7.25 o -4 3 7 137.58 175.06 7.27 o -3 3 7 138.92 162.68 9.85 o -2 3 7 115.38 150.70 7.98 o -1 3 7 104.22 114.92 7.56 o 0 3 7 63.52 65.67 7.53 o 1 3 7 40.57 38.35 7.92 o 2 3 7 23.35 22.84 8.47 < 3 3 7 16.56 16.30 8.81 < 4 3 7 4.07 7.40 9.64 < -11 5 7 2.99 3.08 8.23 < -10 5 7 3.47 0.28 8.12 < -9 5 7 10.65 6.06 7.71 < -8 5 7 14.33 15.74 7.22 < -7 5 7 22.99 26.10 8.42 o -6 5 7 44.49 51.26 6.96 o -5 5 7 59.87 68.31 6.98 o -4 5 7 84.85 91.49 7.06 o -3 5 7 83.02 89.09 7.17 o -2 5 7 56.06 66.51 7.12 o -1 5 7 39.78 45.84 7.34 o 0 5 7 19.49 21.76 8.56 < 1 5 7 11.67 17.26 7.67 < 2 5 7 8.38 7.48 8.10 < 3 5 7 2.56 3.30 8.71 < 4 5 7 2.20 0.52 9.47 < -10 7 7 9.86 14.48 8.40 < -9 7 7 22.30 19.01 7.93 < -8 7 7 45.10 46.71 8.03 o -7 7 7 52.33 53.36 7.69 o -6 7 7 110.57 104.42 7.48 o -5 7 7 88.85 103.55 8.91 o -4 7 7 130.48 140.84 7.67 o -3 7 7 130.06 134.28 7.39 o -2 7 7 85.20 101.18 7.38 o -1 7 7 104.92 99.59 7.70 o 0 7 7 48.08 48.44 8.76 o 1 7 7 40.87 41.90 7.69 o 2 7 7 19.81 16.91 7.75 < 3 7 7 8.59 7.55 7.94 < -10 9 7 18.76 14.14 8.23 < -9 9 7 13.24 13.73 8.20 < -8 9 7 27.40 28.86 8.39 o -7 9 7 49.85 46.78 8.12 o -6 9 7 31.70 39.17 8.02 o -5 9 7 118.90 121.76 8.10 o -4 9 7 90.97 77.39 11.16 o -3 9 7 88.16 89.86 7.62 o -2 9 7 116.30 113.77 7.87 o -1 9 7 27.76 33.95 8.38 o 0 9 7 45.95 46.63 7.22 o 1 9 7 24.25 18.43 7.09 < 2 9 7 11.04 4.42 5.88 < 3 9 7 16.92 12.06 11.71 < -8 11 7 10.71 13.43 9.15 < -7 11 7 16.86 19.56 8.60 < -6 11 7 9.89 14.88 8.49 < -5 11 7 68.05 73.90 8.36 o -4 11 7 35.57 43.08 8.08 o -3 11 7 36.18 35.98 8.12 o -2 11 7 65.57 47.46 16.89 < -1 11 7 10.35 11.92 8.31 < 0 11 7 14.61 10.05 5.63 < 1 11 7 10.26 7.61 12.99 < -6 13 7 18.82 17.05 9.31 < -5 13 7 40.35 35.19 9.51 o -4 13 7 28.26 19.77 9.11 < -3 13 7 27.03 19.61 8.61 < -2 13 7 40.40 28.37 9.04 o -1 13 7 17.19 16.71 12.49 < -7 -10 8 51.89 34.49 8.38 o -6 -10 8 0.46 -1.58 9.08 < -5 -10 8 66.40 67.98 9.08 o -4 -10 8 0.30 -4.51 9.50 < -3 -10 8 64.90 62.40 8.89 o -2 -10 8 0.55 -0.16 8.75 < -1 -10 8 48.50 24.77 8.86 < -8 -8 8 42.66 37.14 8.40 o -7 -8 8 1.01 -2.41 8.50 < -6 -8 8 80.93 75.77 9.83 o -5 -8 8 1.49 -0.58 8.22 < -4 -8 8 92.01 92.54 8.79 o -3 -8 8 1.11 3.08 8.47 < -2 -8 8 77.34 74.84 8.58 o -1 -8 8 0.77 1.75 8.70 < 0 -8 8 38.47 32.34 8.79 o -9 -6 8 25.34 22.59 8.29 < -8 -6 8 0.72 -0.96 8.12 < -7 -6 8 57.42 51.93 7.97 o -6 -6 8 0.70 1.08 7.82 < -5 -6 8 82.67 83.62 8.10 o -4 -6 8 0.65 -0.75 8.09 < -3 -6 8 80.62 81.17 8.15 o -2 -6 8 0.76 1.96 8.29 < -1 -6 8 52.91 47.59 8.56 o 0 -6 8 0.74 -1.16 9.39 < 1 -6 8 22.00 16.43 9.25 < -10 -4 8 11.43 13.45 7.28 < -9 -4 8 0.88 3.39 7.54 < -8 -4 8 40.15 46.67 8.23 o -7 -4 8 2.17 -1.10 7.72 < -6 -4 8 71.73 74.79 8.03 o -5 -4 8 2.38 2.13 7.80 < -4 -4 8 80.99 91.91 7.90 o -3 -4 8 2.14 1.65 7.81 < -2 -4 8 67.61 79.85 8.34 o -1 -4 8 1.95 2.00 8.26 < 0 -4 8 35.36 33.75 9.83 o 1 -4 8 1.15 -1.03 9.02 < 2 -4 8 9.23 3.30 9.24 < -10 -2 8 0.51 7.30 8.20 < -9 -2 8 17.50 15.19 8.12 < -8 -2 8 1.08 2.57 7.69 < -7 -2 8 53.46 55.34 7.97 o -6 -2 8 5.05 3.49 7.54 < -5 -2 8 120.54 137.51 7.96 o -4 -2 8 1.96 0.25 7.50 < -3 -2 8 116.09 132.21 8.09 o -2 -2 8 6.60 1.31 7.86 < -1 -2 8 47.14 51.32 8.46 o 0 -2 8 1.27 1.07 9.07 < 1 -2 8 14.11 12.99 9.07 < 2 -2 8 0.41 0.94 9.92 < -10 0 8 39.05 51.64 8.13 o -9 0 8 0.72 0.92 8.25 < -8 0 8 108.16 134.35 7.99 o -7 0 8 0.37 2.01 7.59 < -6 0 8 266.32 289.37 12.58 o -5 0 8 0.71 -0.15 7.39 < -4 0 8 386.79 410.43 10.74 o -3 0 8 0.75 1.32 7.50 < -2 0 8 255.62 278.82 8.92 o -1 0 8 0.32 -1.59 8.44 < 0 0 8 99.84 106.74 12.13 o 1 0 8 1.00 1.81 9.02 < 2 0 8 34.94 32.26 9.75 o -10 2 8 0.46 6.29 8.49 < -9 2 8 13.93 13.41 8.23 < -8 2 8 0.97 2.80 7.50 < -7 2 8 51.47 57.10 7.78 o -6 2 8 5.04 2.85 7.71 < -5 2 8 114.37 132.95 7.98 o -4 2 8 1.85 -2.91 7.53 < -3 2 8 110.15 128.29 7.98 o -2 2 8 6.59 1.55 8.09 < -1 2 8 45.34 44.71 8.65 o 0 2 8 1.24 1.48 10.17 < 1 2 8 10.84 10.08 9.09 < 2 2 8 0.38 -0.34 9.52 < -10 4 8 12.56 7.56 6.97 < -9 4 8 0.87 0.74 7.91 < -8 4 8 41.74 44.44 8.42 o -7 4 8 2.40 -0.44 7.86 < -6 4 8 69.18 79.16 8.09 o -5 4 8 2.46 2.00 7.85 < -4 4 8 73.85 84.62 7.97 o -3 4 8 2.06 -0.12 8.03 < -2 4 8 65.05 76.20 8.36 o -1 4 8 2.03 0.67 8.31 < 0 4 8 36.69 33.91 10.84 o 1 4 8 1.17 1.11 9.16 < 2 4 8 10.18 6.90 9.55 < -9 6 8 28.53 23.98 8.18 < -8 6 8 0.82 -1.98 9.53 < -7 6 8 62.26 67.73 8.65 o -6 6 8 0.76 -2.29 7.86 < -5 6 8 85.02 95.06 8.23 o -4 6 8 0.62 3.02 8.08 < -3 6 8 82.97 89.99 8.44 o -2 6 8 0.76 -1.98 8.44 < -1 6 8 57.54 52.11 8.93 o 0 6 8 0.76 3.17 10.11 < 1 6 8 24.98 18.24 9.31 < -8 8 8 40.25 27.60 8.47 o -7 8 8 1.11 2.82 8.61 < -6 8 8 72.45 71.18 9.87 o -5 8 8 1.57 4.61 8.52 < -4 8 8 79.36 75.39 8.81 o -3 8 8 1.13 3.94 8.33 < -2 8 8 69.16 64.69 8.57 o -1 8 8 0.81 4.91 9.84 < 0 8 8 36.22 28.96 8.89 o -7 10 8 53.18 36.42 8.38 o -6 10 8 0.45 6.53 9.21 < -5 10 8 67.19 67.19 9.05 o -4 10 8 0.20 -4.64 9.89 < -3 10 8 65.80 55.88 8.93 o -2 10 8 0.50 -0.09 8.68 < -1 10 8 50.03 22.91 9.57 < -7 -5 9 2.15 2.96 7.88 < -6 -5 9 4.25 3.81 8.82 < -5 -5 9 3.94 -0.23 9.11 < -4 -5 9 3.72 3.03 8.63 < -3 -5 9 3.84 6.13 9.24 < -2 -5 9 1.76 4.52 8.70 < -8 -3 9 7.98 8.01 7.71 < -7 -3 9 7.73 10.10 8.12 < -6 -3 9 16.47 21.80 7.94 < -5 -3 9 13.50 18.49 8.50 < -4 -3 9 12.89 23.87 8.77 < -3 -3 9 16.27 18.43 8.60 < -2 -3 9 6.95 12.34 9.40 < -1 -3 9 7.24 3.55 9.40 < -8 -1 9 10.72 12.93 8.36 < -7 -1 9 13.35 12.14 8.30 < -6 -1 9 6.47 3.56 8.38 < -5 -1 9 6.46 10.14 8.34 < -4 -1 9 6.39 9.83 8.63 < -3 -1 9 5.87 8.83 8.66 < -2 -1 9 12.21 14.74 9.14 < -1 -1 9 9.68 6.55 9.48 < -8 1 9 8.02 5.91 7.98 < -7 1 9 14.28 15.22 8.10 < -6 1 9 3.02 5.97 8.23 < -5 1 9 7.41 10.69 8.15 < -4 1 9 7.29 13.33 8.40 < -3 1 9 2.61 8.07 8.65 < -2 1 9 13.03 14.55 9.16 < -1 1 9 7.17 1.00 9.53 < -8 3 9 6.68 5.94 7.83 < -7 3 9 7.29 9.95 8.30 < -6 3 9 13.59 15.01 8.06 < -5 3 9 12.71 19.66 8.55 < -4 3 9 12.15 14.92 8.76 < -3 3 9 13.50 11.97 8.97 < -2 3 9 6.58 9.16 9.31 < -1 3 9 6.11 -0.68 9.05 < -7 5 9 3.03 1.66 8.13 < -6 5 9 4.67 11.71 8.67 < -5 5 9 5.22 4.79 8.88 < -4 5 9 4.93 11.25 8.92 < -3 5 9 4.31 4.45 9.61 < -2 5 9 2.53 3.18 8.54 < data_A1-173K _database_code_depnum_ccdc_archive 'CCDC 900430' #TrackingRef '13795_web_deposit_cif_file_0_AllaArakcheeva_1346954147.A1-173 K.cif' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; 4-bromo-4'nitrobenzylidene aniline ; _chemical_name_common BNBA _chemical_formula_moiety 'C13 H9 Br1 N2 O2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C13 H9 Br1 N2 O2' _chemical_formula_weight 305.1 _chemical_melting_point 436 _chemical_compound_source ? _chemical_absolute_configuration ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _space_group_ssg_name A2(\a0\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,-x3+1/2,-x4 3 x1,x2+1/2,x3+1/2,x4 4 -x1,x2,-x3,-x4 _cell_length_a 10.5217(10) _cell_length_b 16.2535(16) _cell_length_c 7.4403(7) _cell_angle_alpha 90 _cell_angle_beta 110.709(7) _cell_angle_gamma 90 _cell_volume 1190.2(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.06980 0.00000 -0.26580 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _cell_special_details ; ? ; _exptl_crystal_density_diffrn 1.7024 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 304 _exptl_absorpt_coefficient_mu 1.724 _exptl_crystal_description irregular _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad ? _exptl_crystal_colour yellow _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device STOE _diffrn_measurement_device_type STOE _diffrn_detector_area_resol_mean ? _diffrn_measurement_method IPDS _diffrn_reflns_number 18324 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 25.66 _diffrn_reflns_theta_full 25.66 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0684 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number none _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; The H-bond characteristics cannot be listed in traditional way because of each distance and each angle is characterized by three numbers, namely, average, minimal and maximal values. The corresponding values are listed at the end of the distance list and at the end of angle list respectively ; _reflns_number_total 6701 _reflns_number_gt 4686 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef ? _refine_ls_R_factor_gt 0.0473 _refine_ls_wR_factor_gt 0.0448 _refine_ls_R_factor_all 0.0718 _refine_ls_wR_factor_ref 0.0471 _refine_ls_goodness_of_fit_ref 1.76 _refine_ls_goodness_of_fit_gt 2.01 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 6701 _refine_ls_number_parameters 194 _refine_ls_number_restraints 0 _refine_ls_number_constraints 36 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0364 _refine_ls_shift/su_mean 0.0066 _refine_diff_density_max 0.32 _refine_diff_density_min -0.30 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 4000(1000) _refine_ls_abs_structure_details ; 3212 of Friedel pairs used in the refinement ; _refine_ls_abs_structure_Flack 0.01(1) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Br -0.290 2.460 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection unknown _computing_cell_refinement unknown _computing_data_reduction unknown _computing_structure_solution unknown _computing_structure_refinement ? _computing_molecular_graphics unknown _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1a Br 0.5076(3) -0.499975 0.4968(4) Uani 0.0428(4) 4 0.25 d . . . C1a C 0.4968(7) -0.6163(2) 0.4979(7) Uani 0.0367(16) 4 0.25 d . . . C2a C 0.6075(8) -0.6626(4) 0.5922(9) Uani 0.040(2) 4 0.25 d . . . C3a C 0.5990(7) -0.7488(3) 0.5925(9) Uani 0.045(2) 4 0.25 d . . . C4a C 0.4772(9) -0.7873(4) 0.4965(9) Uani 0.042(3) 4 0.25 d . . . C5a C 0.3658(7) -0.7389(3) 0.4017(10) Uani 0.044(2) 4 0.25 d . . . C6a C 0.3731(7) -0.6527(3) 0.4002(9) Uani 0.037(2) 4 0.25 d . . . N1a N 0.4497(7) -0.8739(3) 0.4816(9) Uani 0.045(2) 4 0.25 d . . . C7a C 0.5456(7) -0.9235(4) 0.5176(9) Uani 0.048(2) 4 0.25 d . . . C8a C 0.5227(7) -1.0128(3) 0.5050(9) Uani 0.047(3) 4 0.25 d . . . C9a C 0.6326(8) -1.0634(3) 0.5426(13) Uani 0.053(2) 4 0.25 d . . . C10a C 0.6189(8) -1.1489(3) 0.5336(13) Uani 0.049(2) 4 0.25 d . . . C11a C 0.4902(11) -1.1817(3) 0.4853(11) Uani 0.040(2) 4 0.25 d . . . C12a C 0.3769(9) -1.1333(3) 0.4463(12) Uani 0.049(3) 4 0.25 d . . . C13a C 0.3968(8) -1.0468(3) 0.4577(11) Uani 0.049(2) 4 0.25 d . . . N2a N 0.4791(9) -1.2717(3) 0.4770(12) Uani 0.053(2) 4 0.25 d . . . O1a O 0.3633(8) -1.2999(2) 0.4335(14) Uani 0.065(2) 4 0.25 d . . . O2a O 0.5807(8) -1.3122(3) 0.5121(14) Uani 0.066(2) 4 0.25 d . . . H2a H 0.692768 -0.636185 0.659415 Uiso 0.0483 4 0.25 d . . . H3a H 0.678076 -0.780912 0.659821 Uiso 0.0542 4 0.25 d . . . H5a H 0.280448 -0.765172 0.334344 Uiso 0.0523 4 0.25 d . . . H6a H 0.294447 -0.620096 0.33331 Uiso 0.0445 4 0.25 d . . . H7a H 0.636791 -0.902903 0.554385 Uiso 0.0577 4 0.25 d . . . H9a H 0.721498 -1.03965 0.57608 Uiso 0.0634 4 0.25 d . . . H10a H 0.696931 -1.183915 0.560333 Uiso 0.0584 4 0.25 d . . . H12a H 0.287907 -1.15695 0.41278 Uiso 0.0594 4 0.25 d . . . H13a H 0.319412 -1.011247 0.431302 Uiso 0.0588 4 0.25 d . . . Br1b Br 0.0169(5) -0.74870(16) 0.0061(8) Uani 0.0428(6) 4 0.25 d . . . C1b C 0.0080(8) -0.8651(3) -0.0038(12) Uani 0.037(2) 4 0.25 d . . . C2b C 0.1199(9) -0.9108(4) 0.0155(14) Uani 0.040(3) 4 0.25 d . . . C3b C 0.1127(8) -0.9970(3) 0.0080(13) Uani 0.045(3) 4 0.25 d . . . C4b C -0.0087(10) -1.0362(4) -0.0191(14) Uani 0.042(3) 4 0.25 d . . . C5b C -0.1212(8) -0.9884(3) -0.0385(14) Uani 0.044(3) 4 0.25 d . . . C6b C -0.1154(8) -0.9021(3) -0.0313(13) Uani 0.037(3) 4 0.25 d . . . N1b N -0.0348(8) -1.1230(4) -0.0306(13) Uani 0.045(3) 4 0.25 d . . . C7b C 0.0618(8) -1.1720(4) 0.0318(14) Uani 0.048(3) 4 0.25 d . . . C8b C 0.0402(8) -1.2615(4) 0.0226(14) Uani 0.047(3) 4 0.25 d . . . C9b C 0.1508(9) -1.3114(4) 0.0975(16) Uani 0.053(3) 4 0.25 d . . . C10b C 0.1385(9) -1.3969(3) 0.0942(17) Uani 0.049(3) 4 0.25 d . . . C11b C 0.0105(11) -1.4305(4) 0.0125(17) Uani 0.040(3) 4 0.25 d . . . C12b C -0.1034(10) -1.3828(4) -0.0645(17) Uani 0.049(3) 4 0.25 d . . . C13b C -0.0849(8) -1.2961(3) -0.0573(15) Uani 0.049(3) 4 0.25 d . . . N2b N 0.0008(9) -1.5206(3) 0.0111(16) Uani 0.053(3) 4 0.25 d . . . O1b O -0.1144(9) -1.5495(3) -0.0625(17) Uani 0.065(3) 4 0.25 d . . . O2b O 0.1029(9) -1.5604(3) 0.0798(17) Uani 0.066(3) 4 0.25 d . . . H2b H 0.204911 -0.883948 0.034508 Uiso 0.0483 4 0.25 d . . . H3b H 0.192622 -1.02877 0.021845 Uiso 0.0542 4 0.25 d . . . H5b H -0.206372 -1.015129 -0.057571 Uiso 0.0523 4 0.25 d . . . H6b H -0.194784 -0.869962 -0.044991 Uiso 0.0445 4 0.25 d . . . H7b H 0.152529 -1.150823 0.087158 Uiso 0.0577 4 0.25 d . . . H9b H 0.239238 -1.287016 0.153923 Uiso 0.0634 4 0.25 d . . . H10b H 0.216965 -1.431412 0.147319 Uiso 0.0584 4 0.25 d . . . H12b H -0.191922 -1.406995 -0.120947 Uiso 0.0594 4 0.25 d . . . H13b H -0.162741 -1.261119 -0.110098 Uiso 0.0588 4 0.25 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1a Br 0.0604(8) 0.0268(2) 0.0441(7) 0.0018(8) 0.0222(7) 0.0019(4) C1a C 0.048(3) 0.0331(17) 0.032(2) -0.005(3) 0.018(3) -0.001(2) C2a C 0.035(4) 0.035(3) 0.048(3) -0.008(3) 0.012(3) -0.012(2) C3a C 0.057(4) 0.027(3) 0.049(3) 0.008(3) 0.015(3) 0.004(2) C4a C 0.051(5) 0.034(3) 0.036(3) -0.007(3) 0.011(3) -0.005(2) C5a C 0.056(4) 0.023(3) 0.052(3) -0.003(3) 0.020(3) 0.002(2) C6a C 0.035(4) 0.037(3) 0.034(3) 0.005(3) 0.007(3) -0.002(2) N1a N 0.054(4) 0.032(2) 0.048(2) 0.008(3) 0.014(3) 0.003(2) C7a C 0.044(4) 0.051(4) 0.053(3) -0.003(3) 0.023(3) -0.001(3) C8a C 0.083(4) 0.019(4) 0.031(3) 0.012(3) 0.009(4) 0.003(2) C9a C 0.072(4) 0.031(2) 0.057(4) -0.003(3) 0.024(3) -0.004(2) C10a C 0.062(4) 0.026(2) 0.057(3) -0.001(2) 0.019(3) -0.005(2) C11a C 0.049(4) 0.033(3) 0.040(2) -0.001(3) 0.020(3) -0.006(2) C12a C 0.048(4) 0.048(4) 0.048(4) -0.010(3) 0.011(3) -0.009(2) C13a C 0.064(4) 0.042(3) 0.043(3) 0.024(3) 0.022(3) 0.008(2) N2a N 0.063(4) 0.045(3) 0.057(3) -0.005(3) 0.030(3) -0.010(2) O1a O 0.060(3) 0.035(3) 0.106(4) -0.020(2) 0.037(3) -0.014(2) O2a O 0.058(3) 0.038(3) 0.101(3) 0.007(2) 0.029(3) -0.007(2) Br1b Br 0.0604(8) 0.0269(2) 0.0431(12) 0.0022(8) 0.0207(9) -0.0004(7) C1b C 0.048(3) 0.0330(17) 0.031(4) -0.005(3) 0.016(3) -0.003(3) C2b C 0.036(4) 0.035(3) 0.049(6) -0.008(3) 0.013(4) 0.006(3) C3b C 0.057(4) 0.027(3) 0.056(5) 0.009(3) 0.025(4) 0.002(3) C4b C 0.051(5) 0.034(3) 0.047(6) -0.007(3) 0.025(5) 0.000(3) C5b C 0.056(4) 0.023(3) 0.052(6) -0.003(3) 0.020(4) -0.003(3) C6b C 0.035(3) 0.037(3) 0.043(5) 0.005(3) 0.018(4) 0.006(3) N1b N 0.053(4) 0.032(2) 0.054(5) 0.008(3) 0.023(4) 0.004(3) C7b C 0.045(3) 0.051(4) 0.043(6) -0.003(3) 0.009(4) -0.001(3) C8b C 0.082(4) 0.019(4) 0.060(6) 0.013(3) 0.050(5) 0.007(3) C9b C 0.072(4) 0.031(2) 0.058(6) -0.003(3) 0.027(4) 0.002(3) C10b C 0.062(4) 0.026(2) 0.061(6) -0.001(2) 0.025(4) 0.004(3) C11b C 0.049(4) 0.033(3) 0.036(5) -0.001(3) 0.015(4) 0.006(3) C12b C 0.048(4) 0.048(4) 0.057(7) -0.010(3) 0.023(5) 0.001(3) C13b C 0.063(4) 0.043(3) 0.044(6) 0.024(3) 0.023(4) 0.009(3) N2b N 0.063(4) 0.045(3) 0.046(5) -0.005(3) 0.015(4) 0.006(3) O1b O 0.061(3) 0.034(3) 0.084(6) -0.020(2) 0.006(4) 0.000(3) O2b O 0.059(3) 0.038(3) 0.089(5) 0.007(2) 0.012(4) 0.012(3) loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.06980 0.00000 -0.26580 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Br1a 0.75 0.5 C1a 0.75 0.5 C2a 0.75 0.5 C3a 0.75 0.5 C4a 0.75 0.5 C5a 0.75 0.5 C6a 0.75 0.5 N1a 0.75 0.5 C7a 0.75 0.5 C8a 0.75 0.5 C9a 0.75 0.5 C10a 0.75 0.5 C11a 0.75 0.5 C12a 0.75 0.5 C13a 0.75 0.5 N2a 0.75 0.5 O1a 0.75 0.5 O2a 0.75 0.5 H2a 0.75 0.5 H3a 0.75 0.5 H5a 0.75 0.5 H6a 0.75 0.5 H7a 0.75 0.5 H9a 0.75 0.5 H10a 0.75 0.5 H12a 0.75 0.5 H13a 0.75 0.5 Br1b 0.25 0.5 C1b 0.25 0.5 C2b 0.25 0.5 C3b 0.25 0.5 C4b 0.25 0.5 C5b 0.25 0.5 C6b 0.25 0.5 N1b 0.25 0.5 C7b 0.25 0.5 C8b 0.25 0.5 C9b 0.25 0.5 C10b 0.25 0.5 C11b 0.25 0.5 C12b 0.25 0.5 C13b 0.25 0.5 N2b 0.25 0.5 O1b 0.25 0.5 O2b 0.25 0.5 H2b 0.25 0.5 H3b 0.25 0.5 H5b 0.25 0.5 H6b 0.25 0.5 H7b 0.25 0.5 H9b 0.25 0.5 H10b 0.25 0.5 H12b 0.25 0.5 H13b 0.25 0.5 loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Br1a x 1 0.011(2) 0.0067(10) Br1a y 1 0.0044(9) 0.01139(10) Br1a z 1 -0.014(4) 0.0025(15) C1a x 1 0.0087(19) 0.0070(8) C1a y 1 0.0045(9) 0.01141(10) C1a z 1 -0.010(3) 0.0049(13) C2a x 1 0.009(2) 0.0130(8) C2a y 1 0.0040(9) 0.01106(13) C2a z 1 -0.014(4) -0.0239(13) C3a x 1 0.0076(19) 0.0131(7) C3a y 1 0.0041(9) 0.01108(13) C3a z 1 -0.011(3) -0.0220(11) C4a x 1 0.0057(14) 0.0071(7) C4a y 1 0.0047(9) 0.01144(10) C4a z 1 -0.003(3) 0.0094(10) C5a x 1 0.005(2) 0.0011(8) C5a y 1 0.0052(9) 0.01179(15) C5a z 1 0.001(4) 0.0384(13) C6a x 1 0.007(2) 0.0009(8) C6a y 1 0.0051(9) 0.01178(14) C6a z 1 -0.002(4) 0.0368(14) N1a x 1 0.0040(13) 0.0063(6) N1a y 1 0.0049(9) 0.01152(11) N1a z 1 0.001(3) 0.0162(10) C7a x 1 0.0026(13) 0.0040(6) C7a y 1 0.0041(9) 0.01129(11) C7a z 1 -0.003(3) -0.0126(10) C8a x 1 0.0009(14) 0.0032(7) C8a y 1 0.0043(9) 0.01135(10) C8a z 1 0.001(3) -0.0071(10) C9a x 1 -0.0006(18) 0.0000(7) C9a y 1 0.0033(9) 0.01109(13) C9a z 1 -0.005(4) -0.0403(12) C10a x 1 -0.0024(19) -0.0009(8) C10a y 1 0.0034(9) 0.01112(13) C10a z 1 -0.001(4) -0.0374(13) C11a x 1 -0.0025(19) 0.0014(8) C11a y 1 0.0045(9) 0.01144(10) C11a z 1 0.007(3) 0.0001(13) C12a x 1 -0.001(2) 0.0047(8) C12a y 1 0.0054(9) 0.01171(13) C12a z 1 0.013(4) 0.0343(13) C13a x 1 0.0008(17) 0.0055(7) C13a y 1 0.0053(9) 0.01165(13) C13a z 1 0.009(4) 0.0297(12) N2a x 1 -0.004(2) 0.0004(10) N2a y 1 0.0045(9) 0.01147(11) N2a z 1 0.011(4) 0.0021(15) O1a x 1 -0.004(3) 0.0025(10) O1a y 1 0.0055(9) 0.01175(14) O1a z 1 0.019(5) 0.0360(17) O2a x 1 -0.006(2) -0.0025(10) O2a y 1 0.0037(9) 0.01123(11) O2a z 1 0.006(4) -0.0285(16) H2a x 1 0.010(3) 0.0172(9) H2a y 1 0.0036(10) 0.01080(18) H2a z 1 -0.020(5) -0.0459(15) H3a x 1 0.008(3) 0.0174(8) H3a y 1 0.0038(10) 0.01083(17) H3a z 1 -0.014(5) -0.0426(13) H5a x 1 0.004(3) -0.0031(8) H5a y 1 0.0056(10) 0.0120(2) H5a z 1 0.006(6) 0.0604(14) H6a x 1 0.007(3) -0.0034(9) H6a y 1 0.0054(10) 0.01202(19) H6a z 1 0.001(6) 0.0573(16) H7a x 1 0.0028(16) 0.0027(7) H7a y 1 0.0034(9) 0.01106(13) H7a z 1 -0.009(4) -0.0390(11) H9a x 1 -0.001(2) -0.0016(7) H9a y 1 0.0026(10) 0.01087(17) H9a z 1 -0.011(6) -0.0662(14) H10a x 1 -0.003(2) -0.0032(9) H10a y 1 0.0028(9) 0.01094(16) H10a z 1 -0.005(5) -0.0610(15) H12a x 1 -0.001(2) 0.0063(8) H12a y 1 0.0061(10) 0.01192(18) H12a z 1 0.019(6) 0.0603(16) H13a x 1 0.0019(19) 0.0078(7) H13a y 1 0.0059(9) 0.01184(16) H13a z 1 0.013(5) 0.0530(13) Br1b x 1 -0.036(2) 0.0237(14) Br1b y 1 0.0031(6) -0.01707(11) Br1b z 1 -0.021(4) 0.003(3) C1b x 1 -0.030(2) 0.0192(12) C1b y 1 0.0029(6) -0.01699(11) C1b z 1 -0.019(4) 0.005(2) C2b x 1 -0.027(2) 0.0132(11) C2b y 1 0.0052(7) -0.01851(16) C2b z 1 -0.016(4) -0.021(2) C3b x 1 -0.023(2) 0.0099(10) C3b y 1 0.0050(7) -0.01845(16) C3b z 1 -0.014(4) -0.0186(18) C4b x 1 -0.0208(16) 0.0128(9) C4b y 1 0.0026(6) -0.01682(11) C4b z 1 -0.016(3) 0.0100(16) C5b x 1 -0.024(2) 0.0189(10) C5b y 1 0.0004(7) -0.01529(18) C5b z 1 -0.019(5) 0.0362(18) C6b x 1 -0.028(2) 0.0222(11) C6b y 1 0.0005(7) -0.01534(18) C6b z 1 -0.021(5) 0.035(2) N1b x 1 -0.0162(16) 0.0101(9) N1b y 1 0.0021(6) -0.01650(12) N1b z 1 -0.015(3) 0.0164(15) C7b x 1 -0.0137(16) 0.0103(9) C7b y 1 0.0040(6) -0.01759(12) C7b z 1 -0.012(3) -0.0032(15) C8b x 1 -0.0090(16) 0.0075(9) C8b y 1 0.0036(6) -0.01732(11) C8b z 1 -0.010(3) 0.0023(16) C9b x 1 -0.007(2) 0.0083(10) C9b y 1 0.0057(7) -0.01854(16) C9b z 1 -0.007(5) -0.0200(18) C10b x 1 -0.002(2) 0.0059(11) C10b y 1 0.0055(7) -0.01838(15) C10b z 1 -0.006(5) -0.016(2) C11b x 1 0.000(2) 0.0026(12) C11b y 1 0.0030(6) -0.01694(11) C11b z 1 -0.008(4) 0.010(2) C12b x 1 -0.002(2) 0.0017(11) C12b y 1 0.0008(7) -0.01568(17) C12b z 1 -0.011(5) 0.033(2) C13b x 1 -0.0069(19) 0.0043(10) C13b y 1 0.0011(7) -0.01591(15) C13b z 1 -0.012(4) 0.0285(18) N2b x 1 0.005(2) 0.0001(13) N2b y 1 0.0028(6) -0.01681(11) N2b z 1 -0.006(4) 0.013(2) O1b x 1 0.007(3) -0.0028(14) O1b y 1 0.0005(7) -0.01551(18) O1b z 1 -0.008(6) 0.037(3) O2b x 1 0.007(3) 0.0010(14) O2b y 1 0.0048(6) -0.01794(13) O2b z 1 -0.003(5) -0.007(3) H2b x 1 -0.028(3) 0.0112(12) H2b y 1 0.0069(7) -0.0196(2) H2b z 1 -0.015(6) -0.041(2) H3b x 1 -0.021(3) 0.0056(10) H3b y 1 0.0066(7) -0.0195(2) H3b z 1 -0.012(6) -0.0371(18) H5b x 1 -0.023(3) 0.0209(10) H5b y 1 -0.0013(8) -0.0142(3) H5b z 1 -0.021(7) 0.056(2) H6b x 1 -0.030(3) 0.0265(12) H6b y 1 -0.0011(7) -0.0143(3) H6b z 1 -0.023(7) 0.053(2) H7b x 1 -0.0150(19) 0.0122(9) H7b y 1 0.0057(7) -0.01862(17) H7b z 1 -0.011(4) -0.0223(16) H9b x 1 -0.008(2) 0.0106(10) H9b y 1 0.0074(7) -0.0195(2) H9b z 1 -0.006(6) -0.0385(19) H10b x 1 0.000(2) 0.0065(12) H10b y 1 0.0070(7) -0.0193(2) H10b z 1 -0.004(6) -0.032(2) H12b x 1 -0.001(3) -0.0006(12) H12b y 1 -0.0010(7) -0.0147(2) H12b z 1 -0.012(7) 0.052(2) H13b x 1 -0.009(2) 0.0037(10) H13b y 1 -0.0004(7) -0.0150(2) H13b z 1 -0.014(6) 0.0441(18) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Br1a C1a . . 1.894(12) 1.894(11) 1.89(2) yes Br1a C2a . . 2.844(15) 2.841(8) 2.85(2) yes Br1a C6a . . 2.827(16) 2.822(9) 2.85(3) yes Br1a O2a . 1_5655 3.145(14) 3.08(2) 3.172(7) yes C1a C2a . . 1.364(19) 1.356(12) 1.38(3) yes C1a C3a . . 2.402(15) 2.399(8) 2.41(2) yes C1a C4a . . 2.787(14) 2.787(12) 2.79(2) yes C1a C5a . . 2.391(16) 2.385(10) 2.41(2) yes C1a C6a . . 1.39(2) 1.380(13) 1.42(3) yes C2a C3a . . 1.403(15) 1.403(13) 1.40(2) yes C2a C4a . . 2.414(17) 2.409(11) 2.44(2) yes C2a C5a . . 2.75(2) 2.732(14) 2.80(3) yes C2a C6a . . 2.40(2) 2.379(15) 2.45(3) yes C3a C4a . . 1.385(18) 1.377(13) 1.41(3) yes C3a C5a . . 2.38(2) 2.366(13) 2.44(3) yes C3a C6a . . 2.795(19) 2.780(12) 2.83(3) yes C3a N1a . . 2.530(16) 2.523(10) 2.56(2) yes C3a C7a . . 2.912(15) 2.910(10) 2.92(2) yes C4a C5a . . 1.387(18) 1.380(12) 1.41(3) yes C4a C6a . . 2.442(16) 2.438(9) 2.45(2) yes C4a N1a . . 1.434(15) 1.433(10) 1.44(2) yes C4a C7a . . 2.318(15) 2.316(10) 2.32(2) yes C5a C6a . . 1.404(14) 1.404(14) 1.40(2) yes C5a N1a . . 2.363(15) 2.360(8) 2.37(2) yes N1a C7a . . 1.251(17) 1.245(12) 1.27(2) yes N1a C8a . . 2.374(15) 2.372(9) 2.38(2) yes N1a C13a . . 2.859(14) 2.858(10) 2.86(2) yes C7a C8a . . 1.470(15) 1.470(11) 1.47(2) yes C7a C9a . . 2.437(16) 2.434(10) 2.44(2) yes C7a C13a . . 2.491(16) 2.484(11) 2.51(2) yes C8a C9a . . 1.372(19) 1.365(13) 1.39(3) yes C8a C10a . . 2.414(16) 2.410(10) 2.42(2) yes C8a C11a . . 2.764(14) 2.763(11) 2.77(2) yes C8a C12a . . 2.436(17) 2.430(12) 2.46(3) yes C8a C13a . . 1.370(19) 1.361(14) 1.40(3) yes C9a C10a . . 1.396(14) 1.396(11) 1.40(2) yes C9a C11a . . 2.388(18) 2.381(13) 2.41(3) yes C9a C12a . . 2.79(2) 2.771(16) 2.85(3) yes C9a C13a . . 2.37(2) 2.349(16) 2.42(3) yes C9a O1b . 3_6555 3.13(5) 3.10(5) 3.16(5) yes C9a O2b . 2_6555 3.24(3) 3.04(4) 3.32(4) yes C10a C11a . . 1.39(2) 1.379(18) 1.42(3) yes C10a C12a . . 2.43(2) 2.408(17) 2.48(4) yes C10a C13a . . 2.77(2) 2.758(14) 2.81(3) yes C10a N2a . . 2.432(18) 2.426(12) 2.45(3) yes C10a O2a . . 2.680(14) 2.680(10) 2.68(2) yes C11a C12a . . 1.38(2) 1.371(16) 1.40(3) yes C11a C13a . . 2.386(16) 2.383(10) 2.39(2) yes C11a N2a . . 1.467(14) 1.467(12) 1.47(2) yes C11a O1a . . 2.299(19) 2.293(13) 2.32(3) yes C11a O2a . . 2.307(17) 2.304(10) 2.31(2) yes C12a C13a . . 1.421(15) 1.421(11) 1.42(2) yes C12a N2a . . 2.472(17) 2.469(10) 2.48(3) yes C12a O1a . . 2.712(14) 2.711(13) 2.71(2) yes N2a O1a . . 1.24(3) 1.233(18) 1.27(4) yes N2a O2a . . 1.21(2) 1.202(16) 1.23(4) yes O1a O2a . . 2.18(3) 2.160(19) 2.23(4) yes O1a C6b . 2_5455 3.41(3) 3.06(4) 3.54(2) yes O1a C9b . . 2.88(4) 2.84(3) 2.93(4) yes Br1b C1b . . 1.894(10) 1.894(8) 1.897(15) yes Br1b C2b . . 2.843(16) 2.841(12) 2.85(2) yes Br1b C6b . . 2.825(17) 2.822(12) 2.84(2) yes C1b C2b . . 1.36(3) 1.356(19) 1.37(3) yes C1b C3b . . 2.401(16) 2.399(12) 2.41(2) yes C1b C4b . . 2.787(12) 2.787(9) 2.791(16) yes C1b C5b . . 2.389(18) 2.385(13) 2.40(2) yes C1b C6b . . 1.39(3) 1.380(19) 1.40(3) yes C2b C3b . . 1.404(13) 1.403(11) 1.406(17) yes C2b C4b . . 2.413(18) 2.409(14) 2.42(2) yes C2b C5b . . 2.74(3) 2.733(19) 2.77(3) yes C2b C6b . . 2.39(3) 2.38(2) 2.42(4) yes C3b C4b . . 1.38(2) 1.377(18) 1.39(3) yes C3b C5b . . 2.38(3) 2.37(2) 2.40(3) yes C3b C6b . . 2.79(3) 2.781(18) 2.81(3) yes C3b N1b . . 2.528(17) 2.523(13) 2.54(2) yes C3b C7b . . 2.911(14) 2.911(11) 2.914(18) yes C4b C5b . . 1.38(2) 1.380(18) 1.40(3) yes C4b C6b . . 2.440(17) 2.438(13) 2.45(2) yes C4b N1b . . 1.434(13) 1.434(10) 1.436(17) yes C4b C7b . . 2.317(14) 2.316(11) 2.320(18) yes C5b C6b . . 1.404(13) 1.404(11) 1.406(17) yes C5b N1b . . 2.362(15) 2.361(12) 2.37(2) yes N1b C7b . . 1.248(17) 1.245(13) 1.26(2) yes N1b C8b . . 2.373(13) 2.372(11) 2.376(18) yes N1b C13b . . 2.859(13) 2.858(10) 2.864(17) yes C7b C8b . . 1.470(13) 1.470(11) 1.472(17) yes C7b C9b . . 2.435(15) 2.434(11) 2.439(19) yes C7b C13b . . 2.489(16) 2.484(13) 2.50(2) yes C8b C9b . . 1.369(19) 1.365(15) 1.38(2) yes C8b C10b . . 2.412(15) 2.411(11) 2.416(19) yes C8b C11b . . 2.764(13) 2.764(10) 2.768(17) yes C8b C12b . . 2.435(17) 2.430(13) 2.45(2) yes C8b C13b . . 1.37(2) 1.361(16) 1.38(2) yes C9b C10b . . 1.396(13) 1.396(10) 1.398(17) yes C9b C11b . . 2.386(18) 2.381(14) 2.40(2) yes C9b C12b . . 2.78(2) 2.771(18) 2.81(3) yes C9b C13b . . 2.36(2) 2.350(18) 2.38(3) yes C10b C11b . . 1.38(2) 1.379(19) 1.40(3) yes C10b C12b . . 2.42(3) 2.408(19) 2.44(3) yes C10b C13b . . 2.76(2) 2.758(15) 2.78(3) yes C10b N2b . . 2.431(18) 2.426(14) 2.44(2) yes C10b O2b . . 2.681(12) 2.680(10) 2.685(17) yes C11b C12b . . 1.37(2) 1.371(18) 1.38(3) yes C11b C13b . . 2.384(15) 2.383(11) 2.39(2) yes C11b N2b . . 1.467(12) 1.467(10) 1.469(17) yes C11b O1b . . 2.297(19) 2.294(14) 2.31(2) yes C11b O2b . . 2.305(16) 2.304(12) 2.31(2) yes C12b C13b . . 1.421(13) 1.421(10) 1.423(17) yes C12b N2b . . 2.470(16) 2.469(12) 2.47(2) yes C12b O1b . . 2.712(13) 2.711(11) 2.715(17) yes N2b O1b . . 1.24(3) 1.23(2) 1.25(3) yes N2b O2b . . 1.21(2) 1.202(19) 1.21(3) yes O1b O2b . . 2.17(3) 2.16(2) 2.19(4) yes C2a H2a . . 0.97(2) 0.960(13) 0.99(3) yes C2a O1b . 1_6665 3.68(3) 3.67(3) 3.69(3) yes C2a O2b . 4_6665 3.54(2) 3.51(3) 3.549(19) yes C6a H6a . . 0.97(2) 0.960(11) 0.98(3) yes C6a O1b . 4_5655 3.42(2) 3.37(3) 3.48(3) yes C6a O2b . 1_5655 3.47(3) 3.46(3) 3.49(3) yes H2a O2b . 4_6665 2.62(2) 2.55(3) 2.72(4) yes H6a O1b . 4_5655 2.48(3) 2.41(4) 2.57(3) yes H6a O2b . 1_5655 2.61(4) 2.61(4) 2.62(4) yes C2b O1a . 3_5545 3.41(4) 3.38(4) 3.44(4) yes C2b O2a . 2_6555 3.59(3) 3.47(2) 3.90(4) yes C2b H2b . . 0.96(3) 0.960(18) 0.97(4) yes C6b O1a . 2_5555 3.41(3) 3.05(4) 3.54(2) yes C6b O2a . 3_4545 3.37(4) 3.33(4) 3.41(4) yes C6b H6b . . 0.96(3) 0.960(17) 0.97(4) yes H2b O1a . 3_5545 2.47(5) 2.44(5) 2.49(4) yes H2b O2a . 2_6555 2.66(3) 2.54(2) 3.00(5) yes H6b O1a . 2_5555 2.50(4) 2.20(5) 2.62(2) yes H6b O2a . 3_4545 2.50(5) 2.47(5) 2.53(5) yes C3a H3a . . 0.965(19) 0.960(10) 0.98(3) yes C3a Br1b . 1_6565 4.41(3) 4.30(3) 4.51(3) yes C5a H5a . . 0.97(2) 0.960(12) 0.99(3) yes C5a Br1b . . 4.25(3) 4.14(3) 4.38(3) yes C10a H10a . . 0.96(2) 0.960(13) 0.98(3) yes C10a Br1b . 3_6455 4.00(4) 3.95(4) 4.06(4) yes C10a Br1b . 2_6455 4.27(3) 4.12(2) 4.68(4) yes C12a H12a . . 0.97(2) 0.960(15) 0.99(4) yes C12a Br1b . 3_5455 4.47(4) 4.43(4) 4.51(4) yes C12a Br1b . 2_5455 4.72(3) 4.25(4) 4.89(2) yes H3a Br1b . 4_6565 3.25(2) 3.146(17) 3.45(3) yes H5a Br1b . . 3.48(3) 3.39(4) 3.60(3) yes H5a Br1b . 4_5555 3.26(2) 2.97(3) 3.37(2) yes H10a Br1b . 3_6455 3.07(4) 3.02(4) 3.12(4) yes H10a Br1b . 2_6455 3.41(3) 3.26(2) 3.76(4) yes H12a Br1b . 3_5455 3.65(4) 3.61(4) 3.68(4) yes H12a Br1b . 2_5455 3.82(3) 3.27(4) 4.01(3) yes C3b Br1a . 3_5445 4.26(4) 4.25(4) 4.26(4) yes C3b Br1a . 2_6455 4.02(3) 3.92(4) 4.21(4) yes C3b H3b . . 0.96(3) 0.960(15) 0.97(3) yes C5b Br1a . 3_4445 3.60(4) 3.60(4) 3.60(4) yes C5b Br1a . 2_5455 4.20(3) 4.12(4) 4.23(4) yes C5b H5b . . 0.96(3) 0.960(17) 0.97(3) yes C10b Br1a . 1_5455 4.43(3) 4.40(3) 4.48(3) yes C10b Br1a . 4_6465 4.19(2) 4.12(3) 4.27(3) yes C12b H12b . . 0.96(2) 0.960(17) 0.97(3) yes H3b Br1a . 3_5445 3.48(4) 3.48(4) 3.49(4) yes H3b Br1a . 2_6455 3.26(3) 3.16(4) 3.41(4) yes H5b Br1a . 3_4445 2.88(5) 2.87(5) 2.88(5) yes H5b Br1a . 2_5455 3.38(3) 3.29(5) 3.50(5) yes H10b Br1a . 1_5455 3.49(3) 3.47(3) 3.52(3) yes H10b Br1a . 4_6465 3.32(2) 3.22(3) 3.45(3) yes H12b Br1a . 1_4445 3.87(3) 3.85(4) 3.88(3) yes H12b Br1a . 4_5455 3.82(2) 3.72(3) 3.87(3) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag C1a Br1a C2a . . . 24.3(5) 24.2(4) 24.9(7) yes C1a Br1a C6a . . . 25.7(5) 25.5(4) 26.1(7) yes C2a Br1a C6a . . . 50.0(4) 49.7(3) 51.0(5) yes Br1a C1a C2a . . . 120.7(10) 119.9(14) 121.0(7) yes Br1a C1a C3a . . . 151.0(9) 150.3(13) 151.2(6) yes Br1a C1a C4a . . . 179.2(9) 179.2(13) 179.2(6) yes Br1a C1a C5a . . . 149.4(9) 148.9(13) 149.6(6) yes Br1a C1a C6a . . . 118.1(9) 117.8(12) 118.2(6) yes C2a C1a C3a . . . 30.2(6) 30.1(8) 30.4(9) yes C2a C1a C4a . . . 60.0(7) 59.8(4) 60.9(10) yes C2a C1a C5a . . . 89.9(7) 89.5(4) 91.1(11) yes C2a C1a C6a . . . 121.2(9) 120.8(5) 122.2(13) yes C3a C1a C4a . . . 29.8(4) 29.6(3) 30.4(5) yes C3a C1a C5a . . . 59.7(4) 59.3(3) 60.7(6) yes C3a C1a C6a . . . 91.0(6) 90.6(4) 91.8(9) yes C4a C1a C5a . . . 29.8(3) 29.7(3) 30.3(4) yes C4a C1a C6a . . . 61.2(5) 61.0(4) 61.5(7) yes C5a C1a C6a . . . 31.3(5) 31.1(6) 31.4(6) yes Br1a C2a C1a . . . 34.9(5) 34.8(7) 35.2(7) yes Br1a C2a C3a . . . 155.4(11) 154.9(15) 155.6(8) yes Br1a C2a C4a . . . 125.6(7) 124.6(10) 126.0(5) yes Br1a C2a C5a . . . 95.3(6) 94.5(8) 95.7(4) yes Br1a C2a C6a . . . 64.6(5) 64.3(6) 64.7(3) yes C1a C2a C3a . . . 120.5(12) 119.7(17) 120.7(9) yes C1a C2a C4a . . . 90.7(9) 89.4(13) 91.1(6) yes C1a C2a C5a . . . 60.4(7) 59.3(10) 60.8(5) yes C1a C2a C6a . . . 29.7(6) 29.3(9) 29.9(4) yes C3a C2a C4a . . . 29.8(7) 29.6(5) 30.3(10) yes C3a C2a C5a . . . 60.1(8) 59.9(5) 60.4(10) yes C3a C2a C6a . . . 90.8(9) 90.4(13) 91.0(12) yes C4a C2a C5a . . . 30.3(4) 30.1(5) 30.4(5) yes C4a C2a C6a . . . 61.0(5) 60.1(6) 61.2(4) yes C5a C2a C6a . . . 30.7(3) 30.1(4) 30.9(2) yes C1a C3a C2a . . . 29.3(6) 29.1(5) 29.9(8) yes C1a C3a C4a . . . 90.6(8) 89.8(10) 91.0(5) yes C1a C3a C5a . . . 59.9(5) 59.6(6) 60.1(3) yes C1a C3a C6a . . . 29.8(4) 29.7(5) 30.0(5) yes C1a C3a N1a . . . 117.3(7) 116.2(9) 117.7(5) yes C1a C3a C7a . . . 141.3(7) 140.5(9) 141.6(4) yes C2a C3a C4a . . . 119.9(12) 119.6(15) 120.1(8) yes C2a C3a C5a . . . 89.2(9) 89.0(12) 89.6(13) yes C2a C3a C6a . . . 59.1(8) 58.8(5) 59.9(11) yes C2a C3a N1a . . . 146.6(11) 146.1(15) 146.8(7) yes C2a C3a C7a . . . 168.9(12) 168.7(15) 169.0(7) yes C4a C3a C5a . . . 30.7(6) 30.1(8) 30.9(4) yes C4a C3a C6a . . . 60.9(7) 59.8(9) 61.3(4) yes C4a C3a N1a . . . 26.7(5) 26.5(7) 26.7(8) yes C4a C3a C7a . . . 51.5(6) 51.4(4) 51.7(8) yes C5a C3a C6a . . . 30.1(3) 29.7(5) 30.3(2) yes C5a C3a N1a . . . 57.4(4) 56.5(6) 57.6(3) yes C5a C3a C7a . . . 82.0(5) 81.4(7) 82.1(3) yes C6a C3a N1a . . . 87.5(5) 86.3(7) 88.0(4) yes C6a C3a C7a . . . 111.9(5) 110.9(7) 112.2(4) yes N1a C3a C7a . . . 25.3(3) 25.2(3) 25.7(4) yes C1a C4a C2a . . . 29.3(4) 29.1(3) 29.7(5) yes C1a C4a C3a . . . 59.5(5) 59.4(4) 59.8(7) yes C1a C4a C5a . . . 59.1(6) 58.8(4) 59.9(7) yes C1a C4a C6a . . . 29.9(4) 29.7(3) 30.5(5) yes C1a C4a N1a . . . 172.8(9) 172.7(11) 172.9(7) yes C1a C4a C7a . . . 158.6(8) 158.2(10) 158.8(6) yes C2a C4a C3a . . . 30.3(5) 30.1(7) 30.3(6) yes C2a C4a C5a . . . 88.3(7) 87.9(5) 89.6(9) yes C2a C4a C6a . . . 59.2(5) 58.8(3) 60.2(6) yes C2a C4a N1a . . . 157.9(9) 157.6(12) 158.0(7) yes C2a C4a C7a . . . 130.5(7) 129.6(10) 130.8(6) yes C3a C4a C5a . . . 118.6(9) 118.2(6) 119.7(13) yes C3a C4a C6a . . . 89.4(7) 89.1(4) 90.3(10) yes C3a C4a N1a . . . 127.6(10) 127.4(13) 127.7(8) yes C3a C4a C7a . . . 100.6(8) 99.9(11) 100.9(6) yes C5a C4a C6a . . . 29.2(6) 29.1(8) 29.4(9) yes C5a C4a N1a . . . 113.8(10) 112.8(14) 114.1(8) yes C5a C4a C7a . . . 139.9(9) 139.5(12) 140.0(7) yes C6a C4a N1a . . . 143.0(9) 142.2(12) 143.2(7) yes C6a C4a C7a . . . 166.9(8) 166.6(10) 166.9(5) yes N1a C4a C7a . . . 28.1(6) 27.9(5) 28.7(8) yes C1a C5a C2a . . . 29.7(4) 29.5(5) 29.8(5) yes C1a C5a C3a . . . 60.4(5) 59.6(7) 60.7(3) yes C1a C5a C4a . . . 91.1(8) 89.8(11) 91.5(6) yes C1a C5a C6a . . . 30.9(6) 30.8(5) 31.4(8) yes C1a C5a N1a . . . 124.8(7) 123.8(10) 125.2(5) yes C2a C5a C3a . . . 30.7(3) 30.0(4) 30.9(2) yes C2a C5a C4a . . . 61.4(7) 60.3(9) 61.8(5) yes C2a C5a C6a . . . 60.7(7) 60.5(5) 61.0(9) yes C2a C5a N1a . . . 95.1(6) 94.3(8) 95.4(4) yes C3a C5a C4a . . . 30.7(5) 30.2(7) 30.9(4) yes C3a C5a C6a . . . 91.4(8) 91.0(11) 91.5(11) yes C3a C5a N1a . . . 64.4(5) 64.1(6) 64.5(3) yes C4a C5a C6a . . . 122.0(12) 121.2(17) 122.3(8) yes C4a C5a N1a . . . 33.7(6) 33.7(8) 34.0(8) yes C6a C5a N1a . . . 155.8(12) 155.2(17) 155.9(8) yes Br1a C6a C1a . . . 36.2(5) 36.1(6) 36.4(6) yes Br1a C6a C2a . . . 65.4(5) 64.6(7) 65.6(3) yes Br1a C6a C3a . . . 95.5(6) 94.2(8) 95.9(4) yes Br1a C6a C4a . . . 125.2(7) 124.2(10) 125.6(5) yes Br1a C6a C5a . . . 154.0(11) 153.6(15) 154.2(7) yes C1a C6a C2a . . . 29.1(6) 28.5(8) 29.3(3) yes C1a C6a C3a . . . 59.2(7) 58.2(10) 59.6(4) yes C1a C6a C4a . . . 89.0(8) 88.1(12) 89.3(5) yes C1a C6a C5a . . . 117.7(12) 117.4(16) 117.9(7) yes C2a C6a C3a . . . 30.1(3) 29.7(5) 30.3(2) yes C2a C6a C4a . . . 59.8(5) 59.6(6) 60.0(3) yes C2a C6a C5a . . . 88.6(8) 88.5(11) 89.0(11) yes C3a C6a C4a . . . 29.7(4) 29.6(5) 29.9(5) yes C3a C6a C5a . . . 58.5(7) 58.3(5) 59.3(9) yes C4a C6a C5a . . . 28.8(6) 28.6(5) 29.4(8) yes C3a N1a C4a . . . 25.7(5) 25.6(5) 26.0(7) yes C3a N1a C5a . . . 58.2(4) 57.8(3) 59.2(6) yes C3a N1a C7a . . . 94.6(8) 93.4(10) 95.1(6) yes C3a N1a C8a . . . 126.2(6) 125.3(8) 126.6(5) yes C3a N1a C13a . . . 153.7(6) 153.4(8) 153.9(4) yes C4a N1a C5a . . . 32.5(6) 32.3(5) 33.2(8) yes C4a N1a C7a . . . 119.3(11) 118.3(15) 119.6(9) yes C4a N1a C8a . . . 151.2(10) 150.6(13) 151.4(8) yes C4a N1a C13a . . . 179.2(10) 179.1(12) 179.2(7) yes C5a N1a C7a . . . 149.1(11) 148.8(15) 149.2(8) yes C5a N1a C8a . . . 170.2(9) 170.0(12) 170.3(6) yes C5a N1a C13a . . . 148.1(6) 147.4(8) 148.3(5) yes C7a N1a C8a . . . 31.9(6) 31.8(5) 32.3(9) yes C7a N1a C13a . . . 60.4(7) 60.1(5) 61.4(10) yes C8a N1a C13a . . . 28.5(4) 28.3(3) 29.1(5) yes C3a C7a C4a . . . 27.9(4) 27.7(3) 28.5(5) yes C3a C7a N1a . . . 60.0(6) 59.7(5) 61.0(8) yes C3a C7a C8a . . . 173.0(10) 172.8(12) 173.0(7) yes C3a C7a C9a . . . 148.6(6) 147.9(8) 148.8(5) yes C3a C7a C13a . . . 152.5(7) 152.1(10) 152.6(5) yes C4a C7a N1a . . . 32.7(6) 32.6(5) 33.0(7) yes C4a C7a C8a . . . 154.0(9) 153.4(12) 154.2(8) yes C4a C7a C9a . . . 176.2(8) 176.1(10) 176.2(6) yes C4a C7a C13a . . . 126.4(7) 125.4(9) 126.7(5) yes N1a C7a C8a . . . 121.3(11) 120.4(15) 121.6(9) yes N1a C7a C9a . . . 151.1(10) 150.8(13) 151.2(7) yes N1a C7a C13a . . . 93.7(8) 92.4(12) 94.1(6) yes C8a C7a C9a . . . 29.8(6) 29.6(5) 30.5(8) yes C8a C7a C13a . . . 27.6(6) 27.5(5) 28.0(8) yes C9a C7a C13a . . . 57.4(5) 57.1(4) 58.4(7) yes N1a C8a C7a . . . 26.7(5) 26.5(5) 27.3(7) yes N1a C8a C9a . . . 144.7(9) 144.4(12) 144.8(7) yes N1a C8a C10a . . . 174.3(8) 174.2(10) 174.3(6) yes N1a C8a C11a . . . 155.5(7) 155.0(9) 155.7(6) yes N1a C8a C12a . . . 125.6(7) 124.7(9) 125.9(5) yes N1a C8a C13a . . . 95.8(7) 95.1(10) 96.1(6) yes C7a C8a C9a . . . 118.0(11) 117.1(14) 118.3(9) yes C7a C8a C10a . . . 147.6(10) 146.9(13) 147.8(8) yes C7a C8a C11a . . . 177.8(10) 177.7(13) 177.8(8) yes C7a C8a C12a . . . 152.3(10) 152.0(13) 152.5(8) yes C7a C8a C13a . . . 122.6(10) 122.3(12) 122.7(8) yes C9a C8a C10a . . . 29.6(6) 29.6(5) 29.8(9) yes C9a C8a C11a . . . 59.8(7) 59.5(5) 60.6(10) yes C9a C8a C12a . . . 89.6(8) 89.2(5) 90.9(11) yes C9a C8a C13a . . . 119.4(9) 119.1(6) 120.5(14) yes C10a C8a C11a . . . 30.2(5) 29.9(4) 30.8(7) yes C10a C8a C12a . . . 60.0(5) 59.7(4) 61.1(7) yes C10a C8a C13a . . . 89.8(7) 89.5(5) 90.7(10) yes C11a C8a C12a . . . 29.9(5) 29.7(4) 30.3(6) yes C11a C8a C13a . . . 59.7(6) 59.6(4) 59.9(8) yes C12a C8a C13a . . . 29.8(5) 29.6(7) 29.8(4) yes C7a C9a C8a . . . 32.2(5) 32.1(4) 32.5(7) yes C7a C9a C10a . . . 153.5(11) 153.0(16) 153.7(9) yes C7a C9a C11a . . . 122.7(8) 121.7(11) 123.0(6) yes C7a C9a C12a . . . 93.1(6) 92.3(8) 93.4(4) yes C7a C9a C13a . . . 62.4(5) 62.2(6) 62.5(3) yes C8a C9a C10a . . . 121.4(13) 120.5(18) 121.6(10) yes C8a C9a C11a . . . 90.5(9) 89.2(13) 90.9(7) yes C8a C9a C12a . . . 60.9(7) 59.8(10) 61.3(5) yes C8a C9a C13a . . . 30.3(6) 29.8(9) 30.4(4) yes C10a C9a C11a . . . 30.9(8) 30.7(6) 31.3(12) yes C10a C9a C12a . . . 60.5(9) 60.3(6) 60.7(11) yes C10a C9a C13a . . . 91.1(10) 90.7(15) 91.2(12) yes C11a C9a C12a . . . 29.6(4) 29.4(6) 29.7(5) yes C11a C9a C13a . . . 60.2(5) 59.4(7) 60.5(4) yes C12a C9a C13a . . . 30.6(3) 30.0(5) 30.8(2) yes C8a C10a C9a . . . 29.0(7) 28.8(6) 29.7(8) yes C8a C10a C11a . . . 89.0(8) 88.2(11) 89.3(6) yes C8a C10a C12a . . . 60.4(5) 60.2(6) 60.6(4) yes C8a C10a C13a . . . 29.6(4) 29.6(3) 29.8(5) yes C8a C10a N2a . . . 121.6(8) 120.6(11) 122.0(6) yes C8a C10a O2a . . . 148.4(8) 147.7(12) 148.6(6) yes C9a C10a C11a . . . 118.1(13) 117.8(16) 118.2(9) yes C9a C10a C12a . . . 89.5(10) 89.4(12) 89.9(14) yes C9a C10a C13a . . . 58.7(8) 58.4(6) 59.5(12) yes C9a C10a N2a . . . 150.6(12) 150.2(18) 150.8(9) yes C9a C10a O2a . . . 177.4(13) 177.4(18) 177.5(9) yes C11a C10a C12a . . . 28.6(6) 28.0(9) 28.8(4) yes C11a C10a C13a . . . 59.4(7) 58.4(10) 59.8(5) yes C11a C10a N2a . . . 32.6(6) 32.3(8) 32.6(8) yes C11a C10a O2a . . . 59.4(7) 59.3(5) 59.6(9) yes C12a C10a C13a . . . 30.8(4) 30.4(5) 31.0(2) yes C12a C10a N2a . . . 61.2(5) 60.3(7) 61.4(4) yes C12a C10a O2a . . . 88.0(6) 87.5(8) 88.1(5) yes C13a C10a N2a . . . 92.0(6) 90.7(9) 92.4(5) yes C13a C10a O2a . . . 118.8(7) 117.9(10) 119.1(5) yes N2a C10a O2a . . . 26.8(5) 26.6(4) 27.2(7) yes C8a C11a C9a . . . 29.8(4) 29.6(3) 30.2(5) yes C8a C11a C10a . . . 60.8(5) 60.7(4) 61.1(7) yes C8a C11a C12a . . . 61.8(6) 61.5(5) 62.6(8) yes C8a C11a C13a . . . 29.7(4) 29.5(3) 30.3(5) yes C8a C11a N2a . . . 177.6(12) 177.6(16) 177.6(10) yes C8a C11a O1a . . . 153.3(9) 152.9(11) 153.5(7) yes C8a C11a O2a . . . 150.3(9) 149.6(12) 150.5(7) yes C9a C11a C10a . . . 31.1(5) 30.8(7) 31.1(4) yes C9a C11a C12a . . . 91.5(7) 91.1(5) 92.8(10) yes C9a C11a C13a . . . 59.5(5) 59.1(4) 60.5(7) yes C9a C11a N2a . . . 147.8(12) 147.4(16) 148.0(10) yes C9a C11a O1a . . . 176.9(9) 176.9(11) 176.9(7) yes C9a C11a O2a . . . 120.5(9) 119.5(12) 120.9(7) yes C10a C11a C12a . . . 122.6(10) 122.2(6) 123.6(14) yes C10a C11a C13a . . . 90.5(7) 90.2(5) 91.3(10) yes C10a C11a N2a . . . 116.8(13) 116.5(15) 116.9(10) yes C10a C11a O1a . . . 145.9(10) 145.8(13) 146.1(14) yes C10a C11a O2a . . . 89.4(9) 88.6(13) 89.8(7) yes C12a C11a C13a . . . 32.1(6) 32.0(9) 32.3(9) yes C12a C11a N2a . . . 120.6(14) 119.8(19) 120.9(11) yes C12a C11a O1a . . . 91.5(10) 90.3(14) 91.9(8) yes C12a C11a O2a . . . 148.0(11) 147.7(16) 148.0(14) yes C13a C11a N2a . . . 152.7(13) 152.1(17) 152.9(10) yes C13a C11a O1a . . . 123.6(9) 122.6(12) 124.0(7) yes C13a C11a O2a . . . 180 180 180 yes N2a C11a O1a . . . 29.1(9) 28.9(6) 29.5(12) yes N2a C11a O2a . . . 27.3(9) 27.2(6) 27.9(12) yes O1a C11a O2a . . . 56.4(6) 56.1(4) 57.5(8) yes C8a C12a C9a . . . 29.5(4) 29.2(5) 29.5(5) yes C8a C12a C10a . . . 59.5(5) 58.7(7) 59.8(4) yes C8a C12a C11a . . . 88.3(9) 87.1(12) 88.7(7) yes C8a C12a C13a . . . 28.6(6) 28.4(5) 29.0(8) yes C8a C12a N2a . . . 119.0(8) 118.0(11) 119.4(6) yes C8a C12a O1a . . . 146.3(8) 145.8(12) 146.4(6) yes C9a C12a C10a . . . 30.0(3) 29.4(5) 30.3(2) yes C9a C12a C11a . . . 58.9(7) 57.8(10) 59.2(6) yes C9a C12a C13a . . . 58.1(8) 58.0(6) 58.3(9) yes C9a C12a N2a . . . 89.6(6) 88.7(9) 89.9(5) yes C9a C12a O1a . . . 116.8(7) 116.5(8) 116.9(5) yes C10a C12a C11a . . . 28.8(6) 28.4(8) 29.0(5) yes C10a C12a C13a . . . 88.1(9) 87.6(13) 88.2(7) yes C10a C12a N2a . . . 59.5(5) 59.3(6) 59.7(4) yes C10a C12a O1a . . . 86.7(6) 86.6(7) 87.1(8) yes C11a C12a C13a . . . 116.9(13) 116.0(19) 117.2(10) yes C11a C12a N2a . . . 30.7(7) 30.7(9) 30.9(9) yes C11a C12a O1a . . . 57.9(7) 57.7(5) 58.7(10) yes C13a C12a N2a . . . 147.6(13) 146.9(18) 147.9(9) yes C13a C12a O1a . . . 174.9(13) 174.7(18) 174.9(9) yes N2a C12a O1a . . . 27.2(5) 27.0(4) 27.8(7) yes N1a C13a C7a . . . 25.9(3) 25.7(3) 26.2(4) yes N1a C13a C8a . . . 55.7(5) 55.6(4) 55.9(7) yes N1a C13a C9a . . . 86.0(5) 85.5(7) 86.2(4) yes N1a C13a C10a . . . 116.3(6) 115.3(8) 116.6(4) yes N1a C13a C11a . . . 146.3(7) 145.6(10) 146.6(6) yes N1a C13a C12a . . . 177.3(12) 177.2(16) 177.3(9) yes C7a C13a C8a . . . 29.8(5) 29.6(6) 29.9(4) yes C7a C13a C9a . . . 60.1(5) 59.3(6) 60.4(3) yes C7a C13a C10a . . . 90.4(6) 89.1(8) 90.8(4) yes C7a C13a C11a . . . 120.4(7) 119.4(10) 120.8(6) yes C7a C13a C12a . . . 151.5(11) 151.1(15) 151.6(8) yes C8a C13a C9a . . . 30.3(6) 29.7(8) 30.5(4) yes C8a C13a C10a . . . 60.6(7) 59.5(10) 60.9(5) yes C8a C13a C11a . . . 90.6(9) 89.8(12) 90.9(6) yes C8a C13a C12a . . . 121.6(12) 121.4(14) 121.7(9) yes C9a C13a C10a . . . 30.2(3) 29.8(5) 30.4(2) yes C9a C13a C11a . . . 60.3(5) 60.1(6) 60.4(4) yes C9a C13a C12a . . . 91.3(8) 91.2(7) 91.8(11) yes C10a C13a C11a . . . 30.1(4) 30.0(4) 30.3(6) yes C10a C13a C12a . . . 61.1(7) 60.8(6) 62.0(10) yes C11a C13a C12a . . . 31.0(7) 30.8(6) 31.7(9) yes C10a N2a C11a . . . 30.6(8) 30.5(6) 31.1(10) yes C10a N2a C12a . . . 59.3(5) 58.9(4) 60.4(7) yes C10a N2a O1a . . . 146.5(10) 146.4(7) 146.8(14) yes C10a N2a O2a . . . 88.1(10) 86.9(14) 88.5(8) yes C11a N2a C12a . . . 28.7(8) 28.5(7) 29.3(11) yes C11a N2a O1a . . . 115.9(14) 115.6(17) 116.0(10) yes C11a N2a O2a . . . 118.8(15) 118(2) 119.0(11) yes C12a N2a O1a . . . 87.2(9) 86.4(13) 87.5(7) yes C12a N2a O2a . . . 147.4(11) 147.2(16) 147.5(14) yes O1a N2a O2a . . . 125.4(11) 125.0(7) 126.4(16) yes C11a O1a C12a . . . 30.5(5) 30.4(4) 31.0(6) yes C11a O1a N2a . . . 35.1(6) 34.8(8) 35.1(7) yes C11a O1a O2a . . . 62.0(6) 61.2(9) 62.2(5) yes C11a O1a C9b . . . 109.9(12) 109.7(10) 110.0(12) yes C12a O1a N2a . . . 65.6(6) 65.4(5) 65.9(8) yes C12a O1a O2a . . . 92.5(7) 92.2(10) 92.6(9) yes C12a O1a C9b . . . 94.6(8) 91.8(7) 97.3(9) yes N2a O1a O2a . . . 26.9(7) 26.3(10) 27.1(4) yes N2a O1a C9b . . . 121(2) 117(3) 125(2) yes O2a O1a C9b . . . 122.0(18) 116.2(18) 127.5(17) yes C10a O2a C11a . . . 31.2(5) 31.0(4) 31.9(7) yes C10a O2a N2a . . . 65.1(7) 64.8(5) 66.0(9) yes C10a O2a O1a . . . 92.8(6) 92.7(4) 93.3(9) yes C11a O2a N2a . . . 33.9(6) 33.8(8) 34.1(8) yes C11a O2a O1a . . . 61.6(6) 61.3(8) 61.7(4) yes N2a O2a O1a . . . 27.7(8) 27.3(12) 27.9(5) yes C2a H2a O2b . . 4_6665 161(2) 138(4) 173(3) yes O1a H2b C2b 3_5545 . . 164(3) 163(3) 166(3) yes O2a H2b C2b 2_6555 . . 163(3) 154(4) 173(4) yes O1a H6b C6b 2_5555 . . 157(3) 145(4) 164(4) yes O2a H6b C6b 3_4545 . . 149(4) 147(4) 150(4) yes C3a H3a Br1b . . 1_6565 139.8(15) 139.2(17) 140.4(13) yes C3a H3a Br1b . . 4_6565 136.6(11) 130(2) 140.7(12) yes C10a H10a Br1b . . 3_6455 161(2) 161(2) 162(2) yes C10a H10a Br1b . . 2_6455 151(2) 142(3) 157.9(19) yes C12a H12a Br1b . . 3_5455 144(4) 144(4) 145(4) yes C12a H12a Br1b . . 2_5455 159(2) 144(4) 173(2) yes Br1a H3b C3b 3_5445 . . 138.8(13) 138.5(13) 139.0(13) yes Br1a H3b C3b 3_5445 . 4_5555 159.7(7) 159.7(7) 159.7(7) yes Br1a H5b C5b 3_4445 . . 132(3) 131(3) 133(3) yes Br1a H5b C5b 2_5455 . . 145.0(15) 134(3) 148.7(11) yes Br1a H10b C10b 1_5455 . . 165(2) 162.0(18) 169(2) yes Br1a H10b C10b 4_6465 . . 151(2) 144(3) 157(3) yes Br1a H12b C12b 1_4445 . . 147(4) 146(4) 147(3) yes Br1a H12b C12b 4_5455 . . 162(3) 154(3) 176(4) 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_ssg_symmetry_1 _geom_torsion_site_ssg_symmetry_2 _geom_torsion_site_ssg_symmetry_3 _geom_torsion_site_ssg_symmetry_4 _geom_torsion_av _geom_torsion_min _geom_torsion_max _geom_torsion_publ_flag N1a C7a C8a C9a . . . . 178.6(13) 178.6(16) 178.6(18) yes C8a C7a N1a C4a . . . . 179.8(9) 179.8(10) 179.8(8) yes C13a C8a C7a N1a . . . . -1.4(14) -1.4(14) -1.4(13) yes C7a N1a C4a C5a . . . . 161.9(14) 161.9(17) 161.9(10) yes