data_mo_1504_cg_0m_4 _audit_creation_date 2021-11-12 _publ_section_references ; D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. ; loop_ _audit_author_name _audit_author_email _audit_author_address 'Karnbrock, S.B.' skarnbr@uni-goettingen.de ; Georg-August-Universitaet Goettingen Institut fuer Organische und Biomolekulare Chemie Tammannstrasse 2 Goettingen D-37077 Germany ; 'Golz, C.' 'cgolz@gwdg.de ' ; Georg-August-Universitaet Goettingen Institut fuer Organische und Biomolekulare Chemie Tammannstrasse 2 Goettingen D-37077 Germany ; 'Alcarazo, P.' 'malcara@gwdg.de ' ; Georg-August-Universitaet Goettingen Institut fuer Organische und Biomolekulare Chemie Tammannstrasse 2 Goettingen D-37077 Germany ; _audit_contact_author_name ? _audit_contact_author_email ? _audit_contact_author_address ? _audit_contact_author_phone ? _diffrn_source_power 0.05 _publ_contact_author_id_orcid ? _audit_creation_method ; FinalCif V91 by Daniel Kratzert, Freiburg 2021, https://dkratzert.de/finalcif.html ; _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C87 H118.25 Cl3.75 F12 N8 O4 P2 Sb2' _chemical_formula_moiety '2(F6 Sb), 1.25(C H Cl3), 2(C41 H54 N4 O2 P), 0.75(C5 H12)' _exptl_crystal_colour_primary colourless _chemical_formula_weight 2006.52 _chemical_melting_point ? _olex2_submission_special_instructions 'No special instructions were received' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.8289(11) _cell_length_b 17.2714(13) _cell_length_c 17.9082(13) _cell_angle_alpha 109.156(2) _cell_angle_beta 89.999(2) _cell_angle_gamma 96.475(2) _cell_volume 4591.7(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100.00 _cell_measurement_reflns_used 3942 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 23.16 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_recrystallization_method ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_F_000 2064 _exptl_crystal_size_max 0.462 _exptl_crystal_size_mid 0.111 _exptl_crystal_size_min 0.067 _exptl_absorpt_coefficient_mu 0.809 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.279246 _exptl_absorpt_correction_T_max 0.330660 _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. For component 1: wR2(int) was 0.1346 before and 0.0588 after correction. For component 2: wR2(int) was 0.1496 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.85. Final HKLF 4 output contains 156501 reflections, Rint = 0.0467 (95397 with I > 3sig(I), Rint = 0.0428) ; _exptl_absorpt_special_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_special_details ? _diffrn_ambient_temperature 100.00 _diffrn_ambient_environment N~2~ _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator 'mirror optics' _olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800' _diffrn_measurement_ambient_temperature_device_make ? _diffrn_radiation_probe x-ray _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_source_current 1.0 _diffrn_detector CPAD _diffrn_detector_type 'Bruker PHOTON III' _diffrn_detector_area_resol_mean 7.41 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE dual wavelength Mo/Ag' _diffrn_measurement_method '\w and \f scans' _diffrn_measurement_specimen_support 'MiTeGen micromount' _diffrn_reflns_number 41268 _diffrn_reflns_av_unetI/netI 0.0451 _diffrn_reflns_av_R_equivalents 0.0428 _diffrn_reflns_theta_min 1.994 _diffrn_reflns_theta_max 28.735 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 0 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_point_group_measured_fraction_full 0.999 _reflns_number_total 41268 _reflns_number_gt 35529 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection ? _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_structure_solution 'XT (Sheldrick, 2015)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _refine_special_details ; Solvent cavity filled with a mixture of pentane and chloroform turned out to be tedious to model. While the position of chloroform is clear, the pentane appears to be disordered over many low occupied positions. The current model contein a mixture of 0.25 Chloroform (which fits well with the freely refine occupancy) and two positons a 0.25 and 0.5 of pentane in different conformations. There is clearly more going on, but no sensible model could be constructed. Several density artifacts are beyond the tert-butyl groups with no chemical explanation. These are assumed to originate in either more twin domains or absorption effects caused by Sb. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+4.8934P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary dual _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 41268 _refine_ls_number_parameters 1234 _refine_ls_number_restraints 191 _refine_ls_R_factor_all 0.0646 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.1554 _refine_ls_wR_factor_gt 0.1469 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.059 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.488 _refine_diff_density_min -1.059 _refine_diff_density_rms 0.123 _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.0049(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.5616(8) 2 0.4384(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -2.00 -1.00 0.00 0.1670 1.00 -1.00 1.00 0.1610 -1.00 1.00 -1.00 0.1500 0.00 -2.00 1.00 0.0360 -2.00 0.00 -1.00 0.1690 0.00 1.00 0.00 0.0550 0.00 -1.00 0.00 0.0370 -2.00 1.00 -2.00 0.1450 0.00 1.00 1.00 0.0560 0.00 -1.00 -1.00 0.0350 0.00 0.00 1.00 0.0400 0.00 0.00 -1.00 0.0250 0.00 -1.00 2.00 0.0410 0.00 1.00 -2.00 0.0220 1.00 0.00 0.00 0.2260 -1.00 0.00 0.00 0.2070 0.00 -1.00 1.00 0.0330 0.00 1.00 -1.00 0.0320 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.5616(8) 0.4384(8) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C27-C29 \\sim C27-C29A with sigma of 0.02 Sb2-F8 \\sim Sb2A-F8A with sigma of 0.02 C3S-C5S \\sim C5S-C7S \\sim C4S-C6S with sigma of 0.04 F8-F10 \\sim F8A-F10A with sigma of 0.04 C3S-C4S \\sim C4S-C5S \\sim C5S-C6S \\sim C6S-C7S with sigma of 0.03 Sb2-F10 \\sim Sb2A-F10A with sigma of 0.02 C27-C28 \\sim C27-C28A with sigma of 0.02 Sb2-F12 \\sim Sb2A-F12A with sigma of 0.02 C27-C30 \\sim C27-C30A with sigma of 0.02 Sb2-F7 \\sim Sb2A-F7A with sigma of 0.02 F8-F12 \\sim F8A-F12A with sigma of 0.04 Sb2-F9 \\sim Sb2A-F9A with sigma of 0.02 F9-F11 \\sim F9A-F11A with sigma of 0.04 Sb2-F11 \\sim Sb2A-F11A with sigma of 0.02 F11-F12 \\sim F11A-F12A with sigma of 0.04 F10-F11 \\sim F10A-F11A with sigma of 0.04 F8-F11 \\sim F8A-F11A with sigma of 0.04 F9-F10 \\sim F9A-F10A with sigma of 0.04 F9-F12 \\sim F9A-F12A with sigma of 0.04 F10-F12 \\sim F10A-F12A with sigma of 0.04 F7-F8 \\sim F7A-F8A with sigma of 0.04 F7-F9 \\sim F7A-F9A with sigma of 0.04 F7-F10 \\sim F7A-F10A with sigma of 0.04 F7-F11 \\sim F7A-F11A with sigma of 0.04 F7-F12 \\sim F7A-F12A with sigma of 0.04 F8-F9 \\sim F8A-F9A with sigma of 0.04 C72-C73 \\sim C72-C73A with sigma of 0.02 C72-C75 \\sim C72-C75A with sigma of 0.02 C72-C74 \\sim C72-C74A with sigma of 0.02 C2S-Cl6S \\sim C2S-Cl5S \\sim C2S-Cl4S with sigma of 0.02 Cl6S-Cl5S \\sim Cl5S-Cl4S \\sim Cl4S-Cl6S with sigma of 0.04 C12S-C11S \\sim C11S-C10S \\sim C10S-C9S \\sim C9S-C8S with sigma of 0.02 C12S-C10S \\sim C10S-C8S \\sim C11S-C9S with sigma of 0.04 4. Uiso/Uaniso restraints and constraints C3S \\sim C4S \\sim C5S \\sim C6S \\sim C7S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Cl4S \\sim Cl5S \\sim Cl6S \\sim C2S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C8S \\sim C9S \\sim C10S \\sim C11S \\sim C12S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 5. Rigid body (RIGU) restrains Sb2A, F7A, F8A, F9A, F10A, F11A, F12A with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002 Sb2, F7, F8, F9, F10, F11, F12 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 Cl4S, Cl5S, Cl6S, C2S with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C3S, C4S, C5S, C6S, C7S with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C8S, C9S, C10S, C11S, C12S with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(Sb1A)=1-FVAR(1) Sof(Sb1)=FVAR(1) Sof(Sb2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2) Sof(Sb2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2) Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)= Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(3) Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)= Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3) Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74A)=Sof(H74D)=Sof(H74E)= Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(4) Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)= Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(4) Fixed Sof: C2S(0.25) H2S(0.25) Cl4S(0.25) Cl5S(0.25) Cl6S(0.25) C3S(0.5) H3SA(0.5) H3SB(0.5) H3SC(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5) H7SC(0.5) C12S(0.25) H12D(0.25) H12E(0.25) H12F(0.25) C8S(0.25) H8SA(0.25) H8SB(0.25) H8SC(0.25) C9S(0.25) H9SA(0.25) H9SB(0.25) C10S(0.25) H10D(0.25) H10E(0.25) C11S(0.25) H11A(0.25) H11B(0.25) 7.a Free rotating group: C2S(Cl4S,Cl5S,Cl6S), C3S(C4S,C5S,C6S,C7S), C12S(C8S,C9S,C10S,C11S) 7.b Ternary CH refined with riding coordinates: C1S(H1S), C2S(H2S) 7.c Secondary CH2 refined with riding coordinates: C4S(H4SA,H4SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB), C9S(H9SA,H9SB), C10S(H10D, H10E), C11S(H11A,H11B) 7.d Me refined with riding coordinates: C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C29(H29A,H29B,H29C), C29A(H29D, H29E,H29F), C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F), C3S(H3SA,H3SB,H3SC), C7S(H7SA,H7SB,H7SC), C12S(H12D,H12E,H12F), C8S(H8SA,H8SB,H8SC) 7.e Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C26(H26), C35(H35), C36(H36), C38(H38), C39(H39), C44(H44), C46(H46), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C65(H65), C76(H76), C77(H77), C79(H79), C80(H80) 7.f Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C33(H33A,H33B, H33C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A, H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C69(H69A,H69B,H69C), C70(H70A,H70B, H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F), C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F), C75(H75A,H75B,H75C), C75A(H75D,H75E, H75F), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C) ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sb1 Sb -0.16069(10) 0.61997(9) 0.61466(6) 0.0299(2) Uani 0.830(13) 1 d . . P A 1 Sb1A Sb -0.1518(6) 0.6387(12) 0.6293(11) 0.052(2) Uani 0.170(13) 1 d . . P A 2 F1 F -0.2545(2) 0.6379(3) 0.6774(2) 0.0918(14) Uani 1 1 d . . . . . F2 F -0.0864(3) 0.6878(2) 0.69996(18) 0.0729(10) Uani 1 1 d . . . . . F3 F -0.06499(14) 0.60305(15) 0.55332(15) 0.0390(5) Uani 1 1 d . . . . . F4 F -0.2264(2) 0.5541(2) 0.5270(2) 0.0681(10) Uani 1 1 d . . . . . F5 F -0.17326(19) 0.71546(18) 0.58709(18) 0.0539(7) Uani 1 1 d . . . . . F6 F -0.1436(2) 0.5301(2) 0.6459(2) 0.0617(8) Uani 1 1 d . . . . . Sb2 Sb -0.36264(5) 0.34941(14) 0.05275(4) 0.0462(3) Uani 0.776(6) 1 d D . P B 1 F7 F -0.4628(3) 0.2953(3) 0.0749(2) 0.0576(11) Uani 0.776(6) 1 d D . P B 1 F8 F -0.3011(4) 0.2975(6) 0.1044(4) 0.139(3) Uani 0.776(6) 1 d D . P B 1 F9 F -0.2647(4) 0.4062(5) 0.0300(5) 0.126(3) Uani 0.776(6) 1 d D . P B 1 F10 F -0.4305(3) 0.4012(3) -0.0003(4) 0.0627(15) Uani 0.776(6) 1 d D . P B 1 F11 F -0.3548(4) 0.2674(3) -0.0427(3) 0.0655(13) Uani 0.776(6) 1 d D . P B 1 F12 F -0.3771(4) 0.4346(5) 0.1472(3) 0.115(3) Uani 0.776(6) 1 d D . P B 1 Sb2A Sb -0.3437(3) 0.3791(2) 0.04793(14) 0.0364(7) Uani 0.224(6) 1 d D . P B 2 F7A F -0.4116(13) 0.3140(11) 0.0943(11) 0.089(3) Uani 0.224(6) 1 d D . P B 2 F8A F -0.2446(10) 0.3897(13) 0.1057(10) 0.090(3) Uani 0.224(6) 1 d D . P B 2 F9A F -0.2896(12) 0.4499(11) 0.0033(11) 0.089(3) Uani 0.224(6) 1 d D . P B 2 F10A F -0.4431(14) 0.3806(19) -0.0066(17) 0.085(3) Uani 0.224(6) 1 d D . P B 2 F11A F -0.3112(14) 0.2950(12) -0.0340(10) 0.086(3) Uani 0.224(6) 1 d D . P B 2 F12A F -0.3717(15) 0.4690(12) 0.1328(12) 0.087(3) Uani 0.224(6) 1 d D . P B 2 Cl1S Cl -0.25045(8) 0.85394(8) 0.93347(8) 0.0570(3) Uani 1 1 d . . . . . Cl2S Cl -0.13269(10) 0.99383(9) 0.93365(11) 0.0725(4) Uani 1 1 d . . . . . Cl3S Cl -0.17046(8) 0.85581(11) 0.78894(9) 0.0646(4) Uani 1 1 d . . . . . C1S C -0.2101(3) 0.9149(3) 0.8768(3) 0.0503(12) Uani 1 1 d . . . . . H1S H -0.258071 0.941571 0.863354 0.060 Uiso 1 1 calc R U . . . C2S C -0.3193(3) 1.1049(3) 0.1289(2) 0.068(7) Uiso 0.25 1 d DG U P C -1 H2S H -0.353404 1.147194 0.121132 0.081 Uiso 0.25 1 calc R U P C -1 Cl4S Cl -0.2489(3) 1.1552(3) 0.2129(2) 0.0523(11) Uani 0.25 1 d DG U P C -1 Cl5S Cl -0.2621(4) 1.0657(5) 0.0414(2) 0.089(2) Uani 0.25 1 d DG U P C -1 Cl6S Cl -0.3921(4) 1.0259(4) 0.1451(3) 0.084(2) Uani 0.25 1 d DG U P C -1 P1 P 0.17359(5) 0.76799(5) 0.25976(5) 0.02337(17) Uani 1 1 d . . . . . O1 O 0.13714(14) 0.76500(14) 0.34476(14) 0.0234(5) Uani 1 1 d . . . . . O2 O 0.07852(15) 0.72391(16) 0.22274(15) 0.0293(5) Uani 1 1 d . . . . . N1 N 0.25345(17) 0.84346(18) 0.30950(17) 0.0244(6) Uani 1 1 d . . . . . N2 N 0.1911(2) 0.80052(19) 0.17997(18) 0.0291(6) Uani 1 1 d . . . . . N3 N 0.22619(17) 0.67768(18) 0.23237(17) 0.0244(6) Uani 1 1 d . . . . . N4 N 0.3375(2) 0.46130(19) 0.14519(19) 0.0324(7) Uani 1 1 d . . . . . C1 C 0.1909(2) 0.8079(2) 0.4102(2) 0.0226(6) Uani 1 1 d . . . . . C2 C 0.2597(2) 0.8551(2) 0.3907(2) 0.0225(6) Uani 1 1 d . . . . . C3 C 0.3206(2) 0.90179(19) 0.4483(2) 0.0230(6) Uani 1 1 d . . . . . H3 H 0.368351 0.932727 0.435208 0.028 Uiso 1 1 calc R U . . . C4 C 0.3104(2) 0.9024(2) 0.5260(2) 0.0229(6) Uani 1 1 d . . . . . C5 C 0.23991(19) 0.85595(19) 0.5432(2) 0.0226(6) Uani 1 1 d . . . . . H5 H 0.233478 0.857628 0.596430 0.027 Uiso 1 1 calc R U . . . C6 C 0.17763(19) 0.8066(2) 0.4858(2) 0.0226(6) Uani 1 1 d . . . . . C7 C 0.1015(2) 0.7558(2) 0.5064(2) 0.0261(7) Uani 1 1 d . . . . . C8 C 0.0957(2) 0.6650(2) 0.4532(3) 0.0348(8) Uani 1 1 d . . . . . H8A H 0.151326 0.645161 0.453254 0.052 Uiso 1 1 calc R U . . . H8B H 0.078811 0.660341 0.399113 0.052 Uiso 1 1 calc R U . . . H8C H 0.053373 0.631655 0.473327 0.052 Uiso 1 1 calc R U . . . C9 C 0.1083(3) 0.7579(3) 0.5922(2) 0.0384(9) Uani 1 1 d . . . . . H9A H 0.106481 0.814484 0.627799 0.058 Uiso 1 1 calc R U . . . H9B H 0.162137 0.738829 0.601457 0.058 Uiso 1 1 calc R U . . . H9C H 0.060719 0.721664 0.602368 0.058 Uiso 1 1 calc R U . . . C10 C 0.0197(2) 0.7923(2) 0.4954(2) 0.0320(8) Uani 1 1 d . . . . . H10A H -0.029166 0.762322 0.511695 0.048 Uiso 1 1 calc R U . . . H10B H 0.011525 0.787001 0.439632 0.048 Uiso 1 1 calc R U . . . H10C H 0.024829 0.850732 0.527913 0.048 Uiso 1 1 calc R U . . . C11 C 0.3804(2) 0.9483(2) 0.5899(2) 0.0246(6) Uani 1 1 d . . . . . C12 C 0.4103(2) 1.0338(2) 0.5839(2) 0.0312(8) Uani 1 1 d . . . . . H12A H 0.361497 1.065159 0.588668 0.047 Uiso 1 1 calc R U . . . H12B H 0.435795 1.027278 0.532622 0.047 Uiso 1 1 calc R U . . . H12C H 0.452614 1.063575 0.626502 0.047 Uiso 1 1 calc R U . . . C13 C 0.4545(2) 0.8956(2) 0.5749(2) 0.0298(7) Uani 1 1 d . . . . . H13A H 0.475557 0.889271 0.521960 0.045 Uiso 1 1 calc R U . . . H13B H 0.434794 0.841109 0.578411 0.045 Uiso 1 1 calc R U . . . H13C H 0.500509 0.922786 0.614590 0.045 Uiso 1 1 calc R U . . . C14 C 0.3504(2) 0.9607(2) 0.6731(2) 0.0336(8) Uani 1 1 d . . . . . H14A H 0.334989 0.906868 0.679796 0.050 Uiso 1 1 calc R U . . . H14B H 0.300566 0.991108 0.681704 0.050 Uiso 1 1 calc R U . . . H14C H 0.396108 0.992226 0.711616 0.050 Uiso 1 1 calc R U . . . C15 C 0.2946(2) 0.8887(2) 0.2655(2) 0.0265(7) Uani 1 1 d . . . . . C16 C 0.3616(2) 0.9524(2) 0.2888(2) 0.0309(7) Uani 1 1 d . . . . . H16 H 0.385293 0.970833 0.341343 0.037 Uiso 1 1 calc R U . . . C17 C 0.3932(3) 0.9884(2) 0.2343(3) 0.0372(8) Uani 1 1 d . . . . . H17 H 0.438034 1.032646 0.249694 0.045 Uiso 1 1 calc R U . . . C18 C 0.3597(3) 0.9603(3) 0.1574(3) 0.0413(9) Uani 1 1 d . . . . . H18 H 0.383651 0.983951 0.120048 0.050 Uiso 1 1 calc R U . . . C19 C 0.2911(3) 0.8978(3) 0.1336(3) 0.0388(9) Uani 1 1 d . . . . . H19 H 0.267700 0.879800 0.081036 0.047 Uiso 1 1 calc R U . . . C20 C 0.2587(2) 0.8631(2) 0.1875(2) 0.0289(7) Uani 1 1 d . . . . . C21 C 0.1285(3) 0.7637(2) 0.1181(2) 0.0341(8) Uani 1 1 d . . . . . C22 C 0.0644(2) 0.7192(2) 0.1445(2) 0.0330(8) Uani 1 1 d . . . . . C23 C -0.0083(3) 0.6773(3) 0.0991(2) 0.0394(9) Uani 1 1 d . . . . . C24 C -0.0109(3) 0.6857(3) 0.0241(3) 0.0472(12) Uani 1 1 d . . . . . H24 H -0.059480 0.659154 -0.009434 0.057 Uiso 1 1 calc R U . . . C25 C 0.0513(3) 0.7292(3) -0.0054(2) 0.0463(11) Uani 1 1 d . . . . . C26 C 0.1239(3) 0.7692(3) 0.0428(2) 0.0407(10) Uani 1 1 d . . . . . H26 H 0.168361 0.799159 0.024346 0.049 Uiso 1 1 calc R U . . . C27 C 0.0399(4) 0.7343(3) -0.0887(3) 0.0553(14) Uani 1 1 d D . . . . C28 C -0.0353(6) 0.7806(5) -0.0928(4) 0.070(3) Uani 0.803(8) 1 d D . P D 1 H28A H -0.027642 0.834974 -0.051555 0.105 Uiso 0.803(8) 1 calc R U P D 1 H28B H -0.038782 0.787544 -0.144816 0.105 Uiso 0.803(8) 1 calc R U P D 1 H28C H -0.087939 0.749208 -0.084557 0.105 Uiso 0.803(8) 1 calc R U P D 1 C28A C -0.0567(14) 0.6859(16) -0.1198(13) 0.058(8) Uani 0.197(8) 1 d D . P D 2 H28D H -0.099165 0.716413 -0.086278 0.087 Uiso 0.197(8) 1 calc R U P D 2 H28E H -0.067256 0.682774 -0.174673 0.087 Uiso 0.197(8) 1 calc R U P D 2 H28F H -0.060871 0.630020 -0.116673 0.087 Uiso 0.197(8) 1 calc R U P D 2 C29 C 0.1208(5) 0.7850(4) -0.1124(3) 0.0517(17) Uani 0.803(8) 1 d D . P D 1 H29A H 0.129525 0.841154 -0.074431 0.078 Uiso 0.803(8) 1 calc R U P D 1 H29B H 0.171438 0.757399 -0.111715 0.078 Uiso 0.803(8) 1 calc R U P D 1 H29C H 0.110706 0.787286 -0.165610 0.078 Uiso 0.803(8) 1 calc R U P D 1 C29A C 0.0239(18) 0.8245(12) -0.0771(13) 0.048(6) Uani 0.197(8) 1 d D . P D 2 H29D H -0.019807 0.840635 -0.038084 0.072 Uiso 0.197(8) 1 calc R U P D 2 H29E H 0.076858 0.861434 -0.058208 0.072 Uiso 0.197(8) 1 calc R U P D 2 H29F H 0.004711 0.828470 -0.127585 0.072 Uiso 0.197(8) 1 calc R U P D 2 C30 C 0.0326(5) 0.6502(4) -0.1502(3) 0.0562(19) Uani 0.803(8) 1 d D . P D 1 H30A H 0.082367 0.622996 -0.145214 0.084 Uiso 0.803(8) 1 calc R U P D 1 H30B H -0.019154 0.617232 -0.142727 0.084 Uiso 0.803(8) 1 calc R U P D 1 H30C H 0.030003 0.655568 -0.202987 0.084 Uiso 0.803(8) 1 calc R U P D 1 C30A C 0.0974(12) 0.6873(13) -0.1393(11) 0.038(5) Uani 0.197(8) 1 d D . P D 2 H30D H 0.090236 0.690420 -0.192540 0.057 Uiso 0.197(8) 1 calc R U P D 2 H30E H 0.155840 0.709189 -0.119017 0.057 Uiso 0.197(8) 1 calc R U P D 2 H30F H 0.086232 0.629598 -0.141436 0.057 Uiso 0.197(8) 1 calc R U P D 2 C31 C -0.0792(3) 0.6295(3) 0.1293(3) 0.0446(11) Uani 1 1 d . . . . . C32 C -0.1157(3) 0.6862(3) 0.2038(3) 0.0410(9) Uani 1 1 d . . . . . H32A H -0.155899 0.653205 0.226313 0.061 Uiso 1 1 calc R U . . . H32B H -0.145309 0.726894 0.190125 0.061 Uiso 1 1 calc R U . . . H32C H -0.069363 0.714817 0.242712 0.061 Uiso 1 1 calc R U . . . C33 C -0.0438(3) 0.5588(3) 0.1491(4) 0.0601(15) Uani 1 1 d . . . . . H33A H 0.003653 0.581577 0.188174 0.090 Uiso 1 1 calc R U . . . H33B H -0.023744 0.520202 0.100956 0.090 Uiso 1 1 calc R U . . . H33C H -0.088776 0.529716 0.170957 0.090 Uiso 1 1 calc R U . . . C34 C -0.1532(3) 0.5909(4) 0.0678(4) 0.0707(18) Uani 1 1 d . . . . . H34A H -0.198728 0.563978 0.091027 0.106 Uiso 1 1 calc R U . . . H34B H -0.132881 0.549985 0.021339 0.106 Uiso 1 1 calc R U . . . H34C H -0.175128 0.634242 0.051848 0.106 Uiso 1 1 calc R U . . . C35 C 0.2999(2) 0.6758(2) 0.1933(2) 0.0305(7) Uani 1 1 d . . . . . H35 H 0.324657 0.724655 0.184619 0.037 Uiso 1 1 calc R U . . . C36 C 0.3393(2) 0.6069(2) 0.1664(2) 0.0322(8) Uani 1 1 d . . . . . H36 H 0.392049 0.609004 0.141353 0.039 Uiso 1 1 calc R U . . . C37 C 0.3031(2) 0.5315(2) 0.1750(2) 0.0261(7) Uani 1 1 d . . . . . C38 C 0.2260(2) 0.5351(2) 0.2178(2) 0.0277(7) Uani 1 1 d . . . . . H38 H 0.199581 0.487243 0.227340 0.033 Uiso 1 1 calc R U . . . C39 C 0.1909(2) 0.6067(2) 0.2445(2) 0.0263(7) Uani 1 1 d . . . . . H39 H 0.139979 0.607869 0.272609 0.032 Uiso 1 1 calc R U . . . C40 C 0.4162(3) 0.4594(3) 0.1019(3) 0.0460(10) Uani 1 1 d . . . . . H40A H 0.462063 0.496330 0.136928 0.069 Uiso 1 1 calc R U . . . H40B H 0.407609 0.477493 0.056323 0.069 Uiso 1 1 calc R U . . . H40C H 0.431639 0.402942 0.083495 0.069 Uiso 1 1 calc R U . . . C41 C 0.2969(3) 0.3836(2) 0.1519(3) 0.0405(9) Uani 1 1 d . . . . . H41A H 0.240130 0.370412 0.125800 0.061 Uiso 1 1 calc R U . . . H41B H 0.291731 0.389046 0.207869 0.061 Uiso 1 1 calc R U . . . H41C H 0.331478 0.339213 0.126451 0.061 Uiso 1 1 calc R U . . . P2 P -0.31890(5) 0.77026(5) 0.39943(5) 0.02235(17) Uani 1 1 d . . . . . O3 O -0.41622(14) 0.72807(15) 0.40364(15) 0.0270(5) Uani 1 1 d . . . . . O4 O -0.34966(15) 0.76863(14) 0.31127(15) 0.0255(5) Uani 1 1 d . . . . . N5 N -0.30819(17) 0.80245(16) 0.50045(17) 0.0225(5) Uani 1 1 d . . . . . N6 N -0.23561(17) 0.84347(16) 0.40125(17) 0.0226(5) Uani 1 1 d . . . . . N7 N -0.26831(17) 0.67945(16) 0.37150(17) 0.0228(5) Uani 1 1 d . . . . . N8 N -0.16244(19) 0.46175(18) 0.33093(18) 0.0273(6) Uani 1 1 d . . . . . C42 C -0.4358(2) 0.72249(19) 0.4768(2) 0.0248(7) Uani 1 1 d . . . . . C43 C -0.3741(2) 0.76570(19) 0.5356(2) 0.0240(6) Uani 1 1 d . . . . . C44 C -0.3837(2) 0.7676(2) 0.6128(2) 0.0263(7) Uani 1 1 d . . . . . H44 H -0.340741 0.795768 0.652508 0.032 Uiso 1 1 calc R U . . . C45 C -0.4580(2) 0.7272(2) 0.6311(2) 0.0293(7) Uani 1 1 d . . . . . C46 C -0.5193(2) 0.6845(2) 0.5701(3) 0.0319(8) Uani 1 1 d . . . . . H46 H -0.569250 0.656601 0.583293 0.038 Uiso 1 1 calc R U . . . C47 C -0.5110(2) 0.6808(2) 0.4916(2) 0.0296(7) Uani 1 1 d . . . . . C48 C -0.5798(2) 0.6373(2) 0.4265(3) 0.0350(8) Uani 1 1 d . . . . . C49 C -0.6543(3) 0.5943(4) 0.4591(4) 0.075(2) Uani 1 1 d . . . . . H49A H -0.675885 0.634498 0.505404 0.112 Uiso 1 1 calc R U . . . H49B H -0.634580 0.549734 0.474543 0.112 Uiso 1 1 calc R U . . . H49C H -0.699957 0.571331 0.418229 0.112 Uiso 1 1 calc R U . . . C50 C -0.5434(3) 0.5734(3) 0.3563(4) 0.077(2) Uani 1 1 d . . . . . H50A H -0.521515 0.531423 0.374400 0.116 Uiso 1 1 calc R U . . . H50B H -0.497167 0.600972 0.334495 0.116 Uiso 1 1 calc R U . . . H50C H -0.588437 0.546960 0.315392 0.116 Uiso 1 1 calc R U . . . C51 C -0.6156(2) 0.6999(2) 0.3967(3) 0.0362(8) Uani 1 1 d . . . . . H51A H -0.642925 0.738711 0.439975 0.054 Uiso 1 1 calc R U . . . H51B H -0.657633 0.671351 0.353532 0.054 Uiso 1 1 calc R U . . . H51C H -0.569395 0.730186 0.377435 0.054 Uiso 1 1 calc R U . . . C52 C -0.4762(2) 0.7274(2) 0.7149(2) 0.0322(8) Uani 1 1 d . . . . . C53 C -0.4052(2) 0.7764(2) 0.7746(2) 0.0348(8) Uani 1 1 d . . . . . H53A H -0.418177 0.771888 0.826660 0.052 Uiso 1 1 calc R U . . . H53B H -0.400309 0.834560 0.777998 0.052 Uiso 1 1 calc R U . . . H53C H -0.351350 0.754405 0.757735 0.052 Uiso 1 1 calc R U . . . C54 C -0.4869(3) 0.6383(3) 0.7169(3) 0.0444(10) Uani 1 1 d . . . . . H54A H -0.496943 0.638994 0.771068 0.067 Uiso 1 1 calc R U . . . H54B H -0.435047 0.612744 0.698663 0.067 Uiso 1 1 calc R U . . . H54C H -0.535366 0.606357 0.682067 0.067 Uiso 1 1 calc R U . . . C55 C -0.5586(3) 0.7662(3) 0.7407(3) 0.0399(9) Uani 1 1 d . . . . . H55A H -0.551329 0.823474 0.741323 0.060 Uiso 1 1 calc R U . . . H55B H -0.571658 0.764932 0.793840 0.060 Uiso 1 1 calc R U . . . H55C H -0.605450 0.734818 0.703462 0.060 Uiso 1 1 calc R U . . . C56 C -0.24428(19) 0.86757(19) 0.5356(2) 0.0228(6) Uani 1 1 d . . . . . C57 C -0.2229(2) 0.9085(2) 0.6148(2) 0.0273(7) Uani 1 1 d . . . . . H57 H -0.251918 0.892012 0.654533 0.033 Uiso 1 1 calc R U . . . C58 C -0.1582(2) 0.9742(2) 0.6352(2) 0.0278(7) Uani 1 1 d . . . . . H58 H -0.142172 1.002119 0.689351 0.033 Uiso 1 1 calc R U . . . C59 C -0.1168(2) 0.9996(2) 0.5772(2) 0.0258(7) Uani 1 1 d . . . . . H59 H -0.072868 1.044646 0.592461 0.031 Uiso 1 1 calc R U . . . C60 C -0.1383(2) 0.9603(2) 0.4970(2) 0.0231(6) Uani 1 1 d . . . . . H60 H -0.110888 0.978631 0.457632 0.028 Uiso 1 1 calc R U . . . C61 C -0.2019(2) 0.89255(19) 0.47681(19) 0.0211(6) Uani 1 1 d . . . . . C62 C -0.2242(2) 0.8558(2) 0.3277(2) 0.0248(6) Uani 1 1 d . . . . . C63 C -0.1595(2) 0.9014(2) 0.3030(2) 0.0263(7) Uani 1 1 d . . . . . H63 H -0.112175 0.930099 0.337518 0.032 Uiso 1 1 calc R U . . . C64 C -0.1653(2) 0.9043(2) 0.2256(2) 0.0287(7) Uani 1 1 d . . . . . C65 C -0.2354(3) 0.8608(2) 0.1767(2) 0.0320(8) Uani 1 1 d . . . . . H65 H -0.238840 0.863590 0.124740 0.038 Uiso 1 1 calc R U . . . C66 C -0.3011(2) 0.8131(2) 0.2000(2) 0.0286(7) Uani 1 1 d . . . . . C67 C -0.2922(2) 0.8115(2) 0.2765(2) 0.0248(6) Uani 1 1 d . . . . . C68 C -0.3787(2) 0.7659(2) 0.1459(2) 0.0325(8) Uani 1 1 d . . . . . C69 C -0.3867(3) 0.6735(2) 0.1360(3) 0.0383(9) Uani 1 1 d . . . . . H69A H -0.396852 0.666231 0.187421 0.057 Uiso 1 1 calc R U . . . H69B H -0.333943 0.651254 0.115400 0.057 Uiso 1 1 calc R U . . . H69C H -0.434371 0.644104 0.098937 0.057 Uiso 1 1 calc R U . . . C70 C -0.3708(3) 0.7740(3) 0.0633(2) 0.0449(10) Uani 1 1 d . . . . . H70A H -0.319795 0.750587 0.039136 0.067 Uiso 1 1 calc R U . . . H70B H -0.366305 0.832409 0.067749 0.067 Uiso 1 1 calc R U . . . H70C H -0.421172 0.744102 0.030160 0.067 Uiso 1 1 calc R U . . . C71 C -0.4598(3) 0.8017(3) 0.1812(3) 0.0409(9) Uani 1 1 d . . . . . H71A H -0.468610 0.793328 0.232284 0.061 Uiso 1 1 calc R U . . . H71B H -0.508679 0.773812 0.145080 0.061 Uiso 1 1 calc R U . . . H71C H -0.453943 0.860950 0.188776 0.061 Uiso 1 1 calc R U . . . C72 C -0.0929(3) 0.9528(2) 0.1972(2) 0.0366(9) Uani 1 1 d D . . . . C73 C -0.1060(4) 0.9580(4) 0.1163(4) 0.0398(15) Uani 0.686(7) 1 d D . P E 1 H73A H -0.159134 0.981323 0.113670 0.060 Uiso 0.686(7) 1 calc R U P E 1 H73B H -0.109244 0.902568 0.076998 0.060 Uiso 0.686(7) 1 calc R U P E 1 H73C H -0.058275 0.993387 0.105181 0.060 Uiso 0.686(7) 1 calc R U P E 1 C73A C -0.1431(9) 1.0244(8) 0.1783(8) 0.038(3) Uani 0.314(7) 1 d D . P E 2 H73D H -0.166774 1.058389 0.227074 0.057 Uiso 0.314(7) 1 calc R U P E 2 H73E H -0.189325 0.997467 0.138713 0.057 Uiso 0.314(7) 1 calc R U P E 2 H73F H -0.102912 1.059368 0.158023 0.057 Uiso 0.314(7) 1 calc R U P E 2 C74 C -0.0080(3) 0.9101(4) 0.1945(4) 0.0375(14) Uani 0.686(7) 1 d D . P E 1 H74A H -0.013774 0.857029 0.151539 0.056 Uiso 0.686(7) 1 calc R U P E 1 H74B H 0.001306 0.901119 0.245006 0.056 Uiso 0.686(7) 1 calc R U P E 1 H74C H 0.040483 0.946082 0.185429 0.056 Uiso 0.686(7) 1 calc R U P E 1 C74A C -0.0745(8) 0.9002(9) 0.1148(7) 0.039(3) Uani 0.314(7) 1 d D . P E 2 H74D H -0.125371 0.889928 0.080249 0.059 Uiso 0.314(7) 1 calc R U P E 2 H74E H -0.058326 0.847447 0.116085 0.059 Uiso 0.314(7) 1 calc R U P E 2 H74F H -0.027680 0.928836 0.094581 0.059 Uiso 0.314(7) 1 calc R U P E 2 C75 C -0.0719(4) 1.0406(3) 0.2553(4) 0.0408(15) Uani 0.686(7) 1 d D . P E 1 H75A H -0.056350 1.038193 0.307412 0.061 Uiso 0.686(7) 1 calc R U P E 1 H75B H -0.121641 1.070491 0.259462 0.061 Uiso 0.686(7) 1 calc R U P E 1 H75C H -0.024067 1.069213 0.236201 0.061 Uiso 0.686(7) 1 calc R U P E 1 C75A C -0.0297(9) 0.9928(10) 0.2548(9) 0.049(4) Uani 0.314(7) 1 d D . P E 2 H75D H -0.009589 0.953127 0.277148 0.074 Uiso 0.314(7) 1 calc R U P E 2 H75E H -0.052540 1.036770 0.296759 0.074 Uiso 0.314(7) 1 calc R U P E 2 H75F H 0.017802 1.016734 0.231122 0.074 Uiso 0.314(7) 1 calc R U P E 2 C76 C -0.3077(2) 0.6063(2) 0.3212(2) 0.0283(7) Uani 1 1 d . . . . . H76 H -0.360915 0.606071 0.296493 0.034 Uiso 1 1 calc R U . . . C77 C -0.2742(2) 0.5345(2) 0.3051(2) 0.0279(7) Uani 1 1 d . . . . . H77 H -0.303690 0.485253 0.269409 0.034 Uiso 1 1 calc R U . . . C78 C -0.1948(2) 0.5318(2) 0.34139(19) 0.0236(6) Uani 1 1 d . . . . . C79 C -0.1520(2) 0.6094(2) 0.3882(2) 0.0266(7) Uani 1 1 d . . . . . H79 H -0.095914 0.612585 0.408706 0.032 Uiso 1 1 calc R U . . . C80 C -0.1904(2) 0.6792(2) 0.4041(2) 0.0258(7) Uani 1 1 d . . . . . H80 H -0.162186 0.729461 0.439064 0.031 Uiso 1 1 calc R U . . . C81 C -0.2135(3) 0.3822(2) 0.2913(3) 0.0417(10) Uani 1 1 d . . . . . H81A H -0.225540 0.376752 0.236054 0.063 Uiso 1 1 calc R U . . . H81B H -0.267081 0.379461 0.318213 0.063 Uiso 1 1 calc R U . . . H81C H -0.181802 0.337255 0.293298 0.063 Uiso 1 1 calc R U . . . C82 C -0.0801(3) 0.4603(2) 0.3677(2) 0.0362(9) Uani 1 1 d . . . . . H82A H -0.083187 0.482035 0.425438 0.054 Uiso 1 1 calc R U . . . H82B H -0.035840 0.494480 0.350515 0.054 Uiso 1 1 calc R U . . . H82C H -0.066179 0.403390 0.351876 0.054 Uiso 1 1 calc R U . . . C3S C -0.3355(8) 1.0440(9) 0.0607(9) 0.098(5) Uiso 0.5 1 d DG U P F -2 H3SA H -0.292559 1.062564 0.104300 0.147 Uiso 0.5 1 calc R U P F -2 H3SB H -0.318370 0.996169 0.018977 0.147 Uiso 0.5 1 calc R U P F -2 H3SC H -0.340633 1.088802 0.039349 0.147 Uiso 0.5 1 calc R U P F -2 C4S C -0.4200(9) 1.0202(9) 0.0908(6) 0.109(6) Uiso 0.5 1 d DG U P F -2 H4SA H -0.435201 1.068630 0.134118 0.130 Uiso 0.5 1 calc R U P F -2 H4SB H -0.413005 0.976274 0.113806 0.130 Uiso 0.5 1 calc R U P F -2 C5S C -0.4938(7) 0.9898(8) 0.0302(10) 0.225(15) Uiso 0.5 1 d DG U P F -2 H5SA H -0.546719 0.988721 0.059519 0.270 Uiso 0.5 1 calc R U P F -2 H5SB H -0.496464 1.031805 0.003905 0.270 Uiso 0.5 1 calc R U P F -2 C6S C -0.4957(7) 0.9099(7) -0.0317(7) 0.069(3) Uiso 0.5 1 d DG U P F -2 H6SA H -0.492755 0.866504 -0.007284 0.083 Uiso 0.5 1 calc R U P F -2 H6SB H -0.445409 0.910331 -0.064495 0.083 Uiso 0.5 1 calc R U P F -2 C7S C -0.5797(11) 0.8890(12) -0.0865(12) 0.73(7) Uiso 0.5 1 d DG U P F -2 H7SA H -0.579095 0.834986 -0.127451 1.100 Uiso 0.5 1 calc R U P F -2 H7SB H -0.629559 0.887566 -0.054317 1.100 Uiso 0.5 1 calc R U P F -2 H7SC H -0.582252 0.931356 -0.111481 1.100 Uiso 0.5 1 calc R U P F -2 C12S C -0.5540(15) 0.9173(14) -0.041(2) 0.21(3) Uiso 0.25 1 d DG U P G -3 H12D H -0.575091 0.858965 -0.066929 0.320 Uiso 0.25 1 calc R U P G -3 H12E H -0.596146 0.944221 -0.004430 0.320 Uiso 0.25 1 calc R U P G -3 H12F H -0.544110 0.944375 -0.081009 0.320 Uiso 0.25 1 calc R U P G -3 C8S C -0.313(2) 1.1088(19) 0.135(2) 0.33(5) Uiso 0.25 1 d DG U P G -3 H8SA H -0.260719 1.109466 0.164697 0.495 Uiso 0.25 1 calc R U P G -3 H8SB H -0.299860 1.135401 0.095217 0.495 Uiso 0.25 1 calc R U P G -3 H8SC H -0.353692 1.138630 0.171604 0.495 Uiso 0.25 1 calc R U P G -3 C9S C -0.3516(14) 1.0201(15) 0.0946(16) 0.094(9) Uiso 0.25 1 d DG U P G -3 H9SA H -0.363409 0.993304 0.135256 0.113 Uiso 0.25 1 calc R U P G -3 H9SB H -0.309618 0.990077 0.058927 0.113 Uiso 0.25 1 calc R U P G -3 C10S C -0.4333(14) 1.0127(7) 0.0471(16) 0.109(11) Uiso 0.25 1 d DG U P G -3 H10D H -0.421813 1.040888 0.007516 0.131 Uiso 0.25 1 calc R U P G -3 H10E H -0.475755 1.041556 0.083151 0.131 Uiso 0.25 1 calc R U P G -3 C11S C -0.4711(7) 0.9241(7) 0.0047(7) 0.016(2) Uiso 0.25 1 d DG U P G -3 H11A H -0.429389 0.895631 -0.032456 0.019 Uiso 0.25 1 calc R U P G -3 H11B H -0.481387 0.895477 0.044068 0.019 Uiso 0.25 1 calc R U P G -3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sb1 0.0292(3) 0.0342(4) 0.0296(5) 0.0149(4) 0.0030(2) 0.0039(2) Sb1A 0.0252(17) 0.061(5) 0.098(5) 0.062(4) 0.021(3) 0.008(2) F1 0.066(2) 0.159(4) 0.094(3) 0.087(3) 0.053(2) 0.059(2) F2 0.106(3) 0.064(2) 0.0402(16) 0.0021(14) -0.0209(17) 0.0200(19) F3 0.0314(11) 0.0479(14) 0.0420(13) 0.0211(11) 0.0041(10) 0.0029(10) F4 0.0531(18) 0.079(2) 0.072(2) 0.0395(18) -0.0152(15) -0.0364(16) F5 0.0632(18) 0.0506(16) 0.0611(17) 0.0312(14) 0.0046(14) 0.0224(13) F6 0.0681(19) 0.0622(18) 0.078(2) 0.0528(17) 0.0166(16) 0.0125(15) Sb2 0.0315(3) 0.0712(7) 0.0301(2) 0.0105(3) -0.00444(17) 0.0013(3) F7 0.049(2) 0.079(3) 0.055(2) 0.036(2) 0.0016(17) 0.0054(19) F8 0.084(4) 0.286(10) 0.095(4) 0.103(5) 0.000(3) 0.089(5) F9 0.059(3) 0.157(6) 0.130(6) 0.023(5) 0.010(3) -0.043(4) F10 0.074(3) 0.066(3) 0.061(3) 0.030(3) 0.029(2) 0.033(3) F11 0.091(3) 0.057(2) 0.046(2) 0.0076(19) 0.018(2) 0.032(2) F12 0.100(4) 0.142(5) 0.043(3) -0.037(3) -0.007(3) -0.030(4) Sb2A 0.0431(14) 0.0332(12) 0.0306(7) 0.0051(7) -0.0017(8) 0.0111(9) F7A 0.091(5) 0.095(4) 0.076(6) 0.017(5) -0.014(4) 0.023(4) F8A 0.080(4) 0.113(7) 0.069(4) 0.013(4) -0.008(4) 0.032(3) F9A 0.088(5) 0.092(4) 0.077(5) 0.012(4) -0.016(4) 0.018(4) F10A 0.083(4) 0.092(8) 0.075(4) 0.014(4) -0.015(3) 0.024(3) F11A 0.093(6) 0.093(4) 0.071(4) 0.018(4) -0.015(3) 0.031(4) F12A 0.076(6) 0.095(4) 0.079(4) 0.010(4) -0.016(3) 0.023(3) Cl1S 0.0539(7) 0.0635(7) 0.0544(7) 0.0294(6) -0.0121(5) -0.0203(6) Cl2S 0.0658(9) 0.0490(7) 0.1030(12) 0.0327(8) -0.0102(8) -0.0160(6) Cl3S 0.0452(7) 0.0934(11) 0.0605(8) 0.0345(7) -0.0006(6) 0.0032(6) C1S 0.041(2) 0.053(3) 0.069(3) 0.039(3) -0.009(2) -0.001(2) Cl4S 0.054(3) 0.050(3) 0.053(3) 0.019(2) 0.004(2) 0.001(2) Cl5S 0.103(5) 0.115(6) 0.061(4) 0.036(4) 0.025(4) 0.044(5) Cl6S 0.129(6) 0.064(4) 0.057(3) 0.032(3) -0.029(4) -0.030(4) P1 0.0204(4) 0.0236(4) 0.0261(4) 0.0076(3) -0.0006(3) 0.0044(3) O1 0.0169(10) 0.0262(11) 0.0261(11) 0.0081(9) -0.0016(8) 0.0002(8) O2 0.0230(11) 0.0317(13) 0.0303(12) 0.0060(10) -0.0064(10) 0.0042(9) N1 0.0199(13) 0.0252(13) 0.0295(14) 0.0111(11) 0.0014(11) 0.0021(10) N2 0.0342(15) 0.0304(15) 0.0255(14) 0.0122(12) -0.0024(12) 0.0063(12) N3 0.0204(13) 0.0250(13) 0.0282(14) 0.0092(11) 0.0019(10) 0.0026(10) N4 0.0400(17) 0.0274(15) 0.0309(15) 0.0093(12) 0.0047(13) 0.0093(13) C1 0.0186(14) 0.0219(14) 0.0279(15) 0.0091(12) -0.0013(12) 0.0022(11) C2 0.0212(14) 0.0209(14) 0.0274(15) 0.0096(12) 0.0035(12) 0.0060(11) C3 0.0184(14) 0.0212(14) 0.0313(16) 0.0118(13) 0.0023(12) 0.0009(11) C4 0.0181(14) 0.0211(14) 0.0296(16) 0.0094(12) 0.0012(12) -0.0001(11) C5 0.0171(13) 0.0228(14) 0.0303(16) 0.0121(13) 0.0022(12) 0.0016(11) C6 0.0153(13) 0.0240(15) 0.0294(16) 0.0102(13) 0.0017(11) 0.0019(11) C7 0.0194(14) 0.0300(16) 0.0307(16) 0.0141(14) 0.0003(12) -0.0026(12) C8 0.0257(17) 0.0270(17) 0.051(2) 0.0146(16) 0.0091(16) -0.0032(13) C9 0.0319(19) 0.051(2) 0.036(2) 0.0251(18) -0.0058(15) -0.0127(17) C10 0.0184(15) 0.0404(19) 0.0382(19) 0.0149(16) 0.0051(13) 0.0014(14) C11 0.0217(15) 0.0191(14) 0.0315(17) 0.0071(12) -0.0033(12) -0.0005(12) C12 0.0251(16) 0.0210(15) 0.046(2) 0.0086(15) -0.0007(14) 0.0025(12) C13 0.0227(16) 0.0247(16) 0.0398(19) 0.0083(14) -0.0067(14) 0.0011(12) C14 0.0316(18) 0.0330(19) 0.0318(18) 0.0064(15) -0.0041(14) -0.0012(15) C15 0.0251(16) 0.0264(16) 0.0327(17) 0.0153(14) 0.0046(13) 0.0053(13) C16 0.0285(17) 0.0290(17) 0.039(2) 0.0167(15) 0.0051(14) 0.0025(14) C17 0.040(2) 0.0310(18) 0.046(2) 0.0213(17) 0.0036(17) 0.0000(15) C18 0.053(3) 0.039(2) 0.043(2) 0.0272(19) 0.0115(19) 0.0084(18) C19 0.052(2) 0.036(2) 0.035(2) 0.0199(17) 0.0028(17) 0.0112(18) C20 0.0306(17) 0.0220(15) 0.0369(18) 0.0121(14) 0.0066(15) 0.0076(13) C21 0.037(2) 0.0350(19) 0.0281(17) 0.0036(15) -0.0043(15) 0.0140(16) C22 0.0336(18) 0.0336(18) 0.0275(16) 0.0015(15) -0.0073(14) 0.0135(15) C23 0.033(2) 0.040(2) 0.036(2) -0.0024(17) -0.0116(16) 0.0118(16) C24 0.049(3) 0.048(2) 0.036(2) -0.0045(19) -0.0170(19) 0.024(2) C25 0.064(3) 0.045(2) 0.0277(18) 0.0023(18) -0.0129(19) 0.026(2) C26 0.058(3) 0.036(2) 0.0290(18) 0.0069(16) -0.0052(17) 0.0214(19) C27 0.079(4) 0.058(3) 0.027(2) 0.0028(19) -0.015(2) 0.037(3) C28 0.092(6) 0.085(6) 0.037(3) 0.010(3) -0.010(3) 0.054(5) C28A 0.09(2) 0.065(16) 0.031(11) 0.031(11) 0.016(12) 0.028(15) C29 0.083(5) 0.044(3) 0.028(3) 0.009(2) -0.008(3) 0.017(3) C29A 0.064(17) 0.051(14) 0.026(10) 0.008(9) -0.011(10) 0.008(12) C30 0.076(5) 0.056(4) 0.032(3) 0.003(3) -0.005(3) 0.025(3) C30A 0.035(11) 0.046(12) 0.037(10) 0.023(9) -0.012(8) -0.001(9) C31 0.0296(19) 0.042(2) 0.050(2) -0.0028(19) -0.0136(17) 0.0066(16) C32 0.033(2) 0.039(2) 0.048(2) 0.0085(18) -0.0050(17) 0.0096(16) C33 0.035(2) 0.034(2) 0.101(4) 0.009(3) -0.007(3) 0.0045(18) C34 0.042(3) 0.078(4) 0.066(4) -0.010(3) -0.021(3) 0.004(3) C35 0.0291(17) 0.0247(16) 0.0395(19) 0.0125(14) 0.0124(14) 0.0049(13) C36 0.0304(18) 0.0303(18) 0.0401(19) 0.0151(15) 0.0162(15) 0.0108(14) C37 0.0288(17) 0.0247(16) 0.0255(15) 0.0079(13) 0.0016(13) 0.0071(13) C38 0.0278(17) 0.0239(16) 0.0310(17) 0.0089(13) 0.0016(13) 0.0015(13) C39 0.0213(15) 0.0269(16) 0.0311(16) 0.0106(13) 0.0027(12) 0.0014(12) C40 0.054(3) 0.038(2) 0.049(2) 0.0136(19) 0.017(2) 0.0218(19) C41 0.052(2) 0.0274(18) 0.045(2) 0.0142(17) 0.0083(19) 0.0119(17) P2 0.0179(4) 0.0179(4) 0.0294(4) 0.0054(3) -0.0071(3) 0.0017(3) O3 0.0187(11) 0.0230(11) 0.0354(13) 0.0052(10) -0.0086(9) -0.0001(9) O4 0.0200(11) 0.0237(11) 0.0307(12) 0.0062(9) -0.0084(9) 0.0023(9) N5 0.0181(12) 0.0190(12) 0.0277(13) 0.0054(10) -0.0062(10) -0.0019(10) N6 0.0218(13) 0.0188(12) 0.0252(13) 0.0054(10) -0.0084(10) -0.0002(10) N7 0.0179(12) 0.0181(12) 0.0299(14) 0.0044(11) -0.0078(10) 0.0022(9) N8 0.0282(14) 0.0216(13) 0.0305(14) 0.0047(11) -0.0051(12) 0.0078(11) C42 0.0193(14) 0.0190(14) 0.0356(18) 0.0084(13) -0.0055(12) 0.0022(11) C43 0.0168(14) 0.0181(14) 0.0369(17) 0.0087(13) -0.0042(12) 0.0030(11) C44 0.0200(15) 0.0209(15) 0.0393(18) 0.0120(14) -0.0030(13) 0.0014(12) C45 0.0231(16) 0.0205(15) 0.047(2) 0.0146(14) 0.0004(14) 0.0032(12) C46 0.0209(15) 0.0238(16) 0.054(2) 0.0183(16) -0.0051(15) -0.0011(12) C47 0.0181(15) 0.0220(15) 0.050(2) 0.0137(15) -0.0079(14) 0.0012(12) C48 0.0225(16) 0.0256(16) 0.053(2) 0.0093(16) -0.0102(15) -0.0019(13) C49 0.045(3) 0.093(4) 0.099(5) 0.065(4) -0.039(3) -0.046(3) C50 0.046(3) 0.039(3) 0.109(5) -0.030(3) -0.044(3) 0.018(2) C51 0.0259(17) 0.0345(19) 0.044(2) 0.0067(17) -0.0103(15) 0.0049(14) C52 0.0293(18) 0.0290(17) 0.043(2) 0.0200(16) 0.0006(15) 0.0005(14) C53 0.0325(19) 0.0352(19) 0.040(2) 0.0177(17) 0.0011(15) 0.0020(15) C54 0.043(2) 0.032(2) 0.064(3) 0.027(2) -0.001(2) -0.0008(17) C55 0.0297(19) 0.046(2) 0.051(2) 0.025(2) 0.0054(17) 0.0046(16) C56 0.0166(13) 0.0180(13) 0.0313(16) 0.0054(12) -0.0045(12) 0.0006(11) C57 0.0281(17) 0.0238(16) 0.0284(16) 0.0076(13) -0.0021(13) -0.0011(13) C58 0.0273(16) 0.0250(16) 0.0264(16) 0.0038(13) -0.0073(13) -0.0025(13) C59 0.0228(15) 0.0230(15) 0.0278(16) 0.0059(13) -0.0089(12) -0.0047(12) C60 0.0201(14) 0.0214(15) 0.0279(16) 0.0091(12) -0.0037(12) 0.0001(11) C61 0.0187(14) 0.0204(14) 0.0234(15) 0.0055(12) -0.0047(11) 0.0040(11) C62 0.0247(16) 0.0209(15) 0.0264(15) 0.0039(12) -0.0044(12) 0.0044(12) C63 0.0287(17) 0.0224(15) 0.0247(15) 0.0045(12) -0.0037(12) 0.0007(12) C64 0.0344(18) 0.0231(15) 0.0245(16) 0.0020(13) -0.0023(13) 0.0047(13) C65 0.039(2) 0.0289(17) 0.0260(17) 0.0055(14) -0.0054(14) 0.0082(15) C66 0.0306(17) 0.0248(16) 0.0262(16) 0.0017(13) -0.0084(13) 0.0074(13) C67 0.0251(15) 0.0184(14) 0.0291(16) 0.0048(12) -0.0064(13) 0.0041(12) C68 0.0320(18) 0.0322(18) 0.0304(18) 0.0054(14) -0.0122(14) 0.0066(14) C69 0.038(2) 0.0334(19) 0.0359(19) 0.0026(16) -0.0133(16) -0.0008(15) C70 0.051(3) 0.052(3) 0.0266(18) 0.0083(18) -0.0156(17) -0.003(2) C71 0.0332(19) 0.048(2) 0.037(2) 0.0055(18) -0.0118(16) 0.0119(17) C72 0.049(2) 0.0280(18) 0.0291(18) 0.0060(14) 0.0038(16) 0.0010(16) C73 0.036(3) 0.049(4) 0.038(3) 0.021(3) 0.002(2) 0.000(3) C73A 0.050(8) 0.037(7) 0.031(6) 0.019(5) 0.000(5) -0.002(5) C74 0.023(3) 0.044(3) 0.044(3) 0.013(3) 0.004(2) 0.003(2) C74A 0.032(6) 0.052(8) 0.030(6) 0.010(5) 0.003(5) -0.003(6) C75 0.054(4) 0.024(3) 0.043(3) 0.009(2) 0.005(3) 0.003(3) C75A 0.036(7) 0.055(9) 0.050(8) 0.017(7) 0.001(6) -0.022(7) C76 0.0227(15) 0.0216(15) 0.0355(18) 0.0035(13) -0.0114(13) -0.0005(12) C77 0.0235(16) 0.0219(15) 0.0326(17) 0.0018(13) -0.0099(13) 0.0008(12) C78 0.0242(15) 0.0215(15) 0.0246(15) 0.0061(12) -0.0012(12) 0.0053(12) C79 0.0208(15) 0.0242(16) 0.0325(17) 0.0066(13) -0.0050(13) 0.0017(12) C80 0.0201(15) 0.0216(15) 0.0333(17) 0.0068(13) -0.0087(12) 0.0003(12) C81 0.043(2) 0.0210(17) 0.055(3) 0.0035(17) -0.0121(19) 0.0037(15) C82 0.037(2) 0.0300(18) 0.040(2) 0.0053(16) -0.0094(16) 0.0149(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sb1 F1 1.855(3) . ? Sb1 F2 1.898(3) . ? Sb1 F3 1.864(3) . ? Sb1 F4 1.844(3) . ? Sb1 F5 1.901(3) . ? Sb1 F6 1.860(3) . ? Sb1A F1 1.842(8) . ? Sb1A F2 1.58(2) . ? Sb1A F3 1.938(12) . ? Sb1A F4 2.18(2) . ? Sb1A F5 1.790(8) . ? Sb1A F6 2.012(12) . ? Sb2 F7 1.858(4) . ? Sb2 F8 1.830(5) . ? Sb2 F9 1.857(6) . ? Sb2 F10 1.904(5) . ? Sb2 F11 1.842(4) . ? Sb2 F12 1.876(5) . ? Sb2A F7A 1.857(16) . ? Sb2A F8A 1.837(14) . ? Sb2A F9A 1.810(16) . ? Sb2A F10A 1.860(17) . ? Sb2A F11A 1.816(15) . ? Sb2A F12A 1.878(15) . ? Cl1S C1S 1.759(5) . ? Cl2S C1S 1.763(5) . ? Cl3S C1S 1.732(6) . ? C1S H1S 1.0000 . ? C2S H2S 1.0000 . ? C2S Cl4S 1.7837 . ? C2S Cl5S 1.7828 . ? C2S Cl6S 1.7834 . ? P1 O1 1.642(3) . ? P1 O2 1.641(3) . ? P1 N1 1.720(3) . ? P1 N2 1.711(3) . ? P1 N3 1.777(3) . ? O1 C1 1.391(4) . ? O2 C22 1.394(5) . ? N1 C2 1.403(4) . ? N1 C15 1.395(4) . ? N2 C20 1.405(5) . ? N2 C21 1.417(5) . ? N3 C35 1.358(4) . ? N3 C39 1.371(4) . ? N4 C37 1.333(5) . ? N4 C40 1.465(5) . ? N4 C41 1.463(5) . ? C1 C2 1.399(4) . ? C1 C6 1.378(5) . ? C2 C3 1.387(5) . ? C3 H3 0.9500 . ? C3 C4 1.398(5) . ? C4 C5 1.393(4) . ? C4 C11 1.540(4) . ? C5 H5 0.9500 . ? C5 C6 1.411(4) . ? C6 C7 1.527(4) . ? C7 C8 1.537(5) . ? C7 C9 1.529(5) . ? C7 C10 1.542(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.538(5) . ? C11 C13 1.535(5) . ? C11 C14 1.519(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.395(5) . ? C15 C20 1.418(5) . ? C16 H16 0.9500 . ? C16 C17 1.386(5) . ? C17 H17 0.9500 . ? C17 C18 1.384(6) . ? C18 H18 0.9500 . ? C18 C19 1.400(6) . ? C19 H19 0.9500 . ? C19 C20 1.365(5) . ? C21 C22 1.380(6) . ? C21 C26 1.385(6) . ? C22 C23 1.390(5) . ? C23 C24 1.399(7) . ? C23 C31 1.523(7) . ? C24 H24 0.9500 . ? C24 C25 1.380(8) . ? C25 C26 1.404(6) . ? C25 C27 1.535(6) . ? C26 H26 0.9500 . ? C27 C28 1.522(8) . ? C27 C28A 1.66(2) . ? C27 C29 1.605(9) . ? C27 C29A 1.553(19) . ? C27 C30 1.498(7) . ? C27 C30A 1.412(18) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C28A H28D 0.9800 . ? C28A H28E 0.9800 . ? C28A H28F 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C29A H29D 0.9800 . ? C29A H29E 0.9800 . ? C29A H29F 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30A H30D 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? C31 C32 1.532(6) . ? C31 C33 1.539(7) . ? C31 C34 1.540(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35 0.9500 . ? C35 C36 1.353(5) . ? C36 H36 0.9500 . ? C36 C37 1.418(5) . ? C37 C38 1.438(5) . ? C38 H38 0.9500 . ? C38 C39 1.354(5) . ? C39 H39 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? P2 O3 1.641(2) . ? P2 O4 1.642(3) . ? P2 N5 1.712(3) . ? P2 N6 1.713(3) . ? P2 N7 1.766(3) . ? O3 C42 1.378(4) . ? O4 C67 1.383(4) . ? N5 C43 1.415(4) . ? N5 C56 1.401(4) . ? N6 C61 1.407(4) . ? N6 C62 1.409(4) . ? N7 C76 1.369(4) . ? N7 C80 1.365(4) . ? N8 C78 1.323(4) . ? N8 C81 1.467(5) . ? N8 C82 1.468(4) . ? C42 C43 1.393(4) . ? C42 C47 1.392(5) . ? C43 C44 1.381(5) . ? C44 H44 0.9500 . ? C44 C45 1.393(5) . ? C45 C46 1.411(5) . ? C45 C52 1.528(6) . ? C46 H46 0.9500 . ? C46 C47 1.392(6) . ? C47 C48 1.533(5) . ? C48 C49 1.540(6) . ? C48 C50 1.538(7) . ? C48 C51 1.513(6) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.522(5) . ? C52 C54 1.542(5) . ? C52 C55 1.535(6) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C57 1.382(5) . ? C56 C61 1.407(5) . ? C57 H57 0.9500 . ? C57 C58 1.392(5) . ? C58 H58 0.9500 . ? C58 C59 1.391(5) . ? C59 H59 0.9500 . ? C59 C60 1.394(5) . ? C60 H60 0.9500 . ? C60 C61 1.404(4) . ? C62 C63 1.384(5) . ? C62 C67 1.392(4) . ? C63 H63 0.9500 . ? C63 C64 1.407(5) . ? C64 C65 1.394(5) . ? C64 C72 1.529(5) . ? C65 H65 0.9500 . ? C65 C66 1.402(6) . ? C66 C67 1.387(5) . ? C66 C68 1.540(5) . ? C68 C69 1.538(5) . ? C68 C70 1.534(6) . ? C68 C71 1.533(6) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 C73 1.497(7) . ? C72 C73A 1.664(13) . ? C72 C74 1.598(7) . ? C72 C74A 1.506(12) . ? C72 C75 1.530(7) . ? C72 C75A 1.384(13) . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C73A H73D 0.9800 . ? C73A H73E 0.9800 . ? C73A H73F 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C74A H74D 0.9800 . ? C74A H74E 0.9800 . ? C74A H74F 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C75A H75D 0.9800 . ? C75A H75E 0.9800 . ? C75A H75F 0.9800 . ? C76 H76 0.9500 . ? C76 C77 1.348(5) . ? C77 H77 0.9500 . ? C77 C78 1.428(5) . ? C78 C79 1.420(4) . ? C79 H79 0.9500 . ? C79 C80 1.357(5) . ? C80 H80 0.9500 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 0.9800 . ? C3S C4S 1.5061 . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? C4S C5S 1.5196 . ? C5S H5SA 0.9900 . ? C5S H5SB 0.9900 . ? C5S C6S 1.4562 . ? C6S H6SA 0.9900 . ? C6S H6SB 0.9900 . ? C6S C7S 1.5861 . ? C7S H7SA 0.9800 . ? C7S H7SB 0.9800 . ? C7S H7SC 0.9800 . ? C12S H12D 0.9800 . ? C12S H12E 0.9800 . ? C12S H12F 0.9800 . ? C12S C11S 1.5172 . ? C8S H8SA 0.9800 . ? C8S H8SB 0.9800 . ? C8S H8SC 0.9800 . ? C8S C9S 1.5173 . ? C9S H9SA 0.9900 . ? C9S H9SB 0.9900 . ? C9S C10S 1.5182 . ? C10S H10D 0.9900 . ? C10S H10E 0.9900 . ? C10S C11S 1.5184 . ? C11S H11A 0.9900 . ? C11S H11B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 Sb1 F2 91.6(2) . . ? F1 Sb1 F3 178.9(2) . . ? F1 Sb1 F5 90.38(17) . . ? F1 Sb1 F6 90.13(17) . . ? F2 Sb1 F5 88.17(16) . . ? F3 Sb1 F2 87.27(16) . . ? F3 Sb1 F5 89.71(14) . . ? F4 Sb1 F1 92.5(2) . . ? F4 Sb1 F2 175.83(18) . . ? F4 Sb1 F3 88.64(14) . . ? F4 Sb1 F5 91.02(16) . . ? F4 Sb1 F6 92.19(17) . . ? F6 Sb1 F2 88.58(17) . . ? F6 Sb1 F3 89.72(14) . . ? F6 Sb1 F5 176.73(17) . . ? F1 Sb1A F3 159.4(14) . . ? F1 Sb1A F4 82.9(7) . . ? F1 Sb1A F6 86.0(4) . . ? F2 Sb1A F1 103.6(10) . . ? F2 Sb1A F3 94.7(5) . . ? F2 Sb1A F4 169.7(7) . . ? F2 Sb1A F5 103.3(10) . . ? F2 Sb1A F6 93.2(5) . . ? F3 Sb1A F4 77.8(8) . . ? F3 Sb1A F6 83.4(6) . . ? F5 Sb1A F1 94.4(4) . . ? F5 Sb1A F3 90.8(4) . . ? F5 Sb1A F4 84.1(7) . . ? F5 Sb1A F6 162.9(14) . . ? F6 Sb1A F4 79.1(8) . . ? F7 Sb2 F10 87.9(2) . . ? F7 Sb2 F12 86.3(2) . . ? F8 Sb2 F7 89.9(3) . . ? F8 Sb2 F9 91.9(4) . . ? F8 Sb2 F10 177.8(3) . . ? F8 Sb2 F11 91.6(3) . . ? F8 Sb2 F12 91.8(4) . . ? F9 Sb2 F7 178.0(3) . . ? F9 Sb2 F10 90.2(3) . . ? F9 Sb2 F12 93.0(3) . . ? F11 Sb2 F7 92.2(2) . . ? F11 Sb2 F9 88.4(3) . . ? F11 Sb2 F10 88.4(2) . . ? F11 Sb2 F12 176.2(3) . . ? F12 Sb2 F10 88.1(3) . . ? F7A Sb2A F10A 85.3(11) . . ? F7A Sb2A F12A 85.7(9) . . ? F8A Sb2A F7A 98.1(9) . . ? F8A Sb2A F10A 173.9(12) . . ? F8A Sb2A F12A 85.4(8) . . ? F9A Sb2A F7A 172.4(9) . . ? F9A Sb2A F8A 87.6(9) . . ? F9A Sb2A F10A 88.6(11) . . ? F9A Sb2A F11A 88.0(9) . . ? F9A Sb2A F12A 89.7(9) . . ? F10A Sb2A F12A 89.7(11) . . ? F11A Sb2A F7A 96.8(9) . . ? F11A Sb2A F8A 92.6(8) . . ? F11A Sb2A F10A 92.1(11) . . ? F11A Sb2A F12A 177.0(10) . . ? Cl1S C1S Cl2S 109.7(3) . . ? Cl1S C1S H1S 107.8 . . ? Cl2S C1S H1S 107.8 . . ? Cl3S C1S Cl1S 111.7(3) . . ? Cl3S C1S Cl2S 111.8(3) . . ? Cl3S C1S H1S 107.8 . . ? Cl4S C2S H2S 107.5 . . ? Cl5S C2S H2S 107.5 . . ? Cl5S C2S Cl4S 111.4 . . ? Cl5S C2S Cl6S 111.4 . . ? Cl6S C2S H2S 107.5 . . ? Cl6S C2S Cl4S 111.4 . . ? O1 P1 N1 89.68(13) . . ? O1 P1 N2 159.47(15) . . ? O1 P1 N3 99.30(14) . . ? O2 P1 O1 85.55(13) . . ? O2 P1 N1 159.83(14) . . ? O2 P1 N2 90.28(15) . . ? O2 P1 N3 97.79(13) . . ? N1 P1 N3 102.32(14) . . ? N2 P1 N1 87.34(15) . . ? N2 P1 N3 101.18(15) . . ? C1 O1 P1 114.8(2) . . ? C22 O2 P1 113.9(2) . . ? C2 N1 P1 113.4(2) . . ? C15 N1 P1 115.7(2) . . ? C15 N1 C2 130.4(3) . . ? C20 N2 P1 117.0(3) . . ? C20 N2 C21 129.9(3) . . ? C21 N2 P1 112.8(3) . . ? C35 N3 P1 120.1(2) . . ? C35 N3 C39 118.3(3) . . ? C39 N3 P1 121.5(2) . . ? C37 N4 C40 120.5(3) . . ? C37 N4 C41 121.5(3) . . ? C41 N4 C40 117.9(3) . . ? O1 C1 C2 111.8(3) . . ? C6 C1 O1 124.7(3) . . ? C6 C1 C2 123.4(3) . . ? C1 C2 N1 108.9(3) . . ? C3 C2 N1 130.8(3) . . ? C3 C2 C1 120.2(3) . . ? C2 C3 H3 120.7 . . ? C2 C3 C4 118.6(3) . . ? C4 C3 H3 120.7 . . ? C3 C4 C11 119.7(3) . . ? C5 C4 C3 119.3(3) . . ? C5 C4 C11 120.8(3) . . ? C4 C5 H5 118.2 . . ? C4 C5 C6 123.6(3) . . ? C6 C5 H5 118.2 . . ? C1 C6 C5 114.9(3) . . ? C1 C6 C7 122.8(3) . . ? C5 C6 C7 122.3(3) . . ? C6 C7 C8 110.7(3) . . ? C6 C7 C9 111.5(3) . . ? C6 C7 C10 108.8(3) . . ? C8 C7 C10 110.0(3) . . ? C9 C7 C8 107.6(3) . . ? C9 C7 C10 108.2(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C4 110.2(3) . . ? C13 C11 C4 107.0(3) . . ? C13 C11 C12 110.1(3) . . ? C14 C11 C4 112.5(3) . . ? C14 C11 C12 107.8(3) . . ? C14 C11 C13 109.2(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N1 C15 C16 129.0(3) . . ? N1 C15 C20 111.1(3) . . ? C16 C15 C20 119.9(3) . . ? C15 C16 H16 120.5 . . ? C17 C16 C15 119.0(4) . . ? C17 C16 H16 120.5 . . ? C16 C17 H17 119.8 . . ? C18 C17 C16 120.3(4) . . ? C18 C17 H17 119.8 . . ? C17 C18 H18 119.3 . . ? C17 C18 C19 121.3(4) . . ? C19 C18 H18 119.3 . . ? C18 C19 H19 120.7 . . ? C20 C19 C18 118.6(4) . . ? C20 C19 H19 120.7 . . ? N2 C20 C15 108.6(3) . . ? C19 C20 N2 130.6(4) . . ? C19 C20 C15 120.8(3) . . ? C22 C21 N2 108.9(3) . . ? C22 C21 C26 121.0(4) . . ? C26 C21 N2 130.1(4) . . ? C21 C22 O2 112.7(3) . . ? C21 C22 C23 123.7(4) . . ? C23 C22 O2 123.5(4) . . ? C22 C23 C24 113.3(4) . . ? C22 C23 C31 123.2(4) . . ? C24 C23 C31 123.5(4) . . ? C23 C24 H24 117.3 . . ? C25 C24 C23 125.5(4) . . ? C25 C24 H24 117.3 . . ? C24 C25 C26 118.6(4) . . ? C24 C25 C27 120.1(4) . . ? C26 C25 C27 121.3(5) . . ? C21 C26 C25 117.9(5) . . ? C21 C26 H26 121.0 . . ? C25 C26 H26 121.0 . . ? C25 C27 C28A 104.5(9) . . ? C25 C27 C29 112.0(4) . . ? C25 C27 C29A 106.1(9) . . ? C28 C27 C25 110.4(5) . . ? C28 C27 C29 105.6(6) . . ? C29A C27 C28A 100.0(14) . . ? C30 C27 C25 111.2(5) . . ? C30 C27 C28 112.6(5) . . ? C30 C27 C29 104.8(5) . . ? C30A C27 C25 109.4(9) . . ? C30A C27 C28A 106.4(13) . . ? C30A C27 C29A 127.9(14) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C28A H28D 109.5 . . ? C27 C28A H28E 109.5 . . ? C27 C28A H28F 109.5 . . ? H28D C28A H28E 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C29A H29D 109.5 . . ? C27 C29A H29E 109.5 . . ? C27 C29A H29F 109.5 . . ? H29D C29A H29E 109.5 . . ? H29D C29A H29F 109.5 . . ? H29E C29A H29F 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C30A H30D 109.5 . . ? C27 C30A H30E 109.5 . . ? C27 C30A H30F 109.5 . . ? H30D C30A H30E 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? C23 C31 C32 110.6(4) . . ? C23 C31 C33 109.5(4) . . ? C23 C31 C34 112.5(5) . . ? C32 C31 C33 108.9(4) . . ? C32 C31 C34 107.6(4) . . ? C33 C31 C34 107.6(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N3 C35 H35 118.8 . . ? C36 C35 N3 122.4(3) . . ? C36 C35 H35 118.8 . . ? C35 C36 H36 119.5 . . ? C35 C36 C37 120.9(3) . . ? C37 C36 H36 119.5 . . ? N4 C37 C36 122.6(3) . . ? N4 C37 C38 121.6(3) . . ? C36 C37 C38 115.7(3) . . ? C37 C38 H38 120.0 . . ? C39 C38 C37 120.0(3) . . ? C39 C38 H38 120.0 . . ? N3 C39 H39 118.7 . . ? C38 C39 N3 122.5(3) . . ? C38 C39 H39 118.7 . . ? N4 C40 H40A 109.5 . . ? N4 C40 H40B 109.5 . . ? N4 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N4 C41 H41A 109.5 . . ? N4 C41 H41B 109.5 . . ? N4 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? O3 P2 O4 85.11(13) . . ? O3 P2 N5 90.01(13) . . ? O3 P2 N6 160.23(14) . . ? O3 P2 N7 98.24(13) . . ? O4 P2 N5 158.66(14) . . ? O4 P2 N6 90.01(13) . . ? O4 P2 N7 99.06(13) . . ? N5 P2 N6 87.61(13) . . ? N5 P2 N7 102.20(14) . . ? N6 P2 N7 101.45(13) . . ? C42 O3 P2 114.0(2) . . ? C67 O4 P2 114.4(2) . . ? C43 N5 P2 113.1(2) . . ? C56 N5 P2 116.5(2) . . ? C56 N5 C43 129.8(3) . . ? C61 N6 P2 115.7(2) . . ? C61 N6 C62 129.6(3) . . ? C62 N6 P2 113.2(2) . . ? C76 N7 P2 121.6(2) . . ? C80 N7 P2 120.4(2) . . ? C80 N7 C76 117.8(3) . . ? C78 N8 C81 120.5(3) . . ? C78 N8 C82 121.5(3) . . ? C81 N8 C82 117.5(3) . . ? O3 C42 C43 113.2(3) . . ? O3 C42 C47 123.7(3) . . ? C43 C42 C47 123.0(3) . . ? C42 C43 N5 107.9(3) . . ? C44 C43 N5 131.0(3) . . ? C44 C43 C42 121.0(3) . . ? C43 C44 H44 120.8 . . ? C43 C44 C45 118.3(3) . . ? C45 C44 H44 120.8 . . ? C44 C45 C46 119.0(4) . . ? C44 C45 C52 122.7(3) . . ? C46 C45 C52 118.3(3) . . ? C45 C46 H46 118.0 . . ? C47 C46 C45 123.9(3) . . ? C47 C46 H46 118.0 . . ? C42 C47 C48 122.0(4) . . ? C46 C47 C42 114.6(3) . . ? C46 C47 C48 123.4(3) . . ? C47 C48 C49 110.6(4) . . ? C47 C48 C50 111.1(3) . . ? C50 C48 C49 109.4(5) . . ? C51 C48 C47 110.0(3) . . ? C51 C48 C49 107.2(4) . . ? C51 C48 C50 108.5(4) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C48 C51 H51A 109.5 . . ? C48 C51 H51B 109.5 . . ? C48 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C45 C52 C54 109.9(3) . . ? C45 C52 C55 109.0(3) . . ? C53 C52 C45 112.6(3) . . ? C53 C52 C54 107.7(3) . . ? C53 C52 C55 108.2(3) . . ? C55 C52 C54 109.3(3) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? N5 C56 C61 109.7(3) . . ? C57 C56 N5 129.7(3) . . ? C57 C56 C61 120.5(3) . . ? C56 C57 H57 120.6 . . ? C56 C57 C58 118.9(3) . . ? C58 C57 H57 120.6 . . ? C57 C58 H58 119.7 . . ? C59 C58 C57 120.7(3) . . ? C59 C58 H58 119.7 . . ? C58 C59 H59 119.3 . . ? C58 C59 C60 121.5(3) . . ? C60 C59 H59 119.3 . . ? C59 C60 H60 121.3 . . ? C59 C60 C61 117.5(3) . . ? C61 C60 H60 121.3 . . ? C56 C61 N6 110.4(3) . . ? C60 C61 N6 128.6(3) . . ? C60 C61 C56 120.9(3) . . ? C63 C62 N6 130.4(3) . . ? C63 C62 C67 120.9(3) . . ? C67 C62 N6 108.6(3) . . ? C62 C63 H63 120.8 . . ? C62 C63 C64 118.4(3) . . ? C64 C63 H63 120.8 . . ? C63 C64 C72 118.7(3) . . ? C65 C64 C63 119.0(3) . . ? C65 C64 C72 122.3(3) . . ? C64 C65 H65 118.2 . . ? C64 C65 C66 123.6(3) . . ? C66 C65 H65 118.2 . . ? C65 C66 C68 123.3(3) . . ? C67 C66 C65 115.3(3) . . ? C67 C66 C68 121.4(3) . . ? O4 C67 C62 112.6(3) . . ? O4 C67 C66 124.7(3) . . ? C66 C67 C62 122.7(3) . . ? C69 C68 C66 110.8(3) . . ? C70 C68 C66 111.0(3) . . ? C70 C68 C69 107.7(3) . . ? C71 C68 C66 109.6(3) . . ? C71 C68 C69 109.6(4) . . ? C71 C68 C70 108.0(3) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C64 C72 C73A 101.6(5) . . ? C64 C72 C74 109.2(4) . . ? C64 C72 C75 111.7(4) . . ? C73 C72 C64 115.8(4) . . ? C73 C72 C74 105.9(4) . . ? C73 C72 C75 108.3(5) . . ? C74A C72 C64 106.8(6) . . ? C74A C72 C73A 101.1(8) . . ? C75 C72 C74 105.3(4) . . ? C75A C72 C64 113.6(7) . . ? C75A C72 C73A 108.0(9) . . ? C75A C72 C74A 122.9(9) . . ? C72 C73 H73A 109.5 . . ? C72 C73 H73B 109.5 . . ? C72 C73 H73C 109.5 . . ? H73A C73 H73B 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C72 C73A H73D 109.5 . . ? C72 C73A H73E 109.5 . . ? C72 C73A H73F 109.5 . . ? H73D C73A H73E 109.5 . . ? H73D C73A H73F 109.5 . . ? H73E C73A H73F 109.5 . . ? C72 C74 H74A 109.5 . . ? C72 C74 H74B 109.5 . . ? C72 C74 H74C 109.5 . . ? H74A C74 H74B 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C72 C74A H74D 109.5 . . ? C72 C74A H74E 109.5 . . ? C72 C74A H74F 109.5 . . ? H74D C74A H74E 109.5 . . ? H74D C74A H74F 109.5 . . ? H74E C74A H74F 109.5 . . ? C72 C75 H75A 109.5 . . ? C72 C75 H75B 109.5 . . ? C72 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C72 C75A H75D 109.5 . . ? C72 C75A H75E 109.5 . . ? C72 C75A H75F 109.5 . . ? H75D C75A H75E 109.5 . . ? H75D C75A H75F 109.5 . . ? H75E C75A H75F 109.5 . . ? N7 C76 H76 118.6 . . ? C77 C76 N7 122.8(3) . . ? C77 C76 H76 118.6 . . ? C76 C77 H77 119.8 . . ? C76 C77 C78 120.5(3) . . ? C78 C77 H77 119.8 . . ? N8 C78 C77 122.2(3) . . ? N8 C78 C79 122.3(3) . . ? C79 C78 C77 115.5(3) . . ? C78 C79 H79 119.6 . . ? C80 C79 C78 120.8(3) . . ? C80 C79 H79 119.6 . . ? N7 C80 H80 118.9 . . ? C79 C80 N7 122.2(3) . . ? C79 C80 H80 118.9 . . ? N8 C81 H81A 109.5 . . ? N8 C81 H81B 109.5 . . ? N8 C81 H81C 109.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? N8 C82 H82A 109.5 . . ? N8 C82 H82B 109.5 . . ? N8 C82 H82C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? H3SA C3S H3SB 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? C4S C3S H3SA 109.5 . . ? C4S C3S H3SB 109.5 . . ? C4S C3S H3SC 109.5 . . ? C3S C4S H4SA 108.3 . . ? C3S C4S H4SB 108.3 . . ? C3S C4S C5S 116.1 . . ? H4SA C4S H4SB 107.4 . . ? C5S C4S H4SA 108.3 . . ? C5S C4S H4SB 108.3 . . ? C4S C5S H5SA 107.4 . . ? C4S C5S H5SB 107.4 . . ? H5SA C5S H5SB 106.9 . . ? C6S C5S C4S 119.7 . . ? C6S C5S H5SA 107.4 . . ? C6S C5S H5SB 107.4 . . ? C5S C6S H6SA 109.3 . . ? C5S C6S H6SB 109.3 . . ? C5S C6S C7S 111.4 . . ? H6SA C6S H6SB 108.0 . . ? C7S C6S H6SA 109.3 . . ? C7S C6S H6SB 109.3 . . ? C6S C7S H7SA 109.5 . . ? C6S C7S H7SB 109.5 . . ? C6S C7S H7SC 109.5 . . ? H7SA C7S H7SB 109.5 . . ? H7SA C7S H7SC 109.5 . . ? H7SB C7S H7SC 109.5 . . ? H12D C12S H12E 109.5 . . ? H12D C12S H12F 109.5 . . ? H12E C12S H12F 109.5 . . ? C11S C12S H12D 109.5 . . ? C11S C12S H12E 109.5 . . ? C11S C12S H12F 109.5 . . ? H8SA C8S H8SB 109.5 . . ? H8SA C8S H8SC 109.5 . . ? H8SB C8S H8SC 109.5 . . ? C9S C8S H8SA 109.5 . . ? C9S C8S H8SB 109.5 . . ? C9S C8S H8SC 109.5 . . ? C8S C9S H9SA 108.9 . . ? C8S C9S H9SB 108.9 . . ? C8S C9S C10S 113.3 . . ? H9SA C9S H9SB 107.7 . . ? C10S C9S H9SA 108.9 . . ? C10S C9S H9SB 108.9 . . ? C9S C10S H10D 108.8 . . ? C9S C10S H10E 108.8 . . ? C9S C10S C11S 113.7 . . ? H10D C10S H10E 107.7 . . ? C11S C10S H10D 108.8 . . ? C11S C10S H10E 108.8 . . ? C12S C11S C10S 113.3 . . ? C12S C11S H11A 108.9 . . ? C12S C11S H11B 108.9 . . ? C10S C11S H11A 108.9 . . ? C10S C11S H11B 108.9 . . ? H11A C11S H11B 107.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag P1 O1 C1 C2 8.9(3) . . . . ? P1 O1 C1 C6 -172.8(3) . . . . ? P1 O2 C22 C21 -9.2(4) . . . . ? P1 O2 C22 C23 173.5(3) . . . . ? P1 N1 C2 C1 -7.3(3) . . . . ? P1 N1 C2 C3 171.3(3) . . . . ? P1 N1 C15 C16 -179.2(3) . . . . ? P1 N1 C15 C20 1.7(4) . . . . ? P1 N2 C20 C15 -3.6(4) . . . . ? P1 N2 C20 C19 175.5(4) . . . . ? P1 N2 C21 C22 7.6(4) . . . . ? P1 N2 C21 C26 -174.7(4) . . . . ? P1 N3 C35 C36 -175.4(3) . . . . ? P1 N3 C39 C38 173.9(3) . . . . ? O1 P1 O2 C22 171.2(3) . . . . ? O1 P1 N1 C2 10.5(2) . . . . ? O1 P1 N1 C15 -162.7(3) . . . . ? O1 P1 N2 C20 85.8(5) . . . . ? O1 P1 N2 C21 -88.9(4) . . . . ? O1 P1 N3 C35 -144.2(3) . . . . ? O1 P1 N3 C39 40.7(3) . . . . ? O1 C1 C2 N1 -0.7(4) . . . . ? O1 C1 C2 C3 -179.5(3) . . . . ? O1 C1 C6 C5 -179.0(3) . . . . ? O1 C1 C6 C7 0.9(5) . . . . ? O2 P1 O1 C1 -171.4(2) . . . . ? O2 P1 N1 C2 86.6(5) . . . . ? O2 P1 N1 C15 -86.6(5) . . . . ? O2 P1 N2 C20 163.8(3) . . . . ? O2 P1 N2 C21 -10.9(3) . . . . ? O2 P1 N3 C35 129.0(3) . . . . ? O2 P1 N3 C39 -46.0(3) . . . . ? O2 C22 C23 C24 176.1(4) . . . . ? O2 C22 C23 C31 -2.1(6) . . . . ? N1 P1 O1 C1 -11.0(2) . . . . ? N1 P1 O2 C22 94.4(5) . . . . ? N1 P1 N2 C20 3.8(3) . . . . ? N1 P1 N2 C21 -170.9(3) . . . . ? N1 P1 N3 C35 -52.5(3) . . . . ? N1 P1 N3 C39 132.4(3) . . . . ? N1 C2 C3 C4 179.7(3) . . . . ? N1 C15 C16 C17 179.5(4) . . . . ? N1 C15 C20 N2 1.1(4) . . . . ? N1 C15 C20 C19 -178.1(4) . . . . ? N2 P1 O1 C1 -92.5(4) . . . . ? N2 P1 O2 C22 11.3(3) . . . . ? N2 P1 N1 C2 170.2(3) . . . . ? N2 P1 N1 C15 -3.1(3) . . . . ? N2 P1 N3 C35 37.2(3) . . . . ? N2 P1 N3 C39 -137.9(3) . . . . ? N2 C21 C22 O2 0.7(4) . . . . ? N2 C21 C22 C23 178.1(3) . . . . ? N2 C21 C26 C25 -176.6(4) . . . . ? N3 P1 O1 C1 91.4(2) . . . . ? N3 P1 O2 C22 -90.0(3) . . . . ? N3 P1 N1 C2 -88.9(3) . . . . ? N3 P1 N1 C15 97.8(3) . . . . ? N3 P1 N2 C20 -98.2(3) . . . . ? N3 P1 N2 C21 87.1(3) . . . . ? N3 C35 C36 C37 2.6(6) . . . . ? N4 C37 C38 C39 -177.3(3) . . . . ? C1 C2 C3 C4 -1.8(5) . . . . ? C1 C6 C7 C8 53.6(5) . . . . ? C1 C6 C7 C9 173.3(3) . . . . ? C1 C6 C7 C10 -67.3(4) . . . . ? C2 N1 C15 C16 8.9(6) . . . . ? C2 N1 C15 C20 -170.2(3) . . . . ? C2 C1 C6 C5 -0.9(5) . . . . ? C2 C1 C6 C7 179.0(3) . . . . ? C2 C3 C4 C5 0.4(5) . . . . ? C2 C3 C4 C11 175.3(3) . . . . ? C3 C4 C5 C6 0.8(5) . . . . ? C3 C4 C11 C12 45.5(4) . . . . ? C3 C4 C11 C13 -74.1(4) . . . . ? C3 C4 C11 C14 165.9(3) . . . . ? C4 C5 C6 C1 -0.6(5) . . . . ? C4 C5 C6 C7 179.5(3) . . . . ? C5 C4 C11 C12 -139.6(3) . . . . ? C5 C4 C11 C13 100.8(4) . . . . ? C5 C4 C11 C14 -19.2(4) . . . . ? C5 C6 C7 C8 -126.4(4) . . . . ? C5 C6 C7 C9 -6.7(5) . . . . ? C5 C6 C7 C10 112.6(4) . . . . ? C6 C1 C2 N1 -179.0(3) . . . . ? C6 C1 C2 C3 2.2(5) . . . . ? C11 C4 C5 C6 -174.1(3) . . . . ? C15 N1 C2 C1 164.7(3) . . . . ? C15 N1 C2 C3 -16.6(6) . . . . ? C15 C16 C17 C18 -1.3(6) . . . . ? C16 C15 C20 N2 -178.1(3) . . . . ? C16 C15 C20 C19 2.7(5) . . . . ? C16 C17 C18 C19 2.8(7) . . . . ? C17 C18 C19 C20 -1.5(7) . . . . ? C18 C19 C20 N2 179.8(4) . . . . ? C18 C19 C20 C15 -1.2(6) . . . . ? C20 N2 C21 C22 -166.3(4) . . . . ? C20 N2 C21 C26 11.5(7) . . . . ? C20 C15 C16 C17 -1.4(6) . . . . ? C21 N2 C20 C15 170.0(3) . . . . ? C21 N2 C20 C19 -10.9(7) . . . . ? C21 C22 C23 C24 -1.0(6) . . . . ? C21 C22 C23 C31 -179.1(4) . . . . ? C22 C21 C26 C25 0.9(6) . . . . ? C22 C23 C24 C25 1.0(6) . . . . ? C22 C23 C31 C32 58.2(5) . . . . ? C22 C23 C31 C33 -61.9(5) . . . . ? C22 C23 C31 C34 178.5(4) . . . . ? C23 C24 C25 C26 -0.1(7) . . . . ? C23 C24 C25 C27 -179.3(4) . . . . ? C24 C23 C31 C32 -119.8(4) . . . . ? C24 C23 C31 C33 120.2(5) . . . . ? C24 C23 C31 C34 0.5(6) . . . . ? C24 C25 C26 C21 -0.9(6) . . . . ? C24 C25 C27 C28 64.6(7) . . . . ? C24 C25 C27 C28A 4.0(11) . . . . ? C24 C25 C27 C29 -178.0(4) . . . . ? C24 C25 C27 C29A 109.1(12) . . . . ? C24 C25 C27 C30 -61.1(6) . . . . ? C24 C25 C27 C30A -109.7(10) . . . . ? C26 C21 C22 O2 -177.3(3) . . . . ? C26 C21 C22 C23 0.1(6) . . . . ? C26 C25 C27 C28 -114.5(6) . . . . ? C26 C25 C27 C28A -175.2(11) . . . . ? C26 C25 C27 C29 2.9(6) . . . . ? C26 C25 C27 C29A -70.1(12) . . . . ? C26 C25 C27 C30 119.8(6) . . . . ? C26 C25 C27 C30A 71.2(11) . . . . ? C27 C25 C26 C21 178.3(4) . . . . ? C31 C23 C24 C25 179.2(4) . . . . ? C35 N3 C39 C38 -1.2(5) . . . . ? C35 C36 C37 N4 176.0(4) . . . . ? C35 C36 C37 C38 -3.6(6) . . . . ? C36 C37 C38 C39 2.3(5) . . . . ? C37 C38 C39 N3 0.0(5) . . . . ? C39 N3 C35 C36 -0.1(6) . . . . ? C40 N4 C37 C36 0.5(6) . . . . ? C40 N4 C37 C38 -180.0(4) . . . . ? C41 N4 C37 C36 -177.2(4) . . . . ? C41 N4 C37 C38 2.3(6) . . . . ? P2 O3 C42 C43 9.8(4) . . . . ? P2 O3 C42 C47 -172.6(3) . . . . ? P2 O4 C67 C62 -7.3(4) . . . . ? P2 O4 C67 C66 174.5(3) . . . . ? P2 N5 C43 C42 -8.6(3) . . . . ? P2 N5 C43 C44 171.6(3) . . . . ? P2 N5 C56 C57 177.1(3) . . . . ? P2 N5 C56 C61 0.1(4) . . . . ? P2 N6 C61 C56 1.9(4) . . . . ? P2 N6 C61 C60 -175.3(3) . . . . ? P2 N6 C62 C63 -171.6(3) . . . . ? P2 N6 C62 C67 7.7(4) . . . . ? P2 N7 C76 C77 -173.2(3) . . . . ? P2 N7 C80 C79 175.5(3) . . . . ? O3 P2 O4 C67 170.7(2) . . . . ? O3 P2 N5 C43 12.1(2) . . . . ? O3 P2 N5 C56 -159.6(2) . . . . ? O3 P2 N6 C61 81.8(5) . . . . ? O3 P2 N6 C62 -85.5(5) . . . . ? O3 P2 N7 C76 36.2(3) . . . . ? O3 P2 N7 C80 -139.3(3) . . . . ? O3 C42 C43 N5 -0.5(4) . . . . ? O3 C42 C43 C44 179.3(3) . . . . ? O3 C42 C47 C46 -178.3(3) . . . . ? O3 C42 C47 C48 -0.4(5) . . . . ? O4 P2 O3 C42 -171.6(2) . . . . ? O4 P2 N5 C43 88.6(4) . . . . ? O4 P2 N5 C56 -83.1(4) . . . . ? O4 P2 N6 C61 157.2(2) . . . . ? O4 P2 N6 C62 -10.1(2) . . . . ? O4 P2 N7 C76 -50.1(3) . . . . ? O4 P2 N7 C80 134.4(3) . . . . ? N5 P2 O3 C42 -12.4(2) . . . . ? N5 P2 O4 C67 93.3(4) . . . . ? N5 P2 N6 C61 -1.5(2) . . . . ? N5 P2 N6 C62 -168.9(2) . . . . ? N5 P2 N7 C76 128.0(3) . . . . ? N5 P2 N7 C80 -47.5(3) . . . . ? N5 C43 C44 C45 177.8(3) . . . . ? N5 C56 C57 C58 -177.4(3) . . . . ? N5 C56 C61 N6 -1.2(4) . . . . ? N5 C56 C61 C60 176.2(3) . . . . ? N6 P2 O3 C42 -95.3(5) . . . . ? N6 P2 O4 C67 9.8(2) . . . . ? N6 P2 N5 C43 172.5(2) . . . . ? N6 P2 N5 C56 0.8(2) . . . . ? N6 P2 N7 C76 -141.9(3) . . . . ? N6 P2 N7 C80 42.6(3) . . . . ? N6 C62 C63 C64 -178.7(3) . . . . ? N6 C62 C67 O4 -0.5(4) . . . . ? N6 C62 C67 C66 177.8(3) . . . . ? N7 P2 O3 C42 89.9(2) . . . . ? N7 P2 O4 C67 -91.8(2) . . . . ? N7 P2 N5 C43 -86.3(2) . . . . ? N7 P2 N5 C56 102.0(2) . . . . ? N7 P2 N6 C61 -103.5(2) . . . . ? N7 P2 N6 C62 89.1(3) . . . . ? N7 C76 C77 C78 0.5(6) . . . . ? N8 C78 C79 C80 -173.5(4) . . . . ? C42 C43 C44 C45 -1.9(5) . . . . ? C42 C47 C48 C49 178.2(4) . . . . ? C42 C47 C48 C50 56.5(5) . . . . ? C42 C47 C48 C51 -63.6(5) . . . . ? C43 N5 C56 C57 7.1(6) . . . . ? C43 N5 C56 C61 -169.9(3) . . . . ? C43 C42 C47 C46 -1.0(5) . . . . ? C43 C42 C47 C48 176.9(3) . . . . ? C43 C44 C45 C46 1.5(5) . . . . ? C43 C44 C45 C52 -178.3(3) . . . . ? C44 C45 C46 C47 -0.9(6) . . . . ? C44 C45 C52 C53 0.3(5) . . . . ? C44 C45 C52 C54 -119.8(4) . . . . ? C44 C45 C52 C55 120.4(4) . . . . ? C45 C46 C47 C42 0.6(5) . . . . ? C45 C46 C47 C48 -177.3(3) . . . . ? C46 C45 C52 C53 -179.4(3) . . . . ? C46 C45 C52 C54 60.5(4) . . . . ? C46 C45 C52 C55 -59.3(4) . . . . ? C46 C47 C48 C49 -4.0(6) . . . . ? C46 C47 C48 C50 -125.7(5) . . . . ? C46 C47 C48 C51 114.2(4) . . . . ? C47 C42 C43 N5 -178.0(3) . . . . ? C47 C42 C43 C44 1.7(5) . . . . ? C52 C45 C46 C47 178.9(3) . . . . ? C56 N5 C43 C42 161.7(3) . . . . ? C56 N5 C43 C44 -18.0(6) . . . . ? C56 C57 C58 C59 1.3(6) . . . . ? C57 C56 C61 N6 -178.6(3) . . . . ? C57 C56 C61 C60 -1.1(5) . . . . ? C57 C58 C59 C60 -0.1(6) . . . . ? C58 C59 C60 C61 -1.7(5) . . . . ? C59 C60 C61 N6 179.2(3) . . . . ? C59 C60 C61 C56 2.3(5) . . . . ? C61 N6 C62 C63 23.2(6) . . . . ? C61 N6 C62 C67 -157.5(3) . . . . ? C61 C56 C57 C58 -0.7(5) . . . . ? C62 N6 C61 C56 166.8(3) . . . . ? C62 N6 C61 C60 -10.4(6) . . . . ? C62 C63 C64 C65 -0.5(5) . . . . ? C62 C63 C64 C72 -178.5(3) . . . . ? C63 C62 C67 O4 178.9(3) . . . . ? C63 C62 C67 C66 -2.8(5) . . . . ? C63 C64 C65 C66 -0.5(6) . . . . ? C63 C64 C72 C73 -176.1(4) . . . . ? C63 C64 C72 C73A -118.6(6) . . . . ? C63 C64 C72 C74 64.6(5) . . . . ? C63 C64 C72 C74A 135.9(7) . . . . ? C63 C64 C72 C75 -51.5(5) . . . . ? C63 C64 C72 C75A -2.9(10) . . . . ? C64 C65 C66 C67 -0.1(5) . . . . ? C64 C65 C66 C68 179.4(3) . . . . ? C65 C64 C72 C73 6.0(6) . . . . ? C65 C64 C72 C73A 63.4(6) . . . . ? C65 C64 C72 C74 -113.4(4) . . . . ? C65 C64 C72 C74A -42.1(8) . . . . ? C65 C64 C72 C75 130.5(5) . . . . ? C65 C64 C72 C75A 179.1(9) . . . . ? C65 C66 C67 O4 179.8(3) . . . . ? C65 C66 C67 C62 1.7(5) . . . . ? C65 C66 C68 C69 123.2(4) . . . . ? C65 C66 C68 C70 3.6(5) . . . . ? C65 C66 C68 C71 -115.7(4) . . . . ? C67 C62 C63 C64 2.1(5) . . . . ? C67 C66 C68 C69 -57.3(5) . . . . ? C67 C66 C68 C70 -176.9(4) . . . . ? C67 C66 C68 C71 63.8(5) . . . . ? C68 C66 C67 O4 0.3(5) . . . . ? C68 C66 C67 C62 -177.8(3) . . . . ? C72 C64 C65 C66 177.5(3) . . . . ? C76 N7 C80 C79 -0.1(5) . . . . ? C76 C77 C78 N8 175.7(4) . . . . ? C76 C77 C78 C79 -5.4(5) . . . . ? C77 C78 C79 C80 7.6(5) . . . . ? C78 C79 C80 N7 -5.0(6) . . . . ? C80 N7 C76 C77 2.4(6) . . . . ? C81 N8 C78 C77 -9.6(6) . . . . ? C81 N8 C78 C79 171.6(4) . . . . ? C82 N8 C78 C77 179.1(4) . . . . ? C82 N8 C78 C79 0.3(6) . . . . ? C3S C4S C5S C6S 70.1 . . . . ? C4S C5S C6S C7S 177.9 . . . . ? C8S C9S C10S C11S 178.5 . . . . ? C9S C10S C11S C12S 178.5 . . . . ? _shelx_res_file ; TITL mo_1504_cg_0m_4_a.res in P-1 mo_1504_cg_0m_4.res created by SHELXL-2018/3 at 15:06:08 on 12-Nov-2021 REM Old TITL mo_1504_CG_0m_4 in P-1 REM SHELXT solution in P-1 REM R1 0.252, Rweak 0.044, Alpha 0.104, Orientation as input REM Formula found by SHELXT: C78 N15 O4 F12 P Cl5S Sb2 CELL 0.71073 15.8289 17.2714 17.9082 109.156 89.999 96.475 ZERR 2 0.0011 0.0013 0.0013 0.002 0.002 0.002 LATT 1 SFAC C H Cl F N O P Sb UNIT 174 236.5 7.5 24 16 8 4 4 SADI C27 C29 C27 C29A SADI Sb2 F8 Sb2A F8A SADI 0.04 C3S C5S C5S C7S C4S C6S SADI 0.04 F8 F10 F8A F10A SADI 0.03 C3S C4S C4S C5S C5S C6S C6S C7S SADI Sb2 F10 Sb2A F10A SADI C27 C28 C27 C28A SADI Sb2 F12 Sb2A F12A SADI C27 C30 C27 C30A SADI Sb2 F7 Sb2A F7A SADI 0.04 F8 F12 F8A F12A SIMU C3S > C7S SADI Sb2 F9 Sb2A F9A SADI 0.04 F9 F11 F9A F11A SADI Sb2 F11 Sb2A F11A SADI 0.04 F11 F12 F11A F12A SADI 0.04 F10 F11 F10A F11A SADI 0.04 F8 F11 F8A F11A SADI 0.04 F9 F10 F9A F10A SADI 0.04 F9 F12 F9A F12A SADI 0.04 F10 F12 F10A F12A SADI 0.04 F7 F8 F7A F8A SADI 0.04 F7 F9 F7A F9A SADI 0.04 F7 F10 F7A F10A SADI 0.04 F7 F11 F7A F11A SADI 0.04 F7 F12 F7A F12A SADI 0.04 F8 F9 F8A F9A RIGU 0.0001 0.0002 Sb2A > F12A RIGU 0.001 0.002 Sb2 > F12 SADI C72 C73 C72 C73A SADI C72 C75 C72 C75A SADI C72 C74 C72 C74A SADI C2S Cl6S C2S Cl5S C2S Cl4S RIGU Cl4S Cl5S Cl6S C2S SADI 0.04 Cl6S Cl5S Cl5S Cl4S Cl4S Cl6S SIMU Cl4S Cl5S Cl6S C2S RIGU C3S > C7S SIMU C8S > C11S C12S SADI C12S C11S C11S C10S C10S C9S C9S C8S SADI 0.04 C12S C10S C10S C8S C11S C9S RIGU C8S > C11S C12S L.S. 4 0 0 PLAN 19 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 53 ACTA REM REM REM WGHT 0.084600 4.893400 EXTI 0.004864 BASF 0.43835 FVAR 0.32814 0.83014 0.77560 0.80288 0.68605 PART 1 SB1 8 -0.160686 0.619968 0.614657 21.00000 0.02924 0.03416 = 0.02964 0.01494 0.00305 0.00385 PART 2 SB1A 8 -0.151750 0.638722 0.629296 -21.00000 0.02519 0.06135 = 0.09796 0.06220 0.02112 0.00831 PART 0 F1 4 -0.254510 0.637922 0.677438 11.00000 0.06564 0.15935 = 0.09444 0.08653 0.05335 0.05921 F2 4 -0.086384 0.687811 0.699956 11.00000 0.10552 0.06418 = 0.04025 0.00211 -0.02087 0.01998 F3 4 -0.064987 0.603051 0.553320 11.00000 0.03142 0.04789 = 0.04197 0.02109 0.00407 0.00286 F4 4 -0.226372 0.554063 0.526987 11.00000 0.05313 0.07881 = 0.07246 0.03953 -0.01520 -0.03639 F5 4 -0.173260 0.715461 0.587087 11.00000 0.06319 0.05059 = 0.06109 0.03116 0.00457 0.02243 F6 4 -0.143581 0.530091 0.645908 11.00000 0.06814 0.06216 = 0.07801 0.05285 0.01661 0.01249 PART 1 SB2 8 -0.362637 0.349407 0.052751 31.00000 0.03146 0.07121 = 0.03014 0.01046 -0.00444 0.00135 F7 4 -0.462787 0.295327 0.074900 31.00000 0.04918 0.07893 = 0.05471 0.03618 0.00159 0.00536 F8 4 -0.301148 0.297546 0.104445 31.00000 0.08368 0.28553 = 0.09486 0.10309 -0.00026 0.08932 F9 4 -0.264717 0.406161 0.029990 31.00000 0.05861 0.15688 = 0.13004 0.02271 0.00967 -0.04327 F10 4 -0.430464 0.401156 -0.000254 31.00000 0.07354 0.06602 = 0.06139 0.03040 0.02894 0.03292 F11 4 -0.354765 0.267426 -0.042652 31.00000 0.09126 0.05742 = 0.04640 0.00756 0.01839 0.03190 F12 4 -0.377074 0.434562 0.147165 31.00000 0.10022 0.14219 = 0.04284 -0.03654 -0.00683 -0.02970 PART 2 SB2A 8 -0.343708 0.379067 0.047934 -31.00000 0.04305 0.03320 = 0.03060 0.00515 -0.00168 0.01106 F7A 4 -0.411569 0.314017 0.094338 -31.00000 0.09068 0.09543 = 0.07569 0.01715 -0.01358 0.02320 F8A 4 -0.244599 0.389656 0.105669 -31.00000 0.07987 0.11297 = 0.06925 0.01276 -0.00849 0.03195 F9A 4 -0.289628 0.449937 0.003320 -31.00000 0.08783 0.09206 = 0.07680 0.01212 -0.01583 0.01768 F10A 4 -0.443128 0.380567 -0.006634 -31.00000 0.08253 0.09234 = 0.07493 0.01434 -0.01487 0.02365 F11A 4 -0.311201 0.295025 -0.034029 -31.00000 0.09266 0.09278 = 0.07120 0.01804 -0.01462 0.03071 F12A 4 -0.371733 0.469003 0.132792 -31.00000 0.07624 0.09466 = 0.07897 0.01045 -0.01590 0.02324 PART 0 CL1S 3 -0.250449 0.853941 0.933466 11.00000 0.05389 0.06352 = 0.05436 0.02944 -0.01206 -0.02027 CL2S 3 -0.132689 0.993831 0.933646 11.00000 0.06576 0.04896 = 0.10302 0.03275 -0.01018 -0.01600 CL3S 3 -0.170461 0.855810 0.788936 11.00000 0.04525 0.09344 = 0.06053 0.03447 -0.00058 0.00323 C1S 1 -0.210081 0.914855 0.876809 11.00000 0.04094 0.05340 = 0.06905 0.03920 -0.00894 -0.00124 AFIX 13 H1S 2 -0.258071 0.941571 0.863354 11.00000 -1.20000 AFIX 6 PART -1 C2S 1 -0.319319 1.104901 0.128930 10.25000 0.06752 AFIX 13 H2S 2 -0.353404 1.147194 0.121132 10.25000 -1.20000 AFIX 5 CL4S 3 -0.248911 1.155191 0.212882 10.25000 0.05428 0.04984 = 0.05320 0.01903 0.00419 0.00141 CL5S 3 -0.262096 1.065652 0.041392 10.25000 0.10255 0.11550 = 0.06107 0.03629 0.02458 0.04409 CL6S 3 -0.392110 1.025861 0.145128 10.25000 0.12902 0.06444 = 0.05702 0.03171 -0.02886 -0.02980 AFIX 0 PART 0 P1 7 0.173592 0.767991 0.259758 11.00000 0.02037 0.02364 = 0.02611 0.00764 -0.00056 0.00443 O1 6 0.137145 0.764997 0.344762 11.00000 0.01688 0.02619 = 0.02610 0.00814 -0.00162 0.00020 O2 6 0.078518 0.723914 0.222738 11.00000 0.02301 0.03172 = 0.03030 0.00603 -0.00644 0.00420 N1 5 0.253448 0.843464 0.309505 11.00000 0.01987 0.02522 = 0.02947 0.01115 0.00142 0.00209 N2 5 0.191134 0.800517 0.179968 11.00000 0.03425 0.03043 = 0.02551 0.01224 -0.00241 0.00627 N3 5 0.226188 0.677677 0.232375 11.00000 0.02036 0.02501 = 0.02819 0.00920 0.00192 0.00258 N4 5 0.337530 0.461302 0.145188 11.00000 0.03998 0.02737 = 0.03091 0.00933 0.00466 0.00931 C1 1 0.190864 0.807902 0.410212 11.00000 0.01858 0.02186 = 0.02793 0.00908 -0.00129 0.00216 C2 1 0.259651 0.855073 0.390701 11.00000 0.02117 0.02092 = 0.02738 0.00956 0.00347 0.00600 C3 1 0.320622 0.901789 0.448305 11.00000 0.01841 0.02116 = 0.03130 0.01183 0.00233 0.00093 AFIX 43 H3 2 0.368351 0.932727 0.435208 11.00000 -1.20000 AFIX 0 C4 1 0.310369 0.902393 0.526036 11.00000 0.01810 0.02107 = 0.02958 0.00939 0.00122 -0.00007 C5 1 0.239915 0.855954 0.543200 11.00000 0.01709 0.02279 = 0.03030 0.01214 0.00222 0.00158 AFIX 43 H5 2 0.233478 0.857628 0.596430 11.00000 -1.20000 AFIX 0 C6 1 0.177629 0.806593 0.485843 11.00000 0.01525 0.02399 = 0.02935 0.01021 0.00167 0.00194 C7 1 0.101479 0.755782 0.506394 11.00000 0.01943 0.02998 = 0.03065 0.01409 0.00032 -0.00264 C8 1 0.095726 0.665016 0.453206 11.00000 0.02570 0.02695 = 0.05140 0.01459 0.00906 -0.00323 AFIX 137 H8A 2 0.151326 0.645161 0.453254 11.00000 -1.50000 H8B 2 0.078811 0.660341 0.399113 11.00000 -1.50000 H8C 2 0.053373 0.631655 0.473327 11.00000 -1.50000 AFIX 0 C9 1 0.108318 0.757878 0.592205 11.00000 0.03191 0.05133 = 0.03552 0.02505 -0.00581 -0.01266 AFIX 137 H9A 2 0.106481 0.814484 0.627799 11.00000 -1.50000 H9B 2 0.162137 0.738829 0.601457 11.00000 -1.50000 H9C 2 0.060719 0.721664 0.602368 11.00000 -1.50000 AFIX 0 C10 1 0.019721 0.792284 0.495408 11.00000 0.01839 0.04038 = 0.03822 0.01488 0.00511 0.00140 AFIX 137 H10A 2 -0.029166 0.762322 0.511695 11.00000 -1.50000 H10B 2 0.011525 0.787001 0.439632 11.00000 -1.50000 H10C 2 0.024829 0.850732 0.527913 11.00000 -1.50000 AFIX 0 C11 1 0.380426 0.948291 0.589903 11.00000 0.02166 0.01912 = 0.03148 0.00713 -0.00331 -0.00048 C12 1 0.410291 1.033834 0.583877 11.00000 0.02510 0.02097 = 0.04562 0.00857 -0.00067 0.00250 AFIX 137 H12A 2 0.361497 1.065159 0.588668 11.00000 -1.50000 H12B 2 0.435795 1.027278 0.532622 11.00000 -1.50000 H12C 2 0.452614 1.063575 0.626502 11.00000 -1.50000 AFIX 0 C13 1 0.454518 0.895602 0.574856 11.00000 0.02268 0.02466 = 0.03976 0.00825 -0.00673 0.00113 AFIX 137 H13A 2 0.475557 0.889271 0.521960 11.00000 -1.50000 H13B 2 0.434794 0.841109 0.578411 11.00000 -1.50000 H13C 2 0.500509 0.922786 0.614590 11.00000 -1.50000 AFIX 0 C14 1 0.350355 0.960726 0.673139 11.00000 0.03163 0.03302 = 0.03184 0.00640 -0.00406 -0.00123 AFIX 137 H14A 2 0.334989 0.906868 0.679796 11.00000 -1.50000 H14B 2 0.300566 0.991108 0.681704 11.00000 -1.50000 H14C 2 0.396108 0.992226 0.711616 11.00000 -1.50000 AFIX 0 C15 1 0.294633 0.888705 0.265496 11.00000 0.02512 0.02638 = 0.03271 0.01527 0.00465 0.00527 C16 1 0.361639 0.952414 0.288832 11.00000 0.02851 0.02898 = 0.03892 0.01667 0.00506 0.00252 AFIX 43 H16 2 0.385293 0.970833 0.341343 11.00000 -1.20000 AFIX 0 C17 1 0.393188 0.988440 0.234267 11.00000 0.03985 0.03104 = 0.04602 0.02127 0.00361 0.00000 AFIX 43 H17 2 0.438034 1.032646 0.249694 11.00000 -1.20000 AFIX 0 C18 1 0.359670 0.960320 0.157406 11.00000 0.05330 0.03901 = 0.04253 0.02717 0.01153 0.00840 AFIX 43 H18 2 0.383651 0.983951 0.120048 11.00000 -1.20000 AFIX 0 C19 1 0.291139 0.897755 0.133604 11.00000 0.05225 0.03624 = 0.03523 0.01987 0.00277 0.01121 AFIX 43 H19 2 0.267700 0.879800 0.081036 11.00000 -1.20000 AFIX 0 C20 1 0.258691 0.863083 0.187454 11.00000 0.03063 0.02197 = 0.03688 0.01211 0.00658 0.00765 C21 1 0.128537 0.763712 0.118104 11.00000 0.03659 0.03499 = 0.02813 0.00360 -0.00426 0.01398 C22 1 0.064392 0.719249 0.144451 11.00000 0.03365 0.03364 = 0.02752 0.00154 -0.00727 0.01351 C23 1 -0.008275 0.677339 0.099100 11.00000 0.03272 0.03979 = 0.03642 -0.00242 -0.01156 0.01182 C24 1 -0.010855 0.685687 0.024074 11.00000 0.04937 0.04757 = 0.03570 -0.00445 -0.01700 0.02425 AFIX 43 H24 2 -0.059480 0.659154 -0.009434 11.00000 -1.20000 AFIX 0 C25 1 0.051295 0.729228 -0.005382 11.00000 0.06402 0.04463 = 0.02772 0.00229 -0.01291 0.02598 C26 1 0.123860 0.769237 0.042803 11.00000 0.05807 0.03604 = 0.02901 0.00685 -0.00522 0.02141 AFIX 43 H26 2 0.168361 0.799159 0.024346 11.00000 -1.20000 AFIX 0 C27 1 0.039862 0.734265 -0.088742 11.00000 0.07923 0.05818 = 0.02703 0.00285 -0.01501 0.03696 PART 1 C28 1 -0.035314 0.780623 -0.092776 41.00000 0.09172 0.08496 = 0.03666 0.01018 -0.00954 0.05392 AFIX 33 H28A 2 -0.027642 0.834974 -0.051555 41.00000 -1.50000 H28B 2 -0.038782 0.787544 -0.144816 41.00000 -1.50000 H28C 2 -0.087939 0.749208 -0.084557 41.00000 -1.50000 AFIX 0 PART 2 C28A 1 -0.056740 0.685922 -0.119765 -41.00000 0.09422 0.06484 = 0.03108 0.03148 0.01562 0.02827 AFIX 33 H28D 2 -0.099165 0.716413 -0.086278 -41.00000 -1.50000 H28E 2 -0.067256 0.682774 -0.174673 -41.00000 -1.50000 H28F 2 -0.060871 0.630020 -0.116673 -41.00000 -1.50000 AFIX 0 PART 1 C29 1 0.120762 0.784964 -0.112432 41.00000 0.08300 0.04410 = 0.02786 0.00856 -0.00758 0.01704 AFIX 33 H29A 2 0.129525 0.841154 -0.074431 41.00000 -1.50000 H29B 2 0.171438 0.757399 -0.111715 41.00000 -1.50000 H29C 2 0.110706 0.787286 -0.165610 41.00000 -1.50000 AFIX 0 PART 2 C29A 1 0.023937 0.824529 -0.077079 -41.00000 0.06441 0.05060 = 0.02628 0.00756 -0.01141 0.00828 AFIX 33 H29D 2 -0.019807 0.840635 -0.038084 -41.00000 -1.50000 H29E 2 0.076858 0.861434 -0.058208 -41.00000 -1.50000 H29F 2 0.004711 0.828470 -0.127585 -41.00000 -1.50000 AFIX 0 PART 1 C30 1 0.032645 0.650248 -0.150237 41.00000 0.07647 0.05597 = 0.03179 0.00301 -0.00528 0.02526 AFIX 33 H30A 2 0.082367 0.622996 -0.145214 41.00000 -1.50000 H30B 2 -0.019154 0.617232 -0.142727 41.00000 -1.50000 H30C 2 0.030003 0.655568 -0.202987 41.00000 -1.50000 AFIX 0 PART 2 C30A 1 0.097447 0.687273 -0.139301 -41.00000 0.03526 0.04639 = 0.03697 0.02316 -0.01161 -0.00105 AFIX 33 H30D 2 0.090236 0.690420 -0.192540 -41.00000 -1.50000 H30E 2 0.155840 0.709189 -0.119017 -41.00000 -1.50000 H30F 2 0.086232 0.629598 -0.141436 -41.00000 -1.50000 AFIX 0 PART 0 C31 1 -0.079193 0.629475 0.129253 11.00000 0.02958 0.04201 = 0.04959 -0.00280 -0.01363 0.00656 C32 1 -0.115732 0.686208 0.203817 11.00000 0.03311 0.03852 = 0.04827 0.00850 -0.00500 0.00962 AFIX 137 H32A 2 -0.155899 0.653205 0.226313 11.00000 -1.50000 H32B 2 -0.145309 0.726894 0.190125 11.00000 -1.50000 H32C 2 -0.069363 0.714817 0.242712 11.00000 -1.50000 AFIX 0 C33 1 -0.043801 0.558826 0.149141 11.00000 0.03513 0.03445 = 0.10098 0.00916 -0.00670 0.00455 AFIX 137 H33A 2 0.003653 0.581577 0.188174 11.00000 -1.50000 H33B 2 -0.023744 0.520202 0.100956 11.00000 -1.50000 H33C 2 -0.088776 0.529716 0.170957 11.00000 -1.50000 AFIX 0 C34 1 -0.153210 0.590915 0.067779 11.00000 0.04162 0.07840 = 0.06616 -0.00996 -0.02133 0.00415 AFIX 137 H34A 2 -0.198728 0.563978 0.091027 11.00000 -1.50000 H34B 2 -0.132881 0.549985 0.021339 11.00000 -1.50000 H34C 2 -0.175128 0.634242 0.051848 11.00000 -1.50000 AFIX 0 C35 1 0.299889 0.675778 0.193334 11.00000 0.02906 0.02471 = 0.03955 0.01253 0.01243 0.00485 AFIX 43 H35 2 0.324657 0.724655 0.184619 11.00000 -1.20000 AFIX 0 C36 1 0.339339 0.606870 0.166396 11.00000 0.03036 0.03035 = 0.04015 0.01510 0.01625 0.01083 AFIX 43 H36 2 0.392049 0.609004 0.141353 11.00000 -1.20000 AFIX 0 C37 1 0.303118 0.531498 0.175016 11.00000 0.02883 0.02471 = 0.02551 0.00792 0.00164 0.00711 C38 1 0.225972 0.535121 0.217790 11.00000 0.02775 0.02386 = 0.03096 0.00893 0.00162 0.00155 AFIX 43 H38 2 0.199581 0.487243 0.227340 11.00000 -1.20000 AFIX 0 C39 1 0.190943 0.606732 0.244450 11.00000 0.02129 0.02689 = 0.03114 0.01062 0.00274 0.00143 AFIX 43 H39 2 0.139979 0.607869 0.272609 11.00000 -1.20000 AFIX 0 C40 1 0.416222 0.459356 0.101902 11.00000 0.05424 0.03807 = 0.04905 0.01356 0.01701 0.02184 AFIX 137 H40A 2 0.462063 0.496330 0.136928 11.00000 -1.50000 H40B 2 0.407609 0.477493 0.056323 11.00000 -1.50000 H40C 2 0.431639 0.402942 0.083495 11.00000 -1.50000 AFIX 0 C41 1 0.296858 0.383574 0.151880 11.00000 0.05241 0.02740 = 0.04502 0.01416 0.00834 0.01193 AFIX 137 H41A 2 0.240130 0.370412 0.125800 11.00000 -1.50000 H41B 2 0.291731 0.389046 0.207869 11.00000 -1.50000 H41C 2 0.331478 0.339213 0.126451 11.00000 -1.50000 AFIX 0 P2 7 -0.318900 0.770264 0.399426 11.00000 0.01792 0.01789 = 0.02938 0.00541 -0.00714 0.00173 O3 6 -0.416216 0.728066 0.403640 11.00000 0.01868 0.02299 = 0.03543 0.00517 -0.00859 -0.00012 O4 6 -0.349656 0.768634 0.311274 11.00000 0.02000 0.02365 = 0.03066 0.00616 -0.00842 0.00227 N5 5 -0.308187 0.802453 0.500448 11.00000 0.01807 0.01895 = 0.02769 0.00543 -0.00619 -0.00186 N6 5 -0.235606 0.843469 0.401254 11.00000 0.02183 0.01876 = 0.02519 0.00536 -0.00839 -0.00022 N7 5 -0.268313 0.679445 0.371501 11.00000 0.01788 0.01810 = 0.02986 0.00438 -0.00779 0.00217 N8 5 -0.162444 0.461746 0.330927 11.00000 0.02822 0.02163 = 0.03047 0.00470 -0.00515 0.00783 C42 1 -0.435783 0.722492 0.476824 11.00000 0.01927 0.01899 = 0.03557 0.00835 -0.00546 0.00217 C43 1 -0.374106 0.765698 0.535635 11.00000 0.01684 0.01815 = 0.03685 0.00874 -0.00421 0.00298 C44 1 -0.383710 0.767610 0.612837 11.00000 0.01996 0.02094 = 0.03929 0.01195 -0.00298 0.00144 AFIX 43 H44 2 -0.340741 0.795768 0.652508 11.00000 -1.20000 AFIX 0 C45 1 -0.457964 0.727225 0.631082 11.00000 0.02313 0.02050 = 0.04691 0.01457 0.00037 0.00324 C46 1 -0.519308 0.684509 0.570056 11.00000 0.02087 0.02381 = 0.05404 0.01834 -0.00511 -0.00114 AFIX 43 H46 2 -0.569250 0.656601 0.583293 11.00000 -1.20000 AFIX 0 C47 1 -0.511028 0.680815 0.491630 11.00000 0.01812 0.02201 = 0.04981 0.01368 -0.00788 0.00116 C48 1 -0.579841 0.637334 0.426548 11.00000 0.02251 0.02558 = 0.05308 0.00928 -0.01018 -0.00190 C49 1 -0.654334 0.594316 0.459143 11.00000 0.04514 0.09265 = 0.09896 0.06509 -0.03874 -0.04560 AFIX 137 H49A 2 -0.675885 0.634498 0.505404 11.00000 -1.50000 H49B 2 -0.634580 0.549734 0.474543 11.00000 -1.50000 H49C 2 -0.699957 0.571331 0.418229 11.00000 -1.50000 AFIX 0 C50 1 -0.543439 0.573371 0.356342 11.00000 0.04629 0.03943 = 0.10910 -0.02969 -0.04362 0.01779 AFIX 137 H50A 2 -0.521515 0.531423 0.374400 11.00000 -1.50000 H50B 2 -0.497167 0.600972 0.334495 11.00000 -1.50000 H50C 2 -0.588437 0.546960 0.315392 11.00000 -1.50000 AFIX 0 C51 1 -0.615598 0.699907 0.396748 11.00000 0.02592 0.03447 = 0.04378 0.00670 -0.01028 0.00492 AFIX 137 H51A 2 -0.642925 0.738711 0.439975 11.00000 -1.50000 H51B 2 -0.657633 0.671351 0.353532 11.00000 -1.50000 H51C 2 -0.569395 0.730186 0.377435 11.00000 -1.50000 AFIX 0 C52 1 -0.476235 0.727435 0.714928 11.00000 0.02927 0.02903 = 0.04339 0.01995 0.00056 0.00046 C53 1 -0.405195 0.776433 0.774645 11.00000 0.03254 0.03519 = 0.04008 0.01774 0.00112 0.00203 AFIX 137 H53A 2 -0.418177 0.771888 0.826660 11.00000 -1.50000 H53B 2 -0.400309 0.834560 0.777998 11.00000 -1.50000 H53C 2 -0.351350 0.754405 0.757735 11.00000 -1.50000 AFIX 0 C54 1 -0.486867 0.638255 0.716858 11.00000 0.04327 0.03238 = 0.06405 0.02652 -0.00099 -0.00084 AFIX 137 H54A 2 -0.496943 0.638994 0.771068 11.00000 -1.50000 H54B 2 -0.435047 0.612744 0.698663 11.00000 -1.50000 H54C 2 -0.535366 0.606357 0.682067 11.00000 -1.50000 AFIX 0 C55 1 -0.558610 0.766164 0.740718 11.00000 0.02966 0.04602 = 0.05068 0.02480 0.00545 0.00463 AFIX 137 H55A 2 -0.551329 0.823474 0.741323 11.00000 -1.50000 H55B 2 -0.571658 0.764932 0.793840 11.00000 -1.50000 H55C 2 -0.605450 0.734818 0.703462 11.00000 -1.50000 AFIX 0 C56 1 -0.244277 0.867572 0.535645 11.00000 0.01664 0.01802 = 0.03128 0.00542 -0.00446 0.00056 C57 1 -0.222920 0.908490 0.614762 11.00000 0.02806 0.02383 = 0.02835 0.00757 -0.00205 -0.00113 AFIX 43 H57 2 -0.251918 0.892012 0.654533 11.00000 -1.20000 AFIX 0 C58 1 -0.158210 0.974248 0.635206 11.00000 0.02731 0.02498 = 0.02638 0.00376 -0.00726 -0.00253 AFIX 43 H58 2 -0.142172 1.002119 0.689351 11.00000 -1.20000 AFIX 0 C59 1 -0.116789 0.999568 0.577163 11.00000 0.02283 0.02305 = 0.02776 0.00590 -0.00888 -0.00469 AFIX 43 H59 2 -0.072868 1.044646 0.592461 11.00000 -1.20000 AFIX 0 C60 1 -0.138285 0.960272 0.497040 11.00000 0.02007 0.02141 = 0.02793 0.00911 -0.00374 0.00008 AFIX 43 H60 2 -0.110888 0.978631 0.457632 11.00000 -1.20000 AFIX 0 C61 1 -0.201943 0.892553 0.476806 11.00000 0.01871 0.02037 = 0.02344 0.00555 -0.00474 0.00405 C62 1 -0.224238 0.855753 0.327738 11.00000 0.02467 0.02087 = 0.02644 0.00387 -0.00444 0.00442 C63 1 -0.159451 0.901400 0.303036 11.00000 0.02871 0.02236 = 0.02475 0.00453 -0.00369 0.00075 AFIX 43 H63 2 -0.112175 0.930099 0.337518 11.00000 -1.20000 AFIX 0 C64 1 -0.165307 0.904270 0.225635 11.00000 0.03440 0.02307 = 0.02447 0.00201 -0.00229 0.00466 C65 1 -0.235400 0.860783 0.176734 11.00000 0.03932 0.02892 = 0.02599 0.00548 -0.00539 0.00816 AFIX 43 H65 2 -0.238840 0.863590 0.124740 11.00000 -1.20000 AFIX 0 C66 1 -0.301094 0.813138 0.200014 11.00000 0.03060 0.02484 = 0.02624 0.00171 -0.00842 0.00744 C67 1 -0.292194 0.811506 0.276518 11.00000 0.02509 0.01842 = 0.02909 0.00484 -0.00636 0.00410 C68 1 -0.378734 0.765932 0.145867 11.00000 0.03203 0.03220 = 0.03041 0.00542 -0.01218 0.00657 C69 1 -0.386697 0.673496 0.136012 11.00000 0.03778 0.03342 = 0.03586 0.00264 -0.01333 -0.00079 AFIX 137 H69A 2 -0.396852 0.666231 0.187421 11.00000 -1.50000 H69B 2 -0.333943 0.651254 0.115400 11.00000 -1.50000 H69C 2 -0.434371 0.644104 0.098937 11.00000 -1.50000 AFIX 0 C70 1 -0.370784 0.773985 0.063267 11.00000 0.05065 0.05180 = 0.02661 0.00832 -0.01555 -0.00325 AFIX 137 H70A 2 -0.319795 0.750587 0.039136 11.00000 -1.50000 H70B 2 -0.366305 0.832409 0.067749 11.00000 -1.50000 H70C 2 -0.421172 0.744102 0.030160 11.00000 -1.50000 AFIX 0 C71 1 -0.459807 0.801736 0.181189 11.00000 0.03323 0.04766 = 0.03713 0.00554 -0.01183 0.01192 AFIX 137 H71A 2 -0.468610 0.793328 0.232284 11.00000 -1.50000 H71B 2 -0.508679 0.773812 0.145080 11.00000 -1.50000 H71C 2 -0.453943 0.860950 0.188776 11.00000 -1.50000 AFIX 0 C72 1 -0.092914 0.952844 0.197238 11.00000 0.04930 0.02801 = 0.02910 0.00600 0.00380 0.00096 PART 1 C73 1 -0.106024 0.957973 0.116281 51.00000 0.03573 0.04935 = 0.03765 0.02059 0.00221 0.00027 AFIX 137 H73A 2 -0.159134 0.981323 0.113670 51.00000 -1.50000 H73B 2 -0.109244 0.902568 0.076998 51.00000 -1.50000 H73C 2 -0.058275 0.993387 0.105181 51.00000 -1.50000 AFIX 0 PART 2 C73A 1 -0.143143 1.024368 0.178317 -51.00000 0.05010 0.03671 = 0.03086 0.01869 0.00033 -0.00154 AFIX 137 H73D 2 -0.166774 1.058389 0.227074 -51.00000 -1.50000 H73E 2 -0.189325 0.997467 0.138713 -51.00000 -1.50000 H73F 2 -0.102912 1.059368 0.158023 -51.00000 -1.50000 AFIX 0 PART 1 C74 1 -0.008021 0.910142 0.194542 51.00000 0.02335 0.04361 = 0.04426 0.01297 0.00420 0.00303 AFIX 137 H74A 2 -0.013774 0.857029 0.151539 51.00000 -1.50000 H74B 2 0.001306 0.901119 0.245006 51.00000 -1.50000 H74C 2 0.040483 0.946082 0.185429 51.00000 -1.50000 AFIX 0 PART 2 C74A 1 -0.074461 0.900161 0.114839 -51.00000 0.03195 0.05203 = 0.02974 0.01049 0.00266 -0.00304 AFIX 137 H74D 2 -0.125371 0.889928 0.080249 -51.00000 -1.50000 H74E 2 -0.058326 0.847447 0.116085 -51.00000 -1.50000 H74F 2 -0.027680 0.928836 0.094581 -51.00000 -1.50000 AFIX 0 PART 1 C75 1 -0.071851 1.040565 0.255294 51.00000 0.05362 0.02434 = 0.04299 0.00944 0.00495 0.00340 AFIX 137 H75A 2 -0.056350 1.038193 0.307412 51.00000 -1.50000 H75B 2 -0.121641 1.070491 0.259462 51.00000 -1.50000 H75C 2 -0.024067 1.069213 0.236201 51.00000 -1.50000 AFIX 0 PART 2 C75A 1 -0.029693 0.992786 0.254769 -51.00000 0.03567 0.05506 = 0.05039 0.01694 0.00089 -0.02172 AFIX 137 H75D 2 -0.009589 0.953127 0.277148 -51.00000 -1.50000 H75E 2 -0.052540 1.036770 0.296759 -51.00000 -1.50000 H75F 2 0.017802 1.016734 0.231122 -51.00000 -1.50000 AFIX 0 PART 0 C76 1 -0.307722 0.606252 0.321154 11.00000 0.02271 0.02161 = 0.03554 0.00351 -0.01144 -0.00047 AFIX 43 H76 2 -0.360915 0.606071 0.296493 11.00000 -1.20000 AFIX 0 C77 1 -0.274222 0.534453 0.305112 11.00000 0.02352 0.02189 = 0.03258 0.00182 -0.00989 0.00077 AFIX 43 H77 2 -0.303690 0.485253 0.269409 11.00000 -1.20000 AFIX 0 C78 1 -0.194752 0.531781 0.341387 11.00000 0.02423 0.02149 = 0.02462 0.00607 -0.00121 0.00532 C79 1 -0.152036 0.609422 0.388232 11.00000 0.02076 0.02421 = 0.03253 0.00660 -0.00498 0.00174 AFIX 43 H79 2 -0.095914 0.612585 0.408706 11.00000 -1.20000 AFIX 0 C80 1 -0.190443 0.679150 0.404095 11.00000 0.02013 0.02165 = 0.03327 0.00679 -0.00875 0.00029 AFIX 43 H80 2 -0.162186 0.729461 0.439064 11.00000 -1.20000 AFIX 0 C81 1 -0.213451 0.382200 0.291336 11.00000 0.04252 0.02100 = 0.05487 0.00349 -0.01209 0.00372 AFIX 137 H81A 2 -0.225540 0.376752 0.236054 11.00000 -1.50000 H81B 2 -0.267081 0.379461 0.318213 11.00000 -1.50000 H81C 2 -0.181802 0.337255 0.293298 11.00000 -1.50000 AFIX 0 C82 1 -0.080071 0.460292 0.367747 11.00000 0.03666 0.03001 = 0.03993 0.00526 -0.00939 0.01488 AFIX 137 H82A 2 -0.083187 0.482035 0.425438 11.00000 -1.50000 H82B 2 -0.035840 0.494480 0.350515 11.00000 -1.50000 H82C 2 -0.066179 0.403390 0.351876 11.00000 -1.50000 AFIX 6 PART -2 C3S 1 -0.335507 1.044006 0.060731 10.50000 0.09780 AFIX 33 H3SA 2 -0.292559 1.062564 0.104300 10.50000 -1.50000 H3SB 2 -0.318370 0.996169 0.018977 10.50000 -1.50000 H3SC 2 -0.340633 1.088802 0.039349 10.50000 -1.50000 AFIX 5 C4S 1 -0.419967 1.020157 0.090801 10.50000 0.10865 AFIX 23 H4SA 2 -0.435201 1.068630 0.134118 10.50000 -1.20000 H4SB 2 -0.413005 0.976274 0.113806 10.50000 -1.20000 AFIX 5 C5S 1 -0.493838 0.989800 0.030172 10.50000 0.22480 AFIX 23 H5SA 2 -0.546719 0.988721 0.059519 10.50000 -1.20000 H5SB 2 -0.496464 1.031805 0.003905 10.50000 -1.20000 AFIX 5 C6S 1 -0.495740 0.909921 -0.031749 10.50000 0.06885 AFIX 23 H6SA 2 -0.492755 0.866504 -0.007284 10.50000 -1.20000 H6SB 2 -0.445409 0.910331 -0.064495 10.50000 -1.20000 AFIX 5 C7S 1 -0.579681 0.888954 -0.086478 10.50000 0.73324 AFIX 33 H7SA 2 -0.579095 0.834986 -0.127451 10.50000 -1.50000 H7SB 2 -0.629559 0.887566 -0.054317 10.50000 -1.50000 H7SC 2 -0.582252 0.931356 -0.111481 10.50000 -1.50000 AFIX 6 PART -3 C12S 1 -0.553954 0.917322 -0.040963 10.25000 0.21360 AFIX 33 H12D 2 -0.575091 0.858965 -0.066929 10.25000 -1.50000 H12E 2 -0.596146 0.944221 -0.004430 10.25000 -1.50000 H12F 2 -0.544110 0.944375 -0.081009 10.25000 -1.50000 AFIX 5 C8S 1 -0.313057 1.108751 0.135123 10.25000 0.33018 AFIX 33 H8SA 2 -0.260719 1.109466 0.164697 10.25000 -1.50000 H8SB 2 -0.299860 1.135401 0.095217 10.25000 -1.50000 H8SC 2 -0.353692 1.138630 0.171604 10.25000 -1.50000 AFIX 5 C9S 1 -0.351611 1.020121 0.094638 10.25000 0.09450 AFIX 23 H9SA 2 -0.363409 0.993304 0.135256 10.25000 -1.20000 H9SB 2 -0.309618 0.990077 0.058927 10.25000 -1.20000 AFIX 5 C10S 1 -0.433336 1.012691 0.047120 10.25000 0.10883 AFIX 23 H10D 2 -0.421813 1.040888 0.007516 10.25000 -1.20000 H10E 2 -0.475755 1.041556 0.083151 10.25000 -1.20000 AFIX 5 C11S 1 -0.471150 0.924142 0.004676 10.25000 0.01605 AFIX 23 H11A 2 -0.429389 0.895631 -0.032456 10.25000 -1.20000 H11B 2 -0.481387 0.895477 0.044068 10.25000 -1.20000 AFIX 0 HKLF 5 REM mo_1504_cg_0m_4_a.res in P-1 REM wR2 = 0.155364, GooF = S = 1.05343, Restrained GooF = 1.05937 for all data REM R1 = 0.055495 for 35529 Fo > 4sig(Fo) and 0.064589 for all 41268 data REM 1234 parameters refined using 191 restraints END WGHT 0.0846 4.8935 REM Highest difference peak 2.488, deepest hole -1.059, 1-sigma level 0.123 Q1 1 -0.6588 0.6213 0.3356 11.00000 0.05 2.49 Q2 1 -0.1367 0.6553 0.0200 11.00000 0.05 1.68 Q3 1 -0.4640 0.9741 0.0175 11.00000 0.05 1.60 Q4 1 -0.1609 0.6203 0.2413 11.00000 0.05 1.43 Q5 1 -0.6582 0.6235 0.5801 11.00000 0.05 1.14 Q6 1 -0.5281 0.9021 -0.0424 11.00000 0.05 0.99 Q7 1 -0.3381 1.0822 0.0794 11.00000 0.05 0.96 Q8 1 -0.3215 0.3608 0.0654 11.00000 0.05 0.89 Q9 1 0.1831 0.7761 0.6425 11.00000 0.05 0.84 Q10 1 -0.3205 0.7760 0.7852 11.00000 0.05 0.76 Q11 1 -0.3760 0.3786 0.0618 11.00000 0.05 0.67 Q12 1 -0.3058 0.2551 0.0682 11.00000 0.05 0.64 Q13 1 -0.3331 0.3973 0.1574 11.00000 0.05 0.64 Q14 1 0.3626 0.9982 0.2593 11.00000 0.05 0.61 Q15 1 -0.3205 0.3982 0.0223 11.00000 0.05 0.61 Q16 1 -0.3197 1.1622 0.0735 11.00000 0.05 0.61 Q17 1 0.3604 0.9990 0.2249 11.00000 0.05 0.57 Q18 1 -0.3365 0.4639 0.0239 11.00000 0.05 0.55 Q19 1 -0.2726 0.3411 0.1016 11.00000 0.05 0.55 ; _shelx_res_checksum 96244 _shelx_hkl_file ; 3 0 0 185.075 4.04746 -2 -3 0 0 185.075 4.04746 1 -3 0 0 183.646 4.60543 -2 3 0 0 183.646 4.60543 1 5 0 0 124.412 3.27680 -2 -5 0 0 124.412 3.27680 1 -5 0 0 114.457 2.88539 -2 5 0 0 114.457 2.88539 1 6 0 0 1599.62 43.1992 -2 -6 0 0 1599.62 43.1992 1 -6 0 0 1526.06 32.0055 -2 6 0 0 1526.06 32.0055 1 7 0 0 12.3478 0.56408 -2 -7 0 0 12.3478 0.56408 1 8 0 0 118.805 5.24797 -2 -8 0 0 118.805 5.24797 1 -8 0 0 105.286 3.46518 -2 8 0 0 105.286 3.46518 1 9 0 0 343.678 12.4087 -2 -9 0 0 343.678 12.4087 1 -9 0 0 339.482 9.48179 -2 9 0 0 339.482 9.48179 1 10 0 0 1286.61 60.1176 -2 -10 0 0 1286.61 60.1176 1 -10 0 0 1299.24 33.6372 -2 10 0 0 1299.24 33.6372 1 11 0 0 169.730 7.36690 -2 -11 0 0 169.730 7.36690 1 -11 0 0 173.483 5.22236 -2 11 0 0 173.483 5.22236 1 12 0 0 323.029 9.93658 -2 -12 0 0 323.029 9.93658 1 -12 0 0 311.878 8.93050 -2 12 0 0 311.878 8.93050 1 13 0 0 394.772 19.6447 -2 -13 0 0 394.772 19.6447 1 -13 0 0 363.874 12.9406 -2 13 0 0 363.874 12.9406 1 -14 0 0 1.22154 0.77661 -2 14 0 0 1.22154 0.77661 1 15 0 0 337.116 18.2306 -2 -15 0 0 337.116 18.2306 1 -15 0 0 338.356 12.0837 -2 15 0 0 338.356 12.0837 1 16 0 0 1.62108 2.30980 -2 -16 0 0 1.62108 2.30980 1 -16 0 0 0.71127 0.99525 -2 16 0 0 0.71127 0.99525 1 17 0 0 21.0943 3.78942 -2 -17 0 0 21.0943 3.78942 1 -17 0 0 21.1686 1.93075 -2 17 0 0 21.1686 1.93075 1 18 0 0 14.6923 3.65653 -2 -18 0 0 14.6923 3.65653 1 -18 0 0 18.2308 1.84508 -2 18 0 0 18.2308 1.84508 1 19 0 0 84.9218 7.16057 -2 -19 0 0 84.9218 7.16057 1 -19 0 0 83.9120 3.82956 -2 19 0 0 83.9120 3.82956 1 20 0 0 2.15067 3.23117 -2 -20 0 0 2.15067 3.23117 1 -20 0 0 1.37751 1.23576 -2 20 0 0 1.37751 1.23576 1 21 0 0 48.9702 5.90337 -2 -21 0 0 48.9702 5.90337 1 -21 0 0 50.1847 4.49531 -2 21 0 0 50.1847 4.49531 1 -21 1 0 15.9991 2.59842 -2 21 -1 0 15.9991 2.59842 1 21 -1 0 7.96380 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320.926 12.5758 -2 -11 1 0 320.926 12.5758 1 -10 1 0 268.540 7.79753 -2 10 -1 0 268.540 7.79753 1 10 -1 0 271.769 10.6831 -2 -10 1 0 271.769 10.6831 1 -9 1 0 39.0957 1.43930 -2 9 -1 0 39.0957 1.43930 1 9 -1 0 38.0914 2.25170 -2 -9 1 0 38.0914 2.25170 1 -8 1 0 2355.82 47.8359 -2 8 -1 0 2355.82 47.8359 1 8 -1 0 2470.72 58.6134 -2 -8 1 0 2470.72 58.6134 1 -7 1 0 193.876 4.73012 -2 7 -1 0 193.876 4.73012 1 7 -1 0 205.562 6.98144 -2 -7 1 0 205.562 6.98144 1 -6 1 0 977.491 18.6494 -2 6 -1 0 977.491 18.6494 1 6 -1 0 1041.93 45.5775 -2 -6 1 0 1041.93 45.5775 1 -5 1 0 15.7158 0.53857 -2 5 -1 0 15.7158 0.53857 1 5 -1 0 14.0465 0.61801 -2 -5 1 0 14.0465 0.61801 1 -4 1 0 343.708 6.41149 -2 4 -1 0 343.708 6.41149 1 4 -1 0 336.472 7.75647 -2 -4 1 0 336.472 7.75647 1 -3 1 0 396.873 9.46088 -2 3 -1 0 396.873 9.46088 1 3 -1 0 402.161 10.4804 -2 -3 1 0 402.161 10.4804 1 -2 1 0 111.515 2.11524 -2 2 -1 0 111.515 2.11524 1 2 -1 0 106.904 2.20231 -2 -2 1 0 106.904 2.20231 1 2 1 0 871.271 16.3918 -2 -2 -1 0 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2.46839 -2 12 3 0 55.0369 2.46839 1 13 3 0 66.9810 4.84057 -2 -13 -3 0 66.9810 4.84057 1 -13 -3 0 65.6252 2.80842 -2 13 3 0 65.6252 2.80842 1 14 3 0 167.410 9.48332 -2 -14 -3 0 167.410 9.48332 1 -14 -3 0 164.928 5.44196 -2 14 3 0 164.928 5.44196 1 15 3 0 97.3945 6.28188 -2 -15 -3 0 97.3945 6.28188 1 -15 -3 0 93.5829 3.70514 -2 15 3 0 93.5829 3.70514 1 16 3 0 16.9263 2.11086 -2 -16 -3 0 16.9263 2.11086 1 -16 -3 0 18.4615 1.60741 -2 16 3 0 18.4615 1.60741 1 17 3 0 44.0206 3.96540 -2 -17 -3 0 44.0206 3.96540 1 -17 -3 0 46.3466 2.31751 -2 17 3 0 46.3466 2.31751 1 18 3 0 -2.8754 2.95386 -2 -18 -3 0 -2.8754 2.95386 1 -18 -3 0 1.68281 1.12892 -2 18 3 0 1.68281 1.12892 1 19 3 0 12.6785 3.87451 -2 -19 -3 0 12.6785 3.87451 1 -19 -3 0 8.32296 2.16452 -2 19 3 0 8.32296 2.16452 1 20 3 0 0.93632 3.53632 -2 -20 -3 0 0.93632 3.53632 1 -20 -3 0 0.26332 1.46282 -2 20 3 0 0.26332 1.46282 1 -21 4 0 30.5597 3.48795 -2 21 -4 0 30.5597 3.48795 1 -20 4 0 131.264 5.74315 -2 20 -4 0 131.264 5.74315 1 20 -4 0 159.785 9.53127 -2 -20 4 0 159.785 9.53127 1 -19 4 0 22.6848 2.20241 -2 19 -4 0 22.6848 2.20241 1 19 -4 0 25.9247 3.96444 -2 -19 4 0 25.9247 3.96444 1 -18 4 0 18.3463 1.98941 -2 18 -4 0 18.3463 1.98941 1 18 -4 0 16.2619 3.34968 -2 -18 4 0 16.2619 3.34968 1 -17 4 0 7.54623 1.41154 -2 17 -4 0 7.54623 1.41154 1 17 -4 0 7.84164 2.57915 -2 -17 4 0 7.84164 2.57915 1 -16 4 0 334.287 12.2542 -2 16 -4 0 334.287 12.2542 1 -15 4 0 164.085 5.72047 -2 15 -4 0 164.085 5.72047 1 15 -4 0 165.881 9.62938 -2 -15 4 0 165.881 9.62938 1 -14 4 0 291.191 8.59466 -2 14 -4 0 291.191 8.59466 1 14 -4 0 307.730 15.3922 -2 -14 4 0 307.730 15.3922 1 -13 4 0 1.60107 0.57902 -2 13 -4 0 1.60107 0.57902 1 13 -4 0 2.08097 1.32159 -2 -13 4 0 2.08097 1.32159 1 -12 4 0 61.2052 2.14059 -2 12 -4 0 61.2052 2.14059 1 12 -4 0 62.2140 4.39350 -2 -12 4 0 62.2140 4.39350 1 -11 4 0 163.190 4.43063 -2 11 -4 0 163.190 4.43063 1 11 -4 0 170.418 7.17719 -2 -11 4 0 170.418 7.17719 1 -10 4 0 1298.32 29.1351 -2 10 -4 0 1298.32 29.1351 1 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41.3218 2.29748 1 -10 -6 0 45.3540 2.79971 -2 10 6 0 45.3540 2.79971 1 11 6 0 31.9618 1.87826 -2 -11 -6 0 31.9618 1.87826 1 -11 -6 0 28.9530 1.95768 -2 11 6 0 28.9530 1.95768 1 12 6 0 797.530 25.9381 -2 -12 -6 0 797.530 25.9381 1 -12 -6 0 774.431 26.8520 -2 12 6 0 774.431 26.8520 1 -13 -6 0 80.9641 3.52649 -2 13 6 0 80.9641 3.52649 1 14 6 0 183.364 11.0074 -2 -14 -6 0 183.364 11.0074 1 -14 -6 0 186.594 6.40495 -2 14 6 0 186.594 6.40495 1 15 6 0 23.7590 3.44230 -2 -15 -6 0 23.7590 3.44230 1 -15 -6 0 27.3124 2.24843 -2 15 6 0 27.3124 2.24843 1 16 6 0 1.99740 2.37835 -2 -16 -6 0 1.99740 2.37835 1 -16 -6 0 0.26087 1.00383 -2 16 6 0 0.26087 1.00383 1 17 6 0 92.7476 7.00438 -2 -17 -6 0 92.7476 7.00438 1 -17 -6 0 88.2536 4.11132 -2 17 6 0 88.2536 4.11132 1 -18 -6 0 -0.8928 1.23237 -2 18 6 0 -0.8928 1.23237 1 -19 -6 0 1.07977 1.45885 -2 19 6 0 1.07977 1.45885 1 -20 7 0 49.9120 3.37499 -2 20 -7 0 49.9120 3.37499 1 -19 7 0 71.9920 3.85518 -2 19 -7 0 71.9920 3.85518 1 -18 7 0 152.658 5.85552 -2 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131.277 4.09136 -2 -3 -7 0 131.277 4.09136 1 -3 -7 0 143.131 3.83175 -2 3 7 0 143.131 3.83175 1 4 7 0 578.333 14.2648 -2 -4 -7 0 578.333 14.2648 1 -4 -7 0 599.898 14.7764 -2 4 7 0 599.898 14.7764 1 5 7 0 328.929 10.1022 -2 -5 -7 0 328.929 10.1022 1 -5 -7 0 331.575 8.80939 -2 5 7 0 331.575 8.80939 1 6 7 0 554.985 14.4163 -2 -6 -7 0 554.985 14.4163 1 -6 -7 0 555.292 14.1052 -2 6 7 0 555.292 14.1052 1 7 7 0 160.448 4.96640 -2 -7 -7 0 160.448 4.96640 1 -7 -7 0 156.256 4.76042 -2 7 7 0 156.256 4.76042 1 8 7 0 174.245 5.46107 -2 -8 -7 0 174.245 5.46107 1 -8 -7 0 178.815 5.33137 -2 8 7 0 178.815 5.33137 1 9 7 0 144.046 5.36080 -2 -9 -7 0 144.046 5.36080 1 -9 -7 0 136.005 5.46565 -2 9 7 0 136.005 5.46565 1 10 7 0 521.489 17.0766 -2 -10 -7 0 521.489 17.0766 1 -10 -7 0 484.044 14.1263 -2 10 7 0 484.044 14.1263 1 11 7 0 300.643 14.4639 -2 -11 -7 0 300.643 14.4639 1 -11 -7 0 310.293 9.24708 -2 11 7 0 310.293 9.24708 1 12 7 0 93.8009 3.98916 -2 -12 -7 0 93.8009 3.98916 1 -12 -7 0 91.3422 3.67931 -2 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2.05953 1 -5 -4 -3 881.056 32.1915 -2 5 6 -3 881.056 32.1915 1 5 4 3 877.239 28.4543 -2 -5 -6 3 877.239 28.4543 1 -4 -4 -3 47.9474 2.58663 -2 4 6 -3 47.9474 2.58663 1 4 4 3 40.5691 1.82264 -2 -4 -6 3 40.5691 1.82264 1 -3 -4 -3 227.892 6.84848 -2 3 6 -3 227.892 6.84848 1 3 4 3 212.804 5.98973 -2 -3 -6 3 212.804 5.98973 1 -2 -4 -3 263.829 7.47855 -2 2 6 -3 263.829 7.47855 1 2 4 3 237.784 6.54457 -2 -2 -6 3 237.784 6.54457 1 -1 -4 -3 421.392 11.0767 -2 1 6 -3 421.392 11.0767 1 1 4 3 403.758 10.4242 -2 -1 -6 3 403.758 10.4242 1 0 -4 -3 105.831 3.43036 -2 0 6 -3 105.831 3.43036 1 0 4 3 99.5024 2.54897 -2 0 -6 3 99.5024 2.54897 1 1 -4 -3 568.796 32.2631 -2 -1 6 -3 568.796 32.2631 1 -1 4 3 549.512 11.7429 -2 1 -6 3 549.512 11.7429 1 2 -4 -3 131.767 4.85696 -2 -2 6 -3 131.767 4.85696 1 -2 4 3 134.702 3.20372 -2 2 -6 3 134.702 3.20372 1 3 -4 -3 422.735 11.9096 -2 -3 6 -3 422.735 11.9096 1 -3 4 3 411.411 8.12230 -2 3 -6 3 411.411 8.12230 1 -4 4 3 2912.41 66.6037 -2 4 -6 3 2912.41 66.6037 1 5 -4 -3 24.7599 1.54054 -2 -5 6 -3 24.7599 1.54054 1 -5 4 3 24.2386 0.80241 -2 5 -6 3 24.2386 0.80241 1 6 -4 -3 2472.65 79.1853 -2 -6 6 -3 2472.65 79.1853 1 -6 4 3 2276.28 60.6920 -2 6 -6 3 2276.28 60.6920 1 7 -4 -3 20.9465 1.50470 -2 -7 6 -3 20.9465 1.50470 1 -7 4 3 19.0866 0.79169 -2 7 -6 3 19.0866 0.79169 1 8 -4 -3 645.298 36.9434 -2 -8 6 -3 645.298 36.9434 1 -8 4 3 672.807 13.7459 -2 8 -6 3 672.807 13.7459 1 9 -4 -3 107.128 4.41345 -2 -9 6 -3 107.128 4.41345 1 -9 4 3 100.083 2.57118 -2 9 -6 3 100.083 2.57118 1 10 -4 -3 445.815 14.8071 -2 -10 6 -3 445.815 14.8071 1 -10 4 3 465.269 9.72200 -2 10 -6 3 465.269 9.72200 1 11 -4 -3 46.4377 3.04748 -2 -11 6 -3 46.4377 3.04748 1 -11 4 3 47.8070 1.53731 -2 11 -6 3 47.8070 1.53731 1 12 -4 -3 54.6838 4.12141 -2 -12 6 -3 54.6838 4.12141 1 -12 4 3 48.7285 1.71294 -2 12 -6 3 48.7285 1.71294 1 13 -4 -3 192.456 10.5560 -2 -13 6 -3 192.456 10.5560 1 -13 4 3 189.893 4.44625 -2 13 -6 3 189.893 4.44625 1 14 -4 -3 327.511 16.8497 -2 -14 6 -3 327.511 16.8497 1 -14 4 3 322.790 8.08618 -2 14 -6 3 322.790 8.08618 1 15 -4 -3 82.7701 5.91536 -2 -15 6 -3 82.7701 5.91536 1 -15 4 3 74.8975 4.54832 -2 15 -6 3 74.8975 4.54832 1 16 -4 -3 43.9426 4.47746 -2 -16 6 -3 43.9426 4.47746 1 -16 4 3 50.0624 3.30242 -2 16 -6 3 50.0624 3.30242 1 17 -4 -3 83.4205 6.20759 -2 -17 6 -3 83.4205 6.20759 1 -17 4 3 77.4808 3.70447 -2 17 -6 3 77.4808 3.70447 1 18 -4 -3 17.3130 3.47339 -2 -18 6 -3 17.3130 3.47339 1 -18 4 3 14.0344 2.20705 -2 18 -6 3 14.0344 2.20705 1 19 -4 -3 148.326 9.73728 -2 -19 6 -3 148.326 9.73728 1 -19 4 3 149.368 5.07784 -2 19 -6 3 149.368 5.07784 1 20 -4 -3 32.8007 4.39705 -2 -20 6 -3 32.8007 4.39705 1 -20 4 3 39.5417 3.78512 -2 20 -6 3 39.5417 3.78512 1 -21 4 3 9.75056 2.79732 -2 21 -6 3 9.75056 2.79732 1 -20 -3 -3 8.51398 4.12341 -2 20 5 -3 8.51398 4.12341 1 20 3 3 5.05985 4.82051 -2 -20 -5 3 5.05985 4.82051 1 -19 -3 -3 18.9997 4.09655 -2 19 5 -3 18.9997 4.09655 1 -18 -3 -3 31.6586 3.25034 -2 18 5 -3 31.6586 3.25034 1 -17 -3 -3 165.793 7.49094 -2 17 5 -3 165.793 7.49094 1 -16 -3 -3 3.56462 2.04305 -2 16 5 -3 3.56462 2.04305 1 16 3 3 2.03538 2.64920 -2 -16 -5 3 2.03538 2.64920 1 -15 -3 -3 48.7810 5.06437 -2 15 5 -3 48.7810 5.06437 1 15 3 3 51.5421 4.60655 -2 -15 -5 3 51.5421 4.60655 1 -14 -3 -3 96.3483 4.97332 -2 14 5 -3 96.3483 4.97332 1 14 3 3 104.990 6.80391 -2 -14 -5 3 104.990 6.80391 1 -13 -3 -3 35.4060 2.93683 -2 13 5 -3 35.4060 2.93683 1 13 3 3 43.9490 2.24271 -2 -13 -5 3 43.9490 2.24271 1 -12 -3 -3 163.994 6.56512 -2 12 5 -3 163.994 6.56512 1 12 3 3 148.115 5.82886 -2 -12 -5 3 148.115 5.82886 1 -11 -3 -3 229.501 8.43943 -2 11 5 -3 229.501 8.43943 1 11 3 3 213.152 7.87319 -2 -11 -5 3 213.152 7.87319 1 -10 -3 -3 131.469 5.59879 -2 10 5 -3 131.469 5.59879 1 10 3 3 129.436 7.35350 -2 -10 -5 3 129.436 7.35350 1 -9 -3 -3 16.1107 1.80111 -2 9 5 -3 16.1107 1.80111 1 9 3 3 13.8938 1.38672 -2 -9 -5 3 13.8938 1.38672 1 -8 -3 -3 891.367 28.4855 -2 8 5 -3 891.367 28.4855 1 8 3 3 867.026 21.9120 -2 -8 -5 3 867.026 21.9120 1 -7 -3 -3 299.325 9.72907 -2 7 5 -3 299.325 9.72907 1 7 3 3 315.347 9.86210 -2 -7 -5 3 315.347 9.86210 1 -6 -3 -3 1108.89 40.1682 -2 6 5 -3 1108.89 40.1682 1 6 3 3 1118.72 27.1524 -2 -6 -5 3 1118.72 27.1524 1 -5 -3 -3 1019.04 35.9418 -2 5 5 -3 1019.04 35.9418 1 5 3 3 982.479 32.1545 -2 -5 -5 3 982.479 32.1545 1 -4 -3 -3 444.262 12.8679 -2 4 5 -3 444.262 12.8679 1 4 3 3 428.273 11.0778 -2 -4 -5 3 428.273 11.0778 1 -3 -3 -3 269.751 8.06305 -2 3 5 -3 269.751 8.06305 1 3 3 3 255.122 6.97653 -2 -3 -5 3 255.122 6.97653 1 -2 -3 -3 2015.21 52.0910 -2 2 5 -3 2015.21 52.0910 1 2 3 3 1876.41 43.4580 -2 -2 -5 3 1876.41 43.4580 1 -1 -3 -3 1133.40 28.6905 -2 1 5 -3 1133.40 28.6905 1 1 3 3 1081.29 23.0045 -2 -1 -5 3 1081.29 23.0045 1 0 -3 -3 37.8761 1.29384 -2 0 5 -3 37.8761 1.29384 1 0 3 3 36.1061 1.09154 -2 0 -5 3 36.1061 1.09154 1 1 -3 -3 3.94560 0.40828 -2 -1 5 -3 3.94560 0.40828 1 -1 3 3 2.64496 0.20151 -2 1 -5 3 2.64496 0.20151 1 2 -3 -3 3679.99 120.659 -2 -2 5 -3 3679.99 120.659 1 -2 3 3 3574.08 74.2762 -2 2 -5 3 3574.08 74.2762 1 3 -3 -3 1066.52 28.9380 -2 -3 5 -3 1066.52 28.9380 1 -3 3 3 1055.25 24.5214 -2 3 -5 3 1055.25 24.5214 1 4 -3 -3 302.361 14.0725 -2 -4 5 -3 302.361 14.0725 1 -4 3 3 291.379 5.02553 -2 4 -5 3 291.379 5.02553 1 5 -3 -3 1084.37 49.4712 -2 -5 5 -3 1084.37 49.4712 1 -5 3 3 1068.29 20.0773 -2 5 -5 3 1068.29 20.0773 1 6 -3 -3 291.390 10.6098 -2 -6 5 -3 291.390 10.6098 1 -6 3 3 287.442 6.83821 -2 6 -5 3 287.442 6.83821 1 7 -3 -3 44.9682 2.32441 -2 -7 5 -3 44.9682 2.32441 1 -7 3 3 44.1071 1.58483 -2 7 -5 3 44.1071 1.58483 1 8 -3 -3 1072.91 55.1973 -2 -8 5 -3 1072.91 55.1973 1 -8 3 3 1024.17 20.8153 -2 8 -5 3 1024.17 20.8153 1 9 -3 -3 103.130 4.39159 -2 -9 5 -3 103.130 4.39159 1 -9 3 3 96.5020 2.44855 -2 9 -5 3 96.5020 2.44855 1 10 -3 -3 57.0671 3.26602 -2 -10 5 -3 57.0671 3.26602 1 -10 3 3 55.7827 1.64077 -2 10 -5 3 55.7827 1.64077 1 11 -3 -3 20.6021 2.30597 -2 -11 5 -3 20.6021 2.30597 1 -11 3 3 23.4144 0.98428 -2 11 -5 3 23.4144 0.98428 1 12 -3 -3 575.917 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4.34826 1 -12 -11 15 76.4973 4.00657 1 11 11 -15 1.28282 1.30701 1 -11 -11 15 3.83065 1.33584 1 10 11 -15 2.27645 1.35633 1 -10 -11 15 1.13886 1.16990 1 9 11 -15 25.3289 2.36852 1 -9 -11 15 20.9561 2.26380 1 8 11 -15 1.57425 1.44007 1 -8 -11 15 0.65387 0.90130 1 7 11 -15 99.1152 6.09067 1 -7 -11 15 105.821 4.46879 1 6 11 -15 2.99963 1.22206 1 -6 -11 15 0.88478 0.93458 1 5 11 -15 14.4894 2.00797 1 -5 -11 15 17.2607 1.77566 1 4 11 -15 62.3738 3.90679 1 -4 -11 15 64.4758 3.14231 1 3 11 -15 117.272 6.15114 1 -3 -11 15 117.250 4.53033 1 2 11 -15 1.11270 0.75773 1 -2 -11 15 1.03847 0.80544 1 1 11 -15 50.0820 4.60026 1 -1 -11 15 55.0899 2.64913 1 0 11 -15 86.5614 6.57246 1 0 -11 15 101.803 3.82710 1 -1 11 -15 28.3566 3.35179 1 1 -11 15 33.6106 1.90260 1 -2 11 -15 93.5004 7.06177 1 2 -11 15 114.906 3.57387 1 -3 11 -15 65.5515 5.21371 1 3 -11 15 68.1802 2.49496 1 -4 11 -15 3.30683 1.68404 1 4 -11 15 3.75833 0.56681 1 -5 11 -15 21.8215 3.04949 1 5 -11 15 24.7769 1.16374 1 -6 11 -15 34.0913 3.70349 1 6 -11 15 26.4850 0.99870 1 -7 11 -15 1.02762 1.63185 1 7 -11 15 4.77145 0.64793 1 -8 11 -15 71.8504 6.37693 1 8 -11 15 73.2157 2.04203 1 -9 11 -15 11.6693 2.62137 1 9 -11 15 11.7388 0.83987 1 -10 11 -15 76.3177 6.23881 1 10 -11 15 75.6843 2.12783 1 -11 11 -15 1.88871 2.20009 1 11 -11 15 3.22920 0.67423 1 -12 11 -15 114.959 8.34790 1 12 -11 15 115.758 3.42608 1 -13 11 -15 14.5309 3.19831 1 13 -11 15 15.7860 1.20709 1 -14 11 -15 94.4937 7.61949 1 14 -11 15 94.4664 3.27597 1 -15 11 -15 20.0229 4.63039 1 15 -11 15 29.1795 1.70882 1 -16 11 -15 0.24128 2.19595 1 16 -11 15 -0.9595 0.72853 1 15 10 -15 16.3474 4.56593 1 -15 -10 15 14.9257 2.07151 1 14 10 -15 2.20022 1.56073 1 -14 -10 15 1.31817 1.36498 1 13 10 -15 23.8108 2.79683 1 -13 -10 15 28.8344 2.49749 1 12 10 -15 35.0855 2.96199 1 -12 -10 15 32.9434 2.63924 1 11 10 -15 0.30876 1.28857 1 -11 -10 15 0.28226 1.35184 1 10 10 -15 2.73715 1.28553 1 -10 -10 15 1.47492 1.43706 1 9 10 -15 81.6746 4.11980 1 -9 -10 15 78.4212 3.92026 1 8 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20.7447 3.30010 1 10 -10 15 17.7631 1.01144 1 -11 10 -15 3.68397 2.02997 1 11 -10 15 3.65317 0.73142 1 -12 10 -15 4.29053 2.27114 1 12 -10 15 1.12427 0.64528 1 -13 10 -15 25.2272 3.89770 1 13 -10 15 25.3720 1.47684 1 -14 10 -15 34.8115 4.55387 1 14 -10 15 38.0467 1.94163 1 -15 10 -15 6.53881 4.27022 1 15 -10 15 2.02603 0.87372 1 -16 10 -15 44.3913 5.42373 1 16 -10 15 46.2888 2.47616 1 15 9 -15 43.9920 3.65050 1 -15 -9 15 43.6285 3.15017 1 14 9 -15 4.69756 1.74674 1 -14 -9 15 4.37571 1.54361 1 13 9 -15 28.9701 2.91400 1 -13 -9 15 26.5662 3.13086 1 12 9 -15 11.6928 1.93463 1 -12 -9 15 11.4873 2.16016 1 11 9 -15 29.5820 2.11725 1 -11 -9 15 26.0853 2.95402 1 10 9 -15 25.3864 1.87525 1 -10 -9 15 24.8795 2.34961 1 9 9 -15 111.560 3.95779 1 -9 -9 15 107.778 4.71253 1 8 9 -15 5.07868 1.05847 1 -8 -9 15 5.87957 1.33831 1 7 9 -15 1.54313 0.75386 1 -7 -9 15 1.09291 0.89929 1 6 9 -15 4.13689 0.79790 1 -6 -9 15 5.09843 1.18963 1 5 9 -15 174.798 5.16967 1 -5 -9 15 176.383 7.63012 1 4 9 -15 14.6619 1.42737 1 -4 -9 15 15.9297 1.56498 1 3 9 -15 13.9860 1.52053 1 -3 -9 15 15.0961 1.50602 1 2 9 -15 1.98115 0.65075 1 -2 -9 15 0.66063 0.72556 1 1 9 -15 30.2397 3.45290 1 -1 -9 15 38.9328 2.14356 1 0 9 -15 3.03749 1.58284 1 0 -9 15 5.58798 0.97465 1 -1 9 -15 6.32148 1.75244 1 1 -9 15 3.51223 0.78458 1 -2 9 -15 60.9930 4.93840 1 2 -9 15 65.4394 2.27886 1 -3 9 -15 2.95542 1.61656 1 3 -9 15 7.54881 0.94629 1 -4 9 -15 156.858 9.49832 1 4 -9 15 162.585 4.83948 1 -5 9 -15 1.99942 1.44971 1 5 -9 15 1.82197 0.43815 1 -6 9 -15 1.24772 1.33319 1 6 -9 15 1.11060 0.43974 1 -7 9 -15 9.26878 2.38801 1 7 -9 15 10.7695 0.73046 1 -8 9 -15 118.538 7.98916 1 8 -9 15 115.949 2.80159 1 -9 9 -15 67.4657 5.87983 1 9 -9 15 69.4780 2.07901 1 -10 9 -15 84.9086 7.00081 1 10 -9 15 101.014 2.58701 1 -11 9 -15 0.56313 1.64809 1 11 -9 15 2.04932 0.66296 1 -12 9 -15 12.8542 3.13859 1 12 -9 15 19.2872 1.22996 1 -13 9 -15 3.72304 2.36336 1 13 -9 15 2.10903 0.77764 1 -14 9 -15 31.3740 4.41888 1 14 -9 15 28.9504 1.83864 1 -15 9 -15 6.41711 4.36271 1 15 -9 15 5.44786 1.02163 1 -16 9 -15 63.1671 6.39370 1 16 -9 15 68.6536 2.86034 1 16 8 -15 58.1937 6.29112 1 -16 -8 15 50.6734 6.66404 1 15 8 -15 12.9343 2.37741 1 -15 -8 15 20.3914 4.62080 1 14 8 -15 23.4315 2.37677 1 -14 -8 15 22.7453 3.07275 1 13 8 -15 38.7226 2.59789 1 -13 -8 15 34.2972 3.39434 1 12 8 -15 -0.1874 1.11639 1 -12 -8 15 1.63192 1.44848 1 11 8 -15 148.522 5.23417 1 -11 -8 15 147.793 7.22242 1 10 8 -15 20.4820 1.74492 1 -10 -8 15 14.6145 1.91913 1 9 8 -15 18.4385 1.65164 1 -9 -8 15 16.0512 1.88379 1 8 8 -15 24.7535 1.67844 1 -8 -8 15 16.9005 1.89483 1 7 8 -15 17.2928 1.38356 1 -7 -8 15 15.1159 1.74700 1 6 8 -15 12.1059 1.14741 1 -6 -8 15 12.8538 1.52931 1 5 8 -15 178.374 5.28460 1 -5 -8 15 176.380 6.20860 1 4 8 -15 182.820 5.21387 1 -4 -8 15 174.300 6.16483 1 3 8 -15 8.79765 0.52928 1 -3 -8 15 7.82805 1.21817 1 2 8 -15 477.676 13.1130 1 -2 -8 15 481.301 13.9941 1 1 8 -15 209.125 12.3036 1 -1 -8 15 235.016 7.29183 1 0 8 -15 131.783 8.58585 1 0 -8 15 149.545 4.15031 1 -1 8 -15 81.6152 5.82612 1 1 -8 15 87.2294 3.36466 1 -2 8 -15 35.8855 3.56797 1 2 -8 15 35.4193 1.89555 1 -3 8 -15 7.85562 2.03105 1 3 -8 15 11.0534 0.67545 1 -4 8 -15 74.0736 5.60835 1 4 -8 15 77.5727 2.43773 1 -5 8 -15 0.51917 1.30337 1 5 -8 15 1.19180 0.42197 1 -6 8 -15 1.33494 1.55695 1 6 -8 15 1.23372 0.56303 1 -7 8 -15 0.18644 1.42793 1 7 -8 15 0.68251 0.42870 1 -8 8 -15 478.445 24.5707 1 8 -8 15 478.205 10.2736 1 -9 8 -15 1.29694 2.25135 1 9 -8 15 0.69270 0.46553 1 -10 8 -15 83.7536 6.86649 1 10 -8 15 90.7796 2.95112 1 -11 8 -15 26.0641 3.97455 1 11 -8 15 26.2339 1.44627 1 -12 8 -15 -0.6799 1.67111 1 12 -8 15 -0.1124 0.54473 1 -13 8 -15 47.0921 5.17607 1 13 -8 15 41.0336 1.98646 1 -14 8 -15 38.4815 4.97367 1 14 -8 15 36.3615 2.02174 1 -15 8 -15 4.93706 4.02246 1 15 -8 15 6.46149 1.01755 1 -16 8 -15 -0.9286 2.18419 1 16 -8 15 0.64032 0.83204 1 16 7 -15 1.77948 1.68205 1 -16 -7 15 4.69089 3.09556 1 15 7 -15 2.31380 1.38022 1 -15 -7 15 -0.1847 2.97885 1 14 7 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2.77057 1 -5 7 -15 71.4199 5.35262 1 5 -7 15 65.9079 2.18035 1 -6 7 -15 3.21064 1.80895 1 6 -7 15 2.12943 0.57019 1 -7 7 -15 15.1611 2.72567 1 7 -7 15 11.9495 0.95265 1 -8 7 -15 19.4439 3.09974 1 8 -7 15 19.5667 0.98414 1 -9 7 -15 5.05795 2.63523 1 9 -7 15 3.17618 0.70726 1 -10 7 -15 73.2516 6.32832 1 10 -7 15 78.2687 2.41523 1 -11 7 -15 6.70632 2.35412 1 11 -7 15 7.84924 0.86611 1 -12 7 -15 152.439 10.4271 1 12 -7 15 157.688 4.12670 1 -13 7 -15 16.2118 3.39532 1 13 -7 15 16.8897 1.36550 1 -14 7 -15 21.5406 3.83562 1 14 -7 15 21.8077 1.55756 1 15 -7 15 0.60355 0.75137 1 -16 7 -15 94.9482 7.92028 1 16 -7 15 82.5265 3.92652 1 16 6 -15 1.63891 1.41961 1 -16 -6 15 0.85795 2.49385 1 15 6 -15 4.58302 1.47084 1 -15 -6 15 3.87292 2.82876 1 14 6 -15 1.39776 1.22447 1 -14 -6 15 1.14512 1.52931 1 13 6 -15 65.8367 3.27840 1 -13 -6 15 54.6528 4.15249 1 12 6 -15 10.3184 1.59223 1 -12 -6 15 12.7579 1.75595 1 11 6 -15 4.48714 1.30998 1 -11 -6 15 6.62887 1.45227 1 10 6 -15 47.6513 2.50588 1 -10 -6 15 39.9944 2.78293 1 9 6 -15 96.4690 3.99978 1 -9 -6 15 103.792 4.38437 1 8 6 -15 11.7636 1.33145 1 -8 -6 15 8.90210 1.41621 1 7 6 -15 27.2716 1.76272 1 -7 -6 15 28.9959 2.21015 1 6 6 -15 15.5679 1.31424 1 -6 -6 15 12.9747 1.51411 1 5 6 -15 85.3639 3.09709 1 -5 -6 15 91.3113 3.76620 1 4 6 -15 3.50854 0.90710 1 -4 -6 15 5.04383 1.02257 1 3 6 -15 29.9060 1.57649 1 -3 -6 15 30.5516 1.94146 1 2 6 -15 50.7080 2.14132 1 -2 -6 15 56.4023 2.60797 1 1 6 -15 88.7741 3.96626 1 -1 -6 15 85.3164 2.63851 1 0 6 -15 366.514 12.6977 1 0 -6 15 367.362 10.8844 1 -1 6 -15 43.0585 3.87646 1 1 -6 15 45.7227 1.67655 1 -2 6 -15 32.1332 3.57743 1 2 -6 15 34.5054 1.37415 1 -3 6 -15 10.5974 2.11520 1 3 -6 15 6.35374 0.64953 1 -4 6 -15 345.619 17.9548 1 4 -6 15 345.584 8.58710 1 -5 6 -15 40.4677 4.04784 1 5 -6 15 37.1155 1.52994 1 -6 6 -15 548.462 27.4638 1 6 -6 15 546.881 15.0875 1 -7 6 -15 49.4955 4.63552 1 7 -6 15 46.4925 1.80656 1 -8 6 -15 31.2560 3.94000 1 8 -6 15 31.3943 1.22053 1 -9 6 -15 5.81749 2.50399 1 9 -6 15 7.57803 0.90177 1 -10 6 -15 97.4544 7.42361 1 10 -6 15 91.7290 3.04431 1 -11 6 -15 0.11013 1.74598 1 11 -6 15 -0.0570 0.60220 1 -12 6 -15 99.1727 7.54251 1 12 -6 15 88.8728 2.73931 1 -13 6 -15 -1.0814 1.75163 1 13 -6 15 0.84579 0.76318 1 -14 6 -15 5.78237 2.98514 1 14 -6 15 7.87676 1.11860 1 -15 6 -15 27.4723 5.62108 1 15 -6 15 28.8263 1.85453 1 -16 6 -15 72.9967 7.13835 1 16 -6 15 75.4210 3.18573 1 16 5 -15 6.67732 1.70215 1 -16 -5 15 2.87934 3.38118 1 15 5 -15 65.1588 3.55527 1 -15 -5 15 57.1418 6.51830 1 14 5 -15 3.09910 1.43078 1 -14 -5 15 1.60061 1.64051 1 13 5 -15 3.90534 1.43102 1 -13 -5 15 6.49573 1.76996 1 12 5 -15 29.6117 2.30600 1 -12 -5 15 25.8745 2.45056 1 11 5 -15 39.6818 3.09244 1 -11 -5 15 34.4523 2.66983 1 10 5 -15 1.95952 1.09602 1 -10 -5 15 2.98065 1.46676 1 9 5 -15 9.36141 1.38571 1 -9 -5 15 14.1781 1.67514 1 8 5 -15 3.52067 0.99605 1 -8 -5 15 0.37653 0.87780 1 7 5 -15 0.35418 0.78292 1 -7 -5 15 0.37667 0.83651 1 6 5 -15 127.521 5.17510 1 -6 -5 15 121.663 4.77837 1 5 5 -15 51.4939 2.74203 1 -5 -5 15 49.8605 2.61143 1 4 5 -15 234.529 6.92448 1 -4 -5 15 235.887 7.56220 1 3 5 -15 10.3245 0.97937 1 -3 -5 15 12.1328 1.36275 1 2 5 -15 58.8033 2.14252 1 -2 -5 15 52.8310 2.59992 1 1 5 -15 1.78238 1.40531 1 -1 -5 15 3.73901 0.89099 1 0 5 -15 159.287 6.27458 1 0 -5 15 163.182 4.43591 1 -1 5 -15 1.98299 0.88048 1 1 -5 15 0.15620 0.39879 1 2 -5 15 9.01495 0.84615 1 -3 5 -15 17.7823 2.72589 1 3 -5 15 17.2906 1.00160 1 -4 5 -15 101.041 7.17912 1 4 -5 15 111.214 3.19746 1 -5 5 -15 47.5526 4.50764 1 5 -5 15 47.6785 1.79145 1 -6 5 -15 231.237 13.3790 1 6 -5 15 242.122 7.16467 1 -7 5 -15 2.90492 1.90024 1 7 -5 15 3.42483 0.53642 1 -8 5 -15 42.0641 4.64021 1 8 -5 15 47.7940 2.08263 1 -9 5 -15 29.1142 4.30367 1 9 -5 15 27.3573 1.63795 1 -10 5 -15 163.362 10.3104 1 10 -5 15 149.636 5.27891 1 -11 5 -15 24.4588 3.80596 1 11 -5 15 21.7738 1.61636 1 -12 5 -15 1.63309 1.99844 1 12 -5 15 0.25694 0.69257 1 -13 5 -15 5.17936 2.53095 1 13 -5 15 4.63340 1.05992 1 -14 5 -15 38.8036 5.35532 1 14 -5 15 40.5633 2.05887 1 -15 5 -15 18.8998 3.95503 1 15 -5 15 19.1912 1.56611 1 -16 5 -15 2.58147 2.86748 1 16 -5 15 3.70104 1.02067 1 16 4 -15 17.4528 2.11913 1 -16 -4 15 10.6342 3.79271 1 15 4 -15 6.57111 1.67791 1 -15 -4 15 3.74502 2.93704 1 14 4 -15 2.03034 1.35043 1 -14 -4 15 0.81613 2.19520 1 13 4 -15 17.3945 1.95720 1 -13 -4 15 16.3315 1.94579 1 12 4 -15 43.5323 2.73616 1 -12 -4 15 36.8710 2.76547 1 11 4 -15 99.0344 4.10015 1 -11 -4 15 100.834 4.42897 1 10 4 -15 12.6146 1.55022 1 -10 -4 15 11.3659 1.62954 1 9 4 -15 4.02317 1.07326 1 -9 -4 15 3.54893 1.10331 1 8 4 -15 3.75169 0.99907 1 -8 -4 15 1.91095 1.00908 1 7 4 -15 82.8853 4.00291 1 -7 -4 15 83.7584 3.68329 1 6 4 -15 12.2084 1.59016 1 -6 -4 15 13.3579 1.53292 1 5 4 -15 5.66532 1.16762 1 -5 -4 15 7.88640 1.17639 1 4 4 -15 1.19026 0.69771 1 -4 -4 15 1.50656 0.84350 1 3 4 -15 128.053 4.18906 1 -3 -4 15 123.413 4.57814 1 2 4 -15 522.814 14.0269 1 -2 -4 15 519.571 14.9339 1 1 4 -15 105.733 4.53998 1 -1 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