#------------------------------------------------------------------------------ #$Date: 2026-06-05 02:34:59 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306230 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577376.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1577376 loop_ _publ_author_name 'Makihara, Shingo' 'Nakajima, Sae' 'Sato, Hiroyasu' 'Oki, Osamu' 'Kondo, Takahiro' 'Akanuma, Yuki' 'Albrecht, Ken' 'Yamagishi, Hiroshi' 'Yamamoto, Yohei' _publ_section_title ; A porous van der Waals single-crystal of aromatic dendrimer exhibiting enhanced thermally activated delayed fluorescence. ; _journal_issue 19 _journal_name_full Nanoscale _journal_page_first 10138 _journal_page_last 10143 _journal_paper_doi 10.1039/d5nr05006e _journal_volume 18 _journal_year 2026 _chemical_formula_moiety 'C273 H162 N24' _chemical_formula_sum 'C273 H162 N24' _chemical_formula_weight 3778.47 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-08-06 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2025-11-25 deposited with the CCDC. 2026-04-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.55(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 37.70(16) _cell_length_b 37.04(13) _cell_length_c 18.21(10) _cell_measurement_reflns_used 4145 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 0.7040 _cell_measurement_theta_min 0.0670 _cell_volume 25348(2) _computing_cell_refinement 'CrysAlisPro 1.171.44.48a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 44.60a 64-bit (release 05-07-2024))' _computing_data_reduction 'CrysAlisPro 1.171.44.48a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix-ED _diffrn_measured_fraction_theta_full 0.916 _diffrn_measured_fraction_theta_max 0.916 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -60.00 60.00 0.50 1.00 -- 0.00 0.00 0.00 240 ; _diffrn_measurement_device 'electron diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV' _diffrn_measurement_method 'continuous rotation electron diffraction' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0004742000 _diffrn_orient_matrix_UB_12 0.0004751000 _diffrn_orient_matrix_UB_13 -0.0001178000 _diffrn_orient_matrix_UB_21 0.0002864000 _diffrn_orient_matrix_UB_22 0.0002718000 _diffrn_orient_matrix_UB_23 -0.0010704000 _diffrn_orient_matrix_UB_31 -0.0003727000 _diffrn_orient_matrix_UB_32 -0.0003992000 _diffrn_orient_matrix_UB_33 -0.0008693000 _diffrn_radiation_monochromator none _diffrn_radiation_probe electron _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.0251 _diffrn_reflns_av_R_equivalents 0.1875 _diffrn_reflns_av_unetI/netI 0.2552 _diffrn_reflns_Laue_measured_fraction_full 0.916 _diffrn_reflns_Laue_measured_fraction_max 0.916 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 33712 _diffrn_reflns_point_group_measured_fraction_full 0.916 _diffrn_reflns_point_group_measured_fraction_max 0.916 _diffrn_reflns_theta_full 0.719 _diffrn_reflns_theta_max 0.719 _diffrn_reflns_theta_min 0.061 _diffrn_source 'electron diffractometer' _diffrn_source_type 'JEOL JSM-2300ED, LaB6' _exptl_absorpt_coefficient_mu 0.000 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.03105 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.48a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 0.990 _exptl_crystal_description plate _exptl_crystal_F_000 3294 _exptl_crystal_size_max 0.0015 _exptl_crystal_size_mid 0.0007 _exptl_crystal_size_min 0.0002 _refine_diff_density_max 0.125 _refine_diff_density_min -0.140 _refine_diff_density_rms 0.026 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1597 _refine_ls_number_reflns 12159 _refine_ls_number_restraints 3345 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.2630 _refine_ls_R_factor_gt 0.1710 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4126 _refine_ls_wR_factor_ref 0.4733 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5001 _reflns_number_total 12159 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nr05006e2.cif _cod_data_source_block exp_9721 _cod_original_cell_volume 25342(201) _cod_database_code 1577376 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C50 H50 N12' _diffrn_oxdiff_scatteringfactors_ed ; UCLA (2022) https://srv.mbi.ucla.edu/faes/data ; _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. ; _diffrn_oxdiff_digest_creation ; CAP 1.171.44.48a, AC 1.5-ac7-002 ; _diffrn_oxdiff_digest_dyn_ed ; 6161131cc5a05be045a023050e3c8262a646e8 ; _diffrn_oxdiff_digest_hkl_ed ; 535a60eee29042af2c4c7c41dd16f8fc991c93 ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C016-N2 \\sim C016-N2A with sigma of 0.02 C5-C8 \\sim C5A-C8A with sigma of 0.02 C5-N2 \\sim C5A-N2A with sigma of 0.02 C5-C1R \\sim C5A-C1Z with sigma of 0.02 C8-C9 \\sim C8A-C9A with sigma of 0.02 C8-C1U \\sim C8A-C22 with sigma of 0.02 C9-C1Q \\sim C9A-C17 with sigma of 0.02 C9-C1V \\sim C9A-C23 with sigma of 0.02 C1Q-N2 \\sim C17-N2A with sigma of 0.02 C1Q-C1Y \\sim C17-C26 with sigma of 0.02 C1R-C1S \\sim C1Z-C20 with sigma of 0.02 C1S-C1T \\sim C20-C21 with sigma of 0.02 C1T-C1U \\sim C21-C22 with sigma of 0.02 C1V-C1W \\sim C23-C24 with sigma of 0.02 C1W-C1X \\sim C24-C25 with sigma of 0.02 C1X-C1Y \\sim C25-C26 with sigma of 0.02 C016-C5 \\sim C016-C5A with sigma of 0.04 C016-C1Q \\sim C016-C17 with sigma of 0.04 C5-C9 \\sim C5A-C9A with sigma of 0.04 C5-C1Q \\sim C5A-C17 with sigma of 0.04 C5-C1S \\sim C5A-C20 with sigma of 0.04 C5-C1U \\sim C5A-C22 with sigma of 0.04 C8-C1Q \\sim C8A-C17 with sigma of 0.04 C8-N2 \\sim C8A-N2A with sigma of 0.04 C8-C1R \\sim C8A-C1Z with sigma of 0.04 C8-C1T \\sim C8A-C21 with sigma of 0.04 C8-C1V \\sim C8A-C23 with sigma of 0.04 C9-N2 \\sim C9A-N2A with sigma of 0.04 C9-C1U \\sim C9A-C22 with sigma of 0.04 C9-C1W \\sim C9A-C24 with sigma of 0.04 C9-C1Y \\sim C9A-C26 with sigma of 0.04 C1Q-C1V \\sim C17-C23 with sigma of 0.04 C1Q-C1X \\sim C17-C25 with sigma of 0.04 N2-C1R \\sim N2A-C1Z with sigma of 0.04 N2-C1Y \\sim N2A-C26 with sigma of 0.04 C1R-C1T \\sim C1Z-C21 with sigma of 0.04 C1S-C1U \\sim C20-C22 with sigma of 0.04 C1V-C1X \\sim C23-C25 with sigma of 0.04 C1W-C1Y \\sim C24-C26 with sigma of 0.04 C01S-N4 \\sim C01S-N4A with sigma of 0.02 C2J-C2K \\sim C34-C35 with sigma of 0.02 C2J-N4 \\sim C34-N4A with sigma of 0.02 C2J-C2N \\sim C34-C38 with sigma of 0.02 C2K-C2L \\sim C35-C36 with sigma of 0.02 C2K-C2Q \\sim C35-C3B with sigma of 0.02 C2L-C2M \\sim C36-C37 with sigma of 0.02 C2L-C2R \\sim C36-C3C with sigma of 0.02 C2M-N4 \\sim C37-N4A with sigma of 0.02 C2M-C2U \\sim C37-C3F with sigma of 0.02 C2N-C2O \\sim C38-C39 with sigma of 0.02 C2O-C2P \\sim C39-C3A with sigma of 0.02 C2P-C2Q \\sim C3A-C3B with sigma of 0.02 C2R-C2S \\sim C3C-C3D with sigma of 0.02 C2S-C2T \\sim C3D-C3E with sigma of 0.02 C2T-C2U \\sim C3E-C3F with sigma of 0.02 C01S-C2J \\sim C01S-C34 with sigma of 0.04 C01S-C2M \\sim C01S-C37 with sigma of 0.04 C2J-C2L \\sim C34-C36 with sigma of 0.04 C2J-C2M \\sim C34-C37 with sigma of 0.04 C2J-C2O \\sim C34-C39 with sigma of 0.04 C2J-C2Q \\sim C34-C3B with sigma of 0.04 C2K-C2M \\sim C35-C37 with sigma of 0.04 C2K-N4 \\sim C35-N4A with sigma of 0.04 C2K-C2N \\sim C35-C38 with sigma of 0.04 C2K-C2P \\sim C35-C3A with sigma of 0.04 C2K-C2R \\sim C35-C3C with sigma of 0.04 C2L-N4 \\sim C36-N4A with sigma of 0.04 C2L-C2Q \\sim C36-C3B with sigma of 0.04 C2L-C2S \\sim C36-C3D with sigma of 0.04 C2L-C2U \\sim C36-C3F with sigma of 0.04 C2M-C2R \\sim C37-C3C with sigma of 0.04 C2M-C2T \\sim C37-C3E with sigma of 0.04 N4-C2N \\sim N4A-C38 with sigma of 0.04 N4-C2U \\sim N4A-C3F with sigma of 0.04 C2N-C2P \\sim C38-C3A with sigma of 0.04 C2O-C2Q \\sim C39-C3B with sigma of 0.04 C2R-C2T \\sim C3C-C3E with sigma of 0.04 C2S-C2U \\sim C3D-C3F with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C1P \\sim C1E \\sim C1F \\sim N1 \\sim C1I \\sim C1G \\sim C1L \\sim C1H \\sim C1J \\sim C1M \\sim C1K \\sim C1N \\sim C1O: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N6 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C1D \\sim C1C \\sim C1B \\sim C1A \\sim C18 \\sim C16 \\sim C15 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C5 \\sim C8 \\sim C9 \\sim C1Q \\sim N2 \\sim C1R \\sim C1S \\sim C1T \\sim C1U \\sim C1V \\sim C1W \\sim C1X \\sim C1Y \\sim C5A \\sim C8A \\sim C9A \\sim C17 \\sim N2A \\sim C1Z \\sim C20 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C6 \\sim C7 \\sim C19 \\sim C2V \\sim N5 \\sim C2W \\sim C2X \\sim C2Y \\sim C2Z \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N3 \\sim C2A \\sim C2I \\sim C2H \\sim C2F \\sim C2G \\sim C29 \\sim C28 \\sim C27 \\sim C2B \\sim C2C \\sim C2D \\sim C2E: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C2J \\sim C2K \\sim C2L \\sim C2M \\sim N4 \\sim C2N \\sim C2O \\sim C2P \\sim C2Q \\sim C2R \\sim C2S \\sim C2T \\sim C2U \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim N4A \\sim C38 \\sim C39 \\sim C3A \\sim C3B \\sim C3C \\sim C3D \\sim C3E \\sim C3F: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C3G \\sim C3H \\sim C3I \\sim C3J \\sim N7 \\sim C3K \\sim C3L \\sim C3M \\sim C3N \\sim C3O \\sim C3P \\sim C3Q \\sim C3R: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C3S \\sim C3T \\sim C3U \\sim C3V \\sim N8 \\sim C3W \\sim C3X \\sim C3Y \\sim C3Z \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C5A)=Sof(C8A)=Sof(C9A)=Sof(C17)=Sof(N2A)=Sof(C1Z)=Sof(H1Z)=Sof(C20)= Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)= Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=1-FVAR(1) Sof(C5)=Sof(C8)=Sof(C9)=Sof(C1Q)=Sof(N2)=Sof(C1R)=Sof(H1R)=Sof(C1S)=Sof(H1S)= Sof(C1T)=Sof(H1T)=Sof(C1U)=Sof(H1U)=Sof(C1V)=Sof(H1V)=Sof(C1W)=Sof(H1W)= Sof(C1X)=Sof(H1X)=Sof(C1Y)=Sof(H1Y)=FVAR(1) Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(N4A)=Sof(C38)=Sof(H38)=Sof(C39)= Sof(H39)=Sof(C3A)=Sof(H3A)=Sof(C3B)=Sof(H3B)=Sof(C3C)=Sof(H3C)=Sof(C3D)= Sof(H3D)=Sof(C3E)=Sof(H3E)=Sof(C3F)=Sof(H3F)=1-FVAR(2) Sof(C2J)=Sof(C2K)=Sof(C2L)=Sof(C2M)=Sof(N4)=Sof(C2N)=Sof(H2N)=Sof(C2O)= Sof(H2O)=Sof(C2P)=Sof(H2P)=Sof(C2Q)=Sof(H2Q)=Sof(C2R)=Sof(H2R)=Sof(C2S)= Sof(H2S)=Sof(C2T)=Sof(H2T)=Sof(C2U)=Sof(H2U)=FVAR(2) Fixed Sof: C10(0.5) C11(0.5) C12(0.5) C13(0.5) N6(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) C18(0.5) H18(0.5) C1A(0.5) H1A(0.5) C1B(0.5) C1C(0.5) H1C(0.5) C1D(0.5) H1D(0.5) C1E(0.5) C1F(0.5) C1G(0.5) C1H(0.5) N1(0.5) C1I(0.5) H1I(0.5) C1J(0.5) H1J(0.5) C1K(0.5) C1L(0.5) H1L(0.5) C1M(0.5) H1M(0.5) C1N(0.5) C1O(0.5) H1O(0.5) C1P(0.5) H1P(0.5) C27(0.5) C28(0.5) C29(0.5) C2A(0.5) N3(0.5) C2B(0.5) H2B(0.5) C2C(0.5) H2C(0.5) C2D(0.5) H2D(0.5) C2E(0.5) H2E(0.5) C2F(0.5) H2F(0.5) C2G(0.5) H2G(0.5) C2H(0.5) H2H(0.5) C2I(0.5) H2I(0.5) C6(0.5) C7(0.5) C19(0.5) C2V(0.5) N5(0.5) C2W(0.5) H2W(0.5) C2X(0.5) H2X(0.5) C2Y(0.5) H2Y(0.5) C2Z(0.5) H2Z(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5) C3G(0.5) C3H(0.5) C3I(0.5) C3J(0.5) N7(0.5) C3K(0.5) H3K(0.5) C3L(0.5) H3L(0.5) C3M(0.5) H3M(0.5) C3N(0.5) H3N(0.5) C3O(0.5) H3O(0.5) C3P(0.5) H3P(0.5) C3Q(0.5) H3Q(0.5) C3R(0.5) H3R(0.5) C3S(0.5) C3T(0.5) C3U(0.5) C3V(0.5) N8(0.5) C3W(0.5) H3W(0.5) C3X(0.5) H3X(0.5) C3Y(0.5) H3Y(0.5) C3Z(0.5) H3Z(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) 6.a Free rotating group: C10(C11,C12,C13,N6,C14,C15,C16,C18,C1A,C1B,C1C,C1D), C1E(C1F,C1G,C1H,N1,C1I, C1J,C1K,C1L,C1M,C1N,C1O,C1P), C5(C8,C9,C1Q,N2,C1R,C1S,C1T,C1U,C1V,C1W,C1X,C1Y), C5A(C8A,C9A,C17,N2A,C1Z,C20,C21,C22,C23,C24,C25,C26), C27(C28,C29,C2A,N3,C2B, C2C,C2D,C2E,C2F,C2G,C2H,C2I), C2J(C2K,C2L,C2M,N4,C2N,C2O,C2P,C2Q,C2R,C2S,C2T, C2U), C6(C7,C19,C2V,N5,C2W,C2X,C2Y,C2Z,C30,C31,C32,C33), C34(C35,C36,C37,N4A, C38,C39,C3A,C3B,C3C,C3D,C3E,C3F), C3G(C3H,C3I,C3J,N7,C3K,C3L,C3M,C3N,C3O,C3P, C3Q,C3R), C3S(C3T,C3U,C3V,N8,C3W,C3X,C3Y,C3Z,C40,C41,C42,C43) 6.b Aromatic/amide H refined with riding coordinates: C00A(H00A), C00B(H00B), C1(H1), C2(H2), C00R(H00R), C00U(H00U), C00V(H00V), C00Z(H00Z), C010(H010), C012(H012), C015(H015), C017(H017), C018(H018), C019(H019), C01C(H01C), C01F(H01F), C01G(H01G), C01L(H01L), C01M(H01M), C01N(H01N), C01Q(H01Q), C01T(H01T), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C023(H023), C024(H024), C025(H025), C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02E(H02E), C02F(H02F), C02J(H02J), C02M(H02M), C02N(H02N), C02O(H02O), C02R(H02R), C02W(H02W), C02X(H02X), C031(H031), C14(H14), C15(H15), C18(H18), C1A(H1A), C1C(H1C), C1D(H1D), C1I(H1I), C1J(H1J), C1L(H1L), C1M(H1M), C1O(H1O), C1P(H1P), C1R(H1R), C1S(H1S), C1T(H1T), C1U(H1U), C1V(H1V), C1W(H1W), C1X(H1X), C1Y(H1Y), C1Z(H1Z), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F), C2G(H2G), C2H(H2H), C2I(H2I), C2N(H2N), C2O(H2O), C2P(H2P), C2Q(H2Q), C2R(H2R), C2S(H2S), C2T(H2T), C2U(H2U), C2W(H2W), C2X(H2X), C2Y(H2Y), C2Z(H2Z), C30(H30), C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C3A(H3A), C3B(H3B), C3C(H3C), C3D(H3D), C3E(H3E), C3F(H3F), C3K(H3K), C3L(H3L), C3M(H3M), C3N(H3N), C3O(H3O), C3P(H3P), C3Q(H3Q), C3R(H3R), C3W(H3W), C3X(H3X), C3Y(H3Y), C3Z(H3Z), C40(H40), C41(H41), C42(H42), C43(H43) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL exp_9721_a.res in C2/c exp_9721.res created by SHELXL-2018/3 at 09:52:24 on 06-Aug-2024 REM Old TITL exp_9721_a.res in Cc REM SHELXT solution in C2/c: R1 0.376, Rweak 0.153, Alpha 0.215 REM 1.151 for 177 systematic absences, Orientation as input REM Formula found by SHELXT: C206 N61 CELL 0.0251 37.701 37.0362 18.2068 90 94.552 90 ZERR 4 0.1618 0.1328 0.1023 0 0.073 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C 0.136 0.373 0.548 3.281 1.227 13.046 0.597 41.02 0 0 0 0 0.75 12.011 SFAC H 0.037 0.561 0.127 3.791 0.236 13.556 0.129 37.723 0 0 0 0 0.32 1.008 SFAC N 0.137 0.329 0.534 2.673 1.086 10.316 0.455 32.763 0 0 0 0 0.71 14.007 UNIT 1092 648 96 SIMU 0.01 0.02 2 C1P C1E C1F N1 C1I C1G C1L C1H C1J C1M C1K C1N C1O SIMU 0.01 0.02 2 N6 C10 C11 C12 C13 C1D C1C C1B C1A C18 C16 C15 C14 SADI C016 N2 C016 N2A SADI C5 C8 C5A C8A SADI C5 N2 C5A N2A SADI C5 C1R C5A C1Z SADI C8 C9 C8A C9A SADI C8 C1U C8A C22 SADI C9 C1Q C9A C17 SADI C9 C1V C9A C23 SADI C1Q N2 C17 N2A SADI C1Q C1Y C17 C26 SADI C1R C1S C1Z C20 SADI C1S C1T C20 C21 SADI C1T C1U C21 C22 SADI C1V C1W C23 C24 SADI C1W C1X C24 C25 SADI C1X C1Y C25 C26 SADI 0.04 C016 C5 C016 C5A SADI 0.04 C016 C1Q C016 C17 SADI 0.04 C5 C9 C5A C9A SADI 0.04 C5 C1Q C5A C17 SADI 0.04 C5 C1S C5A C20 SADI 0.04 C5 C1U C5A C22 SADI 0.04 C8 C1Q C8A C17 SADI 0.04 C8 N2 C8A N2A SADI 0.04 C8 C1R C8A C1Z SADI 0.04 C8 C1T C8A C21 SADI 0.04 C8 C1V C8A C23 SADI 0.04 C9 N2 C9A N2A SADI 0.04 C9 C1U C9A C22 SADI 0.04 C9 C1W C9A C24 SADI 0.04 C9 C1Y C9A C26 SADI 0.04 C1Q C1V C17 C23 SADI 0.04 C1Q C1X C17 C25 SADI 0.04 N2 C1R N2A C1Z SADI 0.04 N2 C1Y N2A C26 SADI 0.04 C1R C1T C1Z C21 SADI 0.04 C1S C1U C20 C22 SADI 0.04 C1V C1X C23 C25 SADI 0.04 C1W C1Y C24 C26 SIMU 0.01 0.02 2 C5 C8 C9 C1Q N2 C1R C1S C1T C1U C1V C1W C1X C1Y C5A C8A = C9A C17 N2A C1Z C20 C22 C23 C24 C25 C26 C21 SIMU 0.01 0.02 2 C6 C7 C19 C2V N5 C2W C2X C2Y C2Z C30 C31 C32 C33 SIMU 0.01 0.02 2 N3 C2A C2I C2H C2F C2G C29 C28 C27 C2B C2C C2D C2E SADI C01S N4 C01S N4A SADI C2J C2K C34 C35 SADI C2J N4 C34 N4A SADI C2J C2N C34 C38 SADI C2K C2L C35 C36 SADI C2K C2Q C35 C3B SADI C2L C2M C36 C37 SADI C2L C2R C36 C3C SADI C2M N4 C37 N4A SADI C2M C2U C37 C3F SADI C2N C2O C38 C39 SADI C2O C2P C39 C3A SADI C2P C2Q C3A C3B SADI C2R C2S C3C C3D SADI C2S C2T C3D C3E SADI C2T C2U C3E C3F SADI 0.04 C01S C2J C01S C34 SADI 0.04 C01S C2M C01S C37 SADI 0.04 C2J C2L C34 C36 SADI 0.04 C2J C2M C34 C37 SADI 0.04 C2J C2O C34 C39 SADI 0.04 C2J C2Q C34 C3B SADI 0.04 C2K C2M C35 C37 SADI 0.04 C2K N4 C35 N4A SADI 0.04 C2K C2N C35 C38 SADI 0.04 C2K C2P C35 C3A SADI 0.04 C2K C2R C35 C3C SADI 0.04 C2L N4 C36 N4A SADI 0.04 C2L C2Q C36 C3B SADI 0.04 C2L C2S C36 C3D SADI 0.04 C2L C2U C36 C3F SADI 0.04 C2M C2R C37 C3C SADI 0.04 C2M C2T C37 C3E SADI 0.04 N4 C2N N4A C38 SADI 0.04 N4 C2U N4A C3F SADI 0.04 C2N C2P C38 C3A SADI 0.04 C2O C2Q C39 C3B SADI 0.04 C2R C2T C3C C3E SADI 0.04 C2S C2U C3D C3F SIMU 0.01 0.02 2 C2J C2K C2L C2M N4 C2N C2O C2P C2Q C2R C2S C2T C2U C34 C35 = C36 C37 N4A C38 C39 C3A C3B C3C C3D C3E C3F SIMU 0.01 0.02 2 C3G C3H C3I C3J N7 C3K C3L C3M C3N C3O C3P C3Q C3R SIMU 0.01 0.02 2 C3S C3T C3U C3V N8 C3W C3X C3Y C3Z C40 C41 C42 C43 RIGU L.S. 10 PLAN 20 CONF list 4 fmap 2 ACTA MORE -1 BOND $H ABIN REM REM REM WGHT 0.200000 FVAR 0.31266 0.56825 0.48421 N001 3 0.500000 0.470965 0.750000 10.50000 0.06122 0.02249 = 0.03836 0.00000 0.02196 0.00000 C002 1 0.500000 0.356192 0.750000 10.50000 0.03612 0.01560 = 0.07019 0.00000 -0.00889 0.00000 C003 1 0.491802 0.492120 0.808157 11.00000 0.05899 0.01703 = 0.03426 0.00346 0.01427 0.00629 C004 1 0.500000 0.314479 0.750000 10.50000 0.03298 0.01701 = 0.04199 0.00000 -0.00324 0.00000 C005 1 0.473243 0.261980 0.715690 11.00000 0.03051 0.02083 = 0.04611 -0.00602 -0.01450 0.00180 C006 1 0.493816 0.528865 0.787438 11.00000 0.09102 0.01740 = 0.02453 -0.00413 0.01903 -0.00677 N007 3 0.472561 0.298988 0.712204 11.00000 0.03768 0.02030 = 0.05827 -0.00034 -0.01642 0.00261 C008 1 0.500000 0.432670 0.750000 10.50000 0.04861 0.02634 = 0.02929 0.00000 0.00752 0.00000 C009 1 0.473910 0.548151 0.902997 11.00000 0.05674 0.05478 = 0.03049 -0.01605 0.01309 -0.01429 C00A 1 0.471223 0.511188 0.922786 11.00000 0.07742 0.05871 = 0.02201 -0.00888 0.01137 -0.01151 AFIX 43 H00A 2 0.463278 0.505183 0.968288 11.00000 -1.20000 AFIX 0 C00B 1 0.480062 0.484412 0.876378 11.00000 0.07964 0.02932 = 0.03088 0.01086 0.02048 -0.00473 AFIX 43 H00B 2 0.478157 0.460461 0.890895 11.00000 -1.20000 AFIX 0 C1 1 0.474042 0.374866 0.710294 11.00000 0.05876 0.02206 = 0.06040 -0.01242 -0.03637 0.00161 AFIX 43 H1 2 0.455940 0.362229 0.683821 11.00000 -1.20000 AFIX 0 C4 1 0.444132 0.242867 0.676634 11.00000 0.04582 0.02153 = 0.05796 0.00974 -0.03004 -0.00655 N00E 3 0.500000 0.245181 0.750000 10.50000 0.04022 0.01262 = 0.05780 0.00000 -0.02327 0.00000 C3 1 0.383955 0.207100 0.608061 11.00000 0.04129 0.03636 = 0.07815 -0.01235 -0.01767 -0.00898 C00G 1 0.314551 0.161408 0.490866 11.00000 0.04986 0.06915 = 0.05099 -0.01490 -0.00742 -0.03495 C00H 1 0.320935 0.186926 0.604421 11.00000 0.04328 0.04355 = 0.04934 -0.00574 -0.00632 -0.00652 N00I 3 0.353935 0.189118 0.576563 11.00000 0.04374 0.05252 = 0.05667 -0.01385 -0.01028 -0.01570 C00J 1 0.350386 0.174147 0.505879 11.00000 0.03857 0.04821 = 0.05654 -0.01037 0.00087 -0.01395 N00K 3 0.216342 0.167821 0.665757 11.00000 0.06395 0.05729 = 0.12333 0.01966 0.04414 0.00035 C00L 1 0.432627 0.585173 0.972934 11.00000 0.06068 0.05361 = 0.04958 -0.02557 0.01917 -0.01756 C2 1 0.473865 0.412390 0.708252 11.00000 0.08402 0.02520 = 0.07584 -0.00314 -0.04541 0.00906 AFIX 43 H2 2 0.456256 0.424324 0.678926 11.00000 -1.20000 AFIX 0 C00N 1 0.203550 0.134060 0.679175 11.00000 0.05308 0.06566 = 0.05861 0.01872 0.00259 -0.00995 C00O 1 0.296462 0.170269 0.555328 11.00000 0.04195 0.06148 = 0.04724 0.01106 -0.01055 -0.00621 N00P 3 0.466946 0.575913 0.952229 11.00000 0.05606 0.06439 = 0.04510 -0.02159 0.01153 -0.00810 C00Q 1 0.491498 0.600884 0.977858 11.00000 0.06498 0.06485 = 0.04525 -0.02159 0.01696 -0.01283 C00R 1 0.485012 0.556010 0.834796 11.00000 0.11275 0.02159 = 0.05063 -0.00202 0.03705 -0.00100 AFIX 43 H00R 2 0.486636 0.579982 0.820231 11.00000 -1.20000 AFIX 0 C00S 1 0.435316 0.618194 1.014039 11.00000 0.06999 0.03697 = 0.04472 -0.01003 0.00880 -0.00452 C00T 1 0.190857 0.193419 0.677995 11.00000 0.05098 0.06439 = 0.09717 0.01709 0.01360 0.00554 C00U 1 0.405331 0.631294 1.044065 11.00000 0.06976 0.05550 = 0.04540 -0.02196 0.00427 -0.00081 AFIX 43 H00U 2 0.407092 0.651579 1.074243 11.00000 -1.20000 AFIX 0 C00V 1 0.493315 0.656445 1.052849 11.00000 0.09953 0.06248 = 0.04286 -0.03213 0.01309 -0.02856 AFIX 43 H00V 2 0.481983 0.674139 1.078672 11.00000 -1.20000 AFIX 0 C00W 1 0.168334 0.138043 0.698554 11.00000 0.05153 0.08096 = 0.07130 0.01791 0.01121 -0.01592 C00X 1 0.373040 0.614698 1.029818 11.00000 0.06958 0.05361 = 0.06250 -0.01988 0.01098 -0.00421 C00Y 1 0.473093 0.628888 1.018952 11.00000 0.07684 0.06118 = 0.02699 -0.01542 0.00760 -0.01492 C00Z 1 0.311751 0.198988 0.675389 11.00000 0.06980 0.09410 = 0.06185 -0.03379 0.00945 -0.03510 AFIX 43 H00Z 2 0.328509 0.210147 0.708098 11.00000 -1.20000 AFIX 0 C010 1 0.376082 0.169104 0.456162 11.00000 0.04393 0.09070 = 0.07760 -0.03134 0.01375 -0.02980 AFIX 43 H010 2 0.399378 0.177049 0.465963 11.00000 -1.20000 AFIX 0 N011 3 0.342080 0.626301 1.064738 11.00000 0.04667 0.07913 = 0.05840 -0.01225 -0.01368 0.01302 C012 1 0.401178 0.568143 0.958818 11.00000 0.06382 0.06262 = 0.08005 -0.03553 0.02282 -0.01842 AFIX 43 H012 2 0.399625 0.546918 0.931457 11.00000 -1.20000 AFIX 0 C015 1 0.371841 0.582882 0.985710 11.00000 0.05849 0.06751 = 0.09673 -0.03283 0.02361 -0.02299 AFIX 43 H015 2 0.349977 0.571684 0.974818 11.00000 -1.20000 AFIX 0 C016 1 0.529480 0.658373 1.049421 11.00000 0.09638 0.07136 = 0.06591 -0.00203 0.00477 -0.02098 C017 1 0.304602 0.145284 0.425966 11.00000 0.06462 0.14757 = 0.04471 -0.02553 -0.00674 -0.07153 AFIX 43 H017 2 0.281074 0.138458 0.414500 11.00000 -1.20000 AFIX 0 C018 1 0.261115 0.164318 0.574206 11.00000 0.04378 0.07876 = 0.07987 -0.00606 0.00357 -0.01071 AFIX 43 H018 2 0.244362 0.153600 0.540828 11.00000 -1.20000 AFIX 0 C019 1 0.528494 0.602453 0.977036 11.00000 0.07003 0.10744 = 0.06587 -0.04815 0.02529 -0.02750 AFIX 43 H019 2 0.540498 0.583564 0.956233 11.00000 -1.20000 AFIX 0 C01A 1 0.142506 0.009982 0.692872 11.00000 0.08956 0.06018 = 0.06459 0.01820 0.00057 -0.00794 C01B 1 0.251992 0.174893 0.643983 11.00000 0.05512 0.03653 = 0.07961 0.01335 0.02185 -0.00139 C01C 1 0.201225 0.070387 0.695143 11.00000 0.10219 0.05574 = 0.08492 0.01577 0.02434 -0.00666 AFIX 43 H01C 2 0.211463 0.047585 0.693479 11.00000 -1.20000 AFIX 0 C01D 1 0.325616 0.660093 1.058404 11.00000 0.06830 0.07731 = 0.08106 -0.03220 -0.02054 0.01382 C01E 1 0.129231 0.038930 0.797709 11.00000 0.12392 0.07876 = 0.07314 0.00164 0.02517 -0.04120 C01F 1 0.331450 0.689238 1.011830 11.00000 0.09789 0.05574 = 0.15508 -0.02593 -0.01343 -0.01049 AFIX 43 H01F 2 0.349039 0.687229 0.979026 11.00000 -1.20000 AFIX 0 C01G 1 0.384124 0.243107 0.615397 11.00000 0.08536 0.03488 = 0.20278 0.01891 -0.09912 -0.02630 AFIX 43 H01G 2 0.364150 0.256152 0.597794 11.00000 -1.20000 AFIX 0 N01H 3 0.147079 0.041864 0.734984 11.00000 0.10431 0.08343 = 0.07193 0.00138 0.01221 -0.03460 C01I 1 0.159906 0.174532 0.694169 11.00000 0.05591 0.08872 = 0.07206 0.02168 0.01610 -0.00003 C01J 1 0.117563 -0.011849 0.726143 11.00000 0.08643 0.05866 = 0.08110 0.02886 -0.01038 -0.01649 C01K 1 0.109832 0.005705 0.794383 11.00000 0.07116 0.08258 = 0.08437 0.01745 -0.00508 -0.02811 C01L 1 0.547571 0.631627 1.006639 11.00000 0.09173 0.09006 = 0.06708 -0.01088 0.02815 -0.04244 AFIX 43 H01L 2 0.571585 0.634193 0.999422 11.00000 -1.20000 AFIX 0 C01M 1 0.413198 0.261480 0.648452 11.00000 0.07397 0.02823 = 0.20546 0.02956 -0.10388 -0.01440 AFIX 43 H01M 2 0.412361 0.286504 0.652181 11.00000 -1.20000 AFIX 0 C01N 1 0.442410 0.206549 0.669305 11.00000 0.06817 0.02578 = 0.20184 0.01116 -0.08940 -0.00174 AFIX 43 H01N 2 0.461561 0.192966 0.689269 11.00000 -1.20000 AFIX 0 C01Q 1 0.149950 0.106451 0.713655 11.00000 0.08601 0.08210 = 0.06788 -0.00752 0.04362 -0.03254 AFIX 43 H01Q 2 0.126150 0.108251 0.723243 11.00000 -1.20000 AFIX 0 C01R 1 0.165105 0.073662 0.714933 11.00000 0.08874 0.08232 = 0.05215 0.00028 0.01221 -0.02739 C01S 1 0.129081 0.233198 0.699958 11.00000 0.11754 0.12182 = 0.09131 0.02498 0.05652 0.02799 C01T 1 0.129928 0.195742 0.708710 11.00000 0.06639 0.12387 = 0.07504 0.02176 0.02749 0.01585 AFIX 43 H01T 2 0.110020 0.184230 0.724730 11.00000 -1.20000 AFIX 0 C01U 1 0.325066 0.606989 1.116194 11.00000 0.06226 0.13263 = 0.07222 0.02775 0.00793 0.05100 C01W 1 0.298284 0.661537 1.105799 11.00000 0.09410 0.15668 = 0.05729 -0.03429 -0.01589 0.06235 C01X 1 0.221201 0.100534 0.678435 11.00000 0.06368 0.06197 = 0.11675 0.02205 0.00510 -0.00976 AFIX 43 H01X 2 0.244800 0.098637 0.667440 11.00000 -1.20000 AFIX 0 C01Y 1 0.190953 0.230899 0.669419 11.00000 0.10686 0.07834 = 0.19068 0.05852 0.06909 0.03075 AFIX 43 H01Y 2 0.211013 0.243407 0.656996 11.00000 -1.20000 AFIX 0 C01Z 1 0.414136 0.188543 0.634220 11.00000 0.07149 0.03436 = 0.23085 -0.01702 -0.07948 -0.01148 AFIX 43 H01Z 2 0.415292 0.163659 0.627997 11.00000 -1.20000 AFIX 0 C020 1 0.278631 0.695312 1.110466 11.00000 0.10068 0.15564 = 0.10982 -0.06627 -0.03087 0.05286 AFIX 43 H020 2 0.261987 0.698961 1.144796 11.00000 -1.20000 AFIX 0 C023 1 0.088131 -0.002443 0.849536 11.00000 0.11208 0.08877 = 0.14226 0.01475 0.03835 -0.05319 AFIX 43 H023 2 0.073626 -0.022786 0.847650 11.00000 -1.20000 AFIX 0 C024 1 0.155797 0.000060 0.627050 11.00000 0.15992 0.06878 = 0.07765 0.00818 0.01960 -0.00665 AFIX 43 H024 2 0.171226 0.015032 0.603751 11.00000 -1.20000 AFIX 0 C025 1 0.364709 0.151122 0.389554 11.00000 0.06927 0.15713 = 0.07316 -0.04735 0.02518 -0.05348 AFIX 43 H025 2 0.380967 0.147560 0.354404 11.00000 -1.20000 AFIX 0 C028 1 0.330171 0.572134 1.138611 11.00000 0.07483 0.13191 = 0.12495 0.04344 0.04806 0.03110 AFIX 43 H028 2 0.345695 0.557400 1.115009 11.00000 -1.20000 AFIX 0 C029 1 0.277506 0.193569 0.693571 11.00000 0.08077 0.08598 = 0.08270 -0.01285 0.03665 -0.02522 AFIX 43 H029 2 0.270670 0.202044 0.738414 11.00000 -1.20000 AFIX 0 C02A 1 0.299672 0.629845 1.143987 11.00000 0.06242 0.19007 = 0.05947 -0.00320 -0.00831 0.06328 C02B 1 0.312570 0.720007 1.012780 11.00000 0.06497 0.07751 = 0.19468 -0.00886 -0.04963 0.00074 AFIX 43 H02B 2 0.316878 0.739519 0.982590 11.00000 -1.20000 AFIX 0 C02C 1 0.127289 0.064233 0.855073 11.00000 0.24200 0.09114 = 0.09201 -0.00488 0.07934 -0.05902 AFIX 43 H02C 2 0.138131 0.086755 0.853809 11.00000 -1.20000 AFIX 0 C02E 1 0.108834 0.053899 0.911765 11.00000 0.20254 0.11855 = 0.10075 -0.01767 0.07368 -0.08262 AFIX 43 H02E 2 0.109254 0.068457 0.953445 11.00000 -1.20000 AFIX 0 C02F 1 0.286317 0.720694 1.061660 11.00000 0.07276 0.13612 = 0.19011 -0.04555 -0.05531 0.03632 AFIX 43 H02F 2 0.272235 0.741334 1.060547 11.00000 -1.20000 AFIX 0 C02J 1 0.145114 -0.033412 0.596856 11.00000 0.15435 0.09732 = 0.09065 -0.01444 -0.00947 -0.01362 AFIX 43 H02J 2 0.154262 -0.040698 0.553271 11.00000 -1.20000 AFIX 0 C02K 1 0.330872 0.138950 0.375471 11.00000 0.09412 0.18008 = 0.05803 -0.05762 0.00578 -0.07897 C02M 1 0.158905 0.248466 0.680720 11.00000 0.14275 0.10688 = 0.16621 0.08102 0.11162 0.06504 AFIX 43 H02M 2 0.158449 0.273364 0.674081 11.00000 -1.20000 AFIX 0 C02N 1 0.108254 -0.044622 0.695225 11.00000 0.15408 0.06076 = 0.19268 -0.01442 0.05135 -0.03475 AFIX 43 H02N 2 0.092813 -0.059556 0.718578 11.00000 -1.20000 AFIX 0 C02O 1 0.089340 0.022421 0.909961 11.00000 0.12373 0.09850 = 0.14636 0.01480 0.06785 -0.03250 AFIX 43 H02O 2 0.076335 0.017047 0.949884 11.00000 -1.20000 AFIX 0 C02R 1 0.121500 -0.056204 0.629011 11.00000 0.15251 0.07784 = 0.19659 -0.03931 0.03214 -0.02472 AFIX 43 H02R 2 0.114721 -0.078212 0.607667 11.00000 -1.20000 AFIX 0 C02W 1 0.311974 0.558175 1.197686 11.00000 0.08365 0.30676 = 0.21185 0.18230 0.07496 0.08195 AFIX 43 H02W 2 0.317437 0.535819 1.218928 11.00000 -1.20000 AFIX 0 C02X 1 0.276455 0.612832 1.199045 11.00000 0.09480 0.34117 = 0.09101 0.06898 0.02615 0.10041 AFIX 43 H02X 2 0.256970 0.624626 1.216239 11.00000 -1.20000 AFIX 0 C031 1 0.286225 0.579588 1.220840 11.00000 0.08967 0.40135 = 0.17645 0.18537 0.08343 0.10683 AFIX 43 H031 2 0.273318 0.569774 1.257459 11.00000 -1.20000 AFIX 6 PART -1 C10 1 0.297655 0.155653 0.238000 10.50000 0.10150 0.05379 = 0.04924 -0.01816 -0.01768 -0.01545 C11 1 0.292536 0.132947 0.176451 10.50000 0.10425 0.06402 = 0.05013 -0.02326 -0.01518 -0.00929 C12 1 0.305645 0.097776 0.198705 10.50000 0.12133 0.07018 = 0.05424 -0.02768 -0.02458 0.00383 C13 1 0.318337 0.100295 0.273034 10.50000 0.12166 0.06449 = 0.05795 -0.02343 -0.02834 0.00322 N6 3 0.313428 0.135572 0.296376 10.50000 0.10729 0.05449 = 0.05382 -0.01574 -0.01707 -0.00981 C14 1 0.287252 0.192233 0.234282 10.50000 0.10122 0.05575 = 0.04840 -0.01457 -0.01534 -0.01229 AFIX 43 H14 2 0.290653 0.207311 0.275079 10.50000 -1.20000 AFIX 5 C15 1 0.271780 0.204885 0.167630 10.50000 0.10238 0.06012 = 0.05257 -0.00864 -0.01502 -0.01339 AFIX 43 H15 2 0.264592 0.228874 0.163692 10.50000 -1.20000 AFIX 5 C16 1 0.266701 0.181977 0.105372 10.50000 0.10034 0.07247 = 0.05468 -0.01522 -0.01720 -0.01095 C18 1 0.276884 0.146017 0.108767 10.50000 0.09763 0.06849 = 0.05049 -0.02408 -0.01721 -0.01518 AFIX 43 H18 2 0.273505 0.131040 0.067810 10.50000 -1.20000 AFIX 5 C1A 1 0.307088 0.064893 0.160148 10.50000 0.14221 0.08131 = 0.06861 -0.03411 -0.03655 0.01961 AFIX 43 H1A 2 0.298757 0.063159 0.110811 10.50000 -1.20000 AFIX 5 C1B 1 0.321354 0.035230 0.198308 10.50000 0.15311 0.08486 = 0.07616 -0.03249 -0.03893 0.02721 C1C 1 0.334207 0.037769 0.273377 10.50000 0.14844 0.07985 = 0.07692 -0.03004 -0.03847 0.02912 AFIX 43 H1C 2 0.343668 0.017385 0.297480 10.50000 -1.20000 AFIX 5 C1D 1 0.332953 0.070042 0.311586 10.50000 0.13817 0.07336 = 0.06949 -0.02640 -0.03891 0.02088 AFIX 43 H1D 2 0.341437 0.071699 0.360846 10.50000 -1.20000 AFIX 6 PART -2 C1E 1 0.313092 0.112767 0.253107 10.50000 0.14664 0.09501 = 0.06637 -0.02323 0.01168 -0.03822 C1F 1 0.302311 0.080583 0.217444 10.50000 0.15268 0.09604 = 0.07310 -0.02811 0.00964 -0.03271 C1G 1 0.310417 0.051579 0.268701 10.50000 0.14719 0.09194 = 0.08265 -0.02677 0.00629 -0.03093 C1H 1 0.325894 0.067090 0.333835 10.50000 0.14623 0.09675 = 0.07965 -0.01927 0.00299 -0.03274 N1 3 0.327438 0.104284 0.323753 10.50000 0.14367 0.09769 = 0.07318 -0.02134 0.00589 -0.03838 C1I 1 0.308515 0.146429 0.217379 10.50000 0.14644 0.09581 = 0.06860 -0.01782 0.01791 -0.04425 AFIX 43 H1I 2 0.315657 0.167788 0.241005 10.50000 -1.20000 AFIX 5 C1J 1 0.292994 0.146517 0.145810 10.50000 0.15518 0.10595 = 0.07131 -0.01088 0.01869 -0.04026 AFIX 43 H1J 2 0.289598 0.168348 0.121007 10.50000 -1.20000 AFIX 5 C1K 1 0.282195 0.113992 0.109677 10.50000 0.16163 0.10976 = 0.07739 -0.01089 0.00418 -0.03957 C1L 1 0.286661 0.080850 0.144543 10.50000 0.16037 0.10493 = 0.08021 -0.01969 0.00584 -0.03512 AFIX 43 H1L 2 0.279577 0.059538 0.120665 10.50000 -1.20000 AFIX 5 C1M 1 0.305287 0.013966 0.262885 10.50000 0.14789 0.09127 = 0.09576 -0.02611 -0.00292 -0.03003 AFIX 43 H1M 2 0.295097 0.003582 0.219731 10.50000 -1.20000 AFIX 5 C1N 1 0.315947 -0.007004 0.323673 10.50000 0.15384 0.08662 = 0.10149 -0.02342 -0.00612 -0.02602 C1O 1 0.331603 0.008668 0.389437 10.50000 0.15380 0.08728 = 0.09830 -0.01753 -0.00839 -0.03252 AFIX 43 H1O 2 0.338514 -0.006123 0.429308 10.50000 -1.20000 AFIX 5 C1P 1 0.336816 0.045631 0.395485 10.50000 0.15161 0.08998 = 0.08775 -0.01946 -0.00273 -0.03429 AFIX 43 H1P 2 0.347141 0.055901 0.438636 10.50000 -1.20000 AFIX 6 PART 1 C5 1 0.540516 0.725625 1.076293 21.00000 0.10354 0.07996 = 0.09586 -0.01068 -0.00314 -0.02909 C8 1 0.569543 0.744319 1.111000 21.00000 0.10802 0.08260 = 0.09995 -0.01183 -0.00443 -0.03205 C9 1 0.593053 0.717808 1.146310 21.00000 0.10214 0.08482 = 0.08863 -0.01485 -0.00004 -0.02987 C1Q 1 0.577509 0.683864 1.131991 21.00000 0.09579 0.08139 = 0.07910 -0.01158 0.00693 -0.02779 N2 3 0.545589 0.688919 1.089518 21.00000 0.09640 0.07769 = 0.07869 -0.00929 0.00424 -0.02873 C1R 1 0.512618 0.744097 1.036100 21.00000 0.11146 0.08323 = 0.11462 -0.00958 -0.00701 -0.02104 AFIX 43 H1R 2 0.493361 0.731710 1.013078 21.00000 -1.20000 AFIX 5 C1S 1 0.514928 0.781362 1.032142 21.00000 0.12500 0.08828 = 0.13795 -0.00582 -0.01515 -0.01841 AFIX 43 H1S 2 0.496917 0.794206 1.005852 21.00000 -1.20000 AFIX 5 C1T 1 0.544176 0.800296 1.067338 21.00000 0.12997 0.09050 = 0.14338 -0.00617 -0.01976 -0.02416 AFIX 43 H1T 2 0.544960 0.825329 1.063804 21.00000 -1.20000 AFIX 5 C1U 1 0.571664 0.782244 1.106961 21.00000 0.12101 0.08479 = 0.12060 -0.01129 -0.01836 -0.03539 AFIX 43 H1U 2 0.590833 0.794732 1.130066 21.00000 -1.20000 AFIX 5 C1V 1 0.625950 0.721073 1.188261 21.00000 0.10474 0.09303 = 0.09477 -0.01077 -0.00234 -0.03027 AFIX 43 H1V 2 0.636298 0.743542 1.197943 21.00000 -1.20000 AFIX 5 C1W 1 0.642342 0.689633 1.214585 21.00000 0.10500 0.09941 = 0.09005 -0.00874 -0.00126 -0.02546 AFIX 43 H1W 2 0.664101 0.691067 1.242314 21.00000 -1.20000 AFIX 5 C1X 1 0.626638 0.655360 1.200126 21.00000 0.10073 0.09531 = 0.08688 -0.00844 0.00449 -0.02105 AFIX 43 H1X 2 0.638288 0.634743 1.218532 21.00000 -1.20000 AFIX 5 C1Y 1 0.594251 0.651955 1.159085 21.00000 0.09625 0.08795 = 0.07808 -0.00989 0.00856 -0.02287 AFIX 43 H1Y 2 0.583930 0.629444 1.149747 21.00000 -1.20000 AFIX 6 PART 2 C5A 1 0.564435 0.714611 1.037474 -21.00000 0.10217 0.07991 = 0.09149 -0.00975 -0.00146 -0.02943 C8A 1 0.591922 0.732361 1.079544 -21.00000 0.10485 0.08090 = 0.09789 -0.01007 -0.00214 -0.03205 C9A 1 0.602966 0.709058 1.140404 -21.00000 0.10196 0.08545 = 0.08910 -0.01382 -0.00065 -0.02938 C17 1 0.581792 0.677896 1.133362 -21.00000 0.09668 0.08182 = 0.07986 -0.01187 0.00586 -0.02743 N2A 3 0.558441 0.681576 1.070728 -21.00000 0.09767 0.07911 = 0.08217 -0.01042 0.00265 -0.02772 C1Z 1 0.547902 0.730444 0.973131 -21.00000 0.10817 0.08280 = 0.10601 -0.00072 -0.00499 -0.02418 AFIX 43 H1Z 2 0.529673 0.718686 0.945210 -21.00000 -1.20000 AFIX 5 C20 1 0.559796 0.764135 0.953027 -21.00000 0.11716 0.08754 = 0.11785 0.00858 -0.01440 -0.02393 AFIX 43 H20 2 0.549400 0.775165 0.910758 -21.00000 -1.20000 AFIX 5 C21 1 0.587493 0.782114 0.995618 -21.00000 0.11947 0.08711 = 0.12240 0.00184 -0.01251 -0.02983 AFIX 43 H21 2 0.594883 0.804745 0.980795 -21.00000 -1.20000 AFIX 5 C22 1 0.603806 0.766682 1.058911 -21.00000 0.11365 0.08288 = 0.11075 -0.00738 -0.00860 -0.03478 AFIX 43 H22 2 0.621963 0.778568 1.086790 -21.00000 -1.20000 AFIX 5 C23 1 0.629346 0.712880 1.199160 -21.00000 0.10528 0.09322 = 0.09341 -0.01085 -0.00328 -0.03032 AFIX 43 H23 2 0.643394 0.733514 1.204040 -21.00000 -1.20000 AFIX 5 C24 1 0.633631 0.684821 1.249433 -21.00000 0.10387 0.09935 = 0.09112 -0.00697 0.00059 -0.02736 AFIX 43 H24 2 0.650909 0.686672 1.288644 -21.00000 -1.20000 AFIX 5 C25 1 0.612236 0.653368 1.242340 -21.00000 0.10197 0.09556 = 0.08591 -0.00639 0.00299 -0.02245 AFIX 43 H25 2 0.615741 0.634993 1.276969 -21.00000 -1.20000 AFIX 5 C26 1 0.586197 0.649476 1.184794 -21.00000 0.09686 0.08743 = 0.07980 -0.00969 0.00768 -0.02412 AFIX 43 H26 2 0.572123 0.628851 1.180250 -21.00000 -1.20000 AFIX 6 PART -1 C27 1 0.213422 0.186730 0.014024 10.50000 0.09169 0.11769 = 0.07031 -0.00536 -0.01471 0.00085 C28 1 0.206442 0.204701 -0.053389 10.50000 0.09474 0.11777 = 0.06952 -0.00754 -0.01854 0.00063 C29 1 0.237932 0.224846 -0.066866 10.50000 0.10345 0.11835 = 0.07230 0.00025 -0.02279 -0.00895 C2A 1 0.262993 0.218527 -0.007130 10.50000 0.09905 0.11475 = 0.07523 0.00476 -0.02068 -0.01012 N3 3 0.247827 0.195384 0.041762 10.50000 0.09607 0.11308 = 0.06812 0.00311 -0.01834 -0.00371 C2B 1 0.187640 0.164296 0.042791 10.50000 0.08638 0.12860 = 0.06901 -0.00889 -0.00971 0.00247 AFIX 43 H2B 2 0.192243 0.152375 0.087488 10.50000 -1.20000 AFIX 5 C2C 1 0.155216 0.160672 0.002030 10.50000 0.08547 0.13622 = 0.07740 -0.01385 -0.00866 0.00209 AFIX 43 H2C 2 0.137758 0.146002 0.019656 10.50000 -1.20000 AFIX 5 C2D 1 0.148136 0.178883 -0.065993 10.50000 0.08764 0.13509 = 0.08010 -0.01541 -0.01517 0.00621 AFIX 43 H2D 2 0.126098 0.175961 -0.092077 10.50000 -1.20000 AFIX 5 C2E 1 0.173358 0.200948 -0.094445 10.50000 0.09419 0.13007 = 0.07993 -0.00960 -0.02023 0.00442 AFIX 43 H2E 2 0.168622 0.212874 -0.139099 10.50000 -1.20000 AFIX 5 C2F 1 0.246032 0.247373 -0.125623 10.50000 0.11059 0.12317 = 0.08435 0.00627 -0.01717 -0.01037 AFIX 43 H2F 2 0.229456 0.251665 -0.165254 10.50000 -1.20000 AFIX 5 C2G 1 0.279566 0.262910 -0.122294 10.50000 0.11494 0.12870 = 0.09812 0.01375 -0.01619 -0.01603 AFIX 43 H2G 2 0.285580 0.277831 -0.160469 10.50000 -1.20000 AFIX 5 C2H 1 0.304879 0.256530 -0.061929 10.50000 0.11124 0.12754 = 0.10227 0.01558 -0.01746 -0.02269 AFIX 43 H2H 2 0.327164 0.267347 -0.061253 10.50000 -1.20000 AFIX 5 C2I 1 0.297058 0.234482 -0.003895 10.50000 0.10146 0.12045 = 0.09168 0.00996 -0.01751 -0.01714 AFIX 43 H2I 2 0.313665 0.230351 0.035758 10.50000 -1.20000 AFIX 6 PART 1 C2J 1 0.091555 0.277302 0.746762 31.00000 0.10186 0.10120 = 0.14604 -0.01450 0.04548 0.00452 C2K 1 0.055786 0.287801 0.745681 31.00000 0.10289 0.10227 = 0.14731 -0.01809 0.04254 0.01014 C2L 1 0.034934 0.259628 0.708746 31.00000 0.10099 0.10126 = 0.14573 -0.01788 0.04534 0.00645 C2M 1 0.058739 0.232995 0.688524 31.00000 0.10078 0.09633 = 0.14122 -0.01812 0.04728 0.00222 N4 3 0.093082 0.244018 0.711752 31.00000 0.10050 0.09924 = 0.14190 -0.01378 0.04703 0.00558 C2N 1 0.118937 0.299216 0.779837 31.00000 0.10403 0.10338 = 0.14852 -0.01791 0.04506 0.00664 AFIX 43 H2N 2 0.142668 0.292275 0.780554 31.00000 -1.20000 AFIX 5 C2O 1 0.109229 0.331453 0.811226 31.00000 0.10721 0.10605 = 0.15020 -0.02037 0.04260 0.00891 AFIX 43 H2O 2 0.126759 0.346383 0.833533 31.00000 -1.20000 AFIX 5 C2P 1 0.073080 0.342103 0.809974 31.00000 0.10938 0.10853 = 0.15458 -0.02247 0.03883 0.01145 AFIX 43 H2P 2 0.067359 0.363924 0.831381 31.00000 -1.20000 AFIX 5 C2Q 1 0.046080 0.320657 0.777493 31.00000 0.10664 0.10529 = 0.15419 -0.02050 0.04043 0.00887 AFIX 43 H2Q 2 0.022380 0.327716 0.776732 31.00000 -1.20000 AFIX 5 C2R 1 -0.002038 0.255691 0.692453 31.00000 0.10523 0.10750 = 0.14753 -0.03404 0.04452 0.00198 AFIX 43 H2R 2 -0.017887 0.273331 0.705702 31.00000 -1.20000 AFIX 5 C2S 1 -0.013937 0.224598 0.655988 31.00000 0.10720 0.11094 = 0.14864 -0.03512 0.04458 -0.00194 AFIX 43 H2S 2 -0.038216 0.221318 0.644722 31.00000 -1.20000 AFIX 5 C2T 1 0.010117 0.197715 0.635524 31.00000 0.10770 0.10735 = 0.14581 -0.03327 0.04302 -0.00277 AFIX 43 H2T 2 0.001321 0.177150 0.611068 31.00000 -1.20000 AFIX 5 C2U 1 0.046490 0.201454 0.651224 31.00000 0.10553 0.10444 = 0.14460 -0.02555 0.04402 0.00205 AFIX 43 H2U 2 0.062259 0.183807 0.637661 31.00000 -1.20000 AFIX 6 PART -2 C6 1 0.277700 -0.060302 0.357748 10.50000 0.21445 0.07510 = 0.17847 -0.02442 -0.01136 -0.03280 C7 1 0.282243 -0.097782 0.364052 10.50000 0.21660 0.07524 = 0.18287 -0.02581 -0.01200 -0.02782 C19 1 0.318214 -0.105647 0.347876 10.50000 0.21944 0.07841 = 0.19480 -0.02776 -0.01279 -0.02664 C2V 1 0.334315 -0.072718 0.332181 10.50000 0.21860 0.08136 = 0.19942 -0.02256 -0.01061 -0.02764 N5 3 0.309456 -0.045313 0.338209 10.50000 0.21566 0.07628 = 0.18962 -0.02528 -0.00952 -0.03306 C2W 1 0.245063 -0.043821 0.370767 10.50000 0.21414 0.07965 = 0.17000 -0.02150 -0.01666 -0.02988 AFIX 43 H2W 2 0.242024 -0.018966 0.366579 10.50000 -1.20000 AFIX 5 C2X 1 0.217697 -0.065988 0.390016 10.50000 0.21538 0.08600 = 0.17244 -0.01861 -0.00926 -0.02650 AFIX 43 H2X 2 0.195916 -0.055808 0.399043 10.50000 -1.20000 AFIX 5 C2Y 1 0.222240 -0.103848 0.396218 10.50000 0.21835 0.08626 = 0.17855 -0.01983 -0.00641 -0.02840 AFIX 43 H2Y 2 0.203360 -0.118039 0.409144 10.50000 -1.20000 AFIX 5 C2Z 1 0.254257 -0.120200 0.383417 10.50000 0.21910 0.07927 = 0.18032 -0.02297 -0.00951 -0.02673 AFIX 43 H2Z 2 0.257159 -0.145075 0.387467 10.50000 -1.20000 AFIX 5 C30 1 0.337237 -0.138351 0.346296 10.50000 0.22366 0.08512 = 0.20596 -0.02690 -0.01083 -0.01802 AFIX 43 H30 2 0.326616 -0.160248 0.356570 10.50000 -1.20000 AFIX 5 C31 1 0.372321 -0.136745 0.328901 10.50000 0.22512 0.08703 = 0.21221 -0.02173 -0.00851 -0.01484 AFIX 43 H31 2 0.385470 -0.157950 0.327637 10.50000 -1.20000 AFIX 5 C32 1 0.388561 -0.103475 0.313009 10.50000 0.22597 0.09041 = 0.21440 -0.02231 -0.00948 -0.01783 AFIX 43 H32 2 0.412154 -0.103265 0.301480 10.50000 -1.20000 AFIX 5 C33 1 0.369999 -0.071241 0.314297 10.50000 0.22184 0.08602 = 0.20818 -0.02181 -0.00718 -0.02208 AFIX 43 H33 2 0.380681 -0.049413 0.303750 10.50000 -1.20000 AFIX 6 PART 2 C34 1 0.099373 0.286889 0.760126 -31.00000 0.10316 0.10305 = 0.14666 -0.01529 0.04588 0.00650 C35 1 0.072888 0.311640 0.735646 -31.00000 0.10347 0.10362 = 0.14908 -0.01731 0.04428 0.00819 C36 1 0.059098 0.300258 0.663324 -31.00000 0.10094 0.10104 = 0.14892 -0.01135 0.04375 0.00526 C37 1 0.077703 0.268977 0.646186 -31.00000 0.09972 0.09602 = 0.14506 -0.01079 0.04544 0.00274 N4A 3 0.102151 0.261100 0.705332 -31.00000 0.09898 0.09686 = 0.14289 -0.01313 0.04801 0.00256 C38 1 0.118058 0.290449 0.830002 -31.00000 0.10684 0.10559 = 0.14968 -0.01920 0.04336 0.00709 AFIX 43 H38 2 0.135635 0.274042 0.846262 -31.00000 -1.20000 AFIX 5 C39 1 0.109269 0.319280 0.873523 -31.00000 0.11068 0.10892 = 0.15611 -0.02199 0.03842 0.01067 AFIX 43 H39 2 0.121123 0.322230 0.919906 -31.00000 -1.20000 AFIX 5 C3A 1 0.082565 0.344361 0.848722 -31.00000 0.11228 0.11043 = 0.15612 -0.02313 0.03727 0.01355 AFIX 43 H3A 2 0.077271 0.363470 0.879137 -31.00000 -1.20000 AFIX 5 C3B 1 0.064179 0.341001 0.780096 -31.00000 0.10893 0.10849 = 0.15588 -0.02175 0.03916 0.01038 AFIX 43 H3B 2 0.046705 0.357535 0.763922 -31.00000 -1.20000 AFIX 5 C3C 1 0.032330 0.314661 0.613338 -31.00000 0.10832 0.10934 = 0.16252 -0.00444 0.03758 0.01046 AFIX 43 H3C 2 0.019985 0.335438 0.624478 -31.00000 -1.20000 AFIX 5 C3D 1 0.025046 0.296783 0.547011 -31.00000 0.11288 0.11018 = 0.16652 -0.00306 0.02786 0.00848 AFIX 43 H3D 2 0.007448 0.305717 0.513144 -31.00000 -1.20000 AFIX 5 C3E 1 0.043841 0.265182 0.529695 -31.00000 0.11323 0.10811 = 0.16097 -0.00996 0.02791 0.00216 AFIX 43 H3E 2 0.038343 0.253778 0.484721 -31.00000 -1.20000 AFIX 5 C3F 1 0.070260 0.250948 0.578509 -31.00000 0.10580 0.09516 = 0.15115 -0.01063 0.03374 -0.00125 AFIX 43 H3F 2 0.082642 0.230244 0.567049 -31.00000 -1.20000 AFIX 6 PART -1 C3G 1 0.290891 -0.013485 0.112963 10.50000 0.18122 0.09446 = 0.18546 -0.07283 -0.01690 0.02495 C3H 1 0.302420 -0.046540 0.085833 10.50000 0.18317 0.09578 = 0.18778 -0.07639 -0.01814 0.02547 C3I 1 0.335746 -0.055125 0.126179 10.50000 0.19556 0.10033 = 0.20499 -0.08682 -0.03150 0.04017 C3J 1 0.343398 -0.026981 0.176463 10.50000 0.19681 0.10477 = 0.20864 -0.08756 -0.03561 0.04156 N7 3 0.316024 -0.001763 0.167923 10.50000 0.18974 0.09724 = 0.19587 -0.08371 -0.02600 0.03438 C3K 1 0.258611 0.002349 0.084806 10.50000 0.17504 0.09599 = 0.17624 -0.06475 -0.00791 0.01841 AFIX 43 H3K 2 0.250957 0.024275 0.102790 10.50000 -1.20000 AFIX 5 C3L 1 0.238707 -0.015943 0.029371 10.50000 0.17109 0.09516 = 0.17602 -0.06040 -0.00639 0.00751 AFIX 43 H3L 2 0.217273 -0.006143 0.009903 10.50000 -1.20000 AFIX 5 C3M 1 0.250405 -0.049298 0.001801 10.50000 0.17265 0.09759 = 0.17717 -0.06420 -0.00166 0.00839 AFIX 43 H3M 2 0.236516 -0.060929 -0.035515 10.50000 -1.20000 AFIX 5 C3N 1 0.282116 -0.064952 0.029287 10.50000 0.17755 0.09367 = 0.17906 -0.07165 -0.00687 0.01416 AFIX 43 H3N 2 0.289729 -0.086840 0.011050 10.50000 -1.20000 AFIX 5 C3O 1 0.358949 -0.084787 0.122502 10.50000 0.20191 0.10516 = 0.22191 -0.08888 -0.04170 0.04603 AFIX 43 H3O 2 0.353977 -0.103482 0.089163 10.50000 -1.20000 AFIX 5 C3P 1 0.389435 -0.085115 0.170318 10.50000 0.20552 0.11428 = 0.23290 -0.09214 -0.04774 0.04749 AFIX 43 H3P 2 0.405152 -0.104419 0.169060 10.50000 -1.20000 AFIX 5 C3Q 1 0.397158 -0.056662 0.221072 10.50000 0.20675 0.11938 = 0.23332 -0.09225 -0.05074 0.04604 AFIX 43 H3Q 2 0.417835 -0.057659 0.252460 10.50000 -1.20000 AFIX 5 C3R 1 0.374525 -0.027390 0.224871 10.50000 0.20329 0.11600 = 0.22278 -0.09145 -0.04462 0.04283 AFIX 43 H3R 2 0.379656 -0.008689 0.258113 10.50000 -1.20000 AFIX 6 PART -2 C3S 1 0.222796 0.129517 0.024835 10.50000 0.23770 0.36548 = 0.06278 -0.01078 -0.02866 -0.00130 C3T 1 0.217866 0.136909 -0.050823 10.50000 0.24088 0.37093 = 0.06651 -0.01353 -0.02547 -0.00020 C3U 1 0.251723 0.132018 -0.080826 10.50000 0.24601 0.38002 = 0.07193 -0.01046 -0.01932 0.00515 C3V 1 0.276142 0.121838 -0.022400 10.50000 0.24451 0.38057 = 0.07668 -0.00882 -0.02118 0.00796 N8 3 0.258326 0.120440 0.041586 10.50000 0.23880 0.36921 = 0.06421 -0.00671 -0.02685 0.00235 C3W 1 0.194292 0.131710 0.070337 10.50000 0.23707 0.36184 = 0.06550 -0.01590 -0.02706 -0.00481 AFIX 43 H3W 2 0.197561 0.126811 0.120516 10.50000 -1.20000 AFIX 5 C3X 1 0.161247 0.141424 0.037581 10.50000 0.23811 0.36209 = 0.06601 -0.01488 -0.02596 -0.00344 AFIX 43 H3X 2 0.141972 0.142997 0.066286 10.50000 -1.20000 AFIX 5 C3Y 1 0.156257 0.149009 -0.038805 10.50000 0.23957 0.36433 = 0.06112 -0.01913 -0.02714 -0.00590 AFIX 43 H3Y 2 0.133777 0.155535 -0.059221 10.50000 -1.20000 AFIX 5 C3Z 1 0.184190 0.146901 -0.083735 10.50000 0.24139 0.36729 = 0.06192 -0.01833 -0.02782 -0.00319 AFIX 43 H3Z 2 0.180833 0.151906 -0.133859 10.50000 -1.20000 AFIX 5 C40 1 0.262280 0.135525 -0.152985 10.50000 0.24801 0.38831 = 0.07929 -0.00602 -0.01388 0.00822 AFIX 43 H40 2 0.246143 0.142313 -0.191818 10.50000 -1.20000 AFIX 5 C41 1 0.297588 0.128496 -0.164063 10.50000 0.25043 0.39545 = 0.08649 -0.00690 -0.01404 0.01196 AFIX 43 H41 2 0.305228 0.130568 -0.211208 10.50000 -1.20000 AFIX 5 C42 1 0.322248 0.118226 -0.105018 10.50000 0.25086 0.39567 = 0.08836 -0.00819 -0.01414 0.01140 AFIX 43 H42 2 0.345754 0.113683 -0.114170 10.50000 -1.20000 AFIX 5 C43 1 0.312050 0.114814 -0.033908 10.50000 0.24802 0.39089 = 0.08702 -0.00746 -0.01330 0.00976 AFIX 43 H43 2 0.328289 0.108135 0.004830 10.50000 -1.20000 AFIX 0 HKLF 4 REM exp_9721_a.res in C2/c REM wR2 = 0.4733, GooF = S = 1.137, Restrained GooF = 1.018 for all data REM R1 = 0.1710 for 5001 Fo > 4sig(Fo) and 0.2630 for all 12159 data REM 1597 parameters refined using 3345 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.125, deepest hole -0.140, 1-sigma level 0.026 Q1 1 0.2567 -0.0234 0.0128 11.00000 0.05 0.13 Q2 1 0.2249 -0.0019 -0.0561 11.00000 0.05 0.12 Q3 1 0.3204 -0.2090 0.3212 11.00000 0.05 0.12 Q4 1 0.2503 -0.0257 -0.0552 11.00000 0.05 0.11 Q5 1 0.3292 -0.1897 0.3702 11.00000 0.05 0.10 Q6 1 0.3499 0.1491 0.2558 11.00000 0.05 0.10 Q7 1 0.3376 0.0614 0.5223 11.00000 0.05 0.10 Q8 1 0.2311 -0.0306 0.3830 11.00000 0.05 0.10 Q9 1 0.3498 -0.0705 0.0336 11.00000 0.05 0.10 Q10 1 0.3052 -0.0796 0.2209 11.00000 0.05 0.10 Q11 1 0.2519 -0.0194 0.4639 11.00000 0.05 0.10 Q12 1 0.4025 -0.0714 0.1184 11.00000 0.05 0.09 Q13 1 0.4094 0.6199 0.9068 11.00000 0.05 0.09 Q14 1 0.2712 0.7415 1.2066 11.00000 0.05 0.09 Q15 1 0.3830 0.6322 1.1325 11.00000 0.05 0.09 Q16 1 0.3669 -0.0766 0.0654 11.00000 0.05 0.09 Q17 1 0.0656 0.3034 0.7129 11.00000 0.05 0.09 Q18 1 0.2839 -0.0165 0.4221 11.00000 0.05 0.08 Q19 1 0.4382 0.5585 1.0615 11.00000 0.05 0.08 Q20 1 0.3077 -0.2076 0.3721 11.00000 0.05 0.08 ; _shelx_res_checksum 68929 _shelx_fab_file ; -37 1 1 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-0.2165 0.0000 32 6 1 4.0718 -0.0000 32 6 2 4.1572 -0.0000 32 6 3 23.0914 0.0000 32 6 4 -2.2891 0.0000 32 6 5 5.8462 0.0000 32 6 6 2.4693 0.0000 32 6 7 3.9537 0.0000 32 8 0 0.3862 0.0000 32 8 1 -5.3769 0.0000 32 8 2 4.9877 -0.0000 32 8 3 8.1137 -0.0000 32 8 4 2.8131 0.0000 32 8 5 0.4768 -0.0000 32 8 6 -2.0057 0.0000 32 8 7 -1.3775 0.0000 32 10 0 2.0401 -0.0000 32 10 1 -4.6266 0.0000 32 10 2 -0.4129 0.0000 32 10 3 -3.9207 -0.0000 32 10 4 2.6029 0.0000 32 10 5 -1.7163 -0.0000 32 10 6 -2.0236 0.0000 32 10 7 -3.7259 0.0000 32 12 0 -1.3060 0.0000 32 12 1 3.0589 -0.0000 32 12 2 -1.6150 0.0000 32 12 3 -2.3622 0.0000 32 12 4 0.3709 -0.0000 32 12 5 -0.3992 -0.0000 32 12 6 -0.2661 0.0000 32 14 0 -4.5905 0.0000 32 14 1 2.7481 -0.0000 32 14 2 1.0096 -0.0000 32 14 3 -0.0343 0.0000 32 14 4 -1.0247 -0.0000 32 14 5 0.0761 -0.0000 32 16 0 -3.6226 0.0000 32 16 1 -1.5393 0.0000 32 16 2 1.4518 -0.0000 32 16 3 -0.8833 0.0000 32 16 4 -1.4453 0.0000 32 18 0 -1.8338 0.0000 32 18 1 -1.1850 -0.0000 32 18 2 -0.5896 0.0000 33 1 0 1.7135 0.0000 33 1 1 -1.2451 0.0000 33 1 2 15.6260 -0.0000 33 1 3 -1.8550 0.0000 33 1 4 -7.0290 -0.0000 33 1 5 0.0535 0.0000 33 1 6 -3.1925 -0.0000 33 1 7 -1.4855 0.0000 33 3 0 3.8343 -0.0000 33 3 1 -1.9039 0.0000 33 3 2 6.5289 -0.0000 33 3 3 -14.8234 0.0000 33 3 4 -1.2295 0.0000 33 3 5 -2.4462 -0.0000 33 3 6 -0.8724 0.0000 33 3 7 -3.4560 0.0000 33 5 0 -1.2718 -0.0000 33 5 1 -2.3645 0.0000 33 5 2 1.0143 0.0000 33 5 3 -25.0439 0.0000 33 5 4 -1.7930 0.0000 33 5 5 -7.3439 0.0000 33 5 6 -0.0389 0.0000 33 5 7 -2.5832 0.0000 33 7 0 -5.7725 0.0000 33 7 1 -2.9653 0.0000 33 7 2 -3.0741 0.0000 33 7 3 -12.7715 0.0000 33 7 4 -2.6406 -0.0000 33 7 5 -6.4342 0.0000 33 7 6 -1.2908 0.0000 33 9 0 -0.9668 0.0000 33 9 1 0.6931 0.0000 33 9 2 -4.8946 0.0000 33 9 3 0.8363 0.0000 33 9 4 0.6947 -0.0000 33 9 5 0.1435 0.0000 33 9 6 -0.8513 0.0000 33 11 0 1.8283 -0.0000 33 11 1 2.6412 -0.0000 33 11 2 0.7903 -0.0000 33 11 3 0.5526 0.0000 33 11 4 1.0306 -0.0000 33 11 5 2.2101 -0.0000 33 13 0 -0.6875 -0.0000 33 13 1 -1.5743 0.0000 33 13 2 3.4542 -0.0000 33 13 3 -1.2508 0.0000 33 13 4 -0.3170 0.0000 33 15 0 1.0868 -0.0000 33 15 1 -2.7189 0.0000 33 15 2 -0.5576 0.0000 33 15 3 0.2917 -0.0000 33 17 0 3.5723 -0.0000 33 17 1 0.6028 0.0000 34 0 0 -6.0879 0.0000 34 0 2 -12.3977 -0.0000 34 0 4 12.7007 0.0000 34 0 6 -2.7443 0.0000 34 2 0 -3.0536 0.0000 34 2 1 -3.5276 -0.0000 34 2 2 -10.1730 0.0000 34 2 3 0.9785 0.0000 34 2 4 4.6406 0.0000 34 2 5 5.5530 0.0000 34 2 6 0.4428 0.0000 34 4 0 0.1315 -0.0000 34 4 1 3.2545 -0.0000 34 4 2 -2.1720 -0.0000 34 4 3 13.4394 0.0000 34 4 4 -3.8968 0.0000 34 4 5 3.7927 -0.0000 34 4 6 2.8766 -0.0000 34 6 0 1.6779 -0.0000 34 6 1 4.8918 0.0000 34 6 2 4.9961 -0.0000 34 6 3 18.7905 0.0000 34 6 4 0.7095 0.0000 34 6 5 1.1250 0.0000 34 8 0 4.6147 -0.0000 34 8 1 -0.4175 -0.0000 34 8 2 3.1660 -0.0000 34 8 3 6.4111 -0.0000 34 8 4 4.1909 -0.0000 34 8 5 0.9959 -0.0000 34 10 0 3.4575 -0.0000 34 10 1 -0.4265 0.0000 34 10 2 -2.0997 0.0000 34 10 3 -2.6128 -0.0000 34 10 4 -0.0740 -0.0000 34 12 0 -0.6570 0.0000 34 12 1 2.5990 0.0000 34 12 2 -3.4013 -0.0000 34 12 3 -0.1812 -0.0000 34 14 0 -0.9137 0.0000 34 14 1 2.2185 -0.0000 34 14 2 -0.1458 -0.0000 35 1 0 3.5774 -0.0000 35 1 1 3.2130 -0.0000 35 1 2 4.9773 -0.0000 35 1 3 -1.0606 0.0000 35 1 4 -3.4776 -0.0000 35 1 5 1.4358 0.0000 35 3 0 4.0457 -0.0000 35 3 1 3.7052 -0.0000 35 3 2 4.8300 -0.0000 35 3 3 -5.5131 0.0000 35 3 4 -2.5311 -0.0000 35 3 5 0.9224 -0.0000 35 5 0 0.0935 -0.0000 35 5 1 -2.6097 0.0000 35 5 2 0.6113 -0.0000 35 5 3 -8.8003 0.0000 35 5 4 -1.8503 -0.0000 35 7 0 -4.6316 0.0000 35 7 1 -4.3630 0.0000 35 7 2 -4.4739 0.0000 35 7 3 -5.4624 -0.0000 35 7 4 -1.2207 -0.0000 35 9 0 -3.9539 0.0000 35 9 1 -0.7732 -0.0000 35 9 2 -1.6755 0.0000 35 9 3 -1.0110 0.0000 35 11 0 -0.6019 0.0000 35 11 1 -0.5138 -0.0000 35 11 2 4.1225 -0.0000 35 13 0 -0.3048 -0.0000 36 0 0 -3.4760 -0.0000 36 0 2 -4.4837 0.0000 36 0 4 7.3824 0.0000 36 2 0 -3.0341 0.0000 36 2 1 -4.2708 -0.0000 36 2 2 -2.1400 0.0000 36 2 3 -5.2836 -0.0000 36 4 0 -2.6043 0.0000 36 4 1 -1.4277 -0.0000 36 4 2 1.9608 -0.0000 36 4 3 1.8460 -0.0000 36 6 0 0.4834 0.0000 36 6 1 1.3509 0.0000 36 6 2 2.3905 0.0000 36 6 3 6.3527 0.0000 36 8 0 4.4823 -0.0000 36 8 1 1.8769 0.0000 36 8 2 -0.0751 0.0000 36 10 0 2.4912 -0.0000 37 1 0 2.1726 0.0000 37 1 1 4.5421 -0.0000 37 1 2 -2.2698 0.0000 37 3 0 1.8475 -0.0000 37 3 1 5.3346 -0.0000 37 5 0 1.4760 -0.0000 37 5 1 -1.1567 -0.0000 0 0 0 0.0 0.0 ; _shelx_fab_checksum 44089 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 6.289 _oxdiff_exptl_absorpt_empirical_full_min 0.548 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N001 N 0.500000 0.4710(3) 0.750000 0.040(4) Uani 1 2 d S T P . . C002 C 0.500000 0.3562(3) 0.750000 0.041(4) Uani 1 2 d S T P . . C003 C 0.4918(3) 0.4921(2) 0.8082(5) 0.036(3) Uani 1 1 d . . . . . C004 C 0.500000 0.3145(3) 0.750000 0.031(3) Uani 1 2 d S T P . . C005 C 0.4732(3) 0.2620(2) 0.7157(5) 0.033(2) Uani 1 1 d . . . . . C006 C 0.4938(3) 0.5289(2) 0.7874(5) 0.044(3) Uani 1 1 d . . . . . N007 N 0.4726(3) 0.2990(2) 0.7122(5) 0.040(2) Uani 1 1 d . . . . . C008 C 0.500000 0.4327(4) 0.750000 0.035(3) Uani 1 2 d S T P . . C009 C 0.4739(3) 0.5482(3) 0.9030(5) 0.047(3) Uani 1 1 d . . . . . C00A C 0.4712(3) 0.5112(3) 0.9228(5) 0.052(3) Uani 1 1 d . . . . . H00A H 0.463278 0.505183 0.968288 0.063 Uiso 1 1 calc R U . . . C00B C 0.4801(3) 0.4844(3) 0.8764(5) 0.046(3) Uani 1 1 d . . . . . H00B H 0.478157 0.460461 0.890895 0.055 Uiso 1 1 calc R U . . . C1 C 0.4740(3) 0.3749(3) 0.7103(5) 0.049(3) Uani 1 1 d . . . . . H1 H 0.455940 0.362229 0.683821 0.059 Uiso 1 1 calc R U . . . C4 C 0.4441(3) 0.2429(3) 0.6766(5) 0.044(3) Uani 1 1 d . . . . . N00E N 0.500000 0.2452(3) 0.750000 0.038(3) Uani 1 2 d S T P . . C3 C 0.3840(3) 0.2071(3) 0.6081(6) 0.053(3) Uani 1 1 d . . . . . C00G C 0.3146(3) 0.1614(3) 0.4909(6) 0.057(3) Uani 1 1 d . . . . . C00H C 0.3209(3) 0.1869(3) 0.6044(5) 0.046(3) Uani 1 1 d . . . . . N00I N 0.3539(3) 0.1891(3) 0.5766(5) 0.052(3) Uani 1 1 d . . . . . C00J C 0.3504(3) 0.1741(3) 0.5059(6) 0.048(3) Uani 1 1 d . . . . . N00K N 0.2163(4) 0.1678(3) 0.6658(8) 0.080(4) Uani 1 1 d . . . . . C00L C 0.4326(4) 0.5852(3) 0.9729(6) 0.054(3) Uani 1 1 d . . . . . C2 C 0.4739(4) 0.4124(3) 0.7083(6) 0.064(4) Uani 1 1 d . . . . . H2 H 0.456256 0.424324 0.678926 0.077 Uiso 1 1 calc R U . . . C00N C 0.2035(4) 0.1341(3) 0.6792(6) 0.059(3) Uani 1 1 d . . . . . C00O C 0.2965(3) 0.1703(3) 0.5553(5) 0.051(3) Uani 1 1 d . . . . . N00P N 0.4669(3) 0.5759(3) 0.9522(5) 0.055(3) Uani 1 1 d . . . . . C00Q C 0.4915(4) 0.6009(3) 0.9779(6) 0.058(3) Uani 1 1 d . . . . . C00R C 0.4850(4) 0.5560(3) 0.8348(5) 0.060(4) Uani 1 1 d . . . . . H00R H 0.486636 0.579982 0.820231 0.072 Uiso 1 1 calc R U . . . C00S C 0.4353(4) 0.6182(3) 1.0140(5) 0.050(3) Uani 1 1 d . . . . . C00T C 0.1909(4) 0.1934(4) 0.6780(7) 0.070(3) Uani 1 1 d . . . . . C00U C 0.4053(4) 0.6313(3) 1.0441(5) 0.057(3) Uani 1 1 d . . . . . H00U H 0.407092 0.651579 1.074243 0.068 Uiso 1 1 calc R U . . . C00V C 0.4933(4) 0.6564(3) 1.0528(5) 0.068(4) Uani 1 1 d . . . . . H00V H 0.481983 0.674139 1.078672 0.081 Uiso 1 1 calc R U . . . C00W C 0.1683(4) 0.1380(4) 0.6986(6) 0.068(3) Uani 1 1 d . . . . . C00X C 0.3730(4) 0.6147(3) 1.0298(6) 0.062(3) Uani 1 1 d . . . . . C00Y C 0.4731(4) 0.6289(3) 1.0190(5) 0.055(3) Uani 1 1 d . . . . . C00Z C 0.3118(4) 0.1990(3) 0.6754(6) 0.075(4) Uani 1 1 d . . . . . H00Z H 0.328509 0.210147 0.708098 0.090 Uiso 1 1 calc R U . . . C010 C 0.3761(4) 0.1691(3) 0.4562(6) 0.070(4) Uani 1 1 d . . . . . H010 H 0.399378 0.177049 0.465963 0.084 Uiso 1 1 calc R U . . . N011 N 0.3421(3) 0.6263(3) 1.0647(6) 0.062(3) Uani 1 1 d . . . . . C012 C 0.4012(4) 0.5681(3) 0.9588(7) 0.068(4) Uani 1 1 d . . . . . H012 H 0.399625 0.546918 0.931457 0.082 Uiso 1 1 calc R U . . . C015 C 0.3718(4) 0.5829(3) 0.9857(7) 0.073(4) Uani 1 1 d . . . . . H015 H 0.349977 0.571684 0.974818 0.088 Uiso 1 1 calc R U . . . C016 C 0.5295(4) 0.6584(4) 1.0494(7) 0.078(4) Uani 1 1 d D . . . . C017 C 0.3046(4) 0.1453(4) 0.4260(6) 0.086(5) Uani 1 1 d . . . . . H017 H 0.281074 0.138458 0.414500 0.103 Uiso 1 1 calc R U . . . C018 C 0.2611(4) 0.1643(3) 0.5742(7) 0.068(3) Uani 1 1 d . . . . . H018 H 0.244362 0.153600 0.540828 0.081 Uiso 1 1 calc R U . . . C019 C 0.5285(4) 0.6025(4) 0.9770(6) 0.080(4) Uani 1 1 d . . . . . H019 H 0.540498 0.583564 0.956233 0.096 Uiso 1 1 calc R U . . . C01A C 0.1425(4) 0.0100(4) 0.6929(7) 0.072(4) Uani 1 1 d . . . . . C01B C 0.2520(3) 0.1749(3) 0.6440(6) 0.056(3) Uani 1 1 d . . . . . C01C C 0.2012(4) 0.0704(4) 0.6951(7) 0.080(4) Uani 1 1 d . . . . . H01C H 0.211463 0.047585 0.693479 0.096 Uiso 1 1 calc R U . . . C01D C 0.3256(4) 0.6601(4) 1.0584(7) 0.077(4) Uani 1 1 d . . . . . C01E C 0.1292(5) 0.0389(4) 0.7977(7) 0.091(5) Uani 1 1 d . . . . . C01F C 0.3314(5) 0.6892(4) 1.0118(10) 0.104(5) Uani 1 1 d . . . . . H01F H 0.349039 0.687229 0.979026 0.125 Uiso 1 1 calc R U . . . C01G C 0.3841(4) 0.2431(3) 0.6154(9) 0.114(6) Uani 1 1 d . . . . . H01G H 0.364150 0.256152 0.597794 0.136 Uiso 1 1 calc R U . . . N01H N 0.1471(4) 0.0419(4) 0.7350(7) 0.086(4) Uani 1 1 d . . . . . C01I C 0.1599(4) 0.1745(4) 0.6942(7) 0.072(3) Uani 1 1 d . . . . . C01J C 0.1176(4) -0.0118(4) 0.7261(7) 0.076(4) Uani 1 1 d . . . . . C01K C 0.1098(4) 0.0057(4) 0.7944(7) 0.080(4) Uani 1 1 d . . . . . C01L C 0.5476(4) 0.6316(4) 1.0066(6) 0.082(4) Uani 1 1 d . . . . . H01L H 0.571585 0.634193 0.999422 0.098 Uiso 1 1 calc R U . . . C01M C 0.4132(4) 0.2615(3) 0.6485(9) 0.109(6) Uani 1 1 d . . . . . H01M H 0.412361 0.286504 0.652181 0.130 Uiso 1 1 calc R U . . . C01N C 0.4424(4) 0.2065(3) 0.6693(9) 0.104(6) Uani 1 1 d . . . . . H01N H 0.461561 0.192966 0.689269 0.125 Uiso 1 1 calc R U . . . C01Q C 0.1499(4) 0.1065(4) 0.7137(6) 0.077(4) Uani 1 1 d . . . . . H01Q H 0.126150 0.108251 0.723243 0.092 Uiso 1 1 calc R U . . . C01R C 0.1651(4) 0.0737(4) 0.7149(6) 0.074(4) Uani 1 1 d . . . . . C01S C 0.1291(5) 0.2332(5) 0.7000(8) 0.108(5) Uani 1 1 d D . . . . C01T C 0.1299(4) 0.1957(4) 0.7087(7) 0.087(4) Uani 1 1 d . . . . . H01T H 0.110020 0.184230 0.724730 0.105 Uiso 1 1 calc R U . . . C01U C 0.3251(4) 0.6070(5) 1.1162(7) 0.089(5) Uani 1 1 d . . . . . C01W C 0.2983(5) 0.6615(5) 1.1058(7) 0.104(5) Uani 1 1 d . . . . . C01X C 0.2212(4) 0.1005(3) 0.6784(7) 0.081(4) Uani 1 1 d . . . . . H01X H 0.244800 0.098637 0.667440 0.097 Uiso 1 1 calc R U . . . C01Y C 0.1910(5) 0.2309(4) 0.6694(10) 0.122(7) Uani 1 1 d . . . . . H01Y H 0.211013 0.243407 0.656996 0.147 Uiso 1 1 calc R U . . . C01Z C 0.4141(4) 0.1885(4) 0.6342(10) 0.117(7) Uani 1 1 d . . . . . H01Z H 0.415292 0.163659 0.627997 0.141 Uiso 1 1 calc R U . . . C020 C 0.2786(5) 0.6953(6) 1.1105(10) 0.124(6) Uani 1 1 d . . . . . H020 H 0.261987 0.698961 1.144796 0.149 Uiso 1 1 calc R U . . . C023 C 0.0881(5) -0.0024(4) 0.8495(9) 0.113(6) Uani 1 1 d . . . . . H023 H 0.073626 -0.022786 0.847650 0.135 Uiso 1 1 calc R U . . . C024 C 0.1558(5) 0.0001(4) 0.6270(7) 0.102(5) Uani 1 1 d . . . . . H024 H 0.171226 0.015032 0.603751 0.122 Uiso 1 1 calc R U . . . C025 C 0.3647(4) 0.1511(4) 0.3896(7) 0.099(6) Uani 1 1 d . . . . . H025 H 0.380967 0.147560 0.354404 0.119 Uiso 1 1 calc R U . . . C028 C 0.3302(4) 0.5721(5) 1.1386(9) 0.108(6) Uani 1 1 d . . . . . H028 H 0.345695 0.557400 1.115009 0.130 Uiso 1 1 calc R U . . . C029 C 0.2775(4) 0.1936(4) 0.6936(7) 0.082(4) Uani 1 1 d . . . . . H029 H 0.270670 0.202044 0.738414 0.098 Uiso 1 1 calc R U . . . C02A C 0.2997(5) 0.6298(5) 1.1440(7) 0.105(5) Uani 1 1 d . . . . . C02B C 0.3126(5) 0.7200(5) 1.0128(12) 0.116(6) Uani 1 1 d . . . . . H02B H 0.316878 0.739519 0.982590 0.139 Uiso 1 1 calc R U . . . C02C C 0.1273(6) 0.0642(5) 0.8551(8) 0.138(8) Uani 1 1 d . . . . . H02C H 0.138131 0.086755 0.853809 0.166 Uiso 1 1 calc R U . . . C02E C 0.1088(6) 0.0539(5) 0.9118(9) 0.137(8) Uani 1 1 d . . . . . H02E H 0.109254 0.068457 0.953445 0.165 Uiso 1 1 calc R U . . . C02F C 0.2863(6) 0.7207(6) 1.0617(13) 0.136(7) Uani 1 1 d . . . . . H02F H 0.272235 0.741334 1.060547 0.164 Uiso 1 1 calc R U . . . C02J C 0.1451(6) -0.0334(5) 0.5969(8) 0.115(6) Uani 1 1 d . . . . . H02J H 0.154262 -0.040698 0.553271 0.138 Uiso 1 1 calc R U . . . C02K C 0.3309(5) 0.1390(5) 0.3755(7) 0.111(5) Uani 1 1 d . . . . . C02M C 0.1589(5) 0.2485(5) 0.6807(9) 0.133(7) Uani 1 1 d . . . . . H02M H 0.158449 0.273364 0.674081 0.160 Uiso 1 1 calc R U . . . C02N C 0.1083(6) -0.0446(4) 0.6952(11) 0.134(7) Uani 1 1 d . . . . . H02N H 0.092813 -0.059556 0.718578 0.161 Uiso 1 1 calc R U . . . C02O C 0.0893(5) 0.0224(4) 0.9100(10) 0.120(6) Uani 1 1 d . . . . . H02O H 0.076335 0.017047 0.949884 0.144 Uiso 1 1 calc R U . . . C02R C 0.1215(6) -0.0562(5) 0.6290(12) 0.141(8) Uani 1 1 d . . . . . H02R H 0.114721 -0.078212 0.607667 0.170 Uiso 1 1 calc R U . . . C02W C 0.3120(6) 0.5582(7) 1.1977(12) 0.197(13) Uani 1 1 d . . . . . H02W H 0.317437 0.535819 1.218928 0.237 Uiso 1 1 calc R U . . . C02X C 0.2765(6) 0.6128(8) 1.1990(9) 0.175(10) Uani 1 1 d . . . . . H02X H 0.256970 0.624626 1.216239 0.210 Uiso 1 1 calc R U . . . C031 C 0.2862(6) 0.5796(9) 1.2208(12) 0.219(14) Uani 1 1 d . . . . . H031 H 0.273318 0.569774 1.257459 0.262 Uiso 1 1 calc R U . . . C10 C 0.2977(3) 0.1557(2) 0.2380(4) 0.069(4) Uani 0.5 1 d G U P A -1 C11 C 0.2925(3) 0.1329(2) 0.1765(4) 0.074(4) Uani 0.5 1 d G U P A -1 C12 C 0.3056(3) 0.0978(2) 0.1987(4) 0.084(4) Uani 0.5 1 d G U P A -1 C13 C 0.3183(3) 0.1003(2) 0.2730(4) 0.083(4) Uani 0.5 1 d G U P A -1 N6 N 0.3134(4) 0.1356(2) 0.2964(4) 0.073(4) Uani 0.5 1 d G U P A -1 C14 C 0.2873(4) 0.1922(2) 0.2343(5) 0.070(4) Uani 0.5 1 d G U P A -1 H14 H 0.290653 0.207311 0.275079 0.084 Uiso 0.5 1 calc R U P A -1 C15 C 0.2718(4) 0.2049(2) 0.1676(6) 0.073(4) Uani 0.5 1 d G U P A -1 H15 H 0.264592 0.228874 0.163692 0.087 Uiso 0.5 1 calc R U P A -1 C16 C 0.2667(4) 0.1820(3) 0.1054(5) 0.077(4) Uani 0.5 1 d G U P A -1 C18 C 0.2769(4) 0.1460(3) 0.1088(4) 0.073(4) Uani 0.5 1 d G U P A -1 H18 H 0.273505 0.131040 0.067810 0.088 Uiso 0.5 1 calc R U P A -1 C1A C 0.3071(4) 0.0649(2) 0.1601(5) 0.100(5) Uani 0.5 1 d G U P A -1 H1A H 0.298757 0.063159 0.110811 0.120 Uiso 0.5 1 calc R U P A -1 C1B C 0.3214(5) 0.0352(2) 0.1983(7) 0.107(5) Uani 0.5 1 d G U P A -1 C1C C 0.3342(4) 0.0378(3) 0.2734(6) 0.104(5) Uani 0.5 1 d G U P A -1 H1C H 0.343668 0.017385 0.297480 0.125 Uiso 0.5 1 calc R U P A -1 C1D C 0.3330(4) 0.0700(3) 0.3116(5) 0.096(5) Uani 0.5 1 d G U P A -1 H1D H 0.341437 0.071699 0.360846 0.115 Uiso 0.5 1 calc R U P A -1 C1E C 0.3131(4) 0.1128(3) 0.2531(5) 0.102(5) Uani 0.5 1 d G U P A -2 C1F C 0.3023(3) 0.0806(3) 0.2174(5) 0.107(4) Uani 0.5 1 d G U P A -2 C1G C 0.3104(3) 0.0516(3) 0.2687(5) 0.107(4) Uani 0.5 1 d G U P A -2 C1H C 0.3259(4) 0.0671(3) 0.3338(5) 0.108(5) Uani 0.5 1 d G U P A -2 N1 N 0.3274(4) 0.1043(3) 0.3238(6) 0.105(5) Uani 0.5 1 d G U P A -2 C1I C 0.3085(5) 0.1464(3) 0.2174(7) 0.103(5) Uani 0.5 1 d G U P A -2 H1I H 0.315657 0.167788 0.241005 0.124 Uiso 0.5 1 calc R U P A -2 C1J C 0.2930(5) 0.1465(4) 0.1458(7) 0.110(5) Uani 0.5 1 d G U P A -2 H1J H 0.289598 0.168348 0.121007 0.132 Uiso 0.5 1 calc R U P A -2 C1K C 0.2822(5) 0.1140(4) 0.1097(6) 0.117(5) Uani 0.5 1 d G U P A -2 C1L C 0.2867(5) 0.0808(4) 0.1445(5) 0.115(5) Uani 0.5 1 d G U P A -2 H1L H 0.279577 0.059538 0.120665 0.138 Uiso 0.5 1 calc R U P A -2 C1M C 0.3053(5) 0.0140(3) 0.2629(7) 0.112(5) Uani 0.5 1 d G U P A -2 H1M H 0.295097 0.003582 0.219731 0.135 Uiso 0.5 1 calc R U P A -2 C1N C 0.3159(5) -0.0070(3) 0.3237(8) 0.115(5) Uani 0.5 1 d G U P A -2 C1O C 0.3316(5) 0.0087(3) 0.3894(7) 0.114(5) Uani 0.5 1 d G U P A -2 H1O H 0.338514 -0.006123 0.429308 0.137 Uiso 0.5 1 calc R U P A -2 C1P C 0.3368(5) 0.0456(4) 0.3955(6) 0.110(5) Uani 0.5 1 d G U P A -2 H1P H 0.347141 0.055901 0.438636 0.133 Uiso 0.5 1 calc R U P A -2 C5 C 0.5405(3) 0.7256(3) 1.0763(5) 0.094(3) Uani 0.568(7) 1 d DG U P B 1 C8 C 0.5695(3) 0.7443(2) 1.1110(5) 0.098(3) Uani 0.568(7) 1 d DG U P B 1 C9 C 0.5931(2) 0.7178(2) 1.1463(4) 0.092(3) Uani 0.568(7) 1 d DG U P B 1 C1Q C 0.5775(3) 0.6839(2) 1.1320(5) 0.085(3) Uani 0.568(7) 1 d DG U P B 1 N2 N 0.5456(3) 0.6889(2) 1.0895(6) 0.084(3) Uani 0.568(7) 1 d DG U P B 1 C1R C 0.5126(3) 0.7441(3) 1.0361(6) 0.104(4) Uani 0.568(7) 1 d DG U P B 1 H1R H 0.493361 0.731710 1.013078 0.125 Uiso 0.568(7) 1 calc R U P B 1 C1S C 0.5149(4) 0.7814(3) 1.0321(7) 0.118(5) Uani 0.568(7) 1 d DG U P B 1 H1S H 0.496917 0.794206 1.005852 0.142 Uiso 0.568(7) 1 calc R U P B 1 C1T C 0.5442(4) 0.8003(3) 1.0673(8) 0.123(5) Uani 0.568(7) 1 d DG U P B 1 H1T H 0.544960 0.825329 1.063804 0.147 Uiso 0.568(7) 1 calc R U P B 1 C1U C 0.5717(4) 0.7822(2) 1.1070(7) 0.110(4) Uani 0.568(7) 1 d DG U P B 1 H1U H 0.590833 0.794732 1.130066 0.132 Uiso 0.568(7) 1 calc R U P B 1 C1V C 0.6259(3) 0.7211(3) 1.1883(6) 0.098(3) Uani 0.568(7) 1 d DG U P B 1 H1V H 0.636298 0.743542 1.197943 0.118 Uiso 0.568(7) 1 calc R U P B 1 C1W C 0.6423(3) 0.6896(4) 1.2146(6) 0.099(4) Uani 0.568(7) 1 d DG U P B 1 H1W H 0.664101 0.691067 1.242314 0.118 Uiso 0.568(7) 1 calc R U P B 1 C1X C 0.6266(3) 0.6554(3) 1.2001(6) 0.094(4) Uani 0.568(7) 1 d DG U P B 1 H1X H 0.638288 0.634743 1.218532 0.113 Uiso 0.568(7) 1 calc R U P B 1 C1Y C 0.5943(4) 0.6520(3) 1.1591(6) 0.087(3) Uani 0.568(7) 1 d DG U P B 1 H1Y H 0.583930 0.629444 1.149747 0.105 Uiso 0.568(7) 1 calc R U P B 1 C5A C 0.5644(3) 0.7146(3) 1.0375(6) 0.092(3) Uani 0.432(7) 1 d DG U P B 2 C8A C 0.5919(3) 0.7324(3) 1.0795(6) 0.095(3) Uani 0.432(7) 1 d DG U P B 2 C9A C 0.6030(3) 0.7091(3) 1.1404(6) 0.093(3) Uani 0.432(7) 1 d DG U P B 2 C17 C 0.5818(3) 0.6779(3) 1.1334(6) 0.086(3) Uani 0.432(7) 1 d DG U P B 2 N2A N 0.5584(4) 0.6816(3) 1.0707(7) 0.087(3) Uani 0.432(7) 1 d DG U P B 2 C1Z C 0.5479(4) 0.7304(4) 0.9731(7) 0.100(4) Uani 0.432(7) 1 d DG U P B 2 H1Z H 0.529673 0.718686 0.945210 0.120 Uiso 0.432(7) 1 calc R U P B 2 C20 C 0.5598(5) 0.7641(4) 0.9530(8) 0.109(5) Uani 0.432(7) 1 d DG U P B 2 H20 H 0.549400 0.775165 0.910758 0.131 Uiso 0.432(7) 1 calc R U P B 2 C21 C 0.5875(5) 0.7821(4) 0.9956(9) 0.111(5) Uani 0.432(7) 1 d DG U P B 2 H21 H 0.594883 0.804745 0.980795 0.133 Uiso 0.432(7) 1 calc R U P B 2 C22 C 0.6038(4) 0.7667(3) 1.0589(8) 0.103(4) Uani 0.432(7) 1 d DG U P B 2 H22 H 0.621963 0.778568 1.086790 0.124 Uiso 0.432(7) 1 calc R U P B 2 C23 C 0.6293(4) 0.7129(4) 1.1992(7) 0.098(3) Uani 0.432(7) 1 d DG U P B 2 H23 H 0.643394 0.733514 1.204040 0.117 Uiso 0.432(7) 1 calc R U P B 2 C24 C 0.6336(5) 0.6848(5) 1.2494(7) 0.098(4) Uani 0.432(7) 1 d DG U P B 2 H24 H 0.650909 0.686672 1.288644 0.118 Uiso 0.432(7) 1 calc R U P B 2 C25 C 0.6122(5) 0.6534(4) 1.2423(7) 0.095(4) Uani 0.432(7) 1 d DG U P B 2 H25 H 0.615741 0.634993 1.276969 0.114 Uiso 0.432(7) 1 calc R U P B 2 C26 C 0.5862(5) 0.6495(4) 1.1848(8) 0.088(3) Uani 0.432(7) 1 d DG U P B 2 H26 H 0.572123 0.628851 1.180250 0.106 Uiso 0.432(7) 1 calc R U P B 2 C27 C 0.2134(3) 0.1867(3) 0.0140(5) 0.094(4) Uani 0.5 1 d G U P A -1 C28 C 0.2064(3) 0.2047(3) -0.0534(5) 0.095(4) Uani 0.5 1 d G U P A -1 C29 C 0.2379(3) 0.2248(3) -0.0669(5) 0.100(4) Uani 0.5 1 d G U P A -1 C2A C 0.2630(3) 0.2185(3) -0.0071(5) 0.098(4) Uani 0.5 1 d G U P A -1 N3 N 0.2478(3) 0.1954(4) 0.0418(5) 0.094(4) Uani 0.5 1 d G U P A -1 C2B C 0.1876(4) 0.1643(4) 0.0428(7) 0.096(5) Uani 0.5 1 d G U P A -1 H2B H 0.192243 0.152375 0.087488 0.115 Uiso 0.5 1 calc R U P A -1 C2C C 0.1552(4) 0.1607(4) 0.0020(8) 0.101(5) Uani 0.5 1 d G U P A -1 H2C H 0.137758 0.146002 0.019656 0.121 Uiso 0.5 1 calc R U P A -1 C2D C 0.1481(3) 0.1789(4) -0.0660(8) 0.102(5) Uani 0.5 1 d G U P A -1 H2D H 0.126098 0.175961 -0.092077 0.123 Uiso 0.5 1 calc R U P A -1 C2E C 0.1734(3) 0.2009(4) -0.0944(6) 0.103(5) Uani 0.5 1 d G U P A -1 H2E H 0.168622 0.212874 -0.139099 0.123 Uiso 0.5 1 calc R U P A -1 C2F C 0.2460(4) 0.2474(4) -0.1256(6) 0.107(5) Uani 0.5 1 d G U P A -1 H2F H 0.229456 0.251665 -0.165254 0.129 Uiso 0.5 1 calc R U P A -1 C2G C 0.2796(4) 0.2629(4) -0.1223(7) 0.115(5) Uani 0.5 1 d G U P A -1 H2G H 0.285580 0.277831 -0.160469 0.138 Uiso 0.5 1 calc R U P A -1 C2H C 0.3049(4) 0.2565(4) -0.0619(8) 0.115(5) Uani 0.5 1 d G U P A -1 H2H H 0.327164 0.267347 -0.061253 0.138 Uiso 0.5 1 calc R U P A -1 C2I C 0.2971(3) 0.2345(4) -0.0039(7) 0.106(5) Uani 0.5 1 d G U P A -1 H2I H 0.313665 0.230351 0.035758 0.127 Uiso 0.5 1 calc R U P A -1 C2J C 0.0916(3) 0.2773(3) 0.7468(7) 0.114(3) Uani 0.484(6) 1 d DG U P C 1 C2K C 0.0558(3) 0.2878(3) 0.7457(6) 0.116(3) Uani 0.484(6) 1 d DG U P C 1 C2L C 0.0349(3) 0.2596(3) 0.7087(6) 0.114(4) Uani 0.484(6) 1 d DG U P C 1 C2M C 0.0587(3) 0.2330(3) 0.6885(7) 0.111(4) Uani 0.484(6) 1 d DG U P C 1 N4 N 0.0931(3) 0.2440(4) 0.7118(9) 0.112(4) Uani 0.484(6) 1 d DG U P C 1 C2N C 0.1189(3) 0.2992(4) 0.7798(9) 0.117(4) Uani 0.484(6) 1 d DG U P C 1 H2N H 0.142668 0.292275 0.780554 0.140 Uiso 0.484(6) 1 calc R U P C 1 C2O C 0.1092(4) 0.3315(4) 0.8112(8) 0.119(4) Uani 0.484(6) 1 d DG U P C 1 H2O H 0.126759 0.346383 0.833533 0.143 Uiso 0.484(6) 1 calc R U P C 1 C2P C 0.0731(5) 0.3421(4) 0.8100(9) 0.123(4) Uani 0.484(6) 1 d DG U P C 1 H2P H 0.067359 0.363924 0.831381 0.147 Uiso 0.484(6) 1 calc R U P C 1 C2Q C 0.0461(4) 0.3207(3) 0.7775(9) 0.120(4) Uani 0.484(6) 1 d DG U P C 1 H2Q H 0.022380 0.327716 0.776732 0.145 Uiso 0.484(6) 1 calc R U P C 1 C2R C -0.0020(3) 0.2557(4) 0.6925(9) 0.118(5) Uani 0.484(6) 1 d DG U P C 1 H2R H -0.017887 0.273331 0.705702 0.142 Uiso 0.484(6) 1 calc R U P C 1 C2S C -0.0139(4) 0.2246(5) 0.6560(9) 0.120(5) Uani 0.484(6) 1 d DG U P C 1 H2S H -0.038216 0.221318 0.644722 0.145 Uiso 0.484(6) 1 calc R U P C 1 C2T C 0.0101(5) 0.1977(4) 0.6355(8) 0.119(5) Uani 0.484(6) 1 d DG U P C 1 H2T H 0.001321 0.177150 0.611068 0.142 Uiso 0.484(6) 1 calc R U P C 1 C2U C 0.0465(4) 0.2015(3) 0.6512(9) 0.116(5) Uani 0.484(6) 1 d DG U P C 1 H2U H 0.062259 0.183807 0.637661 0.140 Uiso 0.484(6) 1 calc R U P C 1 C6 C 0.2777(5) -0.0603(4) 0.3577(7) 0.157(6) Uani 0.5 1 d G U P A -2 C7 C 0.2822(5) -0.0978(3) 0.3641(6) 0.160(6) Uani 0.5 1 d G U P A -2 C19 C 0.3182(5) -0.1056(3) 0.3479(7) 0.166(6) Uani 0.5 1 d G U P A -2 C2V C 0.3343(5) -0.0727(4) 0.3322(8) 0.168(6) Uani 0.5 1 d G U P A -2 N5 N 0.3095(5) -0.0453(3) 0.3382(10) 0.162(7) Uani 0.5 1 d G U P A -2 C2W C 0.2451(5) -0.0438(5) 0.3708(10) 0.156(7) Uani 0.5 1 d G U P A -2 H2W H 0.242024 -0.018966 0.366579 0.188 Uiso 0.5 1 calc R U P A -2 C2X C 0.2177(5) -0.0660(6) 0.3900(10) 0.159(7) Uani 0.5 1 d G U P A -2 H2X H 0.195916 -0.055808 0.399043 0.191 Uiso 0.5 1 calc R U P A -2 C2Y C 0.2222(5) -0.1038(6) 0.3962(11) 0.162(7) Uani 0.5 1 d G U P A -2 H2Y H 0.203360 -0.118039 0.409144 0.195 Uiso 0.5 1 calc R U P A -2 C2Z C 0.2543(5) -0.1202(4) 0.3834(10) 0.161(7) Uani 0.5 1 d G U P A -2 H2Z H 0.257159 -0.145075 0.387467 0.193 Uiso 0.5 1 calc R U P A -2 C30 C 0.3372(5) -0.1384(4) 0.3463(11) 0.173(7) Uani 0.5 1 d G U P A -2 H30 H 0.326616 -0.160248 0.356570 0.208 Uiso 0.5 1 calc R U P A -2 C31 C 0.3723(5) -0.1367(5) 0.3289(12) 0.176(7) Uani 0.5 1 d G U P A -2 H31 H 0.385470 -0.157950 0.327637 0.211 Uiso 0.5 1 calc R U P A -2 C32 C 0.3886(5) -0.1035(6) 0.3130(11) 0.178(7) Uani 0.5 1 d G U P A -2 H32 H 0.412154 -0.103265 0.301480 0.214 Uiso 0.5 1 calc R U P A -2 C33 C 0.3700(5) -0.0712(5) 0.3143(11) 0.173(7) Uani 0.5 1 d G U P A -2 H33 H 0.380681 -0.049413 0.303750 0.208 Uiso 0.5 1 calc R U P A -2 C34 C 0.0994(3) 0.2869(3) 0.7601(7) 0.116(3) Uani 0.516(6) 1 d DG U P C 2 C35 C 0.0729(3) 0.3116(3) 0.7356(6) 0.117(3) Uani 0.516(6) 1 d DG U P C 2 C36 C 0.0591(3) 0.3003(3) 0.6633(6) 0.115(4) Uani 0.516(6) 1 d DG U P C 2 C37 C 0.0777(3) 0.2690(3) 0.6462(7) 0.112(3) Uani 0.516(6) 1 d DG U P C 2 N4A N 0.1022(4) 0.2611(3) 0.7053(8) 0.111(4) Uani 0.516(6) 1 d DG U P C 2 C38 C 0.1181(4) 0.2904(4) 0.8300(7) 0.119(4) Uani 0.516(6) 1 d DG U P C 2 H38 H 0.135635 0.274042 0.846262 0.143 Uiso 0.516(6) 1 calc R U P C 2 C39 C 0.1093(4) 0.3193(4) 0.8735(7) 0.124(4) Uani 0.516(6) 1 d DG U P C 2 H39 H 0.121123 0.322230 0.919906 0.149 Uiso 0.516(6) 1 calc R U P C 2 C3A C 0.0826(5) 0.3444(4) 0.8487(8) 0.125(4) Uani 0.516(6) 1 d DG U P C 2 H3A H 0.077271 0.363470 0.879137 0.150 Uiso 0.516(6) 1 calc R U P C 2 C3B C 0.0642(4) 0.3410(3) 0.7801(8) 0.123(4) Uani 0.516(6) 1 d DG U P C 2 H3B H 0.046705 0.357535 0.763922 0.147 Uiso 0.516(6) 1 calc R U P C 2 C3C C 0.0323(4) 0.3147(4) 0.6133(8) 0.125(5) Uani 0.516(6) 1 d DG U P C 2 H3C H 0.019985 0.335438 0.624478 0.150 Uiso 0.516(6) 1 calc R U P C 2 C3D C 0.0250(4) 0.2968(5) 0.5470(7) 0.129(6) Uani 0.516(6) 1 d DG U P C 2 H3D H 0.007448 0.305717 0.513144 0.155 Uiso 0.516(6) 1 calc R U P C 2 C3E C 0.0438(4) 0.2652(4) 0.5297(7) 0.127(5) Uani 0.516(6) 1 d DG U P C 2 H3E H 0.038343 0.253778 0.484721 0.152 Uiso 0.516(6) 1 calc R U P C 2 C3F C 0.0703(4) 0.2509(4) 0.5785(7) 0.116(5) Uani 0.516(6) 1 d DG U P C 2 H3F H 0.082642 0.230244 0.567049 0.139 Uiso 0.516(6) 1 calc R U P C 2 C3G C 0.2909(4) -0.0135(3) 0.1130(8) 0.155(6) Uani 0.5 1 d G U P A -1 C3H C 0.3024(4) -0.0465(3) 0.0858(7) 0.157(6) Uani 0.5 1 d G U P A -1 C3I C 0.3357(4) -0.0551(3) 0.1262(7) 0.169(6) Uani 0.5 1 d G U P A -1 C3J C 0.3434(4) -0.0270(4) 0.1765(8) 0.173(6) Uani 0.5 1 d G U P A -1 N7 N 0.3160(5) -0.0018(4) 0.1679(9) 0.163(6) Uani 0.5 1 d G U P A -1 C3K C 0.2586(5) 0.0023(4) 0.0848(10) 0.150(6) Uani 0.5 1 d G U P A -1 H3K H 0.250957 0.024275 0.102790 0.180 Uiso 0.5 1 calc R U P A -1 C3L C 0.2387(4) -0.0159(5) 0.0294(10) 0.148(7) Uani 0.5 1 d G U P A -1 H3L H 0.217273 -0.006143 0.009903 0.178 Uiso 0.5 1 calc R U P A -1 C3M C 0.2504(5) -0.0493(5) 0.0018(10) 0.150(7) Uani 0.5 1 d G U P A -1 H3M H 0.236516 -0.060929 -0.035515 0.180 Uiso 0.5 1 calc R U P A -1 C3N C 0.2821(5) -0.0650(4) 0.0293(9) 0.151(6) Uani 0.5 1 d G U P A -1 H3N H 0.289729 -0.086840 0.011050 0.181 Uiso 0.5 1 calc R U P A -1 C3O C 0.3589(5) -0.0848(4) 0.1225(11) 0.179(7) Uani 0.5 1 d G U P A -1 H3O H 0.353977 -0.103482 0.089163 0.215 Uiso 0.5 1 calc R U P A -1 C3P C 0.3894(5) -0.0851(5) 0.1703(12) 0.188(7) Uani 0.5 1 d G U P A -1 H3P H 0.405152 -0.104419 0.169060 0.225 Uiso 0.5 1 calc R U P A -1 C3Q C 0.3972(5) -0.0567(5) 0.2211(11) 0.190(7) Uani 0.5 1 d G U P A -1 H3Q H 0.417835 -0.057659 0.252460 0.228 Uiso 0.5 1 calc R U P A -1 C3R C 0.3745(5) -0.0274(5) 0.2249(10) 0.184(7) Uani 0.5 1 d G U P A -1 H3R H 0.379656 -0.008689 0.258113 0.221 Uiso 0.5 1 calc R U P A -1 C3S C 0.2228(6) 0.1295(6) 0.0248(6) 0.224(9) Uani 0.5 1 d G U P A -2 C3T C 0.2179(6) 0.1369(5) -0.0508(6) 0.228(9) Uani 0.5 1 d G U P A -2 C3U C 0.2517(6) 0.1320(5) -0.0808(6) 0.234(9) Uani 0.5 1 d G U P A -2 C3V C 0.2761(6) 0.1218(6) -0.0224(7) 0.236(9) Uani 0.5 1 d G U P A -2 N8 N 0.2583(7) 0.1204(8) 0.0416(7) 0.226(9) Uani 0.5 1 d G U P A -2 C3W C 0.1943(7) 0.1317(8) 0.0703(8) 0.224(9) Uani 0.5 1 d G U P A -2 H3W H 0.197561 0.126811 0.120516 0.268 Uiso 0.5 1 calc R U P A -2 C3X C 0.1612(6) 0.1414(8) 0.0376(10) 0.224(9) Uani 0.5 1 d G U P A -2 H3X H 0.141972 0.142997 0.066286 0.269 Uiso 0.5 1 calc R U P A -2 C3Y C 0.1563(6) 0.1490(9) -0.0388(11) 0.224(9) Uani 0.5 1 d G U P A -2 H3Y H 0.133777 0.155535 -0.059221 0.269 Uiso 0.5 1 calc R U P A -2 C3Z C 0.1842(6) 0.1469(8) -0.0837(8) 0.226(9) Uani 0.5 1 d G U P A -2 H3Z H 0.180833 0.151906 -0.133859 0.271 Uiso 0.5 1 calc R U P A -2 C40 C 0.2623(7) 0.1355(8) -0.1530(7) 0.240(10) Uani 0.5 1 d G U P A -2 H40 H 0.246143 0.142313 -0.191818 0.288 Uiso 0.5 1 calc R U P A -2 C41 C 0.2976(7) 0.1285(9) -0.1641(9) 0.246(10) Uani 0.5 1 d G U P A -2 H41 H 0.305228 0.130568 -0.211208 0.295 Uiso 0.5 1 calc R U P A -2 C42 C 0.3222(7) 0.1182(9) -0.1050(11) 0.246(10) Uani 0.5 1 d G U P A -2 H42 H 0.345754 0.113683 -0.114170 0.296 Uiso 0.5 1 calc R U P A -2 C43 C 0.3121(6) 0.1148(8) -0.0339(10) 0.243(10) Uani 0.5 1 d G U P A -2 H43 H 0.328289 0.108135 0.004830 0.292 Uiso 0.5 1 calc R U P A -2 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 N001 0.061(12) 0.022(5) 0.038(6) 0.000 0.022(7) 0.000 C002 0.036(10) 0.016(6) 0.070(9) 0.000 -0.009(7) 0.000 C003 0.059(9) 0.017(5) 0.034(4) 0.003(4) 0.014(5) 0.006(4) C004 0.033(10) 0.017(6) 0.042(7) 0.000 -0.003(6) 0.000 C005 0.031(7) 0.021(5) 0.046(5) -0.006(4) -0.015(5) 0.002(4) C006 0.091(11) 0.017(5) 0.025(4) -0.004(4) 0.019(5) -0.007(5) N007 0.038(8) 0.020(4) 0.058(5) 0.000(4) -0.016(5) 0.003(4) C008 0.049(11) 0.026(6) 0.029(7) 0.000 0.008(6) 0.000 C009 0.057(9) 0.055(6) 0.030(5) -0.016(4) 0.013(5) -0.014(5) C00A 0.077(11) 0.059(6) 0.022(5) -0.009(4) 0.011(5) -0.012(6) C00B 0.080(10) 0.029(6) 0.031(5) 0.011(4) 0.020(5) -0.005(5) C1 0.059(9) 0.022(5) 0.060(6) -0.012(5) -0.036(6) 0.002(4) C4 0.046(8) 0.022(5) 0.058(6) 0.010(5) -0.030(5) -0.007(4) N00E 0.040(9) 0.013(7) 0.058(7) 0.000 -0.023(6) 0.000 C3 0.041(7) 0.036(6) 0.078(7) -0.012(6) -0.018(6) -0.009(4) C00G 0.050(8) 0.069(8) 0.051(5) -0.015(5) -0.007(5) -0.035(6) C00H 0.043(7) 0.044(7) 0.049(5) -0.006(5) -0.006(4) -0.007(5) N00I 0.044(6) 0.053(7) 0.057(5) -0.014(5) -0.010(4) -0.016(5) C00J 0.039(7) 0.048(7) 0.057(5) -0.010(5) 0.001(5) -0.014(5) N00K 0.064(7) 0.057(6) 0.123(9) 0.020(7) 0.044(7) 0.000(5) C00L 0.061(7) 0.054(7) 0.050(6) -0.026(5) 0.019(6) -0.018(5) C2 0.084(11) 0.025(5) 0.076(7) -0.003(5) -0.045(7) 0.009(5) C00N 0.053(8) 0.066(6) 0.059(7) 0.019(6) 0.003(7) -0.010(5) C00O 0.042(7) 0.061(8) 0.047(5) 0.011(5) -0.011(5) -0.006(5) N00P 0.056(7) 0.064(6) 0.045(5) -0.022(5) 0.012(5) -0.008(5) C00Q 0.065(7) 0.065(7) 0.045(6) -0.022(5) 0.017(6) -0.013(5) C00R 0.113(12) 0.022(6) 0.051(5) -0.002(4) 0.037(6) -0.001(6) C00S 0.070(7) 0.037(6) 0.045(6) -0.010(5) 0.009(6) -0.005(5) C00T 0.051(8) 0.064(6) 0.097(9) 0.017(7) 0.014(8) 0.006(5) C00U 0.070(7) 0.055(8) 0.045(6) -0.022(5) 0.004(6) -0.001(5) C00V 0.100(8) 0.062(8) 0.043(6) -0.032(6) 0.013(7) -0.029(7) C00W 0.052(8) 0.081(6) 0.071(7) 0.018(7) 0.011(7) -0.016(5) C00X 0.070(8) 0.054(7) 0.062(7) -0.020(5) 0.011(6) -0.004(5) C00Y 0.077(7) 0.061(7) 0.027(5) -0.015(5) 0.008(6) -0.015(5) C00Z 0.070(9) 0.094(10) 0.062(6) -0.034(6) 0.009(6) -0.035(8) C010 0.044(9) 0.091(10) 0.078(7) -0.031(6) 0.014(6) -0.030(7) N011 0.047(8) 0.079(7) 0.058(6) -0.012(5) -0.014(5) 0.013(5) C012 0.064(8) 0.063(8) 0.080(8) -0.036(6) 0.023(7) -0.018(5) C015 0.058(9) 0.068(8) 0.097(9) -0.033(6) 0.024(8) -0.023(6) C016 0.096(8) 0.071(7) 0.066(7) -0.002(6) 0.005(7) -0.021(6) C017 0.065(10) 0.148(13) 0.045(5) -0.026(6) -0.007(6) -0.072(9) C018 0.044(8) 0.079(10) 0.080(7) -0.006(6) 0.004(6) -0.011(6) C019 0.070(8) 0.107(10) 0.066(7) -0.048(7) 0.025(8) -0.028(7) C01A 0.090(12) 0.060(7) 0.065(6) 0.018(5) 0.001(7) -0.008(6) C01B 0.055(7) 0.037(7) 0.080(6) 0.013(5) 0.022(6) -0.001(5) C01C 0.102(10) 0.056(7) 0.085(9) 0.016(7) 0.024(9) -0.007(6) C01D 0.068(11) 0.077(8) 0.081(8) -0.032(6) -0.021(7) 0.014(6) C01E 0.124(14) 0.079(9) 0.073(7) 0.002(6) 0.025(8) -0.041(8) C01F 0.098(14) 0.056(9) 0.155(12) -0.026(7) -0.013(10) -0.010(7) C01G 0.085(12) 0.035(6) 0.203(15) 0.019(8) -0.099(11) -0.026(6) N01H 0.104(12) 0.083(7) 0.072(7) 0.001(6) 0.012(7) -0.035(7) C01I 0.056(8) 0.089(7) 0.072(8) 0.022(8) 0.016(8) 0.000(5) C01J 0.086(12) 0.059(8) 0.081(7) 0.029(5) -0.010(7) -0.016(6) C01K 0.071(12) 0.083(9) 0.084(7) 0.017(6) -0.005(7) -0.028(7) C01L 0.092(11) 0.090(9) 0.067(7) -0.011(6) 0.028(7) -0.042(7) C01M 0.074(10) 0.028(7) 0.205(15) 0.030(8) -0.104(10) -0.014(5) C01N 0.068(11) 0.026(6) 0.202(14) 0.011(7) -0.089(10) -0.002(5) C01Q 0.086(11) 0.082(7) 0.068(7) -0.008(8) 0.044(8) -0.033(6) C01R 0.089(10) 0.082(7) 0.052(7) 0.000(7) 0.012(8) -0.027(6) C01S 0.118(9) 0.122(9) 0.091(10) 0.025(9) 0.057(9) 0.028(8) C01T 0.066(10) 0.124(9) 0.075(8) 0.022(9) 0.027(8) 0.016(7) C01U 0.062(12) 0.133(10) 0.072(8) 0.028(8) 0.008(7) 0.051(8) C01W 0.094(14) 0.157(12) 0.057(8) -0.034(7) -0.016(7) 0.062(9) C01X 0.064(10) 0.062(7) 0.117(10) 0.022(8) 0.005(9) -0.010(5) C01Y 0.107(13) 0.078(8) 0.191(16) 0.059(11) 0.069(13) 0.031(8) C01Z 0.071(10) 0.034(8) 0.231(17) -0.017(9) -0.079(11) -0.011(5) C020 0.101(16) 0.156(14) 0.110(12) -0.066(9) -0.031(10) 0.053(12) C023 0.112(16) 0.089(12) 0.142(12) 0.015(8) 0.038(11) -0.053(10) C024 0.160(18) 0.069(10) 0.078(8) 0.008(7) 0.020(9) -0.007(8) C025 0.069(10) 0.157(14) 0.073(7) -0.047(8) 0.025(7) -0.053(9) C028 0.075(14) 0.132(11) 0.125(12) 0.043(10) 0.048(10) 0.031(9) C029 0.081(10) 0.086(10) 0.083(8) -0.013(7) 0.037(7) -0.025(8) C02A 0.062(13) 0.190(13) 0.059(8) -0.003(8) -0.008(7) 0.063(9) C02B 0.065(15) 0.078(10) 0.195(18) -0.009(10) -0.050(11) 0.001(8) C02C 0.24(2) 0.091(12) 0.092(10) -0.005(7) 0.079(12) -0.059(12) C02E 0.20(2) 0.119(14) 0.101(10) -0.018(9) 0.074(12) -0.083(13) C02F 0.073(17) 0.136(15) 0.19(2) -0.046(10) -0.055(11) 0.036(12) C02J 0.154(19) 0.097(12) 0.091(10) -0.014(8) -0.009(10) -0.014(10) C02K 0.094(11) 0.180(12) 0.058(6) -0.058(7) 0.006(6) -0.079(10) C02M 0.143(12) 0.107(11) 0.166(15) 0.081(12) 0.112(14) 0.065(9) C02N 0.154(19) 0.061(10) 0.193(16) -0.014(9) 0.051(14) -0.035(10) C02O 0.124(17) 0.098(12) 0.146(12) 0.015(9) 0.068(12) -0.033(10) C02R 0.15(2) 0.078(13) 0.197(17) -0.039(11) 0.032(14) -0.025(10) C02W 0.084(19) 0.31(3) 0.21(2) 0.18(2) 0.075(16) 0.082(17) C02X 0.095(18) 0.34(2) 0.091(11) 0.069(15) 0.026(12) 0.100(16) C031 0.09(2) 0.40(3) 0.176(19) 0.19(2) 0.083(16) 0.11(2) C10 0.102(10) 0.054(7) 0.049(6) -0.018(6) -0.018(7) -0.015(7) C11 0.104(10) 0.064(7) 0.050(6) -0.023(6) -0.015(7) -0.009(7) C12 0.121(10) 0.070(7) 0.054(6) -0.028(6) -0.025(7) 0.004(7) C13 0.122(11) 0.064(7) 0.058(6) -0.023(6) -0.028(7) 0.003(7) N6 0.107(10) 0.054(7) 0.054(6) -0.016(6) -0.017(7) -0.010(7) C14 0.101(11) 0.056(8) 0.048(7) -0.015(7) -0.015(7) -0.012(8) C15 0.102(11) 0.060(8) 0.053(7) -0.009(6) -0.015(8) -0.013(8) C16 0.100(11) 0.072(8) 0.055(6) -0.015(6) -0.017(7) -0.011(8) C18 0.098(11) 0.068(8) 0.050(7) -0.024(7) -0.017(7) -0.015(8) C1A 0.142(12) 0.081(8) 0.069(8) -0.034(7) -0.037(9) 0.020(8) C1B 0.153(13) 0.085(8) 0.076(8) -0.032(7) -0.039(9) 0.027(8) C1C 0.148(13) 0.080(9) 0.077(8) -0.030(7) -0.038(9) 0.029(9) C1D 0.138(12) 0.073(8) 0.069(8) -0.026(6) -0.039(9) 0.021(8) C1E 0.147(12) 0.095(8) 0.066(7) -0.023(6) 0.012(8) -0.038(8) C1F 0.153(11) 0.096(8) 0.073(7) -0.028(6) 0.010(8) -0.033(8) C1G 0.147(12) 0.092(8) 0.083(7) -0.027(6) 0.006(8) -0.031(8) C1H 0.146(12) 0.097(8) 0.080(7) -0.019(7) 0.003(8) -0.033(8) N1 0.144(12) 0.098(8) 0.073(7) -0.021(6) 0.006(8) -0.038(9) C1I 0.146(13) 0.096(10) 0.069(8) -0.018(7) 0.018(9) -0.044(10) C1J 0.155(13) 0.106(11) 0.071(8) -0.011(8) 0.019(9) -0.040(10) C1K 0.162(13) 0.110(11) 0.077(8) -0.011(8) 0.004(9) -0.040(10) C1L 0.160(13) 0.105(10) 0.080(8) -0.020(8) 0.006(9) -0.035(10) C1M 0.148(13) 0.091(8) 0.096(9) -0.026(7) -0.003(10) -0.030(9) C1N 0.154(13) 0.087(8) 0.101(9) -0.023(8) -0.006(10) -0.026(9) C1O 0.154(14) 0.087(9) 0.098(9) -0.018(8) -0.008(10) -0.033(9) C1P 0.152(13) 0.090(9) 0.088(9) -0.019(8) -0.003(9) -0.034(9) C5 0.104(7) 0.080(5) 0.096(6) -0.011(5) -0.003(5) -0.029(5) C8 0.108(7) 0.083(6) 0.100(6) -0.012(5) -0.004(5) -0.032(5) C9 0.102(7) 0.085(6) 0.089(6) -0.015(5) 0.000(5) -0.030(5) C1Q 0.096(7) 0.081(6) 0.079(5) -0.012(5) 0.007(5) -0.028(5) N2 0.096(7) 0.078(6) 0.079(6) -0.009(5) 0.004(5) -0.029(5) C1R 0.111(9) 0.083(7) 0.115(8) -0.010(7) -0.007(7) -0.021(7) C1S 0.125(11) 0.088(8) 0.138(10) -0.006(9) -0.015(9) -0.018(8) C1T 0.130(11) 0.091(8) 0.143(10) -0.006(8) -0.020(9) -0.024(7) C1U 0.121(9) 0.085(7) 0.121(8) -0.011(7) -0.018(7) -0.035(7) C1V 0.105(8) 0.093(7) 0.095(6) -0.011(6) -0.002(5) -0.030(6) C1W 0.105(8) 0.099(7) 0.090(7) -0.009(6) -0.001(6) -0.025(6) C1X 0.101(8) 0.095(7) 0.087(7) -0.008(6) 0.004(6) -0.021(6) C1Y 0.096(8) 0.088(6) 0.078(6) -0.010(6) 0.009(6) -0.023(6) C5A 0.102(8) 0.080(6) 0.091(6) -0.010(5) -0.001(5) -0.029(5) C8A 0.105(8) 0.081(6) 0.098(6) -0.010(5) -0.002(5) -0.032(5) C9A 0.102(7) 0.085(6) 0.089(5) -0.014(5) -0.001(5) -0.029(5) C17 0.097(7) 0.082(6) 0.080(5) -0.012(5) 0.006(5) -0.027(5) N2A 0.098(7) 0.079(6) 0.082(6) -0.010(5) 0.003(5) -0.028(5) C1Z 0.108(9) 0.083(7) 0.106(7) -0.001(6) -0.005(6) -0.024(7) C20 0.117(11) 0.088(9) 0.118(9) 0.009(8) -0.014(8) -0.024(8) C21 0.119(11) 0.087(9) 0.122(9) 0.002(8) -0.013(9) -0.030(8) C22 0.114(9) 0.083(7) 0.111(7) -0.007(6) -0.009(7) -0.035(6) C23 0.105(8) 0.093(7) 0.093(6) -0.011(6) -0.003(5) -0.030(6) C24 0.104(8) 0.099(7) 0.091(7) -0.007(6) 0.001(6) -0.027(6) C25 0.102(8) 0.096(7) 0.086(7) -0.006(6) 0.003(6) -0.022(6) C26 0.097(8) 0.087(6) 0.080(6) -0.010(5) 0.008(6) -0.024(6) C27 0.092(11) 0.118(10) 0.070(7) -0.005(7) -0.015(7) 0.001(7) C28 0.095(11) 0.118(10) 0.070(7) -0.008(7) -0.019(7) 0.001(7) C29 0.103(11) 0.118(10) 0.072(7) 0.000(7) -0.023(7) -0.009(8) C2A 0.099(11) 0.115(10) 0.075(7) 0.005(7) -0.021(7) -0.010(7) N3 0.096(11) 0.113(11) 0.068(7) 0.003(7) -0.018(7) -0.004(8) C2B 0.086(12) 0.129(12) 0.069(9) -0.009(8) -0.010(8) 0.002(8) C2C 0.085(12) 0.136(12) 0.077(9) -0.014(9) -0.009(9) 0.002(9) C2D 0.088(12) 0.135(12) 0.080(9) -0.015(9) -0.015(9) 0.006(9) C2E 0.094(12) 0.130(12) 0.080(9) -0.010(9) -0.020(8) 0.004(9) C2F 0.111(13) 0.123(12) 0.084(9) 0.006(8) -0.017(9) -0.010(9) C2G 0.115(13) 0.129(12) 0.098(9) 0.014(9) -0.016(10) -0.016(9) C2H 0.111(13) 0.128(12) 0.102(10) 0.016(9) -0.017(9) -0.023(10) C2I 0.101(12) 0.120(12) 0.092(9) 0.010(8) -0.018(9) -0.017(9) C2J 0.102(7) 0.101(7) 0.146(7) -0.015(6) 0.045(6) 0.005(5) C2K 0.103(7) 0.102(7) 0.147(7) -0.018(6) 0.043(7) 0.010(6) C2L 0.101(8) 0.101(8) 0.146(8) -0.018(7) 0.045(8) 0.006(6) C2M 0.101(8) 0.096(7) 0.141(8) -0.018(6) 0.047(7) 0.002(6) N4 0.101(7) 0.099(7) 0.142(8) -0.014(6) 0.047(7) 0.006(6) C2N 0.104(8) 0.103(7) 0.149(8) -0.018(6) 0.045(7) 0.007(6) C2O 0.107(8) 0.106(7) 0.150(8) -0.020(6) 0.043(7) 0.009(6) C2P 0.109(8) 0.109(7) 0.155(8) -0.022(6) 0.039(7) 0.011(6) C2Q 0.107(9) 0.105(8) 0.154(8) -0.020(7) 0.040(8) 0.009(6) C2R 0.105(9) 0.108(10) 0.148(10) -0.034(9) 0.045(10) 0.002(8) C2S 0.107(11) 0.111(11) 0.149(11) -0.035(10) 0.045(10) -0.002(9) C2T 0.108(11) 0.107(11) 0.146(11) -0.033(9) 0.043(11) -0.003(9) C2U 0.106(10) 0.104(10) 0.145(10) -0.026(8) 0.044(10) 0.002(8) C6 0.214(18) 0.075(9) 0.178(12) -0.024(10) -0.011(13) -0.033(8) C7 0.217(18) 0.075(9) 0.183(12) -0.026(10) -0.012(13) -0.028(9) C19 0.219(18) 0.078(9) 0.195(12) -0.028(10) -0.013(13) -0.027(9) C2V 0.219(18) 0.081(9) 0.199(12) -0.023(10) -0.011(14) -0.028(9) N5 0.216(18) 0.076(8) 0.190(12) -0.025(9) -0.010(14) -0.033(9) C2W 0.214(18) 0.080(11) 0.170(13) -0.021(11) -0.017(14) -0.030(9) C2X 0.215(19) 0.086(11) 0.172(13) -0.019(12) -0.009(15) -0.027(10) C2Y 0.218(19) 0.086(11) 0.179(13) -0.020(12) -0.006(15) -0.028(11) C2Z 0.219(19) 0.079(11) 0.180(13) -0.023(11) -0.010(14) -0.027(10) C30 0.224(19) 0.085(10) 0.206(13) -0.027(12) -0.011(15) -0.018(10) C31 0.225(19) 0.087(11) 0.212(14) -0.022(12) -0.009(15) -0.015(11) C32 0.226(19) 0.090(12) 0.214(14) -0.022(13) -0.009(15) -0.018(10) C33 0.222(19) 0.086(11) 0.208(13) -0.022(12) -0.007(15) -0.022(10) C34 0.103(7) 0.103(7) 0.147(7) -0.015(6) 0.046(6) 0.006(5) C35 0.103(8) 0.104(7) 0.149(7) -0.017(6) 0.044(6) 0.008(5) C36 0.101(8) 0.101(7) 0.149(7) -0.011(6) 0.044(7) 0.005(6) C37 0.100(8) 0.096(7) 0.145(7) -0.011(6) 0.045(7) 0.003(6) N4A 0.099(8) 0.097(7) 0.143(7) -0.013(6) 0.048(7) 0.003(6) C38 0.107(8) 0.106(8) 0.150(8) -0.019(7) 0.043(7) 0.007(6) C39 0.111(8) 0.109(8) 0.156(8) -0.022(7) 0.038(8) 0.011(6) C3A 0.112(9) 0.110(8) 0.156(8) -0.023(7) 0.037(8) 0.014(6) C3B 0.109(8) 0.108(8) 0.156(8) -0.022(7) 0.039(7) 0.010(6) C3C 0.108(11) 0.109(10) 0.163(10) -0.004(9) 0.038(9) 0.010(8) C3D 0.113(12) 0.110(11) 0.167(10) -0.003(9) 0.028(10) 0.008(9) C3E 0.113(12) 0.108(11) 0.161(10) -0.010(9) 0.028(9) 0.002(9) C3F 0.106(11) 0.095(10) 0.151(9) -0.011(8) 0.034(9) -0.001(8) C3G 0.181(16) 0.094(10) 0.185(12) -0.073(9) -0.017(10) 0.025(8) C3H 0.183(16) 0.096(10) 0.188(12) -0.076(9) -0.018(10) 0.025(9) C3I 0.196(16) 0.100(10) 0.205(13) -0.087(10) -0.031(11) 0.040(9) C3J 0.197(17) 0.105(10) 0.209(13) -0.088(10) -0.036(11) 0.042(9) N7 0.190(17) 0.097(9) 0.196(13) -0.084(9) -0.026(11) 0.034(9) C3K 0.175(17) 0.096(12) 0.176(13) -0.065(10) -0.008(11) 0.018(9) C3L 0.171(17) 0.095(12) 0.176(14) -0.060(11) -0.006(12) 0.008(10) C3M 0.173(17) 0.098(12) 0.177(14) -0.064(11) -0.002(12) 0.008(11) C3N 0.178(17) 0.094(12) 0.179(13) -0.072(10) -0.007(11) 0.014(10) C3O 0.202(18) 0.105(12) 0.222(14) -0.089(11) -0.042(12) 0.046(10) C3P 0.206(18) 0.114(12) 0.233(15) -0.092(12) -0.048(13) 0.047(11) C3Q 0.207(18) 0.119(13) 0.233(15) -0.092(12) -0.051(13) 0.046(11) C3R 0.203(18) 0.116(12) 0.223(14) -0.091(11) -0.045(12) 0.043(10) C3S 0.24(2) 0.37(2) 0.063(8) -0.011(12) -0.029(9) -0.001(18) C3T 0.24(2) 0.37(2) 0.067(8) -0.014(12) -0.025(9) 0.000(18) C3U 0.25(2) 0.38(2) 0.072(8) -0.010(12) -0.019(10) 0.005(18) C3V 0.24(2) 0.38(2) 0.077(8) -0.009(12) -0.021(10) 0.008(18) N8 0.24(2) 0.37(2) 0.064(8) -0.007(11) -0.027(9) 0.002(18) C3W 0.24(2) 0.36(2) 0.066(10) -0.016(13) -0.027(10) -0.005(19) C3X 0.24(2) 0.36(2) 0.066(10) -0.015(14) -0.026(11) 0.00(2) C3Y 0.24(2) 0.36(2) 0.061(11) -0.019(14) -0.027(11) -0.01(2) C3Z 0.24(2) 0.37(2) 0.062(10) -0.018(13) -0.028(10) -0.003(19) C40 0.25(2) 0.39(2) 0.079(9) -0.006(13) -0.014(11) 0.01(2) C41 0.25(2) 0.40(2) 0.086(10) -0.007(14) -0.014(12) 0.01(2) C42 0.25(2) 0.40(2) 0.088(10) -0.008(14) -0.014(12) 0.01(2) C43 0.25(2) 0.39(2) 0.087(10) -0.007(13) -0.013(11) 0.010(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0000 0.0000 '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' N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C003 N001 C003 110.4(11) 2_656 . ? C003 N001 C008 124.8(6) . . ? C003 N001 C008 124.8(6) 2_656 . ? C1 C002 C004 120.6(7) . . ? C1 C002 C004 120.6(7) 2_656 . ? C1 C002 C1 118.8(14) . 2_656 ? N001 C003 C006 108.9(8) . . ? N001 C003 C00B 133.2(9) . . ? C00B C003 C006 117.8(8) . . ? N007 C004 C002 115.6(6) 2_656 . ? N007 C004 C002 115.6(6) . . ? N007 C004 N007 128.8(13) 2_656 . ? N007 C005 C4 117.1(8) . . ? N00E C005 N007 120.7(9) . . ? N00E C005 C4 122.1(10) . . ? C003 C006 C006 105.9(5) . 2_656 ? C00R C006 C003 120.8(9) . . ? C00R C006 C006 133.3(6) . 2_656 ? C004 N007 C005 113.4(9) . . ? N001 C008 C2 122.1(7) . 2_656 ? N001 C008 C2 122.1(7) . . ? C2 C008 C2 115.7(14) . 2_656 ? N00P C009 C00A 121.6(9) . . ? C00R C009 C00A 117.8(9) . . ? C00R C009 N00P 120.6(10) . . ? C009 C00A H00A 119.4 . . ? C00B C00A C009 121.2(9) . . ? C00B C00A H00A 119.4 . . ? C003 C00B H00B 119.4 . . ? C00A C00B C003 121.3(10) . . ? C00A C00B H00B 119.4 . . ? C002 C1 H1 119.2 . . ? C002 C1 C2 121.7(10) . . ? C2 C1 H1 119.2 . . ? C01M C4 C005 120.8(10) . . ? C01N C4 C005 124.4(9) . . ? C01N C4 C01M 114.6(10) . . ? C005 N00E C005 122.9(13) . 2_656 ? C01G C3 N00I 120.8(11) . . ? C01G C3 C01Z 117.6(11) . . ? C01Z C3 N00I 121.5(12) . . ? C00J C00G C00O 105.6(9) . . ? C017 C00G C00J 120.2(11) . . ? C017 C00G C00O 134.2(12) . . ? N00I C00H C00Z 126.9(10) . . ? C00O C00H N00I 111.3(10) . . ? C00O C00H C00Z 121.7(12) . . ? C00H N00I C3 126.9(10) . . ? C00H N00I C00J 106.9(10) . . ? C00J N00I C3 125.6(11) . . ? N00I C00J C00G 109.0(10) . . ? C010 C00J C00G 121.7(10) . . ? C010 C00J N00I 129.2(11) . . ? C00N N00K C00T 109.8(13) . . ? C00N N00K C01B 124.0(11) . . ? C00T N00K C01B 126.2(12) . . ? N00P C00L C00S 108.5(10) . . ? C012 C00L N00P 130.0(11) . . ? C012 C00L C00S 121.5(12) . . ? C008 C2 H2 119.5 . . ? C1 C2 C008 121.0(10) . . ? C1 C2 H2 119.5 . . ? N00K C00N C00W 107.5(11) . . ? N00K C00N C01X 129.0(13) . . ? C00W C00N C01X 123.4(12) . . ? C00H C00O C00G 107.1(11) . . ? C00H C00O C018 120.4(11) . . ? C018 C00O C00G 132.5(11) . . ? C00L N00P C009 124.6(10) . . ? C00Q N00P C009 124.0(11) . . ? C00Q N00P C00L 110.7(10) . . ? N00P C00Q C00Y 108.3(12) . . ? N00P C00Q C019 132.5(12) . . ? C019 C00Q C00Y 118.9(10) . . ? C006 C00R H00R 119.5 . . ? C009 C00R C006 121.0(10) . . ? C009 C00R H00R 119.5 . . ? C00L C00S C00Y 106.8(10) . . ? C00U C00S C00L 118.7(12) . . ? C00U C00S C00Y 134.3(11) . . ? N00K C00T C01I 106.9(14) . . ? N00K C00T C01Y 131.0(14) . . ? C01Y C00T C01I 121.7(14) . . ? C00S C00U H00U 119.7 . . ? C00X C00U C00S 120.7(12) . . ? C00X C00U H00U 119.7 . . ? C00Y C00V H00V 119.0 . . ? C016 C00V H00V 119.0 . . ? C016 C00V C00Y 122.0(13) . . ? C00N C00W C01Q 117.0(13) . . ? C01I C00W C00N 107.7(11) . . ? C01I C00W C01Q 135.3(15) . . ? C00U C00X N011 121.5(11) . . ? C00U C00X C015 117.8(12) . . ? C015 C00X N011 120.4(12) . . ? C00S C00Y C00Q 105.7(9) . . ? C00V C00Y C00Q 118.4(13) . . ? C00V C00Y C00S 135.9(12) . . ? C00H C00Z H00Z 121.0 . . ? C029 C00Z C00H 118.1(12) . . ? C029 C00Z H00Z 121.0 . . ? C00J C010 H010 121.9 . . ? C00J C010 C025 116.1(12) . . ? C025 C010 H010 121.9 . . ? C01D N011 C00X 127.0(13) . . ? C01U N011 C00X 125.7(12) . . ? C01U N011 C01D 107.1(13) . . ? C00L C012 H012 120.9 . . ? C015 C012 C00L 118.1(13) . . ? C015 C012 H012 120.9 . . ? C00X C015 H015 118.5 . . ? C012 C015 C00X 123.0(13) . . ? C012 C015 H015 118.5 . . ? C00V C016 C01L 119.8(12) . . ? C00V C016 N2 113.3(12) . . ? C00V C016 N2A 139.9(14) . . ? N2 C016 C01L 127.0(14) . . ? N2A C016 C01L 100.1(14) . . ? C00G C017 H017 120.7 . . ? C00G C017 C02K 118.6(12) . . ? C02K C017 H017 120.7 . . ? C00O C018 H018 120.7 . . ? C01B C018 C00O 118.7(12) . . ? C01B C018 H018 120.7 . . ? C00Q C019 H019 119.4 . . ? C01L C019 C00Q 121.1(14) . . ? C01L C019 H019 119.4 . . ? C01J C01A N01H 107.6(13) . . ? C024 C01A N01H 130.9(13) . . ? C024 C01A C01J 121.2(14) . . ? C018 C01B N00K 119.8(12) . . ? C018 C01B C029 120.2(12) . . ? C029 C01B N00K 120.0(12) . . ? C01R C01C H01C 119.2 . . ? C01X C01C H01C 119.2 . . ? C01X C01C C01R 121.7(14) . . ? N011 C01D C01F 130.5(15) . . ? N011 C01D C01W 109.1(14) . . ? C01W C01D C01F 120.2(15) . . ? N01H C01E C01K 108.4(12) . . ? N01H C01E C02C 128.4(13) . . ? C02C C01E C01K 123.2(13) . . ? C01D C01F H01F 118.8 . . ? C02B C01F C01D 122.5(19) . . ? C02B C01F H01F 118.8 . . ? C3 C01G H01G 119.0 . . ? C3 C01G C01M 121.9(13) . . ? C01M C01G H01G 119.0 . . ? C01E N01H C01A 109.8(12) . . ? C01E N01H C01R 123.6(13) . . ? C01R N01H C01A 126.4(12) . . ? C00T C01I C01T 116.7(15) . . ? C00W C01I C00T 107.8(14) . . ? C00W C01I C01T 135.2(14) . . ? C01A C01J C01K 107.2(12) . . ? C02N C01J C01A 119.2(15) . . ? C02N C01J C01K 133.2(14) . . ? C01E C01K C01J 106.5(12) . . ? C023 C01K C01E 119.3(14) . . ? C023 C01K C01J 134.1(13) . . ? C016 C01L H01L 120.4 . . ? C019 C01L C016 119.1(14) . . ? C019 C01L H01L 120.4 . . ? C4 C01M H01M 119.4 . . ? C01G C01M C4 121.2(12) . . ? C01G C01M H01M 119.4 . . ? C4 C01N H01N 118.0 . . ? C4 C01N C01Z 124.0(12) . . ? C01Z C01N H01N 118.0 . . ? C00W C01Q H01Q 118.5 . . ? C01R C01Q C00W 122.9(15) . . ? C01R C01Q H01Q 118.5 . . ? N01H C01R C01C 118.4(14) . . ? C01Q C01R C01C 118.8(12) . . ? C01Q C01R N01H 122.9(15) . . ? C01T C01S N4 105.7(14) . . ? C01T C01S N4A 134.9(16) . . ? C02M C01S C01T 116.1(16) . . ? C02M C01S N4 138.0(17) . . ? C02M C01S N4A 108.9(16) . . ? C01I C01T H01T 118.7 . . ? C01S C01T C01I 122.7(16) . . ? C01S C01T H01T 118.7 . . ? N011 C01U C02A 107.5(15) . . ? C028 C01U N011 129.3(14) . . ? C028 C01U C02A 123.2(16) . . ? C01D C01W C020 118.1(18) . . ? C02A C01W C01D 106.4(14) . . ? C02A C01W C020 135.0(18) . . ? C00N C01X H01X 121.9 . . ? C01C C01X C00N 116.1(15) . . ? C01C C01X H01X 121.9 . . ? C00T C01Y H01Y 122.1 . . ? C00T C01Y C02M 115.8(16) . . ? C02M C01Y H01Y 122.1 . . ? C3 C01Z H01Z 119.8 . . ? C01N C01Z C3 120.5(13) . . ? C01N C01Z H01Z 119.8 . . ? C01W C020 H020 122.4 . . ? C02F C020 C01W 115(2) . . ? C02F C020 H020 122.4 . . ? C01K C023 H023 122.1 . . ? C01K C023 C02O 115.7(13) . . ? C02O C023 H023 122.1 . . ? C01A C024 H024 121.3 . . ? C01A C024 C02J 117.5(16) . . ? C02J C024 H024 121.3 . . ? C010 C025 H025 118.9 . . ? C02K C025 C010 122.2(13) . . ? C02K C025 H025 118.9 . . ? C01U C028 H028 119.8 . . ? C01U C028 C02W 120.5(17) . . ? C02W C028 H028 119.8 . . ? C00Z C029 C01B 120.8(12) . . ? C00Z C029 H029 119.6 . . ? C01B C029 H029 119.6 . . ? C01U C02A C02X 115.7(19) . . ? C01W C02A C01U 109.6(15) . . ? C01W C02A C02X 133.9(16) . . ? C01F C02B H02B 122.2 . . ? C01F C02B C02F 116(2) . . ? C02F C02B H02B 122.2 . . ? C01E C02C H02C 122.0 . . ? C02E C02C C01E 116.1(15) . . ? C02E C02C H02C 122.0 . . ? C02C C02E H02E 119.0 . . ? C02C C02E C02O 122.0(16) . . ? C02O C02E H02E 119.0 . . ? C020 C02F C02B 128(2) . . ? C020 C02F H02F 116.0 . . ? C02B C02F H02F 116.0 . . ? C024 C02J H02J 118.5 . . ? C02R C02J C024 123.1(18) . . ? C02R C02J H02J 118.5 . . ? C017 C02K N6 110.5(14) . . ? C017 C02K N1 119.1(12) . . ? C025 C02K C017 121.0(11) . . ? C025 C02K N6 121.9(13) . . ? C025 C02K N1 114.2(15) . . ? C01S C02M C01Y 126.7(18) . . ? C01S C02M H02M 116.6 . . ? C01Y C02M H02M 116.6 . . ? C01J C02N H02N 119.2 . . ? C01J C02N C02R 121.6(18) . . ? C02R C02N H02N 119.2 . . ? C023 C02O H02O 118.4 . . ? C02E C02O C023 123.2(15) . . ? C02E C02O H02O 118.4 . . ? C02J C02R C02N 117.3(19) . . ? C02J C02R H02R 121.4 . . ? C02N C02R H02R 121.4 . . ? C028 C02W H02W 122.4 . . ? C031 C02W C028 115.3(19) . . ? C031 C02W H02W 122.4 . . ? C02A C02X H02X 122.6 . . ? C031 C02X C02A 114.7(18) . . ? C031 C02X H02X 122.6 . . ? C02W C031 H031 115.2 . . ? C02X C031 C02W 129.6(19) . . ? C02X C031 H031 115.2 . . ? C11 C10 C14 121.2 . . ? N6 C10 C11 108.3 . . ? N6 C10 C14 130.6 . . ? C10 C11 C12 107.2 . . ? C10 C11 C18 121.0 . . ? C18 C11 C12 131.9 . . ? C13 C12 C11 107.1 . . ? C13 C12 C1A 121.0 . . ? C1A C12 C11 131.9 . . ? C12 C13 C1D 121.1 . . ? N6 C13 C12 108.3 . . ? N6 C13 C1D 130.6 . . ? C10 N6 C02K 142.7(8) . . ? C13 N6 C02K 107.7(9) . . ? C13 N6 C10 109.1 . . ? C10 C14 H14 121.2 . . ? C15 C14 C10 117.6 . . ? C15 C14 H14 121.2 . . ? C14 C15 H15 119.4 . . ? C14 C15 C16 121.3 . . ? C16 C15 H15 119.4 . . ? C18 C16 C15 121.4 . . ? C18 C16 N3 119.9(8) . . ? N3 C16 C15 118.5(9) . . ? C11 C18 H18 121.2 . . ? C16 C18 C11 117.7 . . ? C16 C18 H18 121.2 . . ? C12 C1A H1A 121.2 . . ? C1B C1A C12 117.7 . . ? C1B C1A H1A 121.2 . . ? C1A C1B C1C 121.4 . . ? C1A C1B N7 120.6(9) . . ? C1C C1B N7 116.5(9) . . ? C1B C1C H1C 119.4 . . ? C1D C1C C1B 121.3 . . ? C1D C1C H1C 119.4 . . ? C13 C1D H1D 121.2 . . ? C1C C1D C13 117.6 . . ? C1C C1D H1D 121.2 . . ? C1F C1E C1I 121.2 . . ? N1 C1E C1F 108.3 . . ? N1 C1E C1I 130.6 . . ? C1E C1F C1G 107.2 . . ? C1E C1F C1L 121.0 . . ? C1L C1F C1G 131.9 . . ? C1H C1G C1F 107.2 . . ? C1H C1G C1M 120.9 . . ? C1M C1G C1F 131.9 . . ? C1G C1H C1P 121.2 . . ? N1 C1H C1G 108.2 . . ? N1 C1H C1P 130.6 . . ? C1E N1 C02K 111.9(9) . . ? C1E N1 C1H 109.2 . . ? C1H N1 C02K 136.3(8) . . ? C1E C1I H1I 121.2 . . ? C1J C1I C1E 117.6 . . ? C1J C1I H1I 121.2 . . ? C1I C1J H1J 119.4 . . ? C1I C1J C1K 121.3 . . ? C1K C1J H1J 119.4 . . ? C1J C1K N8 112.4(14) . . ? C1L C1K C1J 121.4 . . ? C1L C1K N8 124.4(14) . . ? C1F C1L H1L 121.2 . . ? C1K C1L C1F 117.7 . . ? C1K C1L H1L 121.2 . . ? C1G C1M H1M 121.2 . . ? C1N C1M C1G 117.7 . . ? C1N C1M H1M 121.2 . . ? C1M C1N C1O 121.4 . . ? C1M C1N N5 130.1(10) . . ? C1O C1N N5 107.9(10) . . ? C1N C1O H1O 119.4 . . ? C1P C1O C1N 121.2 . . ? C1P C1O H1O 119.4 . . ? C1H C1P H1P 121.2 . . ? C1O C1P C1H 117.6 . . ? C1O C1P H1P 121.2 . . ? C8 C5 C1R 121.2 . . ? N2 C5 C8 108.2 . . ? N2 C5 C1R 130.6 . . ? C5 C8 C9 107.2 . . ? C5 C8 C1U 120.9 . . ? C1U C8 C9 131.9 . . ? C1Q C9 C8 107.2 . . ? C1Q C9 C1V 121.0 . . ? C1V C9 C8 131.9 . . ? C9 C1Q C1Y 121.1 . . ? N2 C1Q C9 108.2 . . ? N2 C1Q C1Y 130.6 . . ? C5 N2 C016 128.9(8) . . ? C1Q N2 C016 118.9(9) . . ? C1Q N2 C5 109.2 . . ? C5 C1R H1R 121.2 . . ? C1S C1R C5 117.6 . . ? C1S C1R H1R 121.2 . . ? C1R C1S H1S 119.3 . . ? C1R C1S C1T 121.3 . . ? C1T C1S H1S 119.3 . . ? C1S C1T H1T 119.3 . . ? C1U C1T C1S 121.3 . . ? C1U C1T H1T 119.3 . . ? C8 C1U H1U 121.2 . . ? C1T C1U C8 117.7 . . ? C1T C1U H1U 121.2 . . ? C9 C1V H1V 121.2 . . ? C1W C1V C9 117.7 . . ? C1W C1V H1V 121.2 . . ? C1V C1W H1W 119.3 . . ? C1V C1W C1X 121.4 . . ? C1X C1W H1W 119.3 . . ? C1W C1X H1X 119.4 . . ? C1Y C1X C1W 121.3 . . ? C1Y C1X H1X 119.4 . . ? C1Q C1Y H1Y 121.2 . . ? C1X C1Y C1Q 117.6 . . ? C1X C1Y H1Y 121.2 . . ? C8A C5A C1Z 121.2 . . ? N2A C5A C8A 108.2 . . ? N2A C5A C1Z 130.6 . . ? C5A C8A C9A 107.2 . . ? C5A C8A C22 120.9 . . ? C22 C8A C9A 131.9 . . ? C17 C9A C8A 107.2 . . ? C17 C9A C23 120.9 . . ? C23 C9A C8A 131.9 . . ? C9A C17 C26 121.1 . . ? N2A C17 C9A 108.2 . . ? N2A C17 C26 130.6 . . ? C5A N2A C016 124.2(9) . . ? C17 N2A C016 126.0(9) . . ? C17 N2A C5A 109.2 . . ? C5A C1Z H1Z 121.2 . . ? C20 C1Z C5A 117.6 . . ? C20 C1Z H1Z 121.2 . . ? C1Z C20 H20 119.4 . . ? C1Z C20 C21 121.3 . . ? C21 C20 H20 119.4 . . ? C20 C21 H21 119.3 . . ? C22 C21 C20 121.4 . . ? C22 C21 H21 119.3 . . ? C8A C22 H22 121.2 . . ? C21 C22 C8A 117.7 . . ? C21 C22 H22 121.2 . . ? C9A C23 H23 121.2 . . ? C24 C23 C9A 117.7 . . ? C24 C23 H23 121.2 . . ? C23 C24 H24 119.3 . . ? C23 C24 C25 121.4 . . ? C25 C24 H24 119.3 . . ? C24 C25 H25 119.4 . . ? C26 C25 C24 121.2 . . ? C26 C25 H25 119.4 . . ? C17 C26 H26 121.2 . . ? C25 C26 C17 117.6 . . ? C25 C26 H26 121.2 . . ? C28 C27 C2B 121.2 . . ? N3 C27 C28 108.2 . . ? N3 C27 C2B 130.6 . . ? C27 C28 C29 107.2 . . ? C27 C28 C2E 120.9 . . ? C2E C28 C29 131.9 . . ? C2A C29 C28 107.2 . . ? C2A C29 C2F 120.9 . . ? C2F C29 C28 131.9 . . ? C29 C2A C2I 121.2 . . ? N3 C2A C29 108.3 . . ? N3 C2A C2I 130.6 . . ? C27 N3 C16 128.0(9) . . ? C2A N3 C16 122.7(10) . . ? C2A N3 C27 109.2 . . ? C27 C2B H2B 121.2 . . ? C2C C2B C27 117.6 . . ? C2C C2B H2B 121.2 . . ? C2B C2C H2C 119.4 . . ? C2B C2C C2D 121.3 . . ? C2D C2C H2C 119.4 . . ? C2C C2D H2D 119.3 . . ? C2E C2D C2C 121.4 . . ? C2E C2D H2D 119.3 . . ? C28 C2E H2E 121.2 . . ? C2D C2E C28 117.7 . . ? C2D C2E H2E 121.2 . . ? C29 C2F H2F 121.2 . . ? C2G C2F C29 117.7 . . ? C2G C2F H2F 121.2 . . ? C2F C2G H2G 119.3 . . ? C2F C2G C2H 121.4 . . ? C2H C2G H2G 119.3 . . ? C2G C2H H2H 119.4 . . ? C2I C2H C2G 121.3 . . ? C2I C2H H2H 119.4 . . ? C2A C2I H2I 121.2 . . ? C2H C2I C2A 117.6 . . ? C2H C2I H2I 121.2 . . ? C2K C2J C2N 121.1 . . ? N4 C2J C2K 108.3 . . ? N4 C2J C2N 130.6 . . ? C2J C2K C2L 107.1 . . ? C2J C2K C2Q 121.0 . . ? C2Q C2K C2L 131.9 . . ? C2M C2L C2K 107.2 . . ? C2M C2L C2R 121.0 . . ? C2R C2L C2K 131.8 . . ? C2L C2M C2U 121.1 . . ? N4 C2M C2L 108.3 . . ? N4 C2M C2U 130.6 . . ? C2J N4 C01S 112.8(11) . . ? C2J N4 C2M 109.1 . . ? C2M N4 C01S 137.3(11) . . ? C2J C2N H2N 121.2 . . ? C2O C2N C2J 117.6 . . ? C2O C2N H2N 121.2 . . ? C2N C2O H2O 119.4 . . ? C2N C2O C2P 121.2 . . ? C2P C2O H2O 119.4 . . ? C2O C2P H2P 119.3 . . ? C2Q C2P C2O 121.3 . . ? C2Q C2P H2P 119.3 . . ? C2K C2Q H2Q 121.2 . . ? C2P C2Q C2K 117.7 . . ? C2P C2Q H2Q 121.2 . . ? C2L C2R H2R 121.2 . . ? C2S C2R C2L 117.6 . . ? C2S C2R H2R 121.2 . . ? C2R C2S H2S 119.3 . . ? C2R C2S C2T 121.4 . . ? C2T C2S H2S 119.3 . . ? C2S C2T H2T 119.4 . . ? C2U C2T C2S 121.3 . . ? C2U C2T H2T 119.4 . . ? C2M C2U H2U 121.2 . . ? C2T C2U C2M 117.6 . . ? C2T C2U H2U 121.2 . . ? C7 C6 C2W 121.1 . . ? N5 C6 C7 108.3 . . ? N5 C6 C2W 130.6 . . ? C6 C7 C19 107.1 . . ? C6 C7 C2Z 121.0 . . ? C2Z C7 C19 131.9 . . ? C2V C19 C7 107.2 . . ? C2V C19 C30 121.0 . . ? C30 C19 C7 131.8 . . ? C19 C2V C33 121.2 . . ? N5 C2V C19 108.3 . . ? N5 C2V C33 130.6 . . ? C6 N5 C1N 126.2(12) . . ? C6 N5 C2V 109.1 . . ? C2V N5 C1N 124.6(12) . . ? C6 C2W H2W 121.2 . . ? C2X C2W C6 117.6 . . ? C2X C2W H2W 121.2 . . ? C2W C2X H2X 119.4 . . ? C2W C2X C2Y 121.3 . . ? C2Y C2X H2X 119.4 . . ? C2X C2Y H2Y 119.3 . . ? C2Z C2Y C2X 121.4 . . ? C2Z C2Y H2Y 119.3 . . ? C7 C2Z H2Z 121.2 . . ? C2Y C2Z C7 117.6 . . ? C2Y C2Z H2Z 121.2 . . ? C19 C30 H30 121.2 . . ? C31 C30 C19 117.7 . . ? C31 C30 H30 121.2 . . ? C30 C31 H31 119.3 . . ? C30 C31 C32 121.3 . . ? C32 C31 H31 119.3 . . ? C31 C32 H32 119.4 . . ? C33 C32 C31 121.3 . . ? C33 C32 H32 119.4 . . ? C2V C33 H33 121.2 . . ? C32 C33 C2V 117.6 . . ? C32 C33 H33 121.2 . . ? C35 C34 C38 121.2 . . ? N4A C34 C35 108.3 . . ? N4A C34 C38 130.6 . . ? C34 C35 C36 107.2 . . ? C34 C35 C3B 121.0 . . ? C3B C35 C36 131.8 . . ? C37 C36 C35 107.1 . . ? C37 C36 C3C 121.0 . . ? C3C C36 C35 131.9 . . ? C36 C37 C3F 121.2 . . ? N4A C37 C36 108.3 . . ? N4A C37 C3F 130.6 . . ? C34 N4A C01S 128.9(10) . . ? C34 N4A C37 109.2 . . ? C37 N4A C01S 121.3(10) . . ? C34 C38 H38 121.2 . . ? C39 C38 C34 117.6 . . ? C39 C38 H38 121.2 . . ? C38 C39 H39 119.4 . . ? C38 C39 C3A 121.3 . . ? C3A C39 H39 119.4 . . ? C39 C3A H3A 119.3 . . ? C3B C3A C39 121.4 . . ? C3B C3A H3A 119.3 . . ? C35 C3B H3B 121.2 . . ? C3A C3B C35 117.7 . . ? C3A C3B H3B 121.2 . . ? C36 C3C H3C 121.2 . . ? C3D C3C C36 117.7 . . ? C3D C3C H3C 121.2 . . ? C3C C3D H3D 119.3 . . ? C3C C3D C3E 121.4 . . ? C3E C3D H3D 119.3 . . ? C3D C3E H3E 119.4 . . ? C3F C3E C3D 121.2 . . ? C3F C3E H3E 119.4 . . ? C37 C3F H3F 121.2 . . ? C3E C3F C37 117.6 . . ? C3E C3F H3F 121.2 . . ? C3H C3G C3K 121.2 . . ? N7 C3G C3H 108.3 . . ? N7 C3G C3K 130.6 . . ? C3G C3H C3I 107.2 . . ? C3G C3H C3N 121.0 . . ? C3N C3H C3I 131.9 . . ? C3J C3I C3H 107.2 . . ? C3J C3I C3O 120.9 . . ? C3O C3I C3H 131.9 . . ? C3I C3J C3R 121.2 . . ? N7 C3J C3I 108.3 . . ? N7 C3J C3R 130.5 . . ? C3G N7 C1B 128.3(9) . . ? C3J N7 C1B 120.0(10) . . ? C3J N7 C3G 109.1 . . ? C3G C3K H3K 121.2 . . ? C3L C3K C3G 117.6 . . ? C3L C3K H3K 121.2 . . ? C3K C3L H3L 119.4 . . ? C3K C3L C3M 121.2 . . ? C3M C3L H3L 119.4 . . ? C3L C3M H3M 119.3 . . ? C3N C3M C3L 121.4 . . ? C3N C3M H3M 119.3 . . ? C3H C3N H3N 121.2 . . ? C3M C3N C3H 117.7 . . ? C3M C3N H3N 121.2 . . ? C3I C3O H3O 121.2 . . ? C3P C3O C3I 117.6 . . ? C3P C3O H3O 121.2 . . ? C3O C3P H3P 119.3 . . ? C3O C3P C3Q 121.4 . . ? C3Q C3P H3P 119.3 . . ? C3P C3Q H3Q 119.4 . . ? C3R C3Q C3P 121.3 . . ? C3R C3Q H3Q 119.4 . . ? C3J C3R H3R 121.2 . . ? C3Q C3R C3J 117.6 . . ? C3Q C3R H3R 121.2 . . ? C3T C3S C3W 121.2 . . ? N8 C3S C3T 108.2 . . ? N8 C3S C3W 130.6 . . ? C3S C3T C3U 107.2 . . ? C3S C3T C3Z 120.9 . . ? C3Z C3T C3U 131.9 . . ? C3V C3U C3T 107.1 . . ? C3V C3U C40 121.0 . . ? C40 C3U C3T 131.8 . . ? C3U C3V C43 121.1 . . ? N8 C3V C3U 108.3 . . ? N8 C3V C43 130.6 . . ? C3S N8 C1K 136.7(13) . . ? C3V N8 C1K 113.7(13) . . ? C3V N8 C3S 109.1 . . ? C3S C3W H3W 121.2 . . ? C3X C3W C3S 117.6 . . ? C3X C3W H3W 121.2 . . ? C3W C3X H3X 119.4 . . ? C3W C3X C3Y 121.3 . . ? C3Y C3X H3X 119.4 . . ? C3X C3Y H3Y 119.3 . . ? C3Z C3Y C3X 121.4 . . ? C3Z C3Y H3Y 119.3 . . ? C3T C3Z H3Z 121.2 . . ? C3Y C3Z C3T 117.7 . . ? C3Y C3Z H3Z 121.2 . . ? C3U C40 H40 121.2 . . ? C41 C40 C3U 117.6 . . ? C41 C40 H40 121.2 . . ? C40 C41 H41 119.3 . . ? C40 C41 C42 121.3 . . ? C42 C41 H41 119.3 . . ? C41 C42 H42 119.3 . . ? C43 C42 C41 121.3 . . ? C43 C42 H42 119.3 . . ? C3V C43 H43 121.2 . . ? C42 C43 C3V 117.6 . . ? C42 C43 H43 121.2 . . ? 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 N001 C003 1.372(12) 2_656 ? N001 C003 1.372(12) . ? N001 C008 1.418(18) . ? C002 C004 1.545(19) . ? C002 C1 1.359(12) . ? C002 C1 1.359(12) 2_656 ? C003 C006 1.416(13) . ? C003 C00B 1.381(13) . ? C004 N007 1.327(11) . ? C004 N007 1.327(11) 2_656 ? C005 N007 1.372(13) . ? C005 C4 1.445(14) . ? C005 N00E 1.302(12) . ? C006 C006 1.475(19) 2_656 ? C006 C00R 1.382(13) . ? C008 C2 1.412(13) 2_656 ? C008 C2 1.412(13) . ? C009 C00A 1.421(14) . ? C009 N00P 1.402(14) . ? C009 C00R 1.373(15) . ? C00A H00A 0.9300 . ? C00A C00B 1.361(13) . ? C00B H00B 0.9300 . ? C1 H1 0.9300 . ? C1 C2 1.390(14) . ? C4 C01M 1.415(17) . ? C4 C01N 1.353(15) . ? C3 N00I 1.397(15) . ? C3 C01G 1.340(16) . ? C3 C01Z 1.381(19) . ? C00G C00J 1.437(16) . ? C00G C00O 1.441(16) . ? C00G C017 1.350(15) . ? C00H N00I 1.383(15) . ? C00H C00O 1.378(15) . ? C00H C00Z 1.435(16) . ? N00I C00J 1.398(15) . ? C00J C010 1.390(15) . ? N00K C00N 1.369(16) . ? N00K C00T 1.380(18) . ? N00K C01B 1.455(17) . ? C00L N00P 1.418(17) . ? C00L C00S 1.433(15) . ? C00L C012 1.350(17) . ? C2 H2 0.9300 . ? C00N C00W 1.408(18) . ? C00N C01X 1.409(18) . ? C00O C018 1.420(17) . ? N00P C00Q 1.364(16) . ? C00Q C00Y 1.483(16) . ? C00Q C019 1.397(18) . ? C00R H00R 0.9300 . ? C00S C00U 1.382(17) . ? C00S C00Y 1.474(17) . ? C00T C01I 1.411(19) . ? C00T C01Y 1.397(18) . ? C00U H00U 0.9300 . ? C00U C00X 1.370(18) . ? C00V H00V 0.9300 . ? C00V C00Y 1.389(16) . ? C00V C016 1.372(19) . ? C00W C01I 1.389(18) . ? C00W C01Q 1.398(18) . ? C00X N011 1.438(17) . ? C00X C015 1.425(16) . ? C00Z H00Z 0.9300 . ? C00Z C029 1.373(18) . ? C010 H010 0.9300 . ? C010 C025 1.420(17) . ? N011 C01D 1.398(17) . ? N011 C01U 1.377(18) . ? C012 H012 0.9300 . ? C012 C015 1.359(17) . ? C015 H015 0.9300 . ? C016 C01L 1.462(19) . ? C016 N2 1.453(16) . ? C016 N2A 1.419(17) . ? C017 H017 0.9300 . ? C017 C02K 1.423(19) . ? C018 H018 0.9300 . ? C018 C01B 1.398(16) . ? C019 H019 0.9300 . ? C019 C01L 1.383(17) . ? C01A N01H 1.411(17) . ? C01A C01J 1.413(18) . ? C01A C024 1.385(18) . ? C01B C029 1.443(18) . ? C01C H01C 0.9300 . ? C01C C01R 1.44(2) . ? C01C C01X 1.394(17) . ? C01D C01F 1.40(2) . ? C01D C01W 1.40(2) . ? C01E N01H 1.375(18) . ? C01E C01K 1.430(18) . ? C01E C02C 1.409(19) . ? C01F H01F 0.9300 . ? C01F C02B 1.34(2) . ? C01G H01G 0.9300 . ? C01G C01M 1.386(18) . ? N01H C01R 1.422(18) . ? C01I C01T 1.418(19) . ? C01J C01K 1.452(19) . ? C01J C02N 1.37(2) . ? C01K C023 1.378(18) . ? C01L H01L 0.9300 . ? C01M H01M 0.9300 . ? C01N H01N 0.9300 . ? C01N C01Z 1.371(18) . ? C01Q H01Q 0.9300 . ? C01Q C01R 1.341(19) . ? C01S C01T 1.40(2) . ? C01S C02M 1.33(2) . ? C01S N4 1.45(2) . ? C01S N4A 1.457(19) . ? C01T H01T 0.9300 . ? C01U C028 1.363(19) . ? C01U C02A 1.402(19) . ? C01W C020 1.46(2) . ? C01W C02A 1.36(2) . ? C01X H01X 0.9300 . ? C01Y H01Y 0.9300 . ? C01Y C02M 1.40(2) . ? C01Z H01Z 0.9300 . ? C020 H020 0.9300 . ? C020 C02F 1.34(3) . ? C023 H023 0.9300 . ? C023 C02O 1.43(2) . ? C024 H024 0.9300 . ? C024 C02J 1.40(2) . ? C025 H025 0.9300 . ? C025 C02K 1.36(2) . ? C028 H028 0.9300 . ? C028 C02W 1.42(2) . ? C029 H029 0.9300 . ? C02A C02X 1.52(3) . ? C02B H02B 0.9300 . ? C02B C02F 1.38(3) . ? C02C H02C 0.9300 . ? C02C C02E 1.345(19) . ? C02E H02E 0.9300 . ? C02E C02O 1.38(2) . ? C02F H02F 0.9300 . ? C02J H02J 0.9300 . ? C02J C02R 1.39(2) . ? C02K N6 1.540(16) . ? C02K N1 1.591(17) . ? C02M H02M 0.9300 . ? C02N H02N 0.9300 . ? C02N C02R 1.41(2) . ? C02O H02O 0.9300 . ? C02R H02R 0.9300 . ? C02W H02W 0.9300 . ? C02W C031 1.35(3) . ? C02X H02X 0.9300 . ? C02X C031 1.34(3) . ? C031 H031 0.9300 . ? C10 C11 1.4021 . ? C10 N6 1.3914 . ? C10 C14 1.4105 . ? C11 C12 1.4399 . ? C11 C18 1.4091 . ? C12 C13 1.4022 . ? C12 C1A 1.4089 . ? C13 N6 1.3908 . ? C13 C1D 1.4108 . ? C14 H14 0.9300 . ? C14 C15 1.3857 . ? C15 H15 0.9300 . ? C15 C16 1.4166 . ? C16 C18 1.3861 . ? C16 N3 1.401(13) . ? C18 H18 0.9300 . ? C1A H1A 0.9300 . ? C1A C1B 1.3855 . ? C1B C1C 1.4165 . ? C1B N7 1.485(15) . ? C1C H1C 0.9300 . ? C1C C1D 1.3857 . ? C1D H1D 0.9300 . ? C1E C1F 1.4020 . ? C1E N1 1.3911 . ? C1E C1I 1.4105 . ? C1F C1G 1.4398 . ? C1F C1L 1.4091 . ? C1G C1H 1.4025 . ? C1G C1M 1.4092 . ? C1H N1 1.3915 . ? C1H C1P 1.4099 . ? C1I H1I 0.9300 . ? C1I C1J 1.3854 . ? C1J H1J 0.9300 . ? C1J C1K 1.4167 . ? C1K C1L 1.3860 . ? C1K N8 1.49(2) . ? C1L H1L 0.9300 . ? C1M H1M 0.9300 . ? C1M C1N 1.3853 . ? C1N C1O 1.4166 . ? C1N N5 1.467(17) . ? C1O H1O 0.9300 . ? C1O C1P 1.3862 . ? C1P H1P 0.9300 . ? C5 C8 1.4023 . ? C5 N2 1.3912 . ? C5 C1R 1.4098 . ? C8 C9 1.4396 . ? C8 C1U 1.4091 . ? C9 C1Q 1.4027 . ? C9 C1V 1.4092 . ? C1Q N2 1.3905 . ? C1Q C1Y 1.4103 . ? C1R H1R 0.9300 . ? C1R C1S 1.3851 . ? C1S H1S 0.9300 . ? C1S C1T 1.4164 . ? C1T H1T 0.9300 . ? C1T C1U 1.3866 . ? C1U H1U 0.9300 . ? C1V H1V 0.9300 . ? C1V C1W 1.3858 . ? C1W H1W 0.9300 . ? C1W C1X 1.4165 . ? C1X H1X 0.9300 . ? C1X C1Y 1.3857 . ? C1Y H1Y 0.9300 . ? C5A C8A 1.4024 . ? C5A N2A 1.3915 . ? C5A C1Z 1.4103 . ? C8A C9A 1.4397 . ? C8A C22 1.4087 . ? C9A C17 1.4034 . ? C9A C23 1.4088 . ? C17 N2A 1.3909 . ? C17 C26 1.4098 . ? C1Z H1Z 0.9300 . ? C1Z C20 1.3850 . ? C20 H20 0.9300 . ? C20 C21 1.4165 . ? C21 H21 0.9300 . ? C21 C22 1.3858 . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C23 C24 1.3858 . ? C24 H24 0.9300 . ? C24 C25 1.4169 . ? C25 H25 0.9300 . ? C25 C26 1.3853 . ? C26 H26 0.9300 . ? C27 C28 1.4027 . ? C27 N3 1.3915 . ? C27 C2B 1.4108 . ? C28 C29 1.4396 . ? C28 C2E 1.4092 . ? C29 C2A 1.4026 . ? C29 C2F 1.4091 . ? C2A N3 1.3909 . ? C2A C2I 1.4107 . ? C2B H2B 0.9300 . ? C2B C2C 1.3853 . ? C2C H2C 0.9300 . ? C2C C2D 1.4169 . ? C2D H2D 0.9300 . ? C2D C2E 1.3851 . ? C2E H2E 0.9300 . ? C2F H2F 0.9300 . ? C2F C2G 1.3860 . ? C2G H2G 0.9300 . ? C2G C2H 1.4170 . ? C2H H2H 0.9300 . ? C2H C2I 1.3855 . ? C2I H2I 0.9300 . ? C2J C2K 1.4021 . ? C2J N4 1.3910 . ? C2J C2N 1.4101 . ? C2K C2L 1.4405 . ? C2K C2Q 1.4085 . ? C2L C2M 1.4023 . ? C2L C2R 1.4095 . ? C2M N4 1.3911 . ? C2M C2U 1.4104 . ? C2N H2N 0.9300 . ? C2N C2O 1.3854 . ? C2O H2O 0.9300 . ? C2O C2P 1.4172 . ? C2P H2P 0.9300 . ? C2P C2Q 1.3861 . ? C2Q H2Q 0.9300 . ? C2R H2R 0.9300 . ? C2R C2S 1.3859 . ? C2S H2S 0.9300 . ? C2S C2T 1.4164 . ? C2T H2T 0.9300 . ? C2T C2U 1.3853 . ? C2U H2U 0.9300 . ? C6 C7 1.4022 . ? C6 N5 1.3913 . ? C6 C2W 1.4104 . ? C7 C19 1.4402 . ? C7 C2Z 1.4092 . ? C19 C2V 1.4018 . ? C19 C30 1.4091 . ? C2V N5 1.3917 . ? C2V C33 1.4101 . ? C2W H2W 0.9300 . ? C2W C2X 1.3852 . ? C2X H2X 0.9300 . ? C2X C2Y 1.4160 . ? C2Y H2Y 0.9300 . ? C2Y C2Z 1.3867 . ? C2Z H2Z 0.9300 . ? C30 H30 0.9300 . ? C30 C31 1.3856 . ? C31 H31 0.9300 . ? C31 C32 1.4160 . ? C32 H32 0.9300 . ? C32 C33 1.3850 . ? C33 H33 0.9300 . ? C34 C35 1.4019 . ? C34 N4A 1.3911 . ? C34 C38 1.4106 . ? C35 C36 1.4399 . ? C35 C3B 1.4098 . ? C36 C37 1.4022 . ? C36 C3C 1.4091 . ? C37 N4A 1.3917 . ? C37 C3F 1.4100 . ? C38 H38 0.9300 . ? C38 C39 1.3854 . ? C39 H39 0.9300 . ? C39 C3A 1.4171 . ? C3A H3A 0.9300 . ? C3A C3B 1.3855 . ? C3B H3B 0.9300 . ? C3C H3C 0.9300 . ? C3C C3D 1.3854 . ? C3D H3D 0.9300 . ? C3D C3E 1.4166 . ? C3E H3E 0.9300 . ? C3E C3F 1.3854 . ? C3F H3F 0.9300 . ? C3G C3H 1.4020 . ? C3G N7 1.3918 . ? C3G C3K 1.4102 . ? C3H C3I 1.4397 . ? C3H C3N 1.4092 . ? C3I C3J 1.4021 . ? C3I C3O 1.4092 . ? C3J N7 1.3915 . ? C3J C3R 1.4106 . ? C3K H3K 0.9300 . ? C3K C3L 1.3858 . ? C3L H3L 0.9300 . ? C3L C3M 1.4169 . ? C3M H3M 0.9300 . ? C3M C3N 1.3860 . ? C3N H3N 0.9300 . ? C3O H3O 0.9300 . ? C3O C3P 1.3857 . ? C3P H3P 0.9300 . ? C3P C3Q 1.4165 . ? C3Q H3Q 0.9300 . ? C3Q C3R 1.3848 . ? C3R H3R 0.9300 . ? C3S C3T 1.4023 . ? C3S N8 1.3912 . ? C3S C3W 1.4103 . ? C3T C3U 1.4392 . ? C3T C3Z 1.4097 . ? C3U C3V 1.4021 . ? C3U C40 1.4087 . ? C3V N8 1.3911 . ? C3V C43 1.4104 . ? C3W H3W 0.9300 . ? C3W C3X 1.3854 . ? C3X H3X 0.9300 . ? C3X C3Y 1.4167 . ? C3Y H3Y 0.9300 . ? C3Y C3Z 1.3860 . ? C3Z H3Z 0.9300 . ? C40 H40 0.9300 . ? C40 C41 1.3867 . ? C41 H41 0.9300 . ? C41 C42 1.4163 . ? C42 H42 0.9300 . ? C42 C43 1.3853 . ? C43 H43 0.9300 . ? 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 N001 C003 C006 C006 -3.4(14) . . . 2_656 ? N001 C003 C006 C00R 176.7(10) . . . . ? N001 C003 C00B C00A -175.0(11) . . . . ? N001 C008 C2 C1 -178.7(8) . . . . ? C002 C004 N007 C005 -178.2(6) . . . . ? C002 C1 C2 C008 -2.6(16) . . . . ? C003 N001 C003 C006 1.4(6) 2_656 . . . ? C003 N001 C003 C00B 175.7(15) 2_656 . . . ? C003 N001 C008 C2 -71.1(9) . . . 2_656 ? C003 N001 C008 C2 -71.1(9) 2_656 . . . ? C003 N001 C008 C2 108.9(9) . . . . ? C003 N001 C008 C2 108.9(9) 2_656 . . 2_656 ? C003 C006 C00R C009 -0.3(18) . . . . ? C004 C002 C1 C2 -178.7(8) . . . . ? C005 C4 C01M C01G -175.5(14) . . . . ? C005 C4 C01N C01Z 177.8(15) . . . . ? C006 C003 C00B C00A -1.0(16) . . . . ? C006 C006 C00R C009 179.8(17) 2_656 . . . ? N007 C004 N007 C005 1.8(6) 2_656 . . . ? N007 C005 C4 C01M -11.9(16) . . . . ? N007 C005 C4 C01N 174.0(12) . . . . ? N007 C005 N00E C005 2.0(7) . . . 2_656 ? C008 N001 C003 C006 -178.6(6) . . . . ? C008 N001 C003 C00B -4.3(15) . . . . ? C009 C00A C00B C003 -0.3(16) . . . . ? C009 N00P C00Q C00Y 171.4(10) . . . . ? C009 N00P C00Q C019 -15(2) . . . . ? C00A C009 N00P C00L -72.0(15) . . . . ? C00A C009 N00P C00Q 118.2(14) . . . . ? C00A C009 C00R C006 -1.0(18) . . . . ? C00B C003 C006 C006 -178.8(12) . . . 2_656 ? C00B C003 C006 C00R 1.3(16) . . . . ? C1 C002 C004 N007 177.0(7) 2_656 . . . ? C1 C002 C004 N007 -3.0(7) . . . . ? C1 C002 C004 N007 177.0(7) . . . 2_656 ? C1 C002 C004 N007 -3.0(7) 2_656 . . 2_656 ? C1 C002 C1 C2 1.3(8) 2_656 . . . ? C4 C005 N007 C004 179.4(8) . . . . ? C4 C005 N00E C005 178.7(11) . . . 2_656 ? C4 C01N C01Z C3 -5(3) . . . . ? N00E C005 N007 C004 -3.8(12) . . . . ? N00E C005 C4 C01M 171.3(11) . . . . ? N00E C005 C4 C01N -2.8(17) . . . . ? C3 N00I C00J C00G -174.0(11) . . . . ? C3 N00I C00J C010 10(2) . . . . ? C3 C01G C01M C4 0(3) . . . . ? C00G C00J C010 C025 0.8(18) . . . . ? C00G C00O C018 C01B 177.0(12) . . . . ? C00G C017 C02K C025 -5(3) . . . . ? C00G C017 C02K N6 -156.6(13) . . . . ? C00G C017 C02K N1 147.3(14) . . . . ? C00H N00I C00J C00G -1.8(13) . . . . ? C00H N00I C00J C010 -178.0(11) . . . . ? C00H C00O C018 C01B -1.5(17) . . . . ? C00H C00Z C029 C01B 3(2) . . . . ? N00I C3 C01G C01M 178.0(14) . . . . ? N00I C3 C01Z C01N -175.7(14) . . . . ? N00I C00H C00O C00G -0.7(13) . . . . ? N00I C00H C00O C018 178.1(10) . . . . ? N00I C00H C00Z C029 -178.4(12) . . . . ? N00I C00J C010 C025 176.5(13) . . . . ? C00J C00G C00O C00H -0.4(12) . . . . ? C00J C00G C00O C018 -179.0(12) . . . . ? C00J C00G C017 C02K 4(2) . . . . ? C00J C010 C025 C02K -1(2) . . . . ? N00K C00N C00W C01I 1.9(14) . . . . ? N00K C00N C00W C01Q 179.1(11) . . . . ? N00K C00N C01X C01C 179.4(13) . . . . ? N00K C00T C01I C00W 5.8(17) . . . . ? N00K C00T C01I C01T -179.9(12) . . . . ? N00K C00T C01Y C02M 174.4(18) . . . . ? N00K C01B C029 C00Z 176.9(12) . . . . ? C00L N00P C00Q C00Y 0.3(14) . . . . ? C00L N00P C00Q C019 174.3(13) . . . . ? C00L C00S C00U C00X -5.3(17) . . . . ? C00L C00S C00Y C00Q 0.9(11) . . . . ? C00L C00S C00Y C00V -176.7(13) . . . . ? C00L C012 C015 C00X -2(2) . . . . ? C2 C008 C2 C1 1.3(8) 2_656 . . . ? C00N N00K C00T C01I -4.7(18) . . . . ? C00N N00K C00T C01Y -177.5(15) . . . . ? C00N N00K C01B C018 69.2(18) . . . . ? C00N N00K C01B C029 -112.4(15) . . . . ? C00N C00W C01I C00T -4.7(15) . . . . ? C00N C00W C01I C01T -177.5(16) . . . . ? C00N C00W C01Q C01R 4.4(19) . . . . ? C00O C00G C00J N00I 1.4(13) . . . . ? C00O C00G C00J C010 177.9(10) . . . . ? C00O C00G C017 C02K -176.2(14) . . . . ? C00O C00H N00I C3 173.7(11) . . . . ? C00O C00H N00I C00J 1.6(13) . . . . ? C00O C00H C00Z C029 -0.1(18) . . . . ? C00O C018 C01B N00K -177.6(10) . . . . ? C00O C018 C01B C029 4.0(17) . . . . ? N00P C009 C00A C00B -176.0(11) . . . . ? N00P C009 C00R C006 176.4(11) . . . . ? N00P C00L C00S C00U -176.0(10) . . . . ? N00P C00L C00S C00Y -0.8(12) . . . . ? N00P C00L C012 C015 179.8(12) . . . . ? N00P C00Q C00Y C00S -0.8(12) . . . . ? N00P C00Q C00Y C00V 177.3(10) . . . . ? N00P C00Q C019 C01L 179.2(13) . . . . ? C00Q C019 C01L C016 10(2) . . . . ? C00R C009 C00A C00B 1.3(16) . . . . ? C00R C009 N00P C00L 110.7(14) . . . . ? C00R C009 N00P C00Q -59.1(17) . . . . ? C00S C00L N00P C009 -170.7(10) . . . . ? C00S C00L N00P C00Q 0.3(14) . . . . ? C00S C00L C012 C015 -1.0(19) . . . . ? C00S C00U C00X N011 175.4(10) . . . . ? C00S C00U C00X C015 2.4(18) . . . . ? C00T N00K C00N C00W 1.8(16) . . . . ? C00T N00K C00N C01X -175.3(13) . . . . ? C00T N00K C01B C018 -112.7(16) . . . . ? C00T N00K C01B C029 66(2) . . . . ? C00T C01I C01T C01S 7(2) . . . . ? C00T C01Y C02M C01S 1(3) . . . . ? C00U C00S C00Y C00Q 175.0(12) . . . . ? C00U C00S C00Y C00V -3(2) . . . . ? C00U C00X N011 C01D 62.1(19) . . . . ? C00U C00X N011 C01U -111.5(16) . . . . ? C00U C00X C015 C012 1.3(19) . . . . ? C00V C016 C01L C019 -7.2(19) . . . . ? C00V C016 N2 C5 -64.1(14) . . . . ? C00V C016 N2 C1Q 137.9(10) . . . . ? C00V C016 N2A C5A -72(2) . . . . ? C00V C016 N2A C17 98(2) . . . . ? C00W C00N C01X C01C 2.7(19) . . . . ? C00W C01I C01T C01S 179.1(15) . . . . ? C00W C01Q C01R C01C -4(2) . . . . ? C00W C01Q C01R N01H 175.8(11) . . . . ? C00X N011 C01D C01F 9(2) . . . . ? C00X N011 C01D C01W -174.9(13) . . . . ? C00X N011 C01U C028 -9(3) . . . . ? C00X N011 C01U C02A 171.4(14) . . . . ? C00Y C00Q C019 C01L -7.3(19) . . . . ? C00Y C00S C00U C00X -178.9(11) . . . . ? C00Y C00V C016 C01L 2.4(19) . . . . ? C00Y C00V C016 N2 -179.1(10) . . . . ? C00Y C00V C016 N2A 175.1(14) . . . . ? C00Z C00H N00I C3 -7.9(19) . . . . ? C00Z C00H N00I C00J -180.0(11) . . . . ? C00Z C00H C00O C00G -179.3(11) . . . . ? C00Z C00H C00O C018 -0.4(17) . . . . ? C010 C025 C02K C017 3(3) . . . . ? C010 C025 C02K N6 151.8(15) . . . . ? C010 C025 C02K N1 -150.3(14) . . . . ? N011 C00X C015 C012 -171.7(13) . . . . ? N011 C01D C01F C02B 179.3(16) . . . . ? N011 C01D C01W C020 177.1(14) . . . . ? N011 C01D C01W C02A 3.8(17) . . . . ? N011 C01U C028 C02W 174.2(18) . . . . ? N011 C01U C02A C01W 6(2) . . . . ? N011 C01U C02A C02X 176.8(14) . . . . ? C012 C00L N00P C009 9(2) . . . . ? C012 C00L N00P C00Q 179.6(13) . . . . ? C012 C00L C00S C00U 4.6(17) . . . . ? C012 C00L C00S C00Y 179.8(11) . . . . ? C015 C00X N011 C01D -125.1(14) . . . . ? C015 C00X N011 C01U 61.3(18) . . . . ? C016 C00V C00Y C00Q -0.1(18) . . . . ? C016 C00V C00Y C00S 177.3(12) . . . . ? C017 C00G C00J N00I -179.1(12) . . . . ? C017 C00G C00J C010 -2.6(19) . . . . ? C017 C00G C00O C00H -179.8(15) . . . . ? C017 C00G C00O C018 2(2) . . . . ? C017 C02K N6 C10 74.6(19) . . . . ? C017 C02K N6 C13 -113.9(12) . . . . ? C017 C02K N1 C1E 99.9(15) . . . . ? C017 C02K N1 C1H -59(2) . . . . ? C018 C01B C029 C00Z -5(2) . . . . ? C019 C00Q C00Y C00S -175.7(11) . . . . ? C019 C00Q C00Y C00V 2.4(16) . . . . ? C01A N01H C01R C01C -54(2) . . . . ? C01A N01H C01R C01Q 125.5(17) . . . . ? C01A C01J C01K C01E 3.1(17) . . . . ? C01A C01J C01K C023 -179.8(18) . . . . ? C01A C01J C02N C02R -3(3) . . . . ? C01A C024 C02J C02R 1(3) . . . . ? C01B N00K C00N C00W -179.9(13) . . . . ? C01B N00K C00N C01X 3(2) . . . . ? C01B N00K C00T C01I 177.0(13) . . . . ? C01B N00K C00T C01Y 4(3) . . . . ? C01D N011 C01U C028 176.2(17) . . . . ? C01D N011 C01U C02A -3.3(16) . . . . ? C01D C01F C02B C02F -2(3) . . . . ? C01D C01W C020 C02F 7(2) . . . . ? C01D C01W C02A C01U -6(2) . . . . ? C01D C01W C02A C02X -174.6(18) . . . . ? C01E N01H C01R C01C 130.1(16) . . . . ? C01E N01H C01R C01Q -50(2) . . . . ? C01E C01K C023 C02O -5(2) . . . . ? C01E C02C C02E C02O -8(3) . . . . ? C01F C01D C01W C020 -6(2) . . . . ? C01F C01D C01W C02A -179.2(13) . . . . ? C01F C02B C02F C020 4(3) . . . . ? C01G C3 N00I C00H -65.1(18) . . . . ? C01G C3 N00I C00J 105.6(16) . . . . ? C01G C3 C01Z C01N 3(2) . . . . ? N01H C01A C01J C01K -6.1(16) . . . . ? N01H C01A C01J C02N 179.7(15) . . . . ? N01H C01A C024 C02J -177.4(16) . . . . ? N01H C01E C01K C01J 1.1(18) . . . . ? N01H C01E C01K C023 -176.5(15) . . . . ? N01H C01E C02C C02E -177.7(19) . . . . ? C01I C00T C01Y C02M 2(2) . . . . ? C01I C00W C01Q C01R -179.4(14) . . . . ? C01J C01A N01H C01E 7.0(17) . . . . ? C01J C01A N01H C01R -168.9(15) . . . . ? C01J C01A C024 C02J -4(2) . . . . ? C01J C01K C023 C02O 178.1(16) . . . . ? C01J C02N C02R C02J 1(3) . . . . ? C01K C01E N01H C01A -5.0(19) . . . . ? C01K C01E N01H C01R 171.0(15) . . . . ? C01K C01E C02C C02E 7(3) . . . . ? C01K C01J C02N C02R -175.9(18) . . . . ? C01K C023 C02O C02E 4(3) . . . . ? C01L C016 N2 C5 114.3(14) . . . . ? C01L C016 N2 C1Q -43.8(15) . . . . ? C01L C016 N2A C5A 101.8(12) . . . . ? C01L C016 N2A C17 -88.3(12) . . . . ? C01M C4 C01N C01Z 3(2) . . . . ? C01N C4 C01M C01G -1(2) . . . . ? C01Q C00W C01I C00T 178.8(14) . . . . ? C01Q C00W C01I C01T 6(3) . . . . ? C01R C01C C01X C00N -2.5(19) . . . . ? C01T C01S C02M C01Y -1(3) . . . . ? C01T C01S N4 C2J 144.7(10) . . . . ? C01T C01S N4 C2M -47.2(19) . . . . ? C01T C01S N4A C34 107(2) . . . . ? C01T C01S N4A C37 -84.1(19) . . . . ? C01U N011 C01D C01F -176.8(14) . . . . ? C01U N011 C01D C01W -0.3(15) . . . . ? C01U C028 C02W C031 10(4) . . . . ? C01U C02A C02X C031 8(3) . . . . ? C01W C01D C01F C02B 3(2) . . . . ? C01W C020 C02F C02B -7(3) . . . . ? C01W C02A C02X C031 176(2) . . . . ? C01X C00N C00W C01I 179.2(12) . . . . ? C01X C00N C00W C01Q -3.6(19) . . . . ? C01X C01C C01R N01H -176.8(12) . . . . ? C01X C01C C01R C01Q 3(2) . . . . ? C01Y C00T C01I C00W 179.5(13) . . . . ? C01Y C00T C01I C01T -6(2) . . . . ? C01Z C3 N00I C00H 113.4(16) . . . . ? C01Z C3 N00I C00J -75.9(17) . . . . ? C01Z C3 C01G C01M -1(2) . . . . ? C020 C01W C02A C01U -177(2) . . . . ? C020 C01W C02A C02X 14(4) . . . . ? C024 C01A N01H C01E -178.5(16) . . . . ? C024 C01A N01H C01R 6(3) . . . . ? C024 C01A C01J C01K 178.8(13) . . . . ? C024 C01A C01J C02N 5(2) . . . . ? C024 C02J C02R C02N 0(3) . . . . ? C025 C02K N6 C10 -77(3) . . . . ? C025 C02K N6 C13 94.4(18) . . . . ? C025 C02K N1 C1E -106.3(14) . . . . ? C025 C02K N1 C1H 95.0(16) . . . . ? C028 C01U C02A C01W -173.7(16) . . . . ? C028 C01U C02A C02X -3(3) . . . . ? C028 C02W C031 C02X -4(5) . . . . ? C02A C01U C028 C02W -6(3) . . . . ? C02A C01W C020 C02F 178(2) . . . . ? C02A C02X C031 C02W -5(5) . . . . ? C02C C01E N01H C01A 178.9(18) . . . . ? C02C C01E N01H C01R -5(3) . . . . ? C02C C01E C01K C01J 177.4(16) . . . . ? C02C C01E C01K C023 0(3) . . . . ? C02C C02E C02O C023 2(4) . . . . ? C02M C01S C01T C01I -3(2) . . . . ? C02M C01S N4 C2J -39(3) . . . . ? C02M C01S N4 C2M 129(2) . . . . ? C02M C01S N4A C34 -74.8(17) . . . . ? C02M C01S N4A C37 94.3(17) . . . . ? C02N C01J C01K C01E 176.2(19) . . . . ? C02N C01J C01K C023 -7(3) . . . . ? C10 C11 C12 C13 -0.1 . . . . ? C10 C11 C12 C1A 179.6 . . . . ? C10 C11 C18 C16 -0.2 . . . . ? C10 C14 C15 C16 -0.2 . . . . ? C11 C10 N6 C02K 171.1(19) . . . . ? C11 C10 N6 C13 -0.2 . . . . ? C11 C10 C14 C15 0.0 . . . . ? C11 C12 C13 N6 -0.1 . . . . ? C11 C12 C13 C1D 179.8 . . . . ? C11 C12 C1A C1B -179.5 . . . . ? C12 C11 C18 C16 179.5 . . . . ? C12 C13 N6 C02K -174.3(12) . . . . ? C12 C13 N6 C10 0.2 . . . . ? C12 C13 C1D C1C -0.2 . . . . ? C12 C1A C1B C1C -0.3 . . . . ? C12 C1A C1B N7 165.2(15) . . . . ? C13 C12 C1A C1B 0.2 . . . . ? N6 C10 C11 C12 0.2 . . . . ? N6 C10 C11 C18 179.9 . . . . ? N6 C10 C14 C15 -179.7 . . . . ? N6 C13 C1D C1C 179.6 . . . . ? C14 C10 C11 C12 -179.6 . . . . ? C14 C10 C11 C18 0.2 . . . . ? C14 C10 N6 C02K -9.1(19) . . . . ? C14 C10 N6 C13 179.5 . . . . ? C14 C15 C16 C18 0.2 . . . . ? C14 C15 C16 N3 173.9(13) . . . . ? C15 C16 C18 C11 0.0 . . . . ? C15 C16 N3 C27 -106.6(10) . . . . ? C15 C16 N3 C2A 78.3(12) . . . . ? C18 C11 C12 C13 -179.8 . . . . ? C18 C11 C12 C1A -0.1 . . . . ? C18 C16 N3 C27 67.2(12) . . . . ? C18 C16 N3 C2A -108.0(8) . . . . ? C1A C12 C13 N6 -179.8 . . . . ? C1A C12 C13 C1D 0.0 . . . . ? C1A C1B C1C C1D 0.1 . . . . ? C1A C1B N7 C3G -17.6(18) . . . . ? C1A C1B N7 C3J 142.2(7) . . . . ? C1B C1C C1D C13 0.1 . . . . ? C1C C1B N7 C3G 148.5(9) . . . . ? C1C C1B N7 C3J -51.7(15) . . . . ? C1D C13 N6 C02K 5.9(12) . . . . ? C1D C13 N6 C10 -179.6 . . . . ? C1E C1F C1G C1H -0.1 . . . . ? C1E C1F C1G C1M 179.6 . . . . ? C1E C1F C1L C1K -0.3 . . . . ? C1E C1I C1J C1K -0.2 . . . . ? C1F C1E N1 C02K -164.7(13) . . . . ? C1F C1E N1 C1H -0.2 . . . . ? C1F C1E C1I C1J 0.0 . . . . ? C1F C1G C1H N1 0.0 . . . . ? C1F C1G C1H C1P 179.7 . . . . ? C1F C1G C1M C1N -179.4 . . . . ? C1G C1F C1L C1K 179.5 . . . . ? C1G C1H N1 C02K 159.2(18) . . . . ? C1G C1H N1 C1E 0.1 . . . . ? C1G C1H C1P C1O -0.2 . . . . ? C1G C1M C1N C1O -0.2 . . . . ? C1G C1M C1N N5 169.9(17) . . . . ? C1H C1G C1M C1N 0.2 . . . . ? N1 C1E C1F C1G 0.1 . . . . ? N1 C1E C1F C1L 180.0 . . . . ? N1 C1E C1I C1J -179.7 . . . . ? N1 C1H C1P C1O 179.5 . . . . ? C1I C1E C1F C1G -179.6 . . . . ? C1I C1E C1F C1L 0.2 . . . . ? C1I C1E N1 C02K 14.9(13) . . . . ? C1I C1E N1 C1H 179.5 . . . . ? C1I C1J C1K C1L 0.1 . . . . ? C1I C1J C1K N8 165.7(15) . . . . ? C1J C1K C1L C1F 0.1 . . . . ? C1J C1K N8 C3S -77(2) . . . . ? C1J C1K N8 C3V 94.3(13) . . . . ? C1L C1F C1G C1H -179.9 . . . . ? C1L C1F C1G C1M -0.2 . . . . ? C1L C1K N8 C3S 88(2) . . . . ? C1L C1K N8 C3V -100.7(13) . . . . ? C1M C1G C1H N1 -179.8 . . . . ? C1M C1G C1H C1P 0.0 . . . . ? C1M C1N C1O C1P 0.1 . . . . ? C1M C1N N5 C6 -75.6(16) . . . . ? C1M C1N N5 C2V 102.3(13) . . . . ? C1N C1O C1P C1H 0.1 . . . . ? C1O C1N N5 C6 95.6(12) . . . . ? C1O C1N N5 C2V -86.5(12) . . . . ? C1P C1H N1 C02K -20.6(18) . . . . ? C1P C1H N1 C1E -179.6 . . . . ? C5 C8 C9 C1Q -0.1 . . . . ? C5 C8 C9 C1V 179.6 . . . . ? C5 C8 C1U C1T -0.2 . . . . ? C5 C1R C1S C1T -0.2 . . . . ? C8 C5 N2 C016 -159.9(12) . . . . ? C8 C5 N2 C1Q -0.2 . . . . ? C8 C5 C1R C1S 0.0 . . . . ? C8 C9 C1Q N2 0.0 . . . . ? C8 C9 C1Q C1Y 179.7 . . . . ? C8 C9 C1V C1W -179.5 . . . . ? C9 C8 C1U C1T 179.5 . . . . ? C9 C1Q N2 C016 162.2(10) . . . . ? C9 C1Q N2 C5 0.1 . . . . ? C9 C1Q C1Y C1X -0.2 . . . . ? C9 C1V C1W C1X -0.2 . . . . ? C1Q C9 C1V C1W 0.1 . . . . ? N2 C016 C01L C019 174.6(13) . . . . ? N2 C5 C8 C9 0.2 . . . . ? N2 C5 C8 C1U 180.0 . . . . ? N2 C5 C1R C1S -179.7 . . . . ? N2 C1Q C1Y C1X 179.5 . . . . ? C1R C5 C8 C9 -179.6 . . . . ? C1R C5 C8 C1U 0.2 . . . . ? C1R C5 N2 C016 19.8(12) . . . . ? C1R C5 N2 C1Q 179.5 . . . . ? C1R C1S C1T C1U 0.2 . . . . ? C1S C1T C1U C8 0.1 . . . . ? C1U C8 C9 C1Q -179.9 . . . . ? C1U C8 C9 C1V -0.2 . . . . ? C1V C9 C1Q N2 -179.7 . . . . ? C1V C9 C1Q C1Y 0.0 . . . . ? C1V C1W C1X C1Y 0.0 . . . . ? C1W C1X C1Y C1Q 0.2 . . . . ? C1Y C1Q N2 C016 -17.5(10) . . . . ? C1Y C1Q N2 C5 -179.6 . . . . ? C5A C8A C9A C17 0.0 . . . . ? C5A C8A C9A C23 179.6 . . . . ? C5A C8A C22 C21 -0.3 . . . . ? C5A C1Z C20 C21 -0.2 . . . . ? C8A C5A N2A C016 171.2(15) . . . . ? C8A C5A N2A C17 -0.2 . . . . ? C8A C5A C1Z C20 0.0 . . . . ? C8A C9A C17 N2A -0.1 . . . . ? C8A C9A C17 C26 179.7 . . . . ? C8A C9A C23 C24 -179.5 . . . . ? C9A C8A C22 C21 179.5 . . . . ? C9A C17 N2A C016 -171.0(16) . . . . ? C9A C17 N2A C5A 0.2 . . . . ? C9A C17 C26 C25 -0.2 . . . . ? C9A C23 C24 C25 -0.2 . . . . ? C17 C9A C23 C24 0.1 . . . . ? N2A C016 C01L C019 177.7(12) . . . . ? N2A C5A C8A C9A 0.1 . . . . ? N2A C5A C8A C22 180.0 . . . . ? N2A C5A C1Z C20 -179.7 . . . . ? N2A C17 C26 C25 179.6 . . . . ? C1Z C5A C8A C9A -179.6 . . . . ? C1Z C5A C8A C22 0.2 . . . . ? C1Z C5A N2A C016 -9.1(15) . . . . ? C1Z C5A N2A C17 179.5 . . . . ? C1Z C20 C21 C22 0.1 . . . . ? C20 C21 C22 C8A 0.1 . . . . ? C22 C8A C9A C17 -179.8 . . . . ? C22 C8A C9A C23 -0.2 . . . . ? C23 C9A C17 N2A -179.7 . . . . ? C23 C9A C17 C26 0.1 . . . . ? C23 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C17 0.2 . . . . ? C26 C17 N2A C016 9.2(16) . . . . ? C26 C17 N2A C5A -179.6 . . . . ? C27 C28 C29 C2A -0.1 . . . . ? C27 C28 C29 C2F 179.6 . . . . ? C27 C28 C2E C2D -0.2 . . . . ? C27 C2B C2C C2D -0.1 . . . . ? C28 C27 N3 C16 -175.9(13) . . . . ? C28 C27 N3 C2A -0.2 . . . . ? C28 C27 C2B C2C 0.0 . . . . ? C28 C29 C2A N3 0.0 . . . . ? C28 C29 C2A C2I 179.7 . . . . ? C28 C29 C2F C2G -179.5 . . . . ? C29 C28 C2E C2D 179.5 . . . . ? C29 C2A N3 C16 176.1(12) . . . . ? C29 C2A N3 C27 0.2 . . . . ? C29 C2A C2I C2H -0.2 . . . . ? C29 C2F C2G C2H -0.2 . . . . ? C2A C29 C2F C2G 0.2 . . . . ? N3 C16 C18 C11 -173.6(13) . . . . ? N3 C27 C28 C29 0.2 . . . . ? N3 C27 C28 C2E 180.0 . . . . ? N3 C27 C2B C2C -179.8 . . . . ? N3 C2A C2I C2H 179.5 . . . . ? C2B C27 C28 C29 -179.6 . . . . ? C2B C27 C28 C2E 0.1 . . . . ? C2B C27 N3 C16 3.9(13) . . . . ? C2B C27 N3 C2A 179.6 . . . . ? C2B C2C C2D C2E 0.1 . . . . ? C2C C2D C2E C28 0.0 . . . . ? C2E C28 C29 C2A -179.8 . . . . ? C2E C28 C29 C2F -0.1 . . . . ? C2F C29 C2A N3 -179.7 . . . . ? C2F C29 C2A C2I 0.0 . . . . ? C2F C2G C2H C2I 0.0 . . . . ? C2G C2H C2I C2A 0.1 . . . . ? C2I C2A N3 C16 -3.6(12) . . . . ? C2I C2A N3 C27 -179.6 . . . . ? C2J C2K C2L C2M -0.1 . . . . ? C2J C2K C2L C2R 179.6 . . . . ? C2J C2K C2Q C2P -0.2 . . . . ? C2J C2N C2O C2P -0.2 . . . . ? C2K C2J N4 C01S 171.3(13) . . . . ? C2K C2J N4 C2M -0.2 . . . . ? C2K C2J C2N C2O 0.0 . . . . ? C2K C2L C2M N4 0.0 . . . . ? C2K C2L C2M C2U 179.8 . . . . ? C2K C2L C2R C2S -179.5 . . . . ? C2L C2K C2Q C2P 179.5 . . . . ? C2L C2M N4 C01S -168.2(18) . . . . ? C2L C2M N4 C2J 0.2 . . . . ? C2L C2M C2U C2T -0.2 . . . . ? C2L C2R C2S C2T -0.2 . . . . ? C2M C2L C2R C2S 0.1 . . . . ? N4 C01S C01T C01I 173.6(14) . . . . ? N4 C01S C02M C01Y -177(2) . . . . ? N4 C2J C2K C2L 0.2 . . . . ? N4 C2J C2K C2Q 179.9 . . . . ? N4 C2J C2N C2O -179.7 . . . . ? N4 C2M C2U C2T 179.6 . . . . ? C2N C2J C2K C2L -179.6 . . . . ? C2N C2J C2K C2Q 0.2 . . . . ? C2N C2J N4 C01S -9.0(13) . . . . ? C2N C2J N4 C2M 179.5 . . . . ? C2N C2O C2P C2Q 0.2 . . . . ? C2O C2P C2Q C2K 0.0 . . . . ? C2Q C2K C2L C2M -179.8 . . . . ? C2Q C2K C2L C2R -0.1 . . . . ? C2R C2L C2M N4 -179.8 . . . . ? C2R C2L C2M C2U 0.0 . . . . ? C2R C2S C2T C2U 0.0 . . . . ? C2S C2T C2U C2M 0.1 . . . . ? C2U C2M N4 C01S 12.0(18) . . . . ? C2U C2M N4 C2J -179.6 . . . . ? C6 C7 C19 C2V -0.1 . . . . ? C6 C7 C19 C30 179.6 . . . . ? C6 C7 C2Z C2Y -0.2 . . . . ? C6 C2W C2X C2Y -0.2 . . . . ? C7 C6 N5 C1N 178.0(16) . . . . ? C7 C6 N5 C2V -0.2 . . . . ? C7 C6 C2W C2X 0.0 . . . . ? C7 C19 C2V N5 0.0 . . . . ? C7 C19 C2V C33 179.7 . . . . ? C7 C19 C30 C31 -179.5 . . . . ? C19 C7 C2Z C2Y 179.5 . . . . ? C19 C2V N5 C1N -178.1(16) . . . . ? C19 C2V N5 C6 0.2 . . . . ? C19 C2V C33 C32 -0.2 . . . . ? C19 C30 C31 C32 -0.2 . . . . ? C2V C19 C30 C31 0.2 . . . . ? N5 C1N C1O C1P -172.0(14) . . . . ? N5 C6 C7 C19 0.2 . . . . ? N5 C6 C7 C2Z 180.0 . . . . ? N5 C6 C2W C2X -179.7 . . . . ? N5 C2V C33 C32 179.6 . . . . ? C2W C6 C7 C19 -179.6 . . . . ? C2W C6 C7 C2Z 0.2 . . . . ? C2W C6 N5 C1N -2.3(16) . . . . ? C2W C6 N5 C2V 179.6 . . . . ? C2W C2X C2Y C2Z 0.1 . . . . ? C2X C2Y C2Z C7 0.1 . . . . ? C2Z C7 C19 C2V -179.8 . . . . ? C2Z C7 C19 C30 -0.2 . . . . ? C30 C19 C2V N5 -179.8 . . . . ? C30 C19 C2V C33 0.0 . . . . ? C30 C31 C32 C33 0.0 . . . . ? C31 C32 C33 C2V 0.1 . . . . ? C33 C2V N5 C1N 2.2(16) . . . . ? C33 C2V N5 C6 -179.6 . . . . ? C34 C35 C36 C37 -0.1 . . . . ? C34 C35 C36 C3C 179.6 . . . . ? C34 C35 C3B C3A -0.3 . . . . ? C34 C38 C39 C3A -0.2 . . . . ? C35 C34 N4A C01S 170.0(15) . . . . ? C35 C34 N4A C37 -0.2 . . . . ? C35 C34 C38 C39 0.0 . . . . ? C35 C36 C37 N4A 0.0 . . . . ? C35 C36 C37 C3F 179.8 . . . . ? C35 C36 C3C C3D -179.5 . . . . ? C36 C35 C3B C3A 179.5 . . . . ? C36 C37 N4A C01S -170.9(14) . . . . ? C36 C37 N4A C34 0.1 . . . . ? C36 C37 C3F C3E -0.2 . . . . ? C36 C3C C3D C3E -0.2 . . . . ? C37 C36 C3C C3D 0.2 . . . . ? N4A C01S C01T C01I 174.9(16) . . . . ? N4A C01S C02M C01Y -179.6(19) . . . . ? N4A C34 C35 C36 0.2 . . . . ? N4A C34 C35 C3B 180.0 . . . . ? N4A C34 C38 C39 -179.7 . . . . ? N4A C37 C3F C3E 179.5 . . . . ? C38 C34 C35 C36 -179.6 . . . . ? C38 C34 C35 C3B 0.2 . . . . ? C38 C34 N4A C01S -10.3(15) . . . . ? C38 C34 N4A C37 179.5 . . . . ? C38 C39 C3A C3B 0.1 . . . . ? C39 C3A C3B C35 0.2 . . . . ? C3B C35 C36 C37 -179.9 . . . . ? C3B C35 C36 C3C -0.2 . . . . ? C3C C36 C37 N4A -179.8 . . . . ? C3C C36 C37 C3F 0.0 . . . . ? C3C C3D C3E C3F 0.0 . . . . ? C3D C3E C3F C37 0.2 . . . . ? C3F C37 N4A C01S 9.3(14) . . . . ? C3F C37 N4A C34 -179.6 . . . . ? C3G C3H C3I C3J -0.1 . . . . ? C3G C3H C3I C3O 179.6 . . . . ? C3G C3H C3N C3M -0.2 . . . . ? C3G C3K C3L C3M -0.2 . . . . ? C3H C3G N7 C1B 161.3(19) . . . . ? C3H C3G N7 C3J -0.2 . . . . ? C3H C3G C3K C3L 0.0 . . . . ? C3H C3I C3J N7 -0.1 . . . . ? C3H C3I C3J C3R 179.8 . . . . ? C3H C3I C3O C3P -179.5 . . . . ? C3I C3H C3N C3M 179.5 . . . . ? C3I C3J N7 C1B -163.1(17) . . . . ? C3I C3J N7 C3G 0.2 . . . . ? C3I C3J C3R C3Q -0.2 . . . . ? C3I C3O C3P C3Q -0.1 . . . . ? C3J C3I C3O C3P 0.1 . . . . ? N7 C1B C1C C1D -166.0(14) . . . . ? N7 C3G C3H C3I 0.2 . . . . ? N7 C3G C3H C3N 180.0 . . . . ? N7 C3G C3K C3L -179.7 . . . . ? N7 C3J C3R C3Q 179.6 . . . . ? C3K C3G C3H C3I -179.6 . . . . ? C3K C3G C3H C3N 0.2 . . . . ? C3K C3G N7 C1B -18.9(19) . . . . ? C3K C3G N7 C3J 179.5 . . . . ? C3K C3L C3M C3N 0.2 . . . . ? C3L C3M C3N C3H 0.0 . . . . ? C3N C3H C3I C3J -179.8 . . . . ? C3N C3H C3I C3O -0.2 . . . . ? C3O C3I C3J N7 -179.8 . . . . ? C3O C3I C3J C3R 0.1 . . . . ? C3O C3P C3Q C3R 0.0 . . . . ? C3P C3Q C3R C3J 0.2 . . . . ? C3R C3J N7 C1B 17.0(17) . . . . ? C3R C3J N7 C3G -179.6 . . . . ? C3S C3T C3U C3V 0.0 . . . . ? C3S C3T C3U C40 179.6 . . . . ? C3S C3T C3Z C3Y -0.2 . . . . ? C3S C3W C3X C3Y -0.2 . . . . ? C3T C3S N8 C1K 171(3) . . . . ? C3T C3S N8 C3V -0.2 . . . . ? C3T C3S C3W C3X 0.0 . . . . ? C3T C3U C3V N8 0.0 . . . . ? C3T C3U C3V C43 179.7 . . . . ? C3T C3U C40 C41 -179.5 . . . . ? C3U C3T C3Z C3Y 179.5 . . . . ? C3U C3V N8 C1K -173(2) . . . . ? C3U C3V N8 C3S 0.1 . . . . ? C3U C3V C43 C42 -0.2 . . . . ? C3U C40 C41 C42 -0.1 . . . . ? C3V C3U C40 C41 0.1 . . . . ? N8 C1K C1L C1F -163.7(17) . . . . ? N8 C3S C3T C3U 0.1 . . . . ? N8 C3S C3T C3Z 179.9 . . . . ? N8 C3S C3W C3X -179.7 . . . . ? N8 C3V C43 C42 179.5 . . . . ? C3W C3S C3T C3U -179.6 . . . . ? C3W C3S C3T C3Z 0.2 . . . . ? C3W C3S N8 C1K -9(3) . . . . ? C3W C3S N8 C3V 179.5 . . . . ? C3W C3X C3Y C3Z 0.2 . . . . ? C3X C3Y C3Z C3T 0.0 . . . . ? C3Z C3T C3U C3V -179.8 . . . . ? C3Z C3T C3U C40 -0.2 . . . . ? C40 C3U C3V N8 -179.7 . . . . ? C40 C3U C3V C43 0.1 . . . . ? C40 C41 C42 C43 0.0 . . . . ? C41 C42 C43 C3V 0.2 . . . . ? C43 C3V N8 C1K 7(2) . . . . ? C43 C3V N8 C3S -179.6 . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.131 0.750 126.2 4.2 ? 2 0.000 0.500 -0.864 1752.7 71.6 ? 3 0.000 0.869 0.250 126.2 4.2 ? 4 0.169 0.000 0.425 7.1 0.0 ? 5 0.169 0.000 0.925 7.1 0.0 ? 6 0.331 0.500 0.075 7.1 0.0 ? 7 0.331 0.500 0.575 7.1 0.0 ? 8 0.500 0.000 -0.785 1752.7 71.6 ? 9 0.500 0.369 0.250 126.2 4.2 ? 10 0.500 0.631 0.750 126.2 4.2 ? 11 0.669 0.500 0.425 7.1 0.0 ? 12 0.669 0.500 0.925 7.1 0.0 ? 13 0.831 0.000 0.075 7.1 0.0 ? 14 0.831 0.000 0.575 7.1 0.0 ?