#------------------------------------------------------------------------------ #$Date: 2024-10-12 01:12:32 +0300 (Sat, 12 Oct 2024) $ #$Revision: 295438 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572862.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_1572862 loop_ _publ_author_name 'Kumar, Rakesh' 'Chmielewski, Piotr J.' 'Lis, Tadeusz' 'Czarnecki, Miros\/law' 'St\;epie\'n, Marcin' _publ_section_title ; Pentacosacyclenes: Cruciform Molecular Nanocarbons Based on Cyclooctatetraene ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05938G _journal_year 2024 _chemical_formula_moiety 'C144 H100 N4 O8, 14(C7 H8)' _chemical_formula_sum 'C242 H212 N4 O8' _chemical_formula_weight 3304.14 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2023-10-11 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2024-09-02 deposited with the CCDC. 2024-10-08 downloaded from the CCDC. ; _cell_angle_alpha 69.30(2) _cell_angle_beta 84.33(2) _cell_angle_gamma 76.83(2) _cell_formula_units_Z 2 _cell_length_a 16.846(2) _cell_length_b 22.876(6) _cell_length_c 25.515(4) _cell_measurement_reflns_used 33935 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 45 _cell_measurement_theta_min 1.8 _cell_volume 8954(3) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 150' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix-Arc 150' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_unetI/netI 0.0374 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 55865 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.000 _diffrn_reflns_theta_max 73.917 _diffrn_reflns_theta_min 1.851 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.559 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.55943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark violet' _exptl_crystal_density_diffrn 1.225 _exptl_crystal_description plate _exptl_crystal_F_000 3512 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.765 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.246 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1880 _refine_ls_number_reflns 55865 _refine_ls_number_restraints 25 _refine_ls_restrained_S_all 1.250 _refine_ls_R_factor_all 0.1709 _refine_ls_R_factor_gt 0.1195 _refine_ls_shift/su_max 0.004 _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 0.3290 _refine_ls_wR_factor_ref 0.3687 _reflns_Friedel_coverage 0.000 _reflns_number_gt 31752 _reflns_number_total 55865 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05938g3.cif _cod_data_source_block rk245t _cod_depositor_comments ; The following automatic conversions were performed: data item '_atom_sites_solution_primary' value 'direct methods' was changed to 'direct'. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1572862 _shelxl_version_number 2013-2 _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. ; _shelx_estimated_absorpt_t_max 0.989 _shelx_estimated_absorpt_t_min 0.833 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.61462 0.38538 2. Restrained distances C1E-C7E 1.5 with sigma of 0.01 C1G-C7G = C1F-C7F 1.5 with sigma of 0.01 C1J-C7J 1.5 with sigma of 0.01 C1K-C7K 1.5 with sigma of 0.01 C7L-C2L 2.5 with sigma of 0.02 C1M-C7M 1.5 with sigma of 0.02 C6M-C7M = C2M-C7M 2.45 with sigma of 0.02 C7N-C1N = C7N1-C1N1 1.5 with sigma of 0.01 C1O-C7O = C1O1-C7O1 1.5 with sigma of 0.01 C2P-C7P 2.5 with sigma of 0.02 C1P-C7P = C1P1-C7P1 1.54 with sigma of 0.01 C1Q-C7Q = C1Q1-C7Q1 1.5 with sigma of 0.01 C2Q-C7Q = C6Q-C7Q = C2Q1-C7Q1 = C6Q1-C7Q1 2.45 with sigma of 0.02 C7S-C1S 1.5 with sigma of 0.01 C7S-C2S = C7S-C6S 2.45 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uiso(C1M) = Uiso(C2M) = Uiso(C3M) = Uiso(C4M) = Uiso(C5M) = Uiso(C6M) Uiso(C1O) = Uiso(C2O) = Uiso(C3O) = Uiso(C4O) = Uiso(C5O) = Uiso(C6O) = Uiso(C7O) = Uiso(C1O1) = Uiso(C2O1) = Uiso(C3O1) = Uiso(C4O1) = Uiso(C5O1) = Uiso(C6O1) = Uiso(C7O1) Uiso(C1P) = Uiso(C2P) = Uiso(C3P) = Uiso(C4P) = Uiso(C5P) = Uiso(C6P) = Uiso(C7P) = Uiso(C1P1) = Uiso(C2P1) = Uiso(C3P1) = Uiso(C4P1) = Uiso(C5P1) = Uiso(C6P1) = Uiso(C7P1) Uiso(C1Q) = Uiso(C2Q) = Uiso(C3Q) = Uiso(C4Q) = Uiso(C5Q) = Uiso(C6Q) = Uiso(C7Q) = Uiso(C1Q1) = Uiso(C2Q1) = Uiso(C3Q1) = Uiso(C4Q1) = Uiso(C5Q1) = Uiso(C6Q1) = Uiso(C7Q1) Uiso(C1S) = Uiso(C2S) = Uiso(C3S) = Uiso(C4S) = Uiso(C5S) = Uiso(C6S) = Uiso(C7S) 4. Others Fixed Sof: C1H(0.5) C2H(0.5) H2H(0.5) C3H(0.5) H3H(0.5) C4H(0.5) H4H(0.5) C5H(0.5) H5H(0.5) C6H(0.5) H6H(0.5) C7H(0.5) H7H1(0.5) H7H2(0.5) H7H3(0.5) C1H1(0.5) C2H1(0.5) H2H1(0.5) C3H1(0.5) H3H1(0.5) C4H1(0.5) H4H1(0.5) C5H1(0.5) H5H1(0.5) C6H1(0.5) H6H1(0.5) C7H1(0.5) H7H4(0.5) H7H5(0.5) H7H6(0.5) C1I(0.5) C2I(0.5) H2I(0.5) C3I(0.5) H3I(0.5) C4I(0.5) H4I(0.5) C5I(0.5) H5I(0.5) C6I(0.5) H6I(0.5) C7I(0.5) H7I1(0.5) H7I2(0.5) H7I3(0.5) C1I1(0.5) C2I1(0.5) H2I1(0.5) C3I1(0.5) H3I1(0.5) C4I1(0.5) H4I1(0.5) C5I1(0.5) H5I1(0.5) C6I1(0.5) H6I1(0.5) C7I1(0.5) H7I4(0.5) H7I5(0.5) H7I6(0.5) C1K(0.5) C2K(0.5) H2K(0.5) C3K(0.5) H3K(0.5) C4K(0.5) H4K(0.5) C5K(0.5) H5K(0.5) C6K(0.5) H6K(0.5) C7K(0.5) H7K1(0.5) H7K2(0.5) H7K3(0.5) C1K1(0.5) C2K1(0.5) H2K1(0.5) C3K1(0.5) H3K1(0.5) C4K1(0.5) H4K1(0.5) C5K1(0.5) H5K1(0.5) C6K1(0.5) H6K1(0.5) C7K1(0.5) H7K4(0.5) H7K5(0.5) H7K6(0.5) C1L(0.5) C2L(0.5) H2L(0.5) C3L(0.5) H3L(0.5) C4L(0.5) H4L(0.5) C5L(0.5) H5L(0.5) C6L(0.5) H6L(0.5) C7L(0.5) H7L1(0.5) H7L2(0.5) H7L3(0.5) C1L1(0.5) C2L1(0.5) H2L1(0.5) C3L1(0.5) H3L1(0.5) C4L1(0.5) H4L1(0.5) C5L1(0.5) H5L1(0.5) C6L1(0.5) H6L1(0.5) C7L1(0.5) H7L4(0.5) H7L5(0.5) H7L6(0.5) C1M(0.5) C2M(0.5) H2M(0.5) C3M(0.5) H3M(0.5) C4M(0.5) H4M(0.5) C5M(0.5) H5M(0.5) C6M(0.5) H6M(0.5) C7M(0.5) H7M1(0.5) H7M2(0.5) H7M3(0.5) C1M1(0.5) C2M1(0.5) H2M1(0.5) C3M1(0.5) H3M1(0.5) C4M1(0.5) H4M1(0.5) C5M1(0.5) H5M1(0.5) C6M1(0.5) H6M1(0.5) C7M1(0.5) H7M4(0.5) H7M5(0.5) H7M6(0.5) C1N(0.5) C2N(0.5) H2N(0.5) C3N(0.5) H3N(0.5) C4N(0.5) H4N(0.5) C5N(0.5) H5N(0.5) C6N(0.5) H6N(0.5) C7N(0.5) H7N1(0.5) H7N2(0.5) H7N3(0.5) C1N1(0.5) C2N1(0.5) H2N1(0.5) C3N1(0.5) H3N1(0.5) C4N1(0.5) H4N1(0.5) C5N1(0.5) H5N1(0.5) C6N1(0.5) H6N1(0.5) C7N1(0.5) H7N4(0.5) H7N5(0.5) H7N6(0.5) C1O(0.5) C2O(0.5) H2O(0.5) C3O(0.5) H3O(0.5) C4O(0.5) H4O(0.5) C5O(0.5) H5O(0.5) C6O(0.5) H6O(0.5) C7O(0.5) H7O1(0.5) H7O2(0.5) H7O3(0.5) C1O1(0.5) C2O1(0.5) H2O1(0.5) C3O1(0.5) H3O1(0.5) C4O1(0.5) H4O1(0.5) C5O1(0.5) H5O1(0.5) C6O1(0.5) H6O1(0.5) C7O1(0.5) H7O4(0.5) H7O5(0.5) H7O6(0.5) C1P(0.5) C2P(0.5) H2P(0.5) C3P(0.5) H3P(0.5) C4P(0.5) H4P(0.5) C5P(0.5) H5P(0.5) C6P(0.5) H6P(0.5) C7P(0.5) H7P1(0.5) H7P2(0.5) H7P3(0.5) C1P1(0.5) C2P1(0.5) H2P1(0.5) C3P1(0.5) H3P1(0.5) C4P1(0.5) H4P1(0.5) C5P1(0.5) H5P1(0.5) C6P1(0.5) H6P1(0.5) C7P1(0.5) H7P4(0.5) H7P5(0.5) H7P6(0.5) C1Q(0.5) C2Q(0.5) H2Q(0.5) C3Q(0.5) H3Q(0.5) C4Q(0.5) H4Q(0.5) C5Q(0.5) H5Q(0.5) C6Q(0.5) H6Q(0.5) C7Q(0.5) H7Q1(0.5) H7Q2(0.5) H7Q3(0.5) C1Q1(0.5) C2Q1(0.5) H2Q1(0.5) C3Q1(0.5) H3Q1(0.5) C4Q1(0.5) H4Q1(0.5) C5Q1(0.5) H5Q1(0.5) C6Q1(0.5) H6Q1(0.5) C7Q1(0.5) H7Q4(0.5) H7Q5(0.5) H7Q6(0.5) C1R(0.5) C2R(0.5) H2R(0.5) C3R(0.5) H3R(0.5) C4R(0.5) H4R(0.5) C5R(0.5) H5R(0.5) C6R(0.5) H6R(0.5) C7R(0.5) H7R1(0.5) H7R2(0.5) H7R3(0.5) C1S(0.5) C2S(0.5) H2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7S1(0.5) H7S2(0.5) H7S3(0.5) 5.a Riding coordinates: C7E(H7E1,H7E2,H7E3), C7F(H7F1,H7F2,H7F3), C7G(H7G1,H7G2,H7G3), C7H(H7H1,H7H2, H7H3), C7H1(H7H4,H7H5,H7H6), C7I(H7I1,H7I2,H7I3), C7I1(H7I4,H7I5,H7I6), C7J(H7J1,H7J2,H7J3), C7K(H7K1,H7K2,H7K3), C7K1(H7K4,H7K5,H7K6), C7L(H7L1,H7L2, H7L3), C7L1(H7L4,H7L5,H7L6), C7M(H7M1,H7M2,H7M3), C7M1(H7M4,H7M5,H7M6), C7N(H7N1,H7N2,H7N3), C7N1(H7N4,H7N5,H7N6), C7O(H7O1,H7O2,H7O3), C7O1(H7O4,H7O5, H7O6), C7P(H7P1,H7P2,H7P3), C7P1(H7P4,H7P5,H7P6), C7Q(H7Q1,H7Q2,H7Q3), C7Q1(H7Q4,H7Q5,H7Q6), C7R(H7R1,H7R2,H7R3), C7S(H7S1,H7S2,H7S3) 5.b Ternary CH refined with riding coordinates: C31A(H31A), C34A(H34A), C31B(H31B), C34B(H34B), C31C(H31C), C34C(H34C), C31D(H31D), C34D(H34D) 5.c Me refined with riding coordinates: C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C35A(H35A,H35B,H35C), C36A(H36A, H36B,H36C), C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C35B(H35D,H35E,H35F), C36B(H36D,H36E,H36F), C32C(H32G,H32H,H32I), C33C(H33G,H33H,H33I), C35C(H35G, H35H,H35I), C36C(H36G,H36H,H36I), C32D(H32J,H32K,H32L), C33D(H33J,H33K,H33L), C35D(H35J,H35K,H35L), C36D(H36J,H36K,H36L) 5.d Aromatic/amide H refined with riding coordinates: C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C14A(H14A), C15A(H15A), C18A(H18A), C19A(H19A), C27A(H27A), C28A(H28A), C29A(H29A), C5B(H5B), C6B(H6B), C9B(H9B), C10B(H10B), C14B(H14B), C15B(H15B), C18B(H18B), C19B(H19B), C27B(H27B), C28B(H28B), C29B(H29B), C5C(H5C), C6C(H6C), C9C(H9C), C10C(H10C), C14C(H14C), C15C(H15C), C18C(H18C), C19C(H19C), C27C(H27C), C28C(H28C), C29C(H29C), C5D(H5D), C6D(H6D), C9D(H9D), C10D(H10D), C14D(H14D), C15D(H15D), C18D(H18D), C19D(H19D), C27D(H27D), C28D(H28D), C29D(H29D), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F), C6F(H6F), C2G(H2G), C3G(H3G), C4G(H4G), C5G(H5G), C6G(H6G), C2H(H2H), C3H(H3H), C4H(H4H), C5H(H5H), C6H(H6H), C2H1(H2H1), C3H1(H3H1), C4H1(H4H1), C5H1(H5H1), C6H1(H6H1), C2I(H2I), C3I(H3I), C4I(H4I), C5I(H5I), C6I(H6I), C2I1(H2I1), C3I1(H3I1), C4I1(H4I1), C5I1(H5I1), C6I1(H6I1), C2J(H2J), C3J(H3J), C4J(H4J), C5J(H5J), C6J(H6J), C2K(H2K), C3K(H3K), C4K(H4K), C5K(H5K), C6K(H6K), C2K1(H2K1), C3K1(H3K1), C4K1(H4K1), C5K1(H5K1), C6K1(H6K1), C2L(H2L), C3L(H3L), C4L(H4L), C5L(H5L), C6L(H6L), C2L1(H2L1), C3L1(H3L1), C4L1(H4L1), C5L1(H5L1), C6L1(H6L1), C2M(H2M), C3M(H3M), C4M(H4M), C5M(H5M), C6M(H6M), C2M1(H2M1), C3M1(H3M1), C4M1(H4M1), C5M1(H5M1), C6M1(H6M1), C2N(H2N), C3N(H3N), C4N(H4N), C5N(H5N), C6N(H6N), C2N1(H2N1), C3N1(H3N1), C4N1(H4N1), C5N1(H5N1), C6N1(H6N1), C2O(H2O), C3O(H3O), C4O(H4O), C5O(H5O), C6O(H6O), C2O1(H2O1), C3O1(H3O1), C4O1(H4O1), C5O1(H5O1), C6O1(H6O1), C2P(H2P), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P), C2P1(H2P1), C3P1(H3P1), C4P1(H4P1), C5P1(H5P1), C6P1(H6P1), C2Q(H2Q), C3Q(H3Q), C4Q(H4Q), C5Q(H5Q), C6Q(H6Q), C2Q1(H2Q1), C3Q1(H3Q1), C4Q1(H4Q1), C5Q1(H5Q1), C6Q1(H6Q1), C2R(H2R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S) 5.e Fitted hexagon refined as free rotating group: C1E(C2E,C3E,C4E,C5E,C6E), C1F(C2F,C3F,C4F,C5F,C6F), C1G(C2G,C3G,C4G,C5G,C6G), C1H(C2H,C3H,C4H,C5H,C6H), C1H1(C2H1,C3H1,C4H1,C5H1,C6H1), C1I(C2I,C3I,C4I,C5I, C6I), C1I1(C2I1,C3I1,C4I1,C5I1,C6I1), C1J(C2J,C3J,C4J,C5J,C6J), C1K(C2K,C3K, C4K,C5K,C6K), C1K1(C2K1,C3K1,C4K1,C5K1,C6K1), C1L(C2L,C3L,C4L,C5L,C6L), C1L1(C2L1,C3L1,C4L1,C5L1,C6L1), C1M(C2M,C3M,C4M,C5M,C6M), C1M1(C2M1,C3M1,C4M1, C5M1,C6M1), C1N(C2N,C3N,C4N,C5N,C6N), C1N1(C2N1,C3N1,C4N1,C5N1,C6N1), C1O(C2O, C3O,C4O,C5O,C6O), C1O1(C2O1,C3O1,C4O1,C5O1,C6O1), C1P(C2P,C3P,C4P,C5P,C6P), C1P1(C2P1,C3P1,C4P1,C5P1,C6P1), C1Q(C2Q,C3Q,C4Q,C5Q,C6Q), C1Q1(C2Q1,C3Q1,C4Q1, C5Q1,C6Q1), C1R(C2R,C3R,C4R,C5R,C6R), C1S(C2S,C3S,C4S,C5S,C6S) ; _shelx_res_file ; TITL rk245 in P-1 CELL 1.54184 16.846 22.876 25.515 69.30 84.33 76.83 ZERR 2.000 0.002 0.006 0.004 0.02 0.02 0.02 LATT 1 SFAC C H N O UNIT 484 424 8 16 TEMP -173 acta 134 size 0.02 0.18 0.34 L.S. 10 BOND $H FMAP -2 PLAN 20 WGHT 0.200000 BASF 0.38538 FVAR 2.15986 C1A 1 0.147455 0.520417 0.773341 11.00000 0.04165 0.05192 = 0.05232 -0.01499 -0.00030 -0.00523 C2A 1 0.194935 0.565541 0.753462 11.00000 0.04521 0.04634 = 0.04886 -0.00872 -0.00085 -0.00461 C3A 1 0.077633 0.546258 0.805678 11.00000 0.04847 0.05552 = 0.06355 -0.01331 0.00447 -0.00089 C4A 1 0.158021 0.621393 0.770723 11.00000 0.04599 0.05433 = 0.04714 -0.01546 0.00034 -0.00381 C5A 1 0.010191 0.523967 0.836093 11.00000 0.05548 0.05451 = 0.07562 -0.01557 0.01445 -0.01265 AFIX 43 H5A 2 0.001749 0.482830 0.840416 11.00000 -1.20000 AFIX 0 C6A 1 -0.044580 0.564317 0.860007 11.00000 0.05009 0.05696 = 0.07884 -0.01951 0.01350 -0.01316 AFIX 43 H6A 2 -0.090487 0.549408 0.880530 11.00000 -1.20000 AFIX 0 C7A 1 -0.035418 0.624295 0.855350 11.00000 0.04947 0.05974 = 0.06227 -0.01541 0.01007 -0.00821 C8A 1 0.050692 0.707947 0.815032 11.00000 0.04500 0.05913 = 0.05281 -0.01999 0.00544 -0.00343 C9A 1 0.123057 0.722659 0.785345 11.00000 0.05435 0.05180 = 0.05499 -0.01418 0.00300 -0.00626 AFIX 43 H9A 2 0.135933 0.762761 0.779895 11.00000 -1.20000 AFIX 0 C10A 1 0.176998 0.678973 0.763460 11.00000 0.04633 0.05964 = 0.05048 -0.01310 0.00187 -0.00840 AFIX 43 H10A 2 0.225685 0.689533 0.744006 11.00000 -1.20000 AFIX 0 C11A 1 0.086750 0.607284 0.801809 11.00000 0.04663 0.04747 = 0.05543 -0.01585 0.00275 -0.00694 C12A 1 0.034203 0.647065 0.824390 11.00000 0.04482 0.05266 = 0.05894 -0.01514 0.00433 -0.00384 C13A 1 -0.093027 0.669042 0.877841 11.00000 0.05644 0.05343 = 0.06170 -0.01398 0.01625 -0.00855 C14A 1 -0.162107 0.652815 0.909106 11.00000 0.06363 0.06308 = 0.08562 -0.02486 0.03187 -0.01584 AFIX 43 H14A 2 -0.172056 0.611223 0.917254 11.00000 -1.20000 AFIX 0 C15A 1 -0.217100 0.696452 0.928744 11.00000 0.05665 0.06320 = 0.08422 -0.01200 0.02600 -0.00952 AFIX 43 H15A 2 -0.262340 0.683205 0.951466 11.00000 -1.20000 AFIX 0 C16A 1 -0.207714 0.757325 0.916264 11.00000 0.05596 0.05930 = 0.06441 -0.01819 0.01487 -0.00731 C17A 1 -0.126671 0.839385 0.870863 11.00000 0.05010 0.06031 = 0.05432 -0.02442 0.00802 -0.00707 C18A 1 -0.058611 0.857326 0.842756 11.00000 0.06442 0.05195 = 0.06164 -0.02267 0.01149 -0.01041 AFIX 43 H18A 2 -0.052230 0.899975 0.834029 11.00000 -1.20000 AFIX 0 C19A 1 0.002268 0.813883 0.826461 11.00000 0.05528 0.05569 = 0.05312 -0.01346 0.00448 -0.00620 AFIX 43 H19A 2 0.051043 0.826467 0.808909 11.00000 -1.20000 AFIX 0 C20A 1 -0.008070 0.752682 0.835736 11.00000 0.05239 0.05238 = 0.05525 -0.01821 0.00735 -0.00830 C21A 1 -0.079729 0.732343 0.866171 11.00000 0.04831 0.05928 = 0.05880 -0.01650 0.00940 -0.00697 C22A 1 -0.137902 0.776230 0.884665 11.00000 0.05582 0.05407 = 0.05710 -0.01648 0.00841 -0.00172 C23A 1 -0.270232 0.803313 0.933301 11.00000 0.06134 0.06362 = 0.05848 -0.01809 0.01317 -0.00671 C24A 1 -0.193924 0.888329 0.883084 11.00000 0.06048 0.05361 = 0.05659 -0.01916 0.00070 -0.00303 O1A 4 -0.328592 0.788756 0.963597 11.00000 0.05722 0.06970 = 0.07784 -0.01924 0.02264 -0.00841 O2A 4 -0.190563 0.943591 0.868934 11.00000 0.06967 0.06065 = 0.07593 -0.02725 0.01753 -0.01214 N1A 3 -0.260927 0.866137 0.913951 11.00000 0.04891 0.05838 = 0.05962 -0.02126 0.01099 -0.00369 C25A 1 -0.329368 0.915180 0.921826 11.00000 0.06218 0.06124 = 0.06369 -0.02644 0.01430 -0.01280 C26A 1 -0.394030 0.936501 0.885288 11.00000 0.06506 0.05954 = 0.07038 -0.01793 0.00471 -0.00868 C27A 1 -0.456778 0.985435 0.891787 11.00000 0.06390 0.06709 = 0.07853 -0.02210 0.01534 -0.00759 AFIX 43 H27A 2 -0.502046 1.001504 0.867596 11.00000 -1.20000 AFIX 0 C28A 1 -0.453270 1.010095 0.932559 11.00000 0.07372 0.07181 = 0.10452 -0.04169 0.02023 -0.00927 AFIX 43 H28A 2 -0.496506 1.043288 0.936355 11.00000 -1.20000 AFIX 0 C29A 1 -0.389333 0.988517 0.968258 11.00000 0.08348 0.07953 = 0.09169 -0.04949 0.02134 -0.01345 AFIX 43 H29A 2 -0.388918 1.006949 0.996235 11.00000 -1.20000 AFIX 0 C30A 1 -0.324588 0.939742 0.964185 11.00000 0.06434 0.09146 = 0.07587 -0.04787 0.02110 -0.02182 C31A 1 -0.397907 0.909751 0.838663 11.00000 0.07214 0.07182 = 0.06548 -0.02374 0.00417 -0.00198 AFIX 13 H31A 2 -0.349530 0.874025 0.842054 11.00000 -1.20000 AFIX 0 C32A 1 -0.471724 0.884134 0.842691 11.00000 0.08510 0.24303 = 0.18880 -0.16472 0.02736 -0.05778 AFIX 33 H32A 2 -0.478835 0.855801 0.881163 11.00000 -1.50000 H32B 2 -0.466216 0.860067 0.817019 11.00000 -1.50000 H32C 2 -0.519292 0.919471 0.832573 11.00000 -1.50000 AFIX 0 C33A 1 -0.394265 0.959920 0.780537 11.00000 0.45791 0.12669 = 0.06821 -0.01990 0.07830 -0.07396 AFIX 33 H33A 2 -0.344856 0.976995 0.776768 11.00000 -1.50000 H33B 2 -0.442364 0.994677 0.775605 11.00000 -1.50000 H33C 2 -0.393239 0.940290 0.751930 11.00000 -1.50000 AFIX 0 C34A 1 -0.253866 0.916352 1.002943 11.00000 0.07343 0.13544 = 0.08945 -0.06895 0.00946 -0.01799 AFIX 13 H34A 2 -0.215092 0.880586 0.994312 11.00000 -1.20000 AFIX 0 C35A 1 -0.209830 0.972257 0.992497 11.00000 0.11046 0.18230 = 0.10537 -0.06633 0.01626 -0.06754 AFIX 33 H35A 2 -0.162605 0.957568 1.016858 11.00000 -1.50000 H35B 2 -0.247553 1.007519 1.000816 11.00000 -1.50000 H35C 2 -0.191527 0.986981 0.953221 11.00000 -1.50000 AFIX 0 C36A 1 -0.279822 0.893256 1.064220 11.00000 0.09288 0.17381 = 0.07877 -0.04203 0.00977 -0.03762 AFIX 33 H36A 2 -0.231401 0.876607 1.087605 11.00000 -1.50000 H36B 2 -0.310107 0.859331 1.071020 11.00000 -1.50000 H36C 2 -0.314727 0.928909 1.073622 11.00000 -1.50000 AFIX 0 C1B 1 0.267224 0.564782 0.716200 11.00000 0.04422 0.04247 = 0.05072 -0.00830 -0.00177 0.00035 C2B 1 0.339746 0.517448 0.724695 11.00000 0.04515 0.04408 = 0.04926 -0.00971 0.00085 -0.00392 C3B 1 0.277594 0.617784 0.665101 11.00000 0.04476 0.04583 = 0.04970 -0.01094 -0.00153 -0.00256 C4B 1 0.395863 0.540996 0.678066 11.00000 0.04270 0.05218 = 0.04611 -0.00869 -0.00035 -0.00400 C5B 1 0.230081 0.677054 0.635063 11.00000 0.04347 0.05531 = 0.05701 -0.01326 0.00031 -0.00259 AFIX 43 H5B 2 0.176127 0.690531 0.647274 11.00000 -1.20000 AFIX 0 C6B 1 0.263889 0.716088 0.586555 11.00000 0.04794 0.04977 = 0.05302 -0.01092 -0.00219 -0.00097 AFIX 43 H6B 2 0.231165 0.756195 0.566368 11.00000 -1.20000 AFIX 0 C7B 1 0.341804 0.699887 0.566270 11.00000 0.04699 0.04685 = 0.04726 -0.01380 0.00053 -0.00230 C8B 1 0.471455 0.614483 0.579444 11.00000 0.04587 0.05200 = 0.04634 -0.00830 0.00013 -0.00357 C9B 1 0.510305 0.553812 0.612782 11.00000 0.04139 0.05921 = 0.04462 -0.00712 -0.00707 0.00504 AFIX 43 H9B 2 0.563958 0.536817 0.602470 11.00000 -1.20000 AFIX 0 C10B 1 0.473054 0.516398 0.661461 11.00000 0.04220 0.05264 = 0.04947 -0.00640 -0.00344 -0.00171 AFIX 43 H10B 2 0.500908 0.474704 0.682547 11.00000 -1.20000 AFIX 0 C11B 1 0.356168 0.600791 0.644073 11.00000 0.04676 0.04835 = 0.04763 -0.00910 0.00124 -0.00371 C12B 1 0.389882 0.638927 0.595566 11.00000 0.04396 0.04760 = 0.05610 -0.01268 -0.00014 -0.00064 C13B 1 0.378577 0.740998 0.516743 11.00000 0.04438 0.04747 = 0.04526 -0.01111 -0.00355 -0.00348 C14B 1 0.338875 0.802559 0.486796 11.00000 0.04435 0.05221 = 0.04905 -0.00819 -0.00484 0.00439 AFIX 43 H14B 2 0.284762 0.817851 0.497596 11.00000 -1.20000 AFIX 0 C15B 1 0.375797 0.842417 0.441593 11.00000 0.04849 0.05324 = 0.04632 -0.00809 -0.00646 0.00304 AFIX 43 H15B 2 0.347312 0.884612 0.422448 11.00000 -1.20000 AFIX 0 C16B 1 0.454224 0.820920 0.424192 11.00000 0.05469 0.05428 = 0.04148 -0.00778 -0.00428 -0.00523 C17B 1 0.574718 0.736606 0.433378 11.00000 0.05080 0.05005 = 0.04420 -0.00410 -0.00177 -0.00216 C18B 1 0.618002 0.675904 0.461862 11.00000 0.05184 0.05918 = 0.05829 -0.01341 0.00772 0.00351 AFIX 43 H18B 2 0.671270 0.661426 0.449185 11.00000 -1.20000 AFIX 0 C19B 1 0.583724 0.635939 0.509076 11.00000 0.05379 0.04794 = 0.05300 -0.00500 0.00554 -0.00094 AFIX 43 H19B 2 0.614261 0.594465 0.528170 11.00000 -1.20000 AFIX 0 C20B 1 0.506137 0.655313 0.528797 11.00000 0.03767 0.05060 = 0.04826 -0.01056 0.00185 -0.00056 C21B 1 0.460336 0.717167 0.499713 11.00000 0.05077 0.04559 = 0.04559 -0.00581 -0.00521 -0.00460 C22B 1 0.497541 0.758623 0.452421 11.00000 0.04179 0.04980 = 0.04675 -0.00542 0.00040 -0.00458 C23B 1 0.492240 0.865054 0.376734 11.00000 0.05417 0.05876 = 0.05207 -0.01162 -0.00279 -0.00680 C24B 1 0.612700 0.776859 0.382808 11.00000 0.05580 0.05715 = 0.05081 -0.01161 0.00413 -0.00431 O1B 4 0.461698 0.921819 0.355050 11.00000 0.06333 0.04810 = 0.05918 0.00065 0.00013 0.00313 O2B 4 0.680212 0.758961 0.365163 11.00000 0.05466 0.07148 = 0.05850 -0.00378 0.00918 0.00311 N1B 3 0.567729 0.838419 0.356890 11.00000 0.05563 0.05492 = 0.04571 -0.00738 0.00230 -0.00055 C25B 1 0.609066 0.882021 0.312123 11.00000 0.05539 0.05476 = 0.05294 -0.00633 0.00285 -0.00092 C26B 1 0.650940 0.919195 0.326310 11.00000 0.06557 0.05584 = 0.07011 -0.01180 0.00464 0.00274 C27B 1 0.691342 0.960275 0.283015 11.00000 0.06209 0.05686 = 0.08637 -0.00226 0.00829 -0.00453 AFIX 43 H27B 2 0.719751 0.987432 0.291075 11.00000 -1.20000 AFIX 0 C28B 1 0.689685 0.961110 0.228623 11.00000 0.05415 0.06352 = 0.07885 0.01482 0.00392 0.00429 AFIX 43 H28B 2 0.718473 0.988038 0.199733 11.00000 -1.20000 AFIX 0 C29B 1 0.646298 0.922933 0.215583 11.00000 0.05127 0.07474 = 0.06280 0.01631 0.00891 0.01385 AFIX 43 H29B 2 0.644291 0.925508 0.177735 11.00000 -1.20000 AFIX 0 C30B 1 0.606140 0.881362 0.257025 11.00000 0.04871 0.05951 = 0.06111 -0.00395 0.00181 0.00755 C31B 1 0.653335 0.920650 0.384763 11.00000 0.07827 0.08060 = 0.08490 -0.02830 0.00804 -0.01996 AFIX 13 H31B 2 0.622071 0.888840 0.410123 11.00000 -1.20000 AFIX 0 C32B 1 0.742302 0.899996 0.405487 11.00000 0.07952 0.14875 = 0.11173 -0.05694 0.00119 -0.03263 AFIX 33 H32D 2 0.766649 0.857796 0.403082 11.00000 -1.50000 H32E 2 0.742387 0.898051 0.444472 11.00000 -1.50000 H32F 2 0.774073 0.931093 0.381999 11.00000 -1.50000 AFIX 0 C33B 1 0.610924 0.986871 0.387184 11.00000 0.13182 0.09318 = 0.13294 -0.05451 0.02656 -0.00689 AFIX 33 H33D 2 0.612958 0.986933 0.425417 11.00000 -1.50000 H33E 2 0.553942 0.996444 0.376302 11.00000 -1.50000 H33F 2 0.638895 1.019363 0.361374 11.00000 -1.50000 AFIX 0 C34B 1 0.559102 0.840336 0.244855 11.00000 0.05991 0.06644 = 0.05253 -0.01046 -0.00417 0.00515 AFIX 13 H34B 2 0.572129 0.797229 0.274519 11.00000 -1.20000 AFIX 0 C35B 1 0.580892 0.831075 0.188521 11.00000 0.07658 0.10423 = 0.05106 -0.00845 -0.00340 0.02481 AFIX 33 H35D 2 0.548615 0.802762 0.183696 11.00000 -1.50000 H35E 2 0.639049 0.811965 0.187291 11.00000 -1.50000 H35F 2 0.569029 0.872543 0.158340 11.00000 -1.50000 AFIX 0 C36B 1 0.464242 0.863974 0.245681 11.00000 0.05621 0.08780 = 0.07635 -0.02551 -0.00731 0.00574 AFIX 33 H36D 2 0.438123 0.834538 0.236822 11.00000 -1.50000 H36E 2 0.449326 0.906809 0.217766 11.00000 -1.50000 H36F 2 0.445934 0.865362 0.282974 11.00000 -1.50000 AFIX 0 C1C 1 0.356505 0.458560 0.771046 11.00000 0.04160 0.05067 = 0.04751 -0.00982 0.00113 -0.00242 C2C 1 0.307160 0.414005 0.791716 11.00000 0.04462 0.04543 = 0.04900 -0.01199 -0.00447 -0.00611 C3C 1 0.433819 0.432702 0.802540 11.00000 0.04486 0.04751 = 0.04752 -0.01260 -0.00391 -0.00518 C4C 1 0.350477 0.358365 0.837125 11.00000 0.04402 0.04869 = 0.04523 -0.01140 -0.00256 -0.00475 C5C 1 0.505355 0.453099 0.803092 11.00000 0.05305 0.05304 = 0.04644 -0.00454 -0.00340 -0.01125 AFIX 43 H5C 2 0.513019 0.493605 0.778096 11.00000 -1.20000 AFIX 0 C6C 1 0.566669 0.412512 0.841533 11.00000 0.05158 0.05820 = 0.05137 -0.00573 -0.00542 -0.01702 AFIX 43 H6C 2 0.615310 0.426894 0.841532 11.00000 -1.20000 AFIX 0 C7C 1 0.559285 0.352537 0.879370 11.00000 0.04666 0.05294 = 0.04597 -0.01168 -0.00175 -0.01050 C8C 1 0.469609 0.271935 0.914867 11.00000 0.05202 0.05022 = 0.04252 -0.01305 0.00086 -0.00953 C9C 1 0.393113 0.259198 0.910813 11.00000 0.04946 0.04835 = 0.04339 -0.01298 -0.00197 -0.01111 AFIX 43 H9C 2 0.381277 0.219603 0.934903 11.00000 -1.20000 AFIX 0 C10C 1 0.333267 0.301659 0.873199 11.00000 0.04471 0.05378 = 0.04927 -0.01267 -0.00058 -0.01224 AFIX 43 H10C 2 0.281842 0.291423 0.872668 11.00000 -1.20000 AFIX 0 C11C 1 0.426291 0.372190 0.841693 11.00000 0.04329 0.05284 = 0.04268 -0.01045 -0.00174 -0.01020 C12C 1 0.485986 0.331255 0.879145 11.00000 0.04314 0.05458 = 0.04124 -0.01361 0.00080 -0.00758 C13C 1 0.619414 0.310868 0.921972 11.00000 0.04337 0.05400 = 0.04875 -0.00766 -0.00195 -0.00790 C14C 1 0.689752 0.328229 0.929945 11.00000 0.05114 0.06256 = 0.05919 -0.00291 -0.01201 -0.01583 AFIX 43 H14C 2 0.701154 0.368037 0.906009 11.00000 -1.20000 AFIX 0 C15C 1 0.743679 0.289265 0.971706 11.00000 0.05891 0.07250 = 0.05600 -0.00141 -0.01389 -0.01918 AFIX 43 H15C 2 0.791076 0.302877 0.976086 11.00000 -1.20000 AFIX 0 C16C 1 0.729928 0.231275 1.006934 11.00000 0.05650 0.06118 = 0.05138 -0.01046 -0.00516 -0.01446 C17C 1 0.649769 0.148786 1.033361 11.00000 0.05128 0.04979 = 0.04674 -0.00888 -0.00402 -0.00734 C18C 1 0.582076 0.127799 1.026894 11.00000 0.05979 0.05169 = 0.04598 -0.00891 0.00204 -0.01168 AFIX 43 H18C 2 0.575480 0.086047 1.049412 11.00000 -1.20000 AFIX 0 C19C 1 0.523193 0.167010 0.987764 11.00000 0.05423 0.04864 = 0.04869 -0.01264 -0.00319 -0.01254 AFIX 43 H19C 2 0.476486 0.152006 0.984333 11.00000 -1.20000 AFIX 0 C20C 1 0.532229 0.227939 0.953685 11.00000 0.05103 0.05383 = 0.04035 -0.01673 -0.00080 -0.00694 C21C 1 0.603854 0.250361 0.957444 11.00000 0.04790 0.05455 = 0.04415 -0.01366 0.00159 -0.01243 C22C 1 0.661092 0.209663 0.999296 11.00000 0.04855 0.06147 = 0.04029 -0.01103 -0.00397 -0.00807 C23C 1 0.782881 0.194237 1.055711 11.00000 0.05324 0.07569 = 0.06259 -0.01252 -0.01162 -0.01069 C24C 1 0.706179 0.107319 1.078093 11.00000 0.05561 0.06179 = 0.04757 -0.01430 -0.00385 -0.01030 O1C 4 0.839012 0.213273 1.066937 11.00000 0.06519 0.08361 = 0.07386 -0.00334 -0.02441 -0.02469 O2C 4 0.701477 0.053177 1.106056 11.00000 0.08139 0.06169 = 0.05783 0.00394 -0.02188 -0.01666 N1C 3 0.766511 0.134142 1.089085 11.00000 0.06070 0.06254 = 0.04931 -0.00955 -0.01238 -0.01267 C25C 1 0.810739 0.101988 1.140929 11.00000 0.05708 0.05462 = 0.05289 -0.00645 -0.01279 -0.00372 C26C 1 0.881510 0.055480 1.143581 11.00000 0.05547 0.07097 = 0.06515 -0.02240 -0.01071 -0.00730 C27C 1 0.921600 0.027341 1.194518 11.00000 0.06048 0.06378 = 0.07306 -0.01464 -0.01848 0.00536 AFIX 43 H27C 2 0.970581 -0.003905 1.197547 11.00000 -1.20000 AFIX 0 C28C 1 0.891323 0.044123 1.240468 11.00000 0.06417 0.06300 = 0.05662 -0.00971 -0.02183 -0.01182 AFIX 43 H28C 2 0.920271 0.025005 1.274536 11.00000 -1.20000 AFIX 0 C29C 1 0.819814 0.088143 1.237699 11.00000 0.05660 0.06846 = 0.05182 -0.01343 -0.00878 -0.01471 AFIX 43 H29C 2 0.798950 0.098276 1.270120 11.00000 -1.20000 AFIX 0 C30C 1 0.777530 0.118122 1.187659 11.00000 0.05205 0.05670 = 0.05178 -0.01287 -0.01113 -0.00903 C31C 1 0.913586 0.034271 1.094433 11.00000 0.06249 0.10735 = 0.08416 -0.04625 -0.01406 0.00866 AFIX 13 H31C 2 0.875247 0.057256 1.062608 11.00000 -1.20000 AFIX 0 C32C 1 0.920187 -0.039033 1.110804 11.00000 0.19157 0.11327 = 0.13011 -0.07716 -0.06416 0.01944 AFIX 33 H32G 2 0.939282 -0.052012 1.078233 11.00000 -1.50000 H32H 2 0.866522 -0.049304 1.123213 11.00000 -1.50000 H32I 2 0.958910 -0.061886 1.141265 11.00000 -1.50000 AFIX 0 C33C 1 0.997344 0.048178 1.075567 11.00000 0.08885 0.21863 = 0.12169 -0.11441 0.01233 -0.01270 AFIX 33 H33G 2 1.016282 0.034062 1.043573 11.00000 -1.50000 H33H 2 1.035394 0.025291 1.106428 11.00000 -1.50000 H33I 2 0.994645 0.094194 1.064470 11.00000 -1.50000 AFIX 0 C34C 1 0.695930 0.165823 1.186534 11.00000 0.05659 0.06955 = 0.06246 -0.01946 -0.01447 -0.00119 AFIX 13 H34C 2 0.670887 0.177599 1.149291 11.00000 -1.20000 AFIX 0 C35C 1 0.707533 0.224841 1.192749 11.00000 0.07223 0.07323 = 0.12142 -0.03238 -0.01653 -0.00883 AFIX 33 H35G 2 0.654661 0.254269 1.190713 11.00000 -1.50000 H35H 2 0.743738 0.244969 1.162608 11.00000 -1.50000 H35I 2 0.731930 0.214605 1.229066 11.00000 -1.50000 AFIX 0 C36C 1 0.636030 0.135686 1.232047 11.00000 0.05913 0.08995 = 0.09841 -0.02767 -0.00149 -0.01287 AFIX 33 H36G 2 0.583724 0.166066 1.228653 11.00000 -1.50000 H36H 2 0.658358 0.125020 1.269105 11.00000 -1.50000 H36I 2 0.627809 0.096753 1.227408 11.00000 -1.50000 AFIX 0 C1D 1 0.229408 0.415553 0.770867 11.00000 0.04576 0.04651 = 0.04454 -0.00908 -0.00099 -0.00318 C2D 1 0.158382 0.460805 0.763159 11.00000 0.04482 0.04832 = 0.05247 -0.01026 -0.00019 -0.00454 C3D 1 0.214818 0.360730 0.757686 11.00000 0.04288 0.05681 = 0.04520 -0.01248 -0.00250 -0.00359 C4D 1 0.095689 0.437847 0.744768 11.00000 0.04777 0.04491 = 0.05805 -0.01273 -0.00262 -0.00381 C5D 1 0.260445 0.304913 0.755302 11.00000 0.04030 0.05077 = 0.05627 -0.01341 -0.00461 -0.00064 AFIX 43 H5D 2 0.316774 0.293638 0.763704 11.00000 -1.20000 AFIX 0 C6D 1 0.224188 0.263443 0.740300 11.00000 0.04648 0.05042 = 0.05196 -0.01328 -0.00783 0.00531 AFIX 43 H6D 2 0.256667 0.223730 0.739989 11.00000 -1.20000 AFIX 0 C7D 1 0.143005 0.278403 0.725998 11.00000 0.04486 0.04766 = 0.04999 -0.00783 -0.00519 -0.00090 C8D 1 0.013405 0.362194 0.707991 11.00000 0.04188 0.05071 = 0.05193 -0.01231 -0.00716 0.00020 C9D 1 -0.023564 0.423329 0.710478 11.00000 0.04686 0.05949 = 0.06520 -0.01859 -0.00447 0.00073 AFIX 43 H9D 2 -0.078624 0.440008 0.699207 11.00000 -1.20000 AFIX 0 C10D 1 0.014518 0.460710 0.728123 11.00000 0.04264 0.05596 = 0.06666 -0.02057 -0.00512 -0.00011 AFIX 43 H10D 2 -0.014166 0.501299 0.728887 11.00000 -1.20000 AFIX 0 C11D 1 0.132309 0.377030 0.741820 11.00000 0.04060 0.05038 = 0.05261 -0.00987 -0.00455 0.00049 C12D 1 0.095027 0.338834 0.725850 11.00000 0.04342 0.04663 = 0.04584 -0.00961 -0.00594 0.00207 C13D 1 0.104712 0.238020 0.708450 11.00000 0.04237 0.05514 = 0.04879 -0.01032 -0.00799 -0.00126 C14D 1 0.142522 0.176028 0.712071 11.00000 0.04567 0.04998 = 0.06982 -0.00815 -0.01720 0.00649 AFIX 43 H14D 2 0.194541 0.158625 0.728752 11.00000 -1.20000 AFIX 0 C15D 1 0.108438 0.139055 0.692804 11.00000 0.04899 0.04629 = 0.06997 -0.01917 -0.01966 0.00906 AFIX 43 H15D 2 0.136200 0.096681 0.696725 11.00000 -1.20000 AFIX 0 C16D 1 0.032359 0.163697 0.667203 11.00000 0.05005 0.04840 = 0.05497 -0.01189 -0.01018 0.00017 C17D 1 -0.089618 0.249197 0.641109 11.00000 0.04842 0.05368 = 0.06254 -0.01591 -0.01324 -0.00132 C18D 1 -0.133089 0.306399 0.642724 11.00000 0.04594 0.05968 = 0.07667 -0.02517 -0.01457 0.00808 AFIX 43 H18D 2 -0.186594 0.321515 0.628212 11.00000 -1.20000 AFIX 0 C19D 1 -0.101364 0.343460 0.665064 11.00000 0.04898 0.06037 = 0.07334 -0.02366 -0.01181 0.00621 AFIX 43 H19D 2 -0.133553 0.383189 0.665567 11.00000 -1.20000 AFIX 0 C20D 1 -0.023445 0.323267 0.686608 11.00000 0.04047 0.05361 = 0.05511 -0.01133 -0.00767 0.00293 C21D 1 0.022497 0.262096 0.686970 11.00000 0.04453 0.05681 = 0.05519 -0.01787 -0.00612 0.00048 C22D 1 -0.011112 0.225000 0.665730 11.00000 0.04137 0.05029 = 0.05361 -0.01141 -0.00991 0.00290 C23D 1 -0.000412 0.125011 0.643602 11.00000 0.04801 0.05295 = 0.05961 -0.01269 -0.01194 0.00116 C24D 1 -0.122731 0.212557 0.614767 11.00000 0.04951 0.04996 = 0.05710 -0.01302 -0.01630 0.00335 O1D 4 0.035433 0.072382 0.643901 11.00000 0.06050 0.04885 = 0.08215 -0.02317 -0.02492 0.00780 O2D 4 -0.186923 0.231871 0.590396 11.00000 0.05375 0.06979 = 0.08168 -0.03199 -0.02529 0.00798 N1D 3 -0.075674 0.152318 0.617049 11.00000 0.04742 0.05379 = 0.05710 -0.01812 -0.01243 0.00036 C25D 1 -0.106222 0.115005 0.591694 11.00000 0.04657 0.05419 = 0.05170 -0.01675 -0.00870 0.00194 C26D 1 -0.079900 0.119083 0.536322 11.00000 0.06018 0.06520 = 0.05467 -0.01747 -0.00867 0.00057 C27D 1 -0.112048 0.083366 0.513118 11.00000 0.06734 0.06974 = 0.05189 -0.02353 -0.00843 -0.00033 AFIX 43 H27D 2 -0.096369 0.085134 0.475875 11.00000 -1.20000 AFIX 0 C28D 1 -0.165449 0.045708 0.541805 11.00000 0.06917 0.07033 = 0.05936 -0.02887 -0.01182 -0.00533 AFIX 43 H28D 2 -0.188267 0.023367 0.524030 11.00000 -1.20000 AFIX 0 C29D 1 -0.186241 0.040259 0.597264 11.00000 0.05545 0.06177 = 0.06583 -0.02192 -0.00892 -0.00434 AFIX 43 H29D 2 -0.220465 0.011827 0.617983 11.00000 -1.20000 AFIX 0 C30D 1 -0.157575 0.075905 0.622807 11.00000 0.05075 0.05708 = 0.05227 -0.01932 -0.01113 0.00084 C31D 1 -0.018385 0.158518 0.505537 11.00000 0.05663 0.08582 = 0.05862 -0.01687 -0.00813 -0.00680 AFIX 13 H31D 2 0.002802 0.173921 0.532453 11.00000 -1.20000 AFIX 0 C32D 1 -0.056390 0.216932 0.456616 11.00000 0.06074 0.08414 = 0.07862 -0.01623 -0.00382 -0.00819 AFIX 33 H32J 2 -0.014761 0.241555 0.437937 11.00000 -1.50000 H32K 2 -0.100784 0.243754 0.470771 11.00000 -1.50000 H32L 2 -0.077960 0.202889 0.429816 11.00000 -1.50000 AFIX 0 C33D 1 0.054236 0.118209 0.483613 11.00000 0.06168 0.12102 = 0.09630 0.00761 0.00453 0.00791 AFIX 33 H33J 2 0.080505 0.082086 0.515170 11.00000 -1.50000 H33K 2 0.093691 0.144726 0.464288 11.00000 -1.50000 H33L 2 0.034688 0.102182 0.457439 11.00000 -1.50000 AFIX 0 C34D 1 -0.181225 0.068767 0.683808 11.00000 0.05926 0.06847 = 0.05000 -0.01754 -0.00373 -0.01097 AFIX 13 H34D 2 -0.157608 0.100034 0.693311 11.00000 -1.20000 AFIX 0 C35D 1 -0.271089 0.083824 0.693754 11.00000 0.05968 0.08455 = 0.07054 -0.03238 -0.00230 -0.00138 AFIX 33 H35J 2 -0.293673 0.127537 0.669694 11.00000 -1.50000 H35K 2 -0.282365 0.079977 0.733126 11.00000 -1.50000 H35L 2 -0.296293 0.053853 0.684981 11.00000 -1.50000 AFIX 0 C36D 1 -0.142257 0.001552 0.722683 11.00000 0.08609 0.09066 = 0.05830 -0.01031 -0.01319 0.00876 AFIX 33 H36J 2 -0.157242 -0.002402 0.761707 11.00000 -1.50000 H36K 2 -0.082803 -0.005200 0.717937 11.00000 -1.50000 H36L 2 -0.161917 -0.030534 0.713154 11.00000 -1.50000 AFIX 66 C1E 1 0.513590 0.325976 0.683455 11.00000 0.07619 0.07374 = 0.10823 -0.01056 0.00773 -0.00798 C2E 1 0.566074 0.300573 0.647717 11.00000 0.13511 0.10824 = 0.08692 -0.04793 0.01685 -0.05995 AFIX 43 H2E 2 0.548810 0.306851 0.611432 11.00000 -1.20000 AFIX 65 C3E 1 0.643819 0.265984 0.665069 11.00000 0.12701 0.10746 = 0.15492 -0.05050 0.05906 -0.03477 AFIX 43 H3E 2 0.679689 0.248622 0.640644 11.00000 -1.20000 AFIX 65 C4E 1 0.669079 0.256797 0.718160 11.00000 0.13892 0.11760 = 0.13375 -0.03359 -0.00179 -0.01935 AFIX 43 H4E 2 0.722214 0.233157 0.730019 11.00000 -1.20000 AFIX 65 C5E 1 0.616596 0.282200 0.753898 11.00000 0.23897 0.11929 = 0.10755 -0.04000 -0.02194 -0.04859 AFIX 43 H5E 2 0.633861 0.275922 0.790183 11.00000 -1.20000 AFIX 65 C6E 1 0.538851 0.316790 0.736547 11.00000 0.17243 0.08990 = 0.07246 -0.01899 0.02785 -0.00250 AFIX 43 H6E 2 0.502981 0.334151 0.760972 11.00000 -1.20000 AFIX 0 C7E 1 0.429563 0.359656 0.665089 11.00000 0.17261 0.10009 = 0.17708 -0.04625 0.06336 -0.03967 AFIX 3 H7E1 2 0.431099 0.395882 0.630269 11.00000 -1.50000 H7E2 2 0.405937 0.375601 0.695423 11.00000 -1.50000 H7E3 2 0.396097 0.332204 0.660005 11.00000 -1.50000 dfix 1.5 0.01 c1e c7e AFIX 66 C1F 1 -0.241978 0.516307 0.608292 11.00000 0.07120 0.14976 = 0.11439 -0.00249 -0.02195 -0.01330 C2F 1 -0.248634 0.525706 0.659607 11.00000 0.14222 0.21805 = 0.06776 -0.03732 0.00548 -0.00337 AFIX 43 H2F 2 -0.228128 0.559339 0.663472 11.00000 -1.20000 AFIX 65 C3F 1 -0.285293 0.485894 0.705266 11.00000 0.13559 0.29389 = 0.20075 -0.17630 0.01393 -0.06632 AFIX 43 H3F 2 -0.289842 0.492318 0.740338 11.00000 -1.20000 AFIX 65 C4F 1 -0.315297 0.436685 0.699611 11.00000 0.07244 0.16138 = 0.10783 -0.01204 -0.00931 -0.00470 AFIX 43 H4F 2 -0.340353 0.409476 0.730817 11.00000 -1.20000 AFIX 65 C5F 1 -0.308642 0.427286 0.648296 11.00000 0.07752 0.10701 = 0.12350 -0.01430 -0.01926 0.01425 AFIX 43 H5F 2 -0.329148 0.393653 0.644431 11.00000 -1.20000 AFIX 65 C6F 1 -0.271982 0.467096 0.602636 11.00000 0.08361 0.11032 = 0.12362 -0.02797 -0.04243 0.03807 AFIX 43 H6F 2 -0.267433 0.460672 0.567565 11.00000 -1.20000 AFIX 0 C7F 1 -0.200656 0.554124 0.560005 11.00000 0.07439 0.22269 = 0.10285 0.01791 -0.00191 -0.02411 AFIX 3 H7F1 2 -0.218481 0.599831 0.554435 11.00000 -1.50000 H7F2 2 -0.212486 0.546184 0.526535 11.00000 -1.50000 H7F3 2 -0.141845 0.540984 0.566548 11.00000 -1.50000 AFIX 66 C1G 1 0.097186 0.305540 0.928890 11.00000 0.08734 0.21368 = 0.10011 -0.01702 -0.00049 -0.02025 C2G 1 0.093212 0.282131 0.886028 11.00000 0.09964 0.31966 = 0.07615 -0.01310 0.00568 -0.06783 AFIX 43 H2G 2 0.121880 0.297445 0.851623 11.00000 -1.20000 AFIX 65 C3G 1 0.047293 0.236317 0.893506 11.00000 0.11826 0.28835 = 0.15300 0.00732 0.02475 -0.04307 AFIX 43 H3G 2 0.044577 0.220319 0.864212 11.00000 -1.20000 AFIX 65 C4G 1 0.005347 0.213911 0.943847 11.00000 0.18560 0.26241 = 0.13350 0.02355 0.03061 -0.03049 AFIX 43 H4G 2 -0.026036 0.182599 0.948958 11.00000 -1.20000 AFIX 65 C5G 1 0.009321 0.237320 0.986710 11.00000 0.12321 0.28499 = 0.09847 0.01824 0.03935 0.00026 AFIX 43 H5G 2 -0.019348 0.222006 1.021115 11.00000 -1.20000 AFIX 65 C6G 1 0.055239 0.283134 0.979232 11.00000 0.11078 0.19606 = 0.08467 -0.01309 0.00807 -0.00444 AFIX 43 H6G 2 0.057955 0.299132 1.008527 11.00000 -1.20000 AFIX 0 C7G 1 0.136250 0.359089 0.924892 11.00000 0.49249 0.23590 = 0.29906 -0.04688 0.14539 -0.17649 AFIX 3 H7G1 2 0.166865 0.370351 0.889247 11.00000 -1.50000 H7G2 2 0.173766 0.345253 0.956022 11.00000 -1.50000 H7G3 2 0.095076 0.396499 0.926473 11.00000 -1.50000 dfix 1.50 0.01 c1g c7g c1f c7f part 1 AFIX 66 C1H 1 0.750125 0.137062 0.865130 10.50000 0.29526 C2H 1 0.803075 0.101411 0.836993 10.50000 0.14837 AFIX 43 H2H 2 0.795887 0.060224 0.840360 10.50000 -1.20000 AFIX 65 C3H 1 0.866540 0.126024 0.803928 10.50000 0.09853 AFIX 43 H3H 2 0.902728 0.101658 0.784697 10.50000 -1.20000 AFIX 65 C4H 1 0.877057 0.186288 0.799001 10.50000 0.10993 AFIX 43 H4H 2 0.920433 0.203109 0.776403 10.50000 -1.20000 AFIX 65 C5H 1 0.824108 0.221939 0.827138 10.50000 0.09775 AFIX 43 H5H 2 0.831297 0.263127 0.823771 10.50000 -1.20000 AFIX 65 C6H 1 0.760642 0.197327 0.860203 10.50000 0.11221 AFIX 43 H6H 2 0.724454 0.221694 0.879434 10.50000 -1.20000 AFIX 0 C7H 1 0.693192 0.112797 0.879178 10.50000 0.11736 AFIX 3 H7H1 2 0.645432 0.145167 0.861711 10.50000 -1.50000 H7H2 2 0.688884 0.102334 0.919922 10.50000 -1.50000 H7H3 2 0.695715 0.074233 0.870053 10.50000 -1.50000 AFIX 66 part 2 C1H1 1 0.862671 0.207202 0.848601 10.50000 0.13114 C2H1 1 0.791378 0.185702 0.869993 10.50000 0.13008 AFIX 43 H2H1 2 0.756505 0.203799 0.894373 10.50000 -1.20000 AFIX 65 C3H1 1 0.771108 0.137723 0.855712 10.50000 0.07621 AFIX 43 H3H1 2 0.722382 0.123029 0.870332 10.50000 -1.20000 AFIX 65 C4H1 1 0.822131 0.111244 0.820039 10.50000 0.06896 AFIX 43 H4H1 2 0.808277 0.078453 0.810279 10.50000 -1.20000 AFIX 65 C5H1 1 0.893425 0.132744 0.798647 10.50000 0.10567 AFIX 43 H5H1 2 0.928297 0.114646 0.774266 10.50000 -1.20000 AFIX 65 C6H1 1 0.913696 0.180722 0.812927 10.50000 0.13645 AFIX 43 H6H1 2 0.962422 0.195416 0.798307 10.50000 -1.20000 AFIX 0 C7H1 1 0.839064 0.279307 0.824435 10.50000 0.16760 AFIX 3 H7H4 2 0.794380 0.288501 0.798985 10.50000 -1.50000 H7H5 2 0.885993 0.295056 0.802918 10.50000 -1.50000 H7H6 2 0.821208 0.300586 0.852112 10.50000 -1.50000 AFIX 66 part 3 C1I 1 0.079711 -0.119954 0.647185 10.50000 0.08151 C2I 1 0.148830 -0.167903 0.651143 10.50000 0.05519 AFIX 43 H2I 2 0.144871 -0.211471 0.667427 10.50000 -1.20000 AFIX 65 C3I 1 0.223743 -0.152105 0.631273 10.50000 0.08540 AFIX 43 H3I 2 0.270982 -0.184876 0.633978 10.50000 -1.20000 AFIX 65 C4I 1 0.229537 -0.088358 0.607447 10.50000 0.10261 AFIX 43 H4I 2 0.280736 -0.077561 0.593867 10.50000 -1.20000 AFIX 65 C5I 1 0.160418 -0.040408 0.603490 10.50000 0.06777 AFIX 43 H5I 2 0.164378 0.003160 0.587206 10.50000 -1.20000 AFIX 65 C6I 1 0.085505 -0.056205 0.623358 10.50000 0.06829 AFIX 43 H6I 2 0.038265 -0.023433 0.620654 10.50000 -1.20000 AFIX 0 C7I 1 0.002264 -0.131935 0.665737 10.50000 0.11450 AFIX 3 H7I1 2 -0.000179 -0.172359 0.661366 10.50000 -1.50000 H7I2 2 -0.039833 -0.097666 0.643008 10.50000 -1.50000 H7I3 2 -0.007019 -0.135732 0.705226 10.50000 -1.50000 AFIX 66 part 4 C1I1 1 0.246101 -0.126404 0.620637 10.50000 0.12896 C2I1 1 0.214072 -0.061069 0.601416 10.50000 0.10958 AFIX 43 H2I1 2 0.248471 -0.032022 0.582631 10.50000 -1.20000 AFIX 65 C3I1 1 0.131712 -0.038235 0.609680 10.50000 0.07325 AFIX 43 H3I1 2 0.109823 0.006418 0.596543 10.50000 -1.20000 AFIX 65 C4I1 1 0.081381 -0.080735 0.637164 10.50000 0.18998 AFIX 43 H4I1 2 0.025091 -0.065129 0.642811 10.50000 -1.20000 AFIX 65 C5I1 1 0.113408 -0.146070 0.656385 10.50000 0.15355 AFIX 43 H5I1 2 0.079008 -0.175117 0.675169 10.50000 -1.20000 AFIX 65 C6I1 1 0.195768 -0.168905 0.648122 10.50000 0.07206 AFIX 43 H6I1 2 0.217657 -0.213559 0.661258 10.50000 -1.20000 AFIX 0 C7I1 1 0.333742 -0.156147 0.615207 10.50000 0.18335 AFIX 3 H7I4 2 0.345581 -0.152252 0.575869 10.50000 -1.50000 H7I5 2 0.348420 -0.201147 0.638936 10.50000 -1.50000 H7I6 2 0.365502 -0.131302 0.625883 10.50000 -1.50000 AFIX 66 part 0 C1J 1 0.936636 0.608457 0.439302 11.00000 0.25134 0.18427 = 0.10138 -0.05126 0.07623 -0.13335 C2J 1 0.861848 0.650325 0.424953 11.00000 0.11180 0.17719 = 0.08779 -0.00143 0.02858 -0.04566 AFIX 43 H2J 2 0.822692 0.640528 0.406751 11.00000 -1.20000 AFIX 65 C3J 1 0.844349 0.706528 0.437237 11.00000 0.09941 0.16809 = 0.08955 0.00566 -0.00461 -0.05256 AFIX 43 H3J 2 0.793234 0.735143 0.427430 11.00000 -1.20000 AFIX 65 C4J 1 0.901640 0.720864 0.463869 11.00000 0.09703 0.14459 = 0.09802 -0.00009 -0.01650 -0.02391 AFIX 43 H4J 2 0.889680 0.759276 0.472264 11.00000 -1.20000 AFIX 65 C5J 1 0.976429 0.678996 0.478218 11.00000 0.12147 0.14299 = 0.09750 -0.01605 -0.02438 -0.03385 AFIX 43 H5J 2 1.015584 0.688794 0.496420 11.00000 -1.20000 AFIX 65 C6J 1 0.993928 0.622792 0.465934 11.00000 0.15092 0.16434 = 0.08157 0.00422 0.00810 -0.06428 AFIX 43 H6J 2 1.045043 0.594178 0.475741 11.00000 -1.20000 AFIX 0 C7J 1 0.946645 0.551903 0.425302 11.00000 0.72186 0.23219 = 0.18272 -0.08973 0.20454 -0.31695 AFIX 3 H7J1 2 0.944603 0.517123 0.461118 11.00000 -1.50000 H7J2 2 1.001328 0.545709 0.408295 11.00000 -1.50000 H7J3 2 0.906420 0.551852 0.400061 11.00000 -1.50000 dfix 1.5 0.01 c1j c7j AFIX 66 part 5 C1K 1 0.245065 0.537493 0.562586 10.50000 0.17590 C2K 1 0.229456 0.600398 0.526248 10.50000 0.14394 AFIX 43 H2K 2 0.177822 0.627427 0.527400 10.50000 -1.20000 AFIX 65 C3K 1 0.289395 0.623755 0.488225 10.50000 0.13186 AFIX 43 H3K 2 0.278727 0.666748 0.463390 10.50000 -1.20000 AFIX 65 C4K 1 0.364944 0.584208 0.486540 10.50000 0.14997 AFIX 43 H4K 2 0.405910 0.600172 0.460553 10.50000 -1.20000 AFIX 65 C5K 1 0.380555 0.521302 0.522878 10.50000 0.16800 AFIX 43 H5K 2 0.432189 0.494274 0.521726 10.50000 -1.20000 AFIX 65 C6K 1 0.320616 0.497944 0.560901 10.50000 0.14346 AFIX 43 H6K 2 0.331285 0.454951 0.585737 10.50000 -1.20000 AFIX 0 C7K 1 0.166413 0.544017 0.597555 10.50000 0.16753 AFIX 3 H7K1 2 0.127865 0.584953 0.591003 10.50000 -1.50000 H7K2 2 0.184272 0.527050 0.636469 10.50000 -1.50000 H7K3 2 0.139728 0.513716 0.590524 10.50000 -1.50000 AFIX 66 dfix 1.5 0.01 c1k c7k part 6 C1K1 1 0.294845 0.511536 0.569081 10.50000 0.06134 C2K1 1 0.230658 0.564376 0.556264 10.50000 0.05357 AFIX 43 H2K1 2 0.182165 0.563306 0.578702 10.50000 -1.20000 AFIX 65 C3K1 1 0.237424 0.618781 0.510618 10.50000 0.05210 AFIX 43 H3K1 2 0.193554 0.654894 0.501858 10.50000 -1.20000 AFIX 65 C4K1 1 0.308376 0.620346 0.477787 10.50000 0.05778 AFIX 43 H4K1 2 0.313000 0.657530 0.446590 10.50000 -1.20000 AFIX 65 C5K1 1 0.372564 0.567507 0.490603 10.50000 0.06573 AFIX 43 H5K1 2 0.421056 0.568577 0.468165 10.50000 -1.20000 AFIX 65 C6K1 1 0.365799 0.513101 0.536250 10.50000 0.05918 AFIX 43 H6K1 2 0.409668 0.476988 0.545009 10.50000 -1.20000 AFIX 0 C7K1 1 0.291316 0.445228 0.616132 10.50000 0.19470 AFIX 3 H7K4 2 0.333976 0.414343 0.605256 10.50000 -1.50000 H7K5 2 0.238792 0.432505 0.619353 10.50000 -1.50000 H7K6 2 0.304438 0.446349 0.652294 10.50000 -1.50000 AFIX 66 part 7 C1L 1 0.496380 0.405182 0.995213 10.50000 0.13278 C2L 1 0.441083 0.365325 1.006249 10.50000 0.07064 AFIX 43 H2L 2 0.393901 0.378046 0.984115 10.50000 -1.20000 AFIX 65 C3L 1 0.454821 0.306854 1.049670 10.50000 0.08334 AFIX 43 H3L 2 0.417028 0.279613 1.057213 10.50000 -1.20000 AFIX 65 C4L 1 0.523856 0.288240 1.082055 10.50000 0.24367 AFIX 43 H4L 2 0.533246 0.248277 1.111732 10.50000 -1.20000 AFIX 65 C5L 1 0.579154 0.328097 1.071020 10.50000 0.14629 AFIX 43 H5L 2 0.626336 0.315376 1.093155 10.50000 -1.20000 AFIX 65 C6L 1 0.565416 0.386568 1.027599 10.50000 0.09127 AFIX 43 H6L 2 0.603210 0.413809 1.020057 10.50000 -1.20000 AFIX 0 C7L 1 0.470846 0.462080 0.950465 10.50000 0.16629 AFIX 3 H7L1 2 0.440297 0.460404 0.920449 10.50000 -1.50000 H7L2 2 0.518851 0.480166 0.934384 10.50000 -1.50000 H7L3 2 0.435933 0.488926 0.969849 10.50000 -1.50000 AFIX 66 dfix 2.5 c7l c2l part 8 C1L1 1 0.536748 0.392472 1.012980 10.50000 0.12784 C2L1 1 0.464991 0.395630 0.988554 10.50000 0.08919 AFIX 43 H2L1 2 0.444703 0.431552 0.956874 10.50000 -1.20000 AFIX 65 C3L1 1 0.422919 0.346230 1.010483 10.50000 0.09371 AFIX 43 H3L1 2 0.373876 0.348389 0.993789 10.50000 -1.20000 AFIX 65 C4L1 1 0.452603 0.293671 1.056837 10.50000 0.13215 AFIX 43 H4L1 2 0.423848 0.259908 1.071824 10.50000 -1.20000 AFIX 65 C5L1 1 0.524360 0.290512 1.081262 10.50000 0.06425 AFIX 43 H5L1 2 0.544648 0.254590 1.112943 10.50000 -1.20000 AFIX 65 C6L1 1 0.566433 0.339912 1.059334 10.50000 0.08167 AFIX 43 H6L1 2 0.615476 0.337753 1.076028 10.50000 -1.20000 AFIX 0 C7L1 1 0.586676 0.435797 0.988931 10.50000 0.15011 AFIX 3 H7L4 2 0.624343 0.423727 0.960898 10.50000 -1.50000 H7L5 2 0.617855 0.436588 1.019035 10.50000 -1.50000 H7L6 2 0.552871 0.478261 0.971237 10.50000 -1.50000 AFIX 66 part 9 eadp c1m > c6m C1M 1 -0.277259 0.565431 0.869182 10.50000 0.15187 C2M 1 -0.240194 0.563755 0.818439 10.50000 0.15187 AFIX 43 H2M 2 -0.249863 0.600739 0.785774 10.50000 -1.20000 AFIX 65 C3M 1 -0.188981 0.507965 0.815490 10.50000 0.15187 AFIX 43 H3M 2 -0.163649 0.506820 0.780809 10.50000 -1.20000 AFIX 65 C4M 1 -0.174834 0.453852 0.863284 10.50000 0.15187 AFIX 43 H4M 2 -0.139832 0.415722 0.861268 10.50000 -1.20000 AFIX 65 C5M 1 -0.211898 0.455527 0.914027 10.50000 0.15187 AFIX 43 H5M 2 -0.202229 0.418543 0.946692 10.50000 -1.20000 AFIX 65 C6M 1 -0.263111 0.511316 0.916977 10.50000 0.15187 AFIX 43 H6M 2 -0.288443 0.512461 0.951658 10.50000 -1.20000 AFIX 0 C7M 1 -0.352810 0.612340 0.864765 10.50000 0.45010 AFIX 3 H7M1 2 -0.388912 0.589748 0.893448 10.50000 -1.50000 H7M2 2 -0.371873 0.619503 0.827496 10.50000 -1.50000 H7M3 2 -0.353274 0.653529 0.868657 10.50000 -1.50000 AFIX 66 dfix 1.5 c1m c7m dfix 2.45 c6m c7m c2m c7m part 10 C1M1 1 -0.265156 0.512237 0.879852 10.50000 0.10844 C2M1 1 -0.261092 0.514632 0.824474 10.50000 0.11508 AFIX 43 H2M1 2 -0.298578 0.546061 0.798144 10.50000 -1.20000 AFIX 65 C3M1 1 -0.202182 0.471040 0.807619 10.50000 0.13320 AFIX 43 H3M1 2 -0.199405 0.472677 0.769771 10.50000 -1.20000 AFIX 65 C4M1 1 -0.147335 0.425054 0.846143 10.50000 0.11108 AFIX 43 H4M1 2 -0.107072 0.395261 0.834624 10.50000 -1.20000 AFIX 65 C5M1 1 -0.151397 0.422658 0.901522 10.50000 0.10450 AFIX 43 H5M1 2 -0.113911 0.391228 0.927852 10.50000 -1.20000 AFIX 65 C6M1 1 -0.210307 0.466249 0.918377 10.50000 0.09093 AFIX 43 H6M1 2 -0.213083 0.464612 0.956226 10.50000 -1.20000 AFIX 0 C7M1 1 -0.323591 0.546746 0.908966 10.50000 0.13536 AFIX 3 H7M4 2 -0.348733 0.587974 0.881934 10.50000 -1.50000 H7M5 2 -0.295807 0.553903 0.937452 10.50000 -1.50000 H7M6 2 -0.365861 0.522537 0.927024 10.50000 -1.50000 AFIX 66 part 11 C1N 1 0.186445 0.518740 0.933845 10.50000 0.09634 C2N 1 0.226053 0.569716 0.913829 10.50000 0.08707 AFIX 43 H2N 2 0.275582 0.566121 0.892792 10.50000 -1.20000 AFIX 65 C3N 1 0.193193 0.625952 0.924594 10.50000 0.07223 AFIX 43 H3N 2 0.220264 0.660791 0.910914 10.50000 -1.20000 AFIX 65 C4N 1 0.120724 0.631212 0.955375 10.50000 0.07074 AFIX 43 H4N 2 0.098266 0.669647 0.962732 10.50000 -1.20000 AFIX 65 C5N 1 0.081116 0.580236 0.975392 10.50000 0.07350 AFIX 43 H5N 2 0.031587 0.583832 0.996429 10.50000 -1.20000 AFIX 65 C6N 1 0.113975 0.524000 0.964627 10.50000 0.07673 AFIX 43 H6N 2 0.086904 0.489160 0.978308 10.50000 -1.20000 AFIX 0 C7N 1 0.219776 0.455539 0.924926 10.50000 0.16432 AFIX 3 H7N1 2 0.244321 0.464457 0.887194 10.50000 -1.50000 H7N2 2 0.175108 0.433474 0.928008 10.50000 -1.50000 H7N3 2 0.261154 0.428426 0.952625 10.50000 -1.50000 AFIX 66 part 12 C1N1 1 0.230780 0.534347 0.909944 10.50000 0.17651 C2N1 1 0.222224 0.597171 0.907408 10.50000 0.14492 AFIX 43 H2N1 2 0.262916 0.620581 0.889060 10.50000 -1.20000 AFIX 65 C3N1 1 0.154130 0.625742 0.931716 10.50000 0.20175 AFIX 43 H3N1 2 0.148283 0.668679 0.929982 10.50000 -1.20000 AFIX 65 C4N1 1 0.094591 0.591489 0.958561 10.50000 0.30082 AFIX 43 H4N1 2 0.048052 0.611016 0.975175 10.50000 -1.20000 AFIX 65 C5N1 1 0.103145 0.528665 0.961097 10.50000 0.22111 AFIX 43 H5N1 2 0.062452 0.505256 0.979445 10.50000 -1.20000 AFIX 65 C6N1 1 0.171239 0.500094 0.936789 10.50000 0.18910 AFIX 43 H6N1 2 0.177086 0.457156 0.938523 10.50000 -1.20000 AFIX 0 C7N1 1 0.300446 0.563588 0.881876 10.50000 0.17092 AFIX 3 H7N4 2 0.287290 0.595968 0.844901 10.50000 -1.50000 H7N5 2 0.323775 0.522107 0.877655 10.50000 -1.50000 H7N6 2 0.340037 0.575599 0.899746 10.50000 -1.50000 AFIX 66 part 13 dfix 1.5 0.01 c7n c1n c7n1 c1n1 eadp c1O > c7O1 C1O 1 -0.351073 0.889645 0.579458 10.50000 0.21942 C2O 1 -0.422303 0.888041 0.557230 10.50000 0.21942 AFIX 43 H2O 2 -0.467819 0.922710 0.551861 10.50000 -1.20000 AFIX 65 C3O 1 -0.426937 0.835713 0.542858 10.50000 0.21942 AFIX 43 H3O 2 -0.475619 0.834618 0.527666 10.50000 -1.20000 AFIX 65 C4O 1 -0.360340 0.784988 0.550713 10.50000 0.21942 AFIX 43 H4O 2 -0.363507 0.749224 0.540890 10.50000 -1.20000 AFIX 65 C5O 1 -0.289110 0.786591 0.572941 10.50000 0.21942 AFIX 43 H5O 2 -0.243594 0.751922 0.578309 10.50000 -1.20000 AFIX 65 C6O 1 -0.284475 0.838919 0.587313 10.50000 0.21942 AFIX 43 H6O 2 -0.235792 0.840014 0.602505 10.50000 -1.20000 AFIX 0 C7O 1 -0.358047 0.946347 0.597646 10.50000 0.21942 AFIX 3 H7O1 2 -0.376619 0.985943 0.566522 10.50000 -1.50000 H7O2 2 -0.305067 0.946788 0.610117 10.50000 -1.50000 H7O3 2 -0.397806 0.942949 0.628773 10.50000 -1.50000 AFIX 66 part 14 C1O1 1 -0.387986 0.934401 0.539566 10.50000 0.21942 C2O1 1 -0.460759 0.916595 0.537196 10.50000 0.21942 AFIX 43 H2O1 2 -0.511013 0.946430 0.534549 10.50000 -1.20000 AFIX 65 C3O1 1 -0.460001 0.855136 0.538700 10.50000 0.21942 AFIX 43 H3O1 2 -0.509739 0.842967 0.537080 10.50000 -1.20000 AFIX 65 C4O1 1 -0.386472 0.811483 0.542573 10.50000 0.21942 AFIX 43 H4O1 2 -0.385955 0.769478 0.543601 10.50000 -1.20000 AFIX 65 C5O1 1 -0.313699 0.829288 0.544943 10.50000 0.21942 AFIX 43 H5O1 2 -0.263444 0.799453 0.547591 10.50000 -1.20000 AFIX 65 C6O1 1 -0.314455 0.890747 0.543440 10.50000 0.21942 AFIX 43 H6O1 2 -0.264717 0.902916 0.545060 10.50000 -1.20000 AFIX 0 C7O1 1 -0.376499 0.994166 0.546368 10.50000 0.21942 AFIX 3 H7O4 2 -0.356277 1.032974 0.525013 10.50000 -1.50000 H7O5 2 -0.333989 0.963390 0.571450 10.50000 -1.50000 H7O6 2 -0.424858 1.004910 0.568549 10.50000 -1.50000 AFIX 66 dfix 1.5 0.01 c1o c7o c1o1 c7o1 part 15 eadp c1p > c7p1 C1P 1 -0.034954 0.653189 0.651849 10.50000 0.24482 C2P 1 -0.046352 0.675203 0.696881 10.50000 0.24482 AFIX 43 H2P 2 -0.002866 0.665529 0.721611 10.50000 -1.20000 AFIX 65 C3P 1 -0.121376 0.711372 0.705730 10.50000 0.24482 AFIX 43 H3P 2 -0.129166 0.726418 0.736508 10.50000 -1.20000 AFIX 65 C4P 1 -0.185003 0.725528 0.669547 10.50000 0.24482 AFIX 43 H4P 2 -0.236278 0.750248 0.675595 10.50000 -1.20000 AFIX 65 C5P 1 -0.173606 0.703514 0.624514 10.50000 0.24482 AFIX 43 H5P 2 -0.217092 0.713188 0.599785 10.50000 -1.20000 AFIX 65 C6P 1 -0.098582 0.667344 0.615665 10.50000 0.24482 AFIX 43 H6P 2 -0.090792 0.652299 0.584887 10.50000 -1.20000 AFIX 0 C7P 1 0.055574 0.621815 0.645527 10.50000 0.24482 AFIX 3 H7P1 2 0.074221 0.630949 0.676452 10.50000 -1.50000 H7P2 2 0.088546 0.637891 0.611765 10.50000 -1.50000 H7P3 2 0.061341 0.575578 0.655560 10.50000 -1.50000 dfix 2.5 c2p c7p AFIX 66 part 16 C1P1 1 -0.043467 0.637821 0.647941 10.50000 0.24482 C2P1 1 -0.049877 0.653668 0.696220 10.50000 0.24482 AFIX 43 H2P1 2 -0.002117 0.649607 0.715234 10.50000 -1.20000 AFIX 65 C3P1 1 -0.126166 0.675457 0.716680 10.50000 0.24482 AFIX 43 H3P1 2 -0.130547 0.686287 0.749676 10.50000 -1.20000 AFIX 65 C4P1 1 -0.196046 0.681398 0.688860 10.50000 0.24482 AFIX 43 H4P1 2 -0.248186 0.696290 0.702843 10.50000 -1.20000 AFIX 65 C5P1 1 -0.189637 0.665551 0.640581 10.50000 0.24482 AFIX 43 H5P1 2 -0.237396 0.669612 0.621568 10.50000 -1.20000 AFIX 65 C6P1 1 -0.113348 0.643763 0.620121 10.50000 0.24482 AFIX 43 H6P1 2 -0.108967 0.632932 0.587125 10.50000 -1.20000 AFIX 0 C7P1 1 0.032341 0.605836 0.621582 10.50000 0.24482 AFIX 3 H7P4 2 0.073611 0.631531 0.604967 10.50000 -1.50000 H7P5 2 0.009358 0.596625 0.592248 10.50000 -1.50000 H7P6 2 0.057568 0.565649 0.649882 10.50000 -1.50000 AFIX 66 part 17 dfix 1.54 0.01 c1p c7p c1p1 c7p1 eadp c1q > c7q1 C1Q 1 -0.204686 0.833179 0.730240 10.50000 0.26120 C2Q 1 -0.246269 0.790234 0.769284 10.50000 0.26120 AFIX 43 H2Q 2 -0.220121 0.760790 0.802545 10.50000 -1.20000 AFIX 65 C3Q 1 -0.326109 0.790371 0.759662 10.50000 0.26120 AFIX 43 H3Q 2 -0.354529 0.761020 0.786347 10.50000 -1.20000 AFIX 65 C4Q 1 -0.364368 0.833452 0.710996 10.50000 0.26120 AFIX 43 H4Q 2 -0.418935 0.833545 0.704420 10.50000 -1.20000 AFIX 65 C5Q 1 -0.322786 0.876397 0.671951 10.50000 0.26120 AFIX 43 H5Q 2 -0.348935 0.905841 0.638690 10.50000 -1.20000 AFIX 65 C6Q 1 -0.242945 0.876261 0.681572 10.50000 0.26120 AFIX 43 H6Q 2 -0.214526 0.905613 0.654887 10.50000 -1.20000 AFIX 0 C7Q 1 -0.124018 0.797840 0.713147 10.50000 0.26120 AFIX 3 H7Q1 2 -0.084209 0.805188 0.734422 10.50000 -1.50000 H7Q2 2 -0.114859 0.818934 0.672973 10.50000 -1.50000 H7Q3 2 -0.117728 0.751848 0.721269 10.50000 -1.50000 AFIX 66 dfix 1.5 0.01 c1q c7q c1q1 c7q1 dfix 2.45 c2q c7q c6q c7q c2q1 c7q1 c6q1 c7q1 part 18 C1Q1 1 -0.410982 0.765807 0.753107 10.50000 0.26120 C2Q1 1 -0.402249 0.818133 0.705878 10.50000 0.26120 AFIX 43 H2Q1 2 -0.442461 0.835197 0.677791 10.50000 -1.20000 AFIX 65 C3Q1 1 -0.334679 0.845492 0.699743 10.50000 0.26120 AFIX 43 H3Q1 2 -0.328710 0.881254 0.667464 10.50000 -1.20000 AFIX 65 C4Q1 1 -0.275841 0.820526 0.740838 10.50000 0.26120 AFIX 43 H4Q1 2 -0.229660 0.839225 0.736646 10.50000 -1.20000 AFIX 65 C5Q1 1 -0.284574 0.768200 0.788068 10.50000 0.26120 AFIX 43 H5Q1 2 -0.244361 0.751137 0.816154 10.50000 -1.20000 AFIX 65 C6Q1 1 -0.352144 0.740840 0.794202 10.50000 0.26120 AFIX 43 H6Q1 2 -0.358112 0.705078 0.826482 10.50000 -1.20000 AFIX 0 C7Q1 1 -0.415561 0.713079 0.728997 10.50000 0.26120 AFIX 3 H7Q4 2 -0.453582 0.729654 0.697906 10.50000 -1.50000 H7Q5 2 -0.444850 0.695808 0.764302 10.50000 -1.50000 H7Q6 2 -0.372098 0.679163 0.723226 10.50000 -1.50000 AFIX 66 part 19 C1R 1 0.517933 0.645295 0.717892 10.50000 0.10326 C2R 1 0.435257 0.654888 0.731808 10.50000 0.13961 AFIX 43 H2R 2 0.396216 0.677739 0.703347 10.50000 -1.20000 AFIX 65 C3R 1 0.409704 0.631046 0.787366 10.50000 0.22644 AFIX 43 H3R 2 0.353199 0.637603 0.796876 10.50000 -1.20000 AFIX 65 C4R 1 0.466827 0.597612 0.829009 10.50000 0.17018 AFIX 43 H4R 2 0.449363 0.581318 0.866980 10.50000 -1.20000 AFIX 65 C5R 1 0.549503 0.588019 0.815094 10.50000 0.21458 AFIX 43 H5R 2 0.588544 0.565168 0.843556 10.50000 -1.20000 AFIX 65 C6R 1 0.575057 0.611860 0.759536 10.50000 0.22836 AFIX 43 H6R 2 0.631562 0.605303 0.750026 10.50000 -1.20000 AFIX 0 C7R 1 0.556088 0.675929 0.673050 10.50000 0.15191 AFIX 3 H7R1 2 0.575318 0.647418 0.651351 10.50000 -1.50000 H7R2 2 0.602952 0.686711 0.684746 10.50000 -1.50000 H7R3 2 0.520665 0.715088 0.649846 10.50000 -1.50000 AFIX 66 part 20 eadp c1s > c7s C1S 1 0.473552 0.641638 0.768135 10.50000 0.21093 C2S 1 0.452123 0.674877 0.712576 10.50000 0.21093 AFIX 43 H2S 2 0.421868 0.657939 0.693988 10.50000 -1.20000 AFIX 65 C3S 1 0.474961 0.732899 0.684213 10.50000 0.21093 AFIX 43 H3S 2 0.460314 0.755616 0.646241 10.50000 -1.20000 AFIX 65 C4S 1 0.519228 0.757682 0.711410 10.50000 0.21093 AFIX 43 H4S 2 0.534836 0.797337 0.692025 10.50000 -1.20000 AFIX 65 C5S 1 0.540658 0.724443 0.766969 10.50000 0.21093 AFIX 43 H5S 2 0.570912 0.741382 0.785557 10.50000 -1.20000 AFIX 65 C6S 1 0.517821 0.666421 0.795332 10.50000 0.21093 AFIX 43 H6S 2 0.532467 0.643704 0.833305 10.50000 -1.20000 AFIX 0 C7S 1 0.413974 0.605197 0.804816 10.50000 0.21093 AFIX 3 H7S1 2 0.398077 0.624504 0.834000 10.50000 -1.50000 H7S2 2 0.447005 0.562124 0.821239 10.50000 -1.50000 H7S3 2 0.364967 0.602735 0.788627 10.50000 -1.50000 dfix 1.5 0.01 c7s c1s dfix 2.45 c7s c2s c7s c6s AFIX 0 HkLF 5 REM rk245 in P-1 REM R1 = 0.1195 for 31752 Fo > 4sig(Fo) and 0.1709 for all 55865 data REM 1880 parameters refined using 25 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.765, deepest hole -0.543, 1-sigma level 0.090 Q1 1 0.3669 0.3988 0.9684 11.00000 0.05 0.76 Q2 1 -0.2837 0.4810 0.6483 11.00000 0.05 0.75 Q3 1 0.8235 0.6042 0.4033 11.00000 0.05 0.72 Q4 1 -0.1191 0.3913 0.8622 11.00000 0.05 0.72 Q5 1 -0.1943 0.7252 0.7392 11.00000 0.05 0.67 Q6 1 0.2581 0.4845 0.9060 11.00000 0.05 0.61 Q7 1 0.0421 -0.1156 0.6533 11.00000 0.05 0.59 Q8 1 -0.0546 0.7312 0.6849 11.00000 0.05 0.57 Q9 1 -0.0807 0.6581 0.6933 11.00000 0.05 0.55 Q10 1 -0.3584 0.8204 0.7308 11.00000 0.05 -0.54 Q11 1 -0.2549 0.5892 0.6292 11.00000 0.05 0.54 Q12 1 -0.0210 -0.1447 0.6692 11.00000 0.05 0.54 Q13 1 0.8200 0.1458 0.9051 11.00000 0.05 0.54 Q14 1 0.1461 0.5672 0.5969 11.00000 0.05 0.53 Q15 1 0.0538 -0.0691 0.6348 11.00000 0.05 0.52 Q16 1 0.1459 0.5265 0.9495 11.00000 0.05 0.52 Q17 1 -0.3220 0.8115 0.7053 11.00000 0.05 -0.52 Q18 1 0.2423 0.4840 0.6100 11.00000 0.05 0.52 Q19 1 -0.3156 0.7909 0.7482 11.00000 0.05 -0.51 Q20 1 0.2745 -0.1029 0.5995 11.00000 0.05 0.50 ; _shelx_res_checksum 10981 _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 1.861 _oxdiff_exptl_absorpt_empirical_full_min 0.635 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 C1A C 0.1475(3) 0.5204(2) 0.77334(19) 0.0502(11) Uani 1 1 d . . . . . C2A C 0.1949(3) 0.5655(2) 0.75346(19) 0.0497(11) Uani 1 1 d . . . . . C3A C 0.0776(3) 0.5463(3) 0.8057(2) 0.0599(13) Uani 1 1 d . . . . . C4A C 0.1580(3) 0.6214(2) 0.77072(19) 0.0509(11) Uani 1 1 d . . . . . C5A C 0.0102(3) 0.5240(3) 0.8361(2) 0.0646(14) Uani 1 1 d . . . . . H5A H 0.0017 0.4828 0.8404 0.078 Uiso 1 1 calc R U . . . C6A C -0.0446(3) 0.5643(3) 0.8600(2) 0.0637(14) Uani 1 1 d . . . . . H6A H -0.0905 0.5494 0.8805 0.076 Uiso 1 1 calc R U . . . C7A C -0.0354(3) 0.6243(3) 0.8554(2) 0.0600(13) Uani 1 1 d . . . . . C8A C 0.0507(3) 0.7079(2) 0.8150(2) 0.0538(12) Uani 1 1 d . . . . . C9A C 0.1231(3) 0.7227(2) 0.7853(2) 0.0559(12) Uani 1 1 d . . . . . H9A H 0.1359 0.7628 0.7799 0.067 Uiso 1 1 calc R U . . . C10A C 0.1770(3) 0.6790(2) 0.7635(2) 0.0544(12) Uani 1 1 d . . . . . H10A H 0.2257 0.6895 0.7440 0.065 Uiso 1 1 calc R U . . . C11A C 0.0867(3) 0.6073(2) 0.8018(2) 0.0511(11) Uani 1 1 d . . . . . C12A C 0.0342(3) 0.6471(2) 0.8244(2) 0.0547(12) Uani 1 1 d . . . . . C13A C -0.0930(3) 0.6690(2) 0.8778(2) 0.0605(13) Uani 1 1 d . . . . . C14A C -0.1621(3) 0.6528(3) 0.9091(3) 0.0729(16) Uani 1 1 d . . . . . H14A H -0.1721 0.6112 0.9173 0.087 Uiso 1 1 calc R U . . . C15A C -0.2171(3) 0.6965(3) 0.9287(3) 0.0741(17) Uani 1 1 d . . . . . H15A H -0.2623 0.6832 0.9515 0.089 Uiso 1 1 calc R U . . . C16A C -0.2077(3) 0.7573(3) 0.9163(2) 0.0627(14) Uani 1 1 d . . . . . C17A C -0.1267(3) 0.8394(2) 0.8709(2) 0.0550(12) Uani 1 1 d . . . . . C18A C -0.0586(3) 0.8573(2) 0.8428(2) 0.0596(13) Uani 1 1 d . . . . . H18A H -0.0522 0.9000 0.8340 0.072 Uiso 1 1 calc R U . . . C19A C 0.0023(3) 0.8139(2) 0.8265(2) 0.0574(12) Uani 1 1 d . . . . . H19A H 0.0510 0.8265 0.8089 0.069 Uiso 1 1 calc R U . . . C20A C -0.0081(3) 0.7527(2) 0.8357(2) 0.0544(12) Uani 1 1 d . . . . . C21A C -0.0797(3) 0.7323(3) 0.8662(2) 0.0579(13) Uani 1 1 d . . . . . C22A C -0.1379(3) 0.7762(2) 0.8847(2) 0.0587(13) Uani 1 1 d . . . . . C23A C -0.2702(3) 0.8033(3) 0.9333(2) 0.0640(14) Uani 1 1 d . . . . . C24A C -0.1939(3) 0.8883(3) 0.8831(2) 0.0584(12) Uani 1 1 d . . . . . O1A O -0.3286(2) 0.78876(18) 0.96360(17) 0.0724(11) Uani 1 1 d . . . . . O2A O -0.1906(2) 0.94359(18) 0.86893(16) 0.0693(10) Uani 1 1 d . . . . . N1A N -0.2609(2) 0.8661(2) 0.91395(17) 0.0575(10) Uani 1 1 d . . . . . C25A C -0.3294(3) 0.9152(3) 0.9218(2) 0.0621(13) Uani 1 1 d . . . . . C26A C -0.3940(3) 0.9365(3) 0.8853(2) 0.0673(14) Uani 1 1 d . . . . . C27A C -0.4568(3) 0.9854(3) 0.8918(3) 0.0728(16) Uani 1 1 d . . . . . H27A H -0.5020 1.0015 0.8676 0.087 Uiso 1 1 calc R U . . . C28A C -0.4533(4) 1.0101(3) 0.9326(3) 0.0828(19) Uani 1 1 d . . . . . H28A H -0.4965 1.0433 0.9364 0.099 Uiso 1 1 calc R U . . . C29A C -0.3893(4) 0.9885(3) 0.9683(3) 0.0816(18) Uani 1 1 d . . . . . H29A H -0.3889 1.0069 0.9962 0.098 Uiso 1 1 calc R U . . . C30A C -0.3246(3) 0.9397(3) 0.9642(3) 0.0726(16) Uani 1 1 d . . . . . C31A C -0.3979(3) 0.9098(3) 0.8387(2) 0.0723(15) Uani 1 1 d . . . . . H31A H -0.3495 0.8740 0.8421 0.087 Uiso 1 1 calc R U . . . C32A C -0.4717(4) 0.8841(6) 0.8427(4) 0.145(4) Uani 1 1 d . . . . . H32A H -0.4788 0.8558 0.8812 0.218 Uiso 1 1 calc R U . . . H32B H -0.4662 0.8601 0.8170 0.218 Uiso 1 1 calc R U . . . H32C H -0.5193 0.9195 0.8326 0.218 Uiso 1 1 calc R U . . . C33A C -0.3943(10) 0.9599(5) 0.7805(4) 0.225(8) Uani 1 1 d . . . . . H33A H -0.3449 0.9770 0.7768 0.338 Uiso 1 1 calc R U . . . H33B H -0.4424 0.9947 0.7756 0.338 Uiso 1 1 calc R U . . . H33C H -0.3932 0.9403 0.7519 0.338 Uiso 1 1 calc R U . . . C34A C -0.2539(4) 0.9164(4) 1.0029(3) 0.092(2) Uani 1 1 d . . . . . H34A H -0.2151 0.8806 0.9943 0.111 Uiso 1 1 calc R U . . . C35A C -0.2098(5) 0.9723(5) 0.9925(4) 0.123(3) Uani 1 1 d . . . . . H35A H -0.1626 0.9576 1.0169 0.184 Uiso 1 1 calc R U . . . H35B H -0.2476 1.0075 1.0008 0.184 Uiso 1 1 calc R U . . . H35C H -0.1915 0.9870 0.9532 0.184 Uiso 1 1 calc R U . . . C36A C -0.2798(4) 0.8933(5) 1.0642(3) 0.115(3) Uani 1 1 d . . . . . H36A H -0.2314 0.8766 1.0876 0.172 Uiso 1 1 calc R U . . . H36B H -0.3101 0.8593 1.0710 0.172 Uiso 1 1 calc R U . . . H36C H -0.3147 0.9289 1.0736 0.172 Uiso 1 1 calc R U . . . C1B C 0.2672(3) 0.5648(2) 0.71620(19) 0.0494(11) Uani 1 1 d . . . . . C2B C 0.3397(2) 0.5174(2) 0.72469(19) 0.0489(11) Uani 1 1 d . . . . . C3B C 0.2776(3) 0.6178(2) 0.66510(19) 0.0494(11) Uani 1 1 d . . . . . C4B C 0.3959(3) 0.5410(2) 0.67807(19) 0.0503(11) Uani 1 1 d . . . . . C5B C 0.2301(3) 0.6771(2) 0.6351(2) 0.0550(12) Uani 1 1 d . . . . . H5B H 0.1761 0.6905 0.6473 0.066 Uiso 1 1 calc R U . . . C6B C 0.2639(3) 0.7161(2) 0.5866(2) 0.0535(11) Uani 1 1 d . . . . . H6B H 0.2312 0.7562 0.5664 0.064 Uiso 1 1 calc R U . . . C7B C 0.3418(3) 0.6999(2) 0.56627(19) 0.0490(10) Uani 1 1 d . . . . . C8B C 0.4715(3) 0.6145(2) 0.57944(19) 0.0516(11) Uani 1 1 d . . . . . C9B C 0.5103(3) 0.5538(2) 0.61278(19) 0.0535(12) Uani 1 1 d . . . . . H9B H 0.5640 0.5368 0.6025 0.064 Uiso 1 1 calc R U . . . C10B C 0.4731(3) 0.5164(2) 0.66146(19) 0.0523(11) Uani 1 1 d . . . . . H10B H 0.5009 0.4747 0.6825 0.063 Uiso 1 1 calc R U . . . C11B C 0.3562(3) 0.6008(2) 0.64407(19) 0.0508(11) Uani 1 1 d . . . . . C12B C 0.3899(3) 0.6389(2) 0.5956(2) 0.0522(11) Uani 1 1 d . . . . . C13B C 0.3786(3) 0.7410(2) 0.51674(19) 0.0478(10) Uani 1 1 d . . . . . C14B C 0.3389(3) 0.8026(2) 0.48680(19) 0.0532(11) Uani 1 1 d . . . . . H14B H 0.2848 0.8179 0.4976 0.064 Uiso 1 1 calc R U . . . C15B C 0.3758(3) 0.8424(2) 0.44159(19) 0.0537(12) Uani 1 1 d . . . . . H15B H 0.3473 0.8846 0.4224 0.064 Uiso 1 1 calc R U . . . C16B C 0.4542(3) 0.8209(2) 0.42419(19) 0.0533(11) Uani 1 1 d . . . . . C17B C 0.5747(3) 0.7366(2) 0.43338(19) 0.0530(11) Uani 1 1 d . . . . . C18B C 0.6180(3) 0.6759(2) 0.4619(2) 0.0615(13) Uani 1 1 d . . . . . H18B H 0.6713 0.6614 0.4492 0.074 Uiso 1 1 calc R U . . . C19B C 0.5837(3) 0.6359(2) 0.5091(2) 0.0571(12) Uani 1 1 d . . . . . H19B H 0.6143 0.5945 0.5282 0.068 Uiso 1 1 calc R U . . . C20B C 0.5061(2) 0.6553(2) 0.52880(19) 0.0489(11) Uani 1 1 d . . . . . C21B C 0.4603(3) 0.7172(2) 0.49971(19) 0.0506(11) Uani 1 1 d . . . . . C22B C 0.4975(3) 0.7586(2) 0.45242(19) 0.0501(11) Uani 1 1 d . . . . . C23B C 0.4922(3) 0.8651(2) 0.3767(2) 0.0577(12) Uani 1 1 d . . . . . C24B C 0.6127(3) 0.7769(2) 0.3828(2) 0.0581(12) Uani 1 1 d . . . . . O1B O 0.4617(2) 0.92182(16) 0.35505(14) 0.0647(9) Uani 1 1 d . . . . . O2B O 0.6802(2) 0.75896(18) 0.36516(15) 0.0701(10) Uani 1 1 d . . . . . N1B N 0.5677(2) 0.83842(19) 0.35689(16) 0.0569(10) Uani 1 1 d . . . . . C25B C 0.6091(3) 0.8820(2) 0.3121(2) 0.0598(13) Uani 1 1 d . . . . . C26B C 0.6509(3) 0.9192(3) 0.3263(2) 0.0696(15) Uani 1 1 d . . . . . C27B C 0.6913(3) 0.9603(3) 0.2830(3) 0.0766(17) Uani 1 1 d . . . . . H27B H 0.7198 0.9874 0.2911 0.092 Uiso 1 1 calc R U . . . C28B C 0.6897(3) 0.9611(3) 0.2286(3) 0.0795(19) Uani 1 1 d . . . . . H28B H 0.7185 0.9880 0.1997 0.095 Uiso 1 1 calc R U . . . C29B C 0.6463(3) 0.9229(3) 0.2156(2) 0.079(2) Uani 1 1 d . . . . . H29B H 0.6443 0.9255 0.1777 0.095 Uiso 1 1 calc R U . . . C30B C 0.6061(3) 0.8814(3) 0.2570(2) 0.0644(15) Uani 1 1 d . . . . . C31B C 0.6533(4) 0.9206(3) 0.3848(3) 0.0814(17) Uani 1 1 d . . . . . H31B H 0.6221 0.8888 0.4101 0.098 Uiso 1 1 calc R U . . . C32B C 0.7423(4) 0.9000(4) 0.4055(4) 0.109(3) Uani 1 1 d . . . . . H32D H 0.7666 0.8578 0.4031 0.163 Uiso 1 1 calc R U . . . H32E H 0.7424 0.8981 0.4445 0.163 Uiso 1 1 calc R U . . . H32F H 0.7741 0.9311 0.3820 0.163 Uiso 1 1 calc R U . . . C33B C 0.6109(5) 0.9869(4) 0.3872(4) 0.120(3) Uani 1 1 d . . . . . H33D H 0.6130 0.9869 0.4254 0.180 Uiso 1 1 calc R U . . . H33E H 0.5539 0.9964 0.3763 0.180 Uiso 1 1 calc R U . . . H33F H 0.6389 1.0194 0.3614 0.180 Uiso 1 1 calc R U . . . C34B C 0.5591(3) 0.8403(3) 0.2449(2) 0.0652(14) Uani 1 1 d . . . . . H34B H 0.5721 0.7972 0.2745 0.078 Uiso 1 1 calc R U . . . C35B C 0.5809(4) 0.8311(3) 0.1885(2) 0.090(2) Uani 1 1 d . . . . . H35D H 0.5486 0.8028 0.1837 0.134 Uiso 1 1 calc R U . . . H35E H 0.6390 0.8120 0.1873 0.134 Uiso 1 1 calc R U . . . H35F H 0.5690 0.8725 0.1583 0.134 Uiso 1 1 calc R U . . . C36B C 0.4642(3) 0.8640(3) 0.2457(3) 0.0772(17) Uani 1 1 d . . . . . H36D H 0.4381 0.8345 0.2368 0.116 Uiso 1 1 calc R U . . . H36E H 0.4493 0.9068 0.2178 0.116 Uiso 1 1 calc R U . . . H36F H 0.4459 0.8654 0.2830 0.116 Uiso 1 1 calc R U . . . C1C C 0.3565(2) 0.4586(2) 0.77105(19) 0.0499(11) Uani 1 1 d . . . . . C2C C 0.3072(3) 0.4140(2) 0.79172(19) 0.0478(10) Uani 1 1 d . . . . . C3C C 0.4338(3) 0.4327(2) 0.80254(19) 0.0482(10) Uani 1 1 d . . . . . C4C C 0.3505(3) 0.3584(2) 0.83712(19) 0.0480(11) Uani 1 1 d . . . . . C5C C 0.5054(3) 0.4531(2) 0.80309(19) 0.0541(12) Uani 1 1 d . . . . . H5C H 0.5130 0.4936 0.7781 0.065 Uiso 1 1 calc R U . . . C6C C 0.5667(3) 0.4125(2) 0.8415(2) 0.0560(12) Uani 1 1 d . . . . . H6C H 0.6153 0.4269 0.8415 0.067 Uiso 1 1 calc R U . . . C7C C 0.5593(3) 0.3525(2) 0.87937(19) 0.0499(11) Uani 1 1 d . . . . . C8C C 0.4696(3) 0.2719(2) 0.91487(18) 0.0493(11) Uani 1 1 d . . . . . C9C C 0.3931(3) 0.2592(2) 0.91081(18) 0.0476(10) Uani 1 1 d . . . . . H9C H 0.3813 0.2196 0.9349 0.057 Uiso 1 1 calc R U . . . C10C C 0.3333(3) 0.3017(2) 0.87320(19) 0.0503(11) Uani 1 1 d . . . . . H10C H 0.2818 0.2914 0.8727 0.060 Uiso 1 1 calc R U . . . C11C C 0.4263(3) 0.3722(2) 0.84169(18) 0.0478(10) Uani 1 1 d . . . . . C12C C 0.4860(2) 0.3313(2) 0.87915(18) 0.0476(10) Uani 1 1 d . . . . . C13C C 0.6194(3) 0.3109(2) 0.92197(19) 0.0517(11) Uani 1 1 d . . . . . C14C C 0.6898(3) 0.3282(3) 0.9299(2) 0.0611(13) Uani 1 1 d . . . . . H14C H 0.7012 0.3680 0.9060 0.073 Uiso 1 1 calc R U . . . C15C C 0.7437(3) 0.2893(3) 0.9717(2) 0.0662(14) Uani 1 1 d . . . . . H15C H 0.7911 0.3029 0.9761 0.079 Uiso 1 1 calc R U . . . C16C C 0.7299(3) 0.2313(2) 1.0069(2) 0.0581(12) Uani 1 1 d . . . . . C17C C 0.6498(3) 0.1488(2) 1.03336(19) 0.0517(11) Uani 1 1 d . . . . . C18C C 0.5821(3) 0.1278(2) 1.02689(19) 0.0548(11) Uani 1 1 d . . . . . H18C H 0.5755 0.0860 1.0494 0.066 Uiso 1 1 calc R U . . . C19C C 0.5232(3) 0.1670(2) 0.98776(19) 0.0511(11) Uani 1 1 d . . . . . H19C H 0.4765 0.1520 0.9843 0.061 Uiso 1 1 calc R U . . . C20C C 0.5322(3) 0.2279(2) 0.95369(18) 0.0489(10) Uani 1 1 d . . . . . C21C C 0.6039(3) 0.2504(2) 0.95744(19) 0.0496(11) Uani 1 1 d . . . . . C22C C 0.6611(3) 0.2097(2) 0.99930(18) 0.0522(11) Uani 1 1 d . . . . . C23C C 0.7829(3) 0.1942(3) 1.0557(2) 0.0666(14) Uani 1 1 d . . . . . C24C C 0.7062(3) 0.1073(3) 1.0781(2) 0.0563(12) Uani 1 1 d . . . . . O1C O 0.8390(2) 0.2133(2) 1.06694(17) 0.0775(11) Uani 1 1 d . . . . . O2C O 0.7015(2) 0.05318(18) 1.10606(15) 0.0719(10) Uani 1 1 d . . . . . N1C N 0.7665(2) 0.1341(2) 1.08908(17) 0.0593(10) Uani 1 1 d . . . . . C25C C 0.8107(3) 0.1020(2) 1.1409(2) 0.0586(12) Uani 1 1 d . . . . . C26C C 0.8815(3) 0.0555(3) 1.1436(2) 0.0644(13) Uani 1 1 d . . . . . C27C C 0.9216(3) 0.0273(3) 1.1945(3) 0.0700(15) Uani 1 1 d . . . . . H27C H 0.9706 -0.0039 1.1975 0.084 Uiso 1 1 calc R U . . . C28C C 0.8913(3) 0.0441(3) 1.2405(2) 0.0630(13) Uani 1 1 d . . . . . H28C H 0.9203 0.0250 1.2745 0.076 Uiso 1 1 calc R U . . . C29C C 0.8198(3) 0.0881(3) 1.2377(2) 0.0601(12) Uani 1 1 d . . . . . H29C H 0.7990 0.0983 1.2701 0.072 Uiso 1 1 calc R U . . . C30C C 0.7775(3) 0.1181(2) 1.1877(2) 0.0547(12) Uani 1 1 d . . . . . C31C C 0.9136(3) 0.0343(3) 1.0944(3) 0.0845(19) Uani 1 1 d . . . . . H31C H 0.8752 0.0573 1.0626 0.101 Uiso 1 1 calc R U . . . C32C C 0.9202(6) -0.0390(4) 1.1108(4) 0.139(3) Uani 1 1 d . . . . . H32G H 0.9393 -0.0520 1.0782 0.209 Uiso 1 1 calc R U . . . H32H H 0.8665 -0.0493 1.1232 0.209 Uiso 1 1 calc R U . . . H32I H 0.9589 -0.0619 1.1413 0.209 Uiso 1 1 calc R U . . . C33C C 0.9973(4) 0.0482(5) 1.0756(4) 0.132(4) Uani 1 1 d . . . . . H33G H 1.0163 0.0341 1.0436 0.198 Uiso 1 1 calc R U . . . H33H H 1.0354 0.0253 1.1064 0.198 Uiso 1 1 calc R U . . . H33I H 0.9946 0.0942 1.0645 0.198 Uiso 1 1 calc R U . . . C34C C 0.6959(3) 0.1658(3) 1.1865(2) 0.0648(14) Uani 1 1 d . . . . . H34C H 0.6709 0.1776 1.1493 0.078 Uiso 1 1 calc R U . . . C35C C 0.7075(4) 0.2248(3) 1.1927(3) 0.0892(19) Uani 1 1 d . . . . . H35G H 0.6547 0.2543 1.1907 0.134 Uiso 1 1 calc R U . . . H35H H 0.7437 0.2450 1.1626 0.134 Uiso 1 1 calc R U . . . H35I H 0.7319 0.2146 1.2291 0.134 Uiso 1 1 calc R U . . . C36C C 0.6360(3) 0.1357(3) 1.2320(3) 0.0842(18) Uani 1 1 d . . . . . H36G H 0.5837 0.1661 1.2287 0.126 Uiso 1 1 calc R U . . . H36H H 0.6584 0.1250 1.2691 0.126 Uiso 1 1 calc R U . . . H36I H 0.6278 0.0968 1.2274 0.126 Uiso 1 1 calc R U . . . C1D C 0.2294(3) 0.4156(2) 0.77087(19) 0.0485(10) Uani 1 1 d . . . . . C2D C 0.1584(3) 0.4608(2) 0.7632(2) 0.0514(11) Uani 1 1 d . . . . . C3D C 0.2148(3) 0.3607(2) 0.75769(19) 0.0507(11) Uani 1 1 d . . . . . C4D C 0.0957(3) 0.4378(2) 0.7448(2) 0.0525(11) Uani 1 1 d . . . . . C5D C 0.2604(3) 0.3049(2) 0.7553(2) 0.0517(11) Uani 1 1 d . . . . . H5D H 0.3168 0.2936 0.7637 0.062 Uiso 1 1 calc R U . . . C6D C 0.2242(3) 0.2634(2) 0.74030(19) 0.0529(11) Uani 1 1 d . . . . . H6D H 0.2567 0.2237 0.7400 0.063 Uiso 1 1 calc R U . . . C7D C 0.1430(3) 0.2784(2) 0.72600(19) 0.0511(11) Uani 1 1 d . . . . . C8D C 0.0134(3) 0.3622(2) 0.70799(19) 0.0508(11) Uani 1 1 d . . . . . C9D C -0.0236(3) 0.4233(2) 0.7105(2) 0.0597(13) Uani 1 1 d . . . . . H9D H -0.0786 0.4400 0.6992 0.072 Uiso 1 1 calc R U . . . C10D C 0.0145(3) 0.4607(2) 0.7281(2) 0.0566(12) Uani 1 1 d . . . . . H10D H -0.0142 0.5013 0.7289 0.068 Uiso 1 1 calc R U . . . C11D C 0.1323(3) 0.3770(2) 0.7418(2) 0.0514(11) Uani 1 1 d . . . . . C12D C 0.0950(3) 0.3388(2) 0.72585(19) 0.0486(10) Uani 1 1 d . . . . . C13D C 0.1047(3) 0.2380(2) 0.70845(19) 0.0518(11) Uani 1 1 d . . . . . C14D C 0.1425(3) 0.1760(2) 0.7121(2) 0.0602(13) Uani 1 1 d . . . . . H14D H 0.1945 0.1586 0.7288 0.072 Uiso 1 1 calc R U . . . C15D C 0.1084(3) 0.1391(2) 0.6928(2) 0.0572(12) Uani 1 1 d . . . . . H15D H 0.1362 0.0967 0.6967 0.069 Uiso 1 1 calc R U . . . C16D C 0.0324(3) 0.1637(2) 0.6672(2) 0.0538(11) Uani 1 1 d . . . . . C17D C -0.0896(3) 0.2492(2) 0.6411(2) 0.0567(12) Uani 1 1 d . . . . . C18D C -0.1331(3) 0.3064(3) 0.6427(2) 0.0625(13) Uani 1 1 d . . . . . H18D H -0.1866 0.3215 0.6282 0.075 Uiso 1 1 calc R U . . . C19D C -0.1014(3) 0.3435(3) 0.6651(2) 0.0629(13) Uani 1 1 d . . . . . H19D H -0.1336 0.3832 0.6656 0.075 Uiso 1 1 calc R U . . . C20D C -0.0234(3) 0.3233(2) 0.6866(2) 0.0534(12) Uani 1 1 d . . . . . C21D C 0.0225(3) 0.2621(2) 0.6870(2) 0.0540(11) Uani 1 1 d . . . . . C22D C -0.0111(3) 0.2250(2) 0.6657(2) 0.0516(11) Uani 1 1 d . . . . . C23D C -0.0004(3) 0.1250(2) 0.6436(2) 0.0565(12) Uani 1 1 d . . . . . C24D C -0.1227(3) 0.2126(2) 0.6148(2) 0.0549(12) Uani 1 1 d . . . . . O1D O 0.0354(2) 0.07238(16) 0.64390(16) 0.0652(9) Uani 1 1 d . . . . . O2D O -0.18692(19) 0.23187(18) 0.59040(16) 0.0685(10) Uani 1 1 d . . . . . N1D N -0.0757(2) 0.15232(19) 0.61705(16) 0.0540(9) Uani 1 1 d . . . . . C25D C -0.1062(3) 0.1150(2) 0.5917(2) 0.0527(11) Uani 1 1 d . . . . . C26D C -0.0799(3) 0.1191(3) 0.5363(2) 0.0626(13) Uani 1 1 d . . . . . C27D C -0.1120(3) 0.0834(3) 0.5131(2) 0.0641(14) Uani 1 1 d . . . . . H27D H -0.0964 0.0851 0.4759 0.077 Uiso 1 1 calc R U . . . C28D C -0.1654(3) 0.0457(3) 0.5418(2) 0.0652(14) Uani 1 1 d . . . . . H28D H -0.1883 0.0234 0.5240 0.078 Uiso 1 1 calc R U . . . C29D C -0.1862(3) 0.0403(3) 0.5973(2) 0.0618(13) Uani 1 1 d . . . . . H29D H -0.2205 0.0118 0.6180 0.074 Uiso 1 1 calc R U . . . C30D C -0.1576(3) 0.0759(3) 0.6228(2) 0.0545(12) Uani 1 1 d . . . . . C31D C -0.0184(3) 0.1585(3) 0.5055(2) 0.0700(15) Uani 1 1 d . . . . . H31D H 0.0028 0.1739 0.5325 0.084 Uiso 1 1 calc R U . . . C32D C -0.0564(3) 0.2169(3) 0.4566(3) 0.0787(17) Uani 1 1 d . . . . . H32J H -0.0148 0.2416 0.4379 0.118 Uiso 1 1 calc R U . . . H32K H -0.1008 0.2438 0.4708 0.118 Uiso 1 1 calc R U . . . H32L H -0.0780 0.2029 0.4298 0.118 Uiso 1 1 calc R U . . . C33D C 0.0542(4) 0.1182(4) 0.4836(3) 0.110(3) Uani 1 1 d . . . . . H33J H 0.0805 0.0821 0.5152 0.165 Uiso 1 1 calc R U . . . H33K H 0.0937 0.1447 0.4643 0.165 Uiso 1 1 calc R U . . . H33L H 0.0347 0.1022 0.4574 0.165 Uiso 1 1 calc R U . . . C34D C -0.1812(3) 0.0688(3) 0.6838(2) 0.0602(13) Uani 1 1 d . . . . . H34D H -0.1576 0.1000 0.6933 0.072 Uiso 1 1 calc R U . . . C35D C -0.2711(3) 0.0838(3) 0.6938(2) 0.0722(15) Uani 1 1 d . . . . . H35J H -0.2937 0.1275 0.6697 0.108 Uiso 1 1 calc R U . . . H35K H -0.2824 0.0800 0.7331 0.108 Uiso 1 1 calc R U . . . H35L H -0.2963 0.0539 0.6850 0.108 Uiso 1 1 calc R U . . . C36D C -0.1423(4) 0.0016(3) 0.7227(2) 0.0863(19) Uani 1 1 d . . . . . H36J H -0.1572 -0.0024 0.7617 0.129 Uiso 1 1 calc R U . . . H36K H -0.0828 -0.0052 0.7179 0.129 Uiso 1 1 calc R U . . . H36L H -0.1619 -0.0305 0.7132 0.129 Uiso 1 1 calc R U . . . C1E C 0.5136(3) 0.3260(2) 0.6835(3) 0.094(2) Uani 1 1 d DG . . . . C2E C 0.5661(4) 0.3006(3) 0.64772(19) 0.102(2) Uani 1 1 d G . . . . H2E H 0.5488 0.3069 0.6114 0.122 Uiso 1 1 calc R U . . . C3E C 0.6438(4) 0.2660(3) 0.6651(3) 0.131(4) Uani 1 1 d G . . . . H3E H 0.6797 0.2486 0.6406 0.157 Uiso 1 1 calc R U . . . C4E C 0.6691(3) 0.2568(3) 0.7182(4) 0.134(3) Uani 1 1 d G . . . . H4E H 0.7222 0.2332 0.7300 0.161 Uiso 1 1 calc R U . . . C5E C 0.6166(5) 0.2822(3) 0.7539(2) 0.152(4) Uani 1 1 d G . . . . H5E H 0.6339 0.2759 0.7902 0.182 Uiso 1 1 calc R U . . . C6E C 0.5389(4) 0.3168(3) 0.7365(2) 0.120(3) Uani 1 1 d G . . . . H6E H 0.5030 0.3342 0.7610 0.144 Uiso 1 1 calc R U . . . C7E C 0.4296(5) 0.3597(4) 0.6651(4) 0.153(4) Uani 1 1 d D . . . . H7E1 H 0.4311 0.3959 0.6303 0.230 Uiso 1 1 d R U . . . H7E2 H 0.4059 0.3756 0.6954 0.230 Uiso 1 1 d R U . . . H7E3 H 0.3961 0.3322 0.6600 0.230 Uiso 1 1 d R U . . . C1F C -0.2420(3) 0.5163(3) 0.6083(2) 0.124(3) Uani 1 1 d DG . . . . C2F C -0.2486(4) 0.5257(3) 0.6596(3) 0.152(4) Uani 1 1 d G . . . . H2F H -0.2281 0.5593 0.6635 0.183 Uiso 1 1 calc R U . . . C3F C -0.2853(4) 0.4859(4) 0.7053(2) 0.182(6) Uani 1 1 d G . . . . H3F H -0.2898 0.4923 0.7403 0.219 Uiso 1 1 calc R U . . . C4F C -0.3153(3) 0.4367(3) 0.6996(3) 0.126(3) Uani 1 1 d G . . . . H4F H -0.3404 0.4095 0.7308 0.151 Uiso 1 1 calc R U . . . C5F C -0.3086(3) 0.4273(3) 0.6483(3) 0.114(3) Uani 1 1 d G . . . . H5F H -0.3291 0.3937 0.6444 0.137 Uiso 1 1 calc R U . . . C6F C -0.2720(3) 0.4671(3) 0.6026(2) 0.116(3) Uani 1 1 d G . . . . H6F H -0.2674 0.4607 0.5676 0.139 Uiso 1 1 calc R U . . . C7F C -0.2007(4) 0.5541(5) 0.5600(4) 0.155(5) Uani 1 1 d D . . . . H7F1 H -0.2185 0.5998 0.5544 0.232 Uiso 1 1 d R U . . . H7F2 H -0.2125 0.5462 0.5265 0.232 Uiso 1 1 d R U . . . H7F3 H -0.1418 0.5410 0.5665 0.232 Uiso 1 1 d R U . . . C1G C 0.0972(4) 0.3055(4) 0.9289(3) 0.146(4) Uani 1 1 d DG . . . . C2G C 0.0932(4) 0.2821(4) 0.8860(2) 0.177(6) Uani 1 1 d G . . . . H2G H 0.1219 0.2974 0.8516 0.212 Uiso 1 1 calc R U . . . C3G C 0.0473(5) 0.2363(5) 0.8935(3) 0.211(7) Uani 1 1 d G . . . . H3G H 0.0446 0.2203 0.8642 0.253 Uiso 1 1 calc R U . . . C4G C 0.0053(5) 0.2139(4) 0.9438(4) 0.224(8) Uani 1 1 d G . . . . H4G H -0.0260 0.1826 0.9490 0.269 Uiso 1 1 calc R U . . . C5G C 0.0093(4) 0.2373(4) 0.9867(3) 0.202(8) Uani 1 1 d G . . . . H5G H -0.0193 0.2220 1.0211 0.243 Uiso 1 1 calc R U . . . C6G C 0.0552(4) 0.2831(4) 0.9792(3) 0.145(4) Uani 1 1 d G . . . . H6G H 0.0580 0.2991 1.0085 0.175 Uiso 1 1 calc R U . . . C7G C 0.1363(13) 0.3591(8) 0.9249(9) 0.349(14) Uani 1 1 d D . . . . H7G1 H 0.1669 0.3704 0.8892 0.523 Uiso 1 1 d R U . . . H7G2 H 0.1738 0.3453 0.9560 0.523 Uiso 1 1 d R U . . . H7G3 H 0.0951 0.3965 0.9265 0.523 Uiso 1 1 d R U . . . C1H C 0.7501(9) 0.1371(7) 0.8651(7) 0.30(2) Uiso 0.5 1 d G . P A 1 C2H C 0.8031(10) 0.1014(6) 0.8370(7) 0.148(9) Uiso 0.5 1 d G . P A 1 H2H H 0.7959 0.0602 0.8404 0.178 Uiso 0.5 1 calc R U P A 1 C3H C 0.8665(9) 0.1260(6) 0.8039(6) 0.099(5) Uiso 0.5 1 d G . P A 1 H3H H 0.9027 0.1017 0.7847 0.118 Uiso 0.5 1 calc R U P A 1 C4H C 0.8771(7) 0.1863(6) 0.7990(5) 0.110(5) Uiso 0.5 1 d G . P A 1 H4H H 0.9204 0.2031 0.7764 0.132 Uiso 0.5 1 calc R U P A 1 C5H C 0.8241(7) 0.2219(5) 0.8271(5) 0.098(4) Uiso 0.5 1 d G . P A 1 H5H H 0.8313 0.2631 0.8238 0.117 Uiso 0.5 1 calc R U P A 1 C6H C 0.7606(8) 0.1973(7) 0.8602(6) 0.112(6) Uiso 0.5 1 d G . P A 1 H6H H 0.7245 0.2217 0.8794 0.135 Uiso 0.5 1 calc R U P A 1 C7H C 0.6932(10) 0.1128(8) 0.8792(7) 0.117(5) Uiso 0.5 1 d . . P A 1 H7H1 H 0.6454 0.1452 0.8617 0.176 Uiso 0.5 1 d R U P A 1 H7H2 H 0.6889 0.1023 0.9199 0.176 Uiso 0.5 1 d R U P A 1 H7H3 H 0.6957 0.0742 0.8701 0.176 Uiso 0.5 1 d R U P A 1 C1H1 C 0.8627(8) 0.2072(6) 0.8486(6) 0.131(6) Uiso 0.5 1 d G . P B 2 C2H1 C 0.7914(7) 0.1857(5) 0.8700(5) 0.130(7) Uiso 0.5 1 d G . P B 2 H2H1 H 0.7565 0.2038 0.8944 0.156 Uiso 0.5 1 calc R U P B 2 C3H1 C 0.7711(5) 0.1377(5) 0.8557(4) 0.076(3) Uiso 0.5 1 d G . P B 2 H3H1 H 0.7224 0.1230 0.8703 0.091 Uiso 0.5 1 calc R U P B 2 C4H1 C 0.8221(6) 0.1112(5) 0.8200(4) 0.069(3) Uiso 0.5 1 d G . P B 2 H4H1 H 0.8083 0.0785 0.8103 0.083 Uiso 0.5 1 calc R U P B 2 C5H1 C 0.8934(6) 0.1327(6) 0.7986(5) 0.106(6) Uiso 0.5 1 d G . P B 2 H5H1 H 0.9283 0.1146 0.7743 0.127 Uiso 0.5 1 calc R U P B 2 C6H1 C 0.9137(6) 0.1807(6) 0.8129(6) 0.136(7) Uiso 0.5 1 d G . P B 2 H6H1 H 0.9624 0.1954 0.7983 0.164 Uiso 0.5 1 calc R U P B 2 C7H1 C 0.8391(13) 0.2793(11) 0.8244(10) 0.168(8) Uiso 0.5 1 d . . P B 2 H7H4 H 0.7944 0.2885 0.7990 0.251 Uiso 0.5 1 d R U P B 2 H7H5 H 0.8860 0.2951 0.8029 0.251 Uiso 0.5 1 d R U P B 2 H7H6 H 0.8212 0.3006 0.8521 0.251 Uiso 0.5 1 d R U P B 2 C1I C 0.0797(4) -0.1200(4) 0.6472(4) 0.082(3) Uiso 0.5 1 d G . P C 3 C2I C 0.1488(6) -0.1679(3) 0.6511(4) 0.055(2) Uiso 0.5 1 d G . P C 3 H2I H 0.1449 -0.2115 0.6674 0.066 Uiso 0.5 1 calc R U P C 3 C3I C 0.2237(4) -0.1521(5) 0.6313(5) 0.085(4) Uiso 0.5 1 d G . P C 3 H3I H 0.2710 -0.1849 0.6340 0.102 Uiso 0.5 1 calc R U P C 3 C4I C 0.2295(5) -0.0884(6) 0.6074(5) 0.103(5) Uiso 0.5 1 d G . P C 3 H4I H 0.2807 -0.0776 0.5939 0.123 Uiso 0.5 1 calc R U P C 3 C5I C 0.1604(7) -0.0404(4) 0.6035(4) 0.068(4) Uiso 0.5 1 d G . P C 3 H5I H 0.1644 0.0032 0.5872 0.081 Uiso 0.5 1 calc R U P C 3 C6I C 0.0855(5) -0.0562(3) 0.6234(4) 0.068(3) Uiso 0.5 1 d G . P C 3 H6I H 0.0383 -0.0234 0.6207 0.082 Uiso 0.5 1 calc R U P C 3 C7I C 0.0023(9) -0.1319(8) 0.6657(7) 0.114(5) Uiso 0.5 1 d . . P C 3 H7I1 H -0.0002 -0.1724 0.6614 0.172 Uiso 0.5 1 d R U P C 3 H7I2 H -0.0398 -0.0977 0.6430 0.172 Uiso 0.5 1 d R U P C 3 H7I3 H -0.0070 -0.1357 0.7052 0.172 Uiso 0.5 1 d R U P C 3 C1I1 C 0.2461(5) -0.1264(7) 0.6206(6) 0.129(6) Uiso 0.5 1 d G . P D 4 C2I1 C 0.2141(8) -0.0611(6) 0.6014(6) 0.110(5) Uiso 0.5 1 d G . P D 4 H2I1 H 0.2485 -0.0320 0.5826 0.131 Uiso 0.5 1 calc R U P D 4 C3I1 C 0.1317(9) -0.0382(4) 0.6097(5) 0.073(4) Uiso 0.5 1 d G . P D 4 H3I1 H 0.1098 0.0064 0.5965 0.088 Uiso 0.5 1 calc R U P D 4 C4I1 C 0.0814(5) -0.0807(8) 0.6372(7) 0.190(11) Uiso 0.5 1 d G . P D 4 H4I1 H 0.0251 -0.0651 0.6428 0.228 Uiso 0.5 1 calc R U P D 4 C5I1 C 0.1134(8) -0.1461(7) 0.6564(6) 0.154(8) Uiso 0.5 1 d G . P D 4 H5I1 H 0.0790 -0.1751 0.6752 0.184 Uiso 0.5 1 calc R U P D 4 C6I1 C 0.1958(9) -0.1689(4) 0.6481(5) 0.072(3) Uiso 0.5 1 d G . P D 4 H6I1 H 0.2177 -0.2136 0.6613 0.086 Uiso 0.5 1 calc R U P D 4 C7I1 C 0.3337(13) -0.1561(12) 0.6152(11) 0.183(9) Uiso 0.5 1 d . . P D 4 H7I4 H 0.3456 -0.1523 0.5759 0.275 Uiso 0.5 1 d R U P D 4 H7I5 H 0.3484 -0.2011 0.6389 0.275 Uiso 0.5 1 d R U P D 4 H7I6 H 0.3655 -0.1313 0.6259 0.275 Uiso 0.5 1 d R U P D 4 C1J C 0.9366(6) 0.6085(3) 0.4393(3) 0.169(5) Uani 1 1 d DG . . . . C2J C 0.8618(5) 0.6503(5) 0.4250(2) 0.137(4) Uani 1 1 d G . . . . H2J H 0.8227 0.6405 0.4068 0.165 Uiso 1 1 calc R U . . . C3J C 0.8443(3) 0.7065(4) 0.4372(2) 0.128(4) Uani 1 1 d G . . . . H3J H 0.7932 0.7351 0.4274 0.154 Uiso 1 1 calc R U . . . C4J C 0.9016(4) 0.7209(3) 0.4639(3) 0.124(3) Uani 1 1 d G . . . . H4J H 0.8897 0.7593 0.4723 0.148 Uiso 1 1 calc R U . . . C5J C 0.9764(3) 0.6790(4) 0.4782(2) 0.125(3) Uani 1 1 d G . . . . H5J H 1.0156 0.6888 0.4964 0.150 Uiso 1 1 calc R U . . . C6J C 0.9939(4) 0.6228(4) 0.4659(3) 0.140(4) Uani 1 1 d G . . . . H6J H 1.0450 0.5942 0.4757 0.168 Uiso 1 1 calc R U . . . C7J C 0.9466(14) 0.5519(6) 0.4253(6) 0.352(16) Uani 1 1 d D . . . . H7J1 H 0.9446 0.5171 0.4611 0.528 Uiso 1 1 d R U . . . H7J2 H 1.0013 0.5457 0.4083 0.528 Uiso 1 1 d R U . . . H7J3 H 0.9064 0.5519 0.4001 0.528 Uiso 1 1 d R U . . . C1K C 0.2451(10) 0.5375(9) 0.5626(7) 0.176(10) Uiso 0.5 1 d DG . P E 5 C2K C 0.2295(8) 0.6004(8) 0.5262(8) 0.144(8) Uiso 0.5 1 d G . P E 5 H2K H 0.1778 0.6274 0.5274 0.173 Uiso 0.5 1 calc R U P E 5 C3K C 0.2894(11) 0.6238(6) 0.4882(7) 0.132(8) Uiso 0.5 1 d G . P E 5 H3K H 0.2787 0.6667 0.4634 0.158 Uiso 0.5 1 calc R U P E 5 C4K C 0.3649(10) 0.5842(9) 0.4865(7) 0.150(10) Uiso 0.5 1 d G . P E 5 H4K H 0.4059 0.6002 0.4606 0.180 Uiso 0.5 1 calc R U P E 5 C5K C 0.3806(8) 0.5213(8) 0.5229(8) 0.168(10) Uiso 0.5 1 d G . P E 5 H5K H 0.4322 0.4943 0.5217 0.202 Uiso 0.5 1 calc R U P E 5 C6K C 0.3206(11) 0.4979(6) 0.5609(7) 0.143(8) Uiso 0.5 1 d G . P E 5 H6K H 0.3313 0.4550 0.5857 0.172 Uiso 0.5 1 calc R U P E 5 C7K C 0.1664(11) 0.5440(11) 0.5976(9) 0.168(8) Uiso 0.5 1 d D . P E 5 H7K1 H 0.1279 0.5850 0.5910 0.251 Uiso 0.5 1 d R U P E 5 H7K2 H 0.1843 0.5271 0.6365 0.251 Uiso 0.5 1 d R U P E 5 H7K3 H 0.1397 0.5137 0.5905 0.251 Uiso 0.5 1 d R U P E 5 C1K1 C 0.2948(5) 0.5115(3) 0.5691(3) 0.061(3) Uiso 0.5 1 d G . P F 6 C2K1 C 0.2307(3) 0.5644(4) 0.5563(3) 0.054(2) Uiso 0.5 1 d G . P F 6 H2K1 H 0.1822 0.5633 0.5787 0.064 Uiso 0.5 1 calc R U P F 6 C3K1 C 0.2374(4) 0.6188(3) 0.5106(3) 0.052(2) Uiso 0.5 1 d G . P F 6 H3K1 H 0.1936 0.6549 0.5019 0.063 Uiso 0.5 1 calc R U P F 6 C4K1 C 0.3084(4) 0.6203(3) 0.4778(3) 0.058(3) Uiso 0.5 1 d G . P F 6 H4K1 H 0.3130 0.6575 0.4466 0.069 Uiso 0.5 1 calc R U P F 6 C5K1 C 0.3726(4) 0.5675(4) 0.4906(3) 0.066(3) Uiso 0.5 1 d G . P F 6 H5K1 H 0.4211 0.5686 0.4682 0.079 Uiso 0.5 1 calc R U P F 6 C6K1 C 0.3658(4) 0.5131(3) 0.5362(4) 0.059(3) Uiso 0.5 1 d G . P F 6 H6K1 H 0.4097 0.4770 0.5450 0.071 Uiso 0.5 1 calc R U P F 6 C7K1 C 0.2913(15) 0.4452(12) 0.6161(12) 0.195(11) Uiso 0.5 1 d . . P F 6 H7K4 H 0.3340 0.4143 0.6053 0.292 Uiso 0.5 1 d R U P F 6 H7K5 H 0.2388 0.4325 0.6194 0.292 Uiso 0.5 1 d R U P F 6 H7K6 H 0.3044 0.4463 0.6523 0.292 Uiso 0.5 1 d R U P F 6 C1L C 0.4964(8) 0.4052(5) 0.9952(5) 0.133(6) Uiso 0.5 1 d G . P G 7 C2L C 0.4411(6) 0.3653(6) 1.0062(4) 0.071(3) Uiso 0.5 1 d DG . P G 7 H2L H 0.3939 0.3780 0.9841 0.085 Uiso 0.5 1 calc R U P G 7 C3L C 0.4548(7) 0.3069(5) 1.0497(5) 0.083(5) Uiso 0.5 1 d G . P G 7 H3L H 0.4170 0.2796 1.0572 0.100 Uiso 0.5 1 calc R U P G 7 C4L C 0.5239(9) 0.2882(6) 1.0821(6) 0.244(19) Uiso 0.5 1 d G . P G 7 H4L H 0.5332 0.2483 1.1117 0.292 Uiso 0.5 1 calc R U P G 7 C5L C 0.5792(7) 0.3281(7) 1.0710(6) 0.146(10) Uiso 0.5 1 d G . P G 7 H5L H 0.6263 0.3154 1.0932 0.176 Uiso 0.5 1 calc R U P G 7 C6L C 0.5654(7) 0.3866(6) 1.0276(6) 0.091(4) Uiso 0.5 1 d G . P G 7 H6L H 0.6032 0.4138 1.0201 0.110 Uiso 0.5 1 calc R U P G 7 C7L C 0.4708(13) 0.4621(9) 0.9505(10) 0.166(8) Uiso 0.5 1 d D . P G 7 H7L1 H 0.4403 0.4604 0.9204 0.249 Uiso 0.5 1 d R U P G 7 H7L2 H 0.5189 0.4802 0.9344 0.249 Uiso 0.5 1 d R U P G 7 H7L3 H 0.4359 0.4889 0.9698 0.249 Uiso 0.5 1 d R U P G 7 C1L1 C 0.5367(8) 0.3925(5) 1.0130(5) 0.128(6) Uiso 0.5 1 d G . P H 8 C2L1 C 0.4650(8) 0.3956(5) 0.9886(4) 0.089(4) Uiso 0.5 1 d G . P H 8 H2L1 H 0.4447 0.4316 0.9569 0.107 Uiso 0.5 1 calc R U P H 8 C3L1 C 0.4229(6) 0.3462(6) 1.0105(5) 0.094(5) Uiso 0.5 1 d G . P H 8 H3L1 H 0.3739 0.3484 0.9938 0.112 Uiso 0.5 1 calc R U P H 8 C4L1 C 0.4526(6) 0.2937(5) 1.0568(5) 0.132(10) Uiso 0.5 1 d G . P H 8 H4L1 H 0.4238 0.2599 1.0718 0.159 Uiso 0.5 1 calc R U P H 8 C5L1 C 0.5244(6) 0.2905(4) 1.0813(4) 0.064(3) Uiso 0.5 1 d G . P H 8 H5L1 H 0.5446 0.2546 1.1129 0.077 Uiso 0.5 1 calc R U P H 8 C6L1 C 0.5664(6) 0.3399(5) 1.0593(5) 0.082(4) Uiso 0.5 1 d G . P H 8 H6L1 H 0.6155 0.3378 1.0760 0.098 Uiso 0.5 1 calc R U P H 8 C7L1 C 0.5867(12) 0.4358(11) 0.9889(10) 0.150(7) Uiso 0.5 1 d . . P H 8 H7L4 H 0.6243 0.4237 0.9609 0.225 Uiso 0.5 1 d R U P H 8 H7L5 H 0.6179 0.4366 1.0190 0.225 Uiso 0.5 1 d R U P H 8 H7L6 H 0.5529 0.4783 0.9712 0.225 Uiso 0.5 1 d R U P H 8 C1M C -0.2773(8) 0.5654(6) 0.8692(7) 0.152(3) Uiso 0.5 1 d DG . P I 9 C2M C -0.2402(9) 0.5638(6) 0.8184(5) 0.152(3) Uiso 0.5 1 d DG . P I 9 H2M H -0.2499 0.6007 0.7858 0.182 Uiso 0.5 1 calc R U P I 9 C3M C -0.1890(8) 0.5080(8) 0.8155(5) 0.152(3) Uiso 0.5 1 d G . P I 9 H3M H -0.1636 0.5068 0.7808 0.182 Uiso 0.5 1 calc R U P I 9 C4M C -0.1748(8) 0.4539(6) 0.8633(7) 0.152(3) Uiso 0.5 1 d G . P I 9 H4M H -0.1398 0.4157 0.8613 0.182 Uiso 0.5 1 calc R U P I 9 C5M C -0.2119(10) 0.4555(6) 0.9140(6) 0.152(3) Uiso 0.5 1 d G . P I 9 H5M H -0.2022 0.4185 0.9467 0.182 Uiso 0.5 1 calc R U P I 9 C6M C -0.2631(9) 0.5113(8) 0.9170(5) 0.152(3) Uiso 0.5 1 d DG . P I 9 H6M H -0.2884 0.5125 0.9517 0.182 Uiso 0.5 1 calc R U P I 9 C7M C -0.353(2) 0.6123(18) 0.8648(16) 0.45(4) Uiso 0.5 1 d D . P I 9 H7M1 H -0.3889 0.5897 0.8934 0.675 Uiso 0.5 1 d R U P I 9 H7M2 H -0.3719 0.6195 0.8275 0.675 Uiso 0.5 1 d R U P I 9 H7M3 H -0.3533 0.6535 0.8687 0.675 Uiso 0.5 1 d R U P I 9 C1M1 C -0.2652(6) 0.5122(5) 0.8799(5) 0.108(5) Uiso 0.5 1 d G . P J 10 C2M1 C -0.2611(6) 0.5146(5) 0.8245(4) 0.115(5) Uiso 0.5 1 d G . P J 10 H2M1 H -0.2986 0.5461 0.7981 0.138 Uiso 0.5 1 calc R U P J 10 C3M1 C -0.2022(7) 0.4710(6) 0.8076(4) 0.133(6) Uiso 0.5 1 d G . P J 10 H3M1 H -0.1994 0.4727 0.7698 0.160 Uiso 0.5 1 calc R U P J 10 C4M1 C -0.1473(6) 0.4251(5) 0.8461(5) 0.111(5) Uiso 0.5 1 d G . P J 10 H4M1 H -0.1071 0.3953 0.8346 0.133 Uiso 0.5 1 calc R U P J 10 C5M1 C -0.1514(6) 0.4227(4) 0.9015(4) 0.105(5) Uiso 0.5 1 d G . P J 10 H5M1 H -0.1139 0.3912 0.9279 0.125 Uiso 0.5 1 calc R U P J 10 C6M1 C -0.2103(6) 0.4662(5) 0.9184(4) 0.091(4) Uiso 0.5 1 d G . P J 10 H6M1 H -0.2131 0.4646 0.9562 0.109 Uiso 0.5 1 calc R U P J 10 C7M1 C -0.3236(12) 0.5467(10) 0.9090(9) 0.135(6) Uiso 0.5 1 d . . P J 10 H7M4 H -0.3487 0.5880 0.8819 0.203 Uiso 0.5 1 d R U P J 10 H7M5 H -0.2958 0.5539 0.9375 0.203 Uiso 0.5 1 d R U P J 10 H7M6 H -0.3659 0.5225 0.9270 0.203 Uiso 0.5 1 d R U P J 10 C1N C 0.1864(6) 0.5187(4) 0.9338(5) 0.096(4) Uiso 0.5 1 d DG . P K 11 C2N C 0.2261(5) 0.5697(5) 0.9138(5) 0.087(4) Uiso 0.5 1 d G . P K 11 H2N H 0.2756 0.5661 0.8928 0.104 Uiso 0.5 1 calc R U P K 11 C3N C 0.1932(5) 0.6260(4) 0.9246(4) 0.072(3) Uiso 0.5 1 d G . P K 11 H3N H 0.2203 0.6608 0.9109 0.087 Uiso 0.5 1 calc R U P K 11 C4N C 0.1207(5) 0.6312(3) 0.9554(4) 0.071(3) Uiso 0.5 1 d G . P K 11 H4N H 0.0983 0.6696 0.9627 0.085 Uiso 0.5 1 calc R U P K 11 C5N C 0.0811(4) 0.5802(4) 0.9754(4) 0.073(3) Uiso 0.5 1 d G . P K 11 H5N H 0.0316 0.5838 0.9964 0.088 Uiso 0.5 1 calc R U P K 11 C6N C 0.1140(6) 0.5240(4) 0.9646(5) 0.077(4) Uiso 0.5 1 d G . P K 11 H6N H 0.0869 0.4892 0.9783 0.092 Uiso 0.5 1 calc R U P K 11 C7N C 0.2198(13) 0.4555(8) 0.9249(10) 0.164(8) Uiso 0.5 1 d D . P K 11 H7N1 H 0.2443 0.4645 0.8872 0.246 Uiso 0.5 1 d R U P K 11 H7N2 H 0.1751 0.4335 0.9280 0.246 Uiso 0.5 1 d R U P K 11 H7N3 H 0.2612 0.4284 0.9526 0.246 Uiso 0.5 1 d R U P K 11 C1N1 C 0.2308(10) 0.5343(9) 0.9099(9) 0.177(9) Uiso 0.5 1 d DG . P L 12 C2N1 C 0.2222(12) 0.5972(9) 0.9074(8) 0.145(8) Uiso 0.5 1 d G . P L 12 H2N1 H 0.2629 0.6206 0.8891 0.174 Uiso 0.5 1 calc R U P L 12 C3N1 C 0.1541(15) 0.6257(8) 0.9317(10) 0.202(11) Uiso 0.5 1 d G . P L 12 H3N1 H 0.1483 0.6687 0.9300 0.242 Uiso 0.5 1 calc R U P L 12 C4N1 C 0.0946(12) 0.5915(12) 0.9586(10) 0.30(2) Uiso 0.5 1 d G . P L 12 H4N1 H 0.0481 0.6110 0.9752 0.361 Uiso 0.5 1 calc R U P L 12 C5N1 C 0.1031(12) 0.5287(12) 0.9611(10) 0.221(18) Uiso 0.5 1 d G . P L 12 H5N1 H 0.0625 0.5053 0.9794 0.265 Uiso 0.5 1 calc R U P L 12 C6N1 C 0.1712(13) 0.5001(8) 0.9368(10) 0.189(12) Uiso 0.5 1 d G . P L 12 H6N1 H 0.1771 0.4572 0.9385 0.227 Uiso 0.5 1 calc R U P L 12 C7N1 C 0.3004(12) 0.5636(11) 0.8819(10) 0.171(9) Uiso 0.5 1 d D . P L 12 H7N4 H 0.2873 0.5960 0.8449 0.256 Uiso 0.5 1 d R U P L 12 H7N5 H 0.3238 0.5221 0.8777 0.256 Uiso 0.5 1 d R U P L 12 H7N6 H 0.3400 0.5756 0.8997 0.256 Uiso 0.5 1 d R U P L 12 C1O C -0.3511(17) 0.8896(10) 0.5795(9) 0.219(4) Uiso 0.5 1 d DG . P M 13 C2O C -0.4223(12) 0.8880(10) 0.5572(10) 0.219(4) Uiso 0.5 1 d G . P M 13 H2O H -0.4678 0.9227 0.5519 0.263 Uiso 0.5 1 calc R U P M 13 C3O C -0.4269(12) 0.8357(13) 0.5429(11) 0.219(4) Uiso 0.5 1 d G . P M 13 H3O H -0.4756 0.8346 0.5277 0.263 Uiso 0.5 1 calc R U P M 13 C4O C -0.3603(16) 0.7850(10) 0.5507(11) 0.219(4) Uiso 0.5 1 d G . P M 13 H4O H -0.3635 0.7492 0.5409 0.263 Uiso 0.5 1 calc R U P M 13 C5O C -0.2891(12) 0.7866(10) 0.5729(9) 0.219(4) Uiso 0.5 1 d G . P M 13 H5O H -0.2436 0.7519 0.5783 0.263 Uiso 0.5 1 calc R U P M 13 C6O C -0.2845(12) 0.8389(13) 0.5873(8) 0.219(4) Uiso 0.5 1 d G . P M 13 H6O H -0.2358 0.8400 0.6025 0.263 Uiso 0.5 1 calc R U P M 13 C7O C -0.3580(18) 0.9463(12) 0.5976(14) 0.219(4) Uiso 0.5 1 d D . P M 13 H7O1 H -0.3766 0.9859 0.5665 0.329 Uiso 0.5 1 d R U P M 13 H7O2 H -0.3051 0.9468 0.6101 0.329 Uiso 0.5 1 d R U P M 13 H7O3 H -0.3978 0.9429 0.6288 0.329 Uiso 0.5 1 d R U P M 13 C1O1 C -0.3880(17) 0.9344(9) 0.5396(9) 0.219(4) Uiso 0.5 1 d DG . P N 14 C2O1 C -0.4608(12) 0.9166(11) 0.5372(10) 0.219(4) Uiso 0.5 1 d G . P N 14 H2O1 H -0.5110 0.9464 0.5345 0.263 Uiso 0.5 1 calc R U P N 14 C3O1 C -0.4600(12) 0.8551(13) 0.5387(12) 0.219(4) Uiso 0.5 1 d G . P N 14 H3O1 H -0.5097 0.8430 0.5371 0.263 Uiso 0.5 1 calc R U P N 14 C4O1 C -0.3865(16) 0.8115(9) 0.5426(12) 0.219(4) Uiso 0.5 1 d G . P N 14 H4O1 H -0.3860 0.7695 0.5436 0.263 Uiso 0.5 1 calc R U P N 14 C5O1 C -0.3137(12) 0.8293(11) 0.5449(10) 0.219(4) Uiso 0.5 1 d G . P N 14 H5O1 H -0.2634 0.7995 0.5476 0.263 Uiso 0.5 1 calc R U P N 14 C6O1 C -0.3145(12) 0.8907(13) 0.5434(9) 0.219(4) Uiso 0.5 1 d G . P N 14 H6O1 H -0.2647 0.9029 0.5451 0.263 Uiso 0.5 1 calc R U P N 14 C7O1 C -0.3765(18) 0.9942(12) 0.5464(14) 0.219(4) Uiso 0.5 1 d D . P N 14 H7O4 H -0.3563 1.0330 0.5250 0.329 Uiso 0.5 1 d R U P N 14 H7O5 H -0.3340 0.9634 0.5714 0.329 Uiso 0.5 1 d R U P N 14 H7O6 H -0.4249 1.0049 0.5685 0.329 Uiso 0.5 1 d R U P N 14 C1P C -0.0350(14) 0.6532(13) 0.6518(12) 0.245(5) Uiso 0.5 1 d DG . P O 15 C2P C -0.0464(16) 0.6752(13) 0.6969(11) 0.245(5) Uiso 0.5 1 d DG . P O 15 H2P H -0.0029 0.6655 0.7216 0.294 Uiso 0.5 1 calc R U P O 15 C3P C -0.1214(19) 0.7114(12) 0.7057(11) 0.245(5) Uiso 0.5 1 d G . P O 15 H3P H -0.1292 0.7264 0.7365 0.294 Uiso 0.5 1 calc R U P O 15 C4P C -0.1850(14) 0.7255(10) 0.6695(13) 0.245(5) Uiso 0.5 1 d G . P O 15 H4P H -0.2363 0.7502 0.6756 0.294 Uiso 0.5 1 calc R U P O 15 C5P C -0.1736(15) 0.7035(11) 0.6245(11) 0.245(5) Uiso 0.5 1 d G . P O 15 H5P H -0.2171 0.7132 0.5998 0.294 Uiso 0.5 1 calc R U P O 15 C6P C -0.0986(18) 0.6673(12) 0.6157(10) 0.245(5) Uiso 0.5 1 d G . P O 15 H6P H -0.0908 0.6523 0.5849 0.294 Uiso 0.5 1 calc R U P O 15 C7P C 0.0556(14) 0.6218(17) 0.6455(15) 0.245(5) Uiso 0.5 1 d D . P O 15 H7P1 H 0.0742 0.6309 0.6765 0.367 Uiso 0.5 1 d R U P O 15 H7P2 H 0.0885 0.6379 0.6118 0.367 Uiso 0.5 1 d R U P O 15 H7P3 H 0.0613 0.5756 0.6556 0.367 Uiso 0.5 1 d R U P O 15 C1P1 C -0.0435(15) 0.6378(14) 0.6479(14) 0.245(5) Uiso 0.5 1 d DG . P P 16 C2P1 C -0.0499(16) 0.6537(14) 0.6962(13) 0.245(5) Uiso 0.5 1 d G . P P 16 H2P1 H -0.0021 0.6496 0.7152 0.294 Uiso 0.5 1 calc R U P P 16 C3P1 C -0.126(2) 0.6755(11) 0.7167(9) 0.245(5) Uiso 0.5 1 d G . P P 16 H3P1 H -0.1305 0.6863 0.7497 0.294 Uiso 0.5 1 calc R U P P 16 C4P1 C -0.1960(14) 0.6814(10) 0.6889(13) 0.245(5) Uiso 0.5 1 d G . P P 16 H4P1 H -0.2482 0.6963 0.7028 0.294 Uiso 0.5 1 calc R U P P 16 C5P1 C -0.1896(16) 0.6656(12) 0.6406(13) 0.245(5) Uiso 0.5 1 d G . P P 16 H5P1 H -0.2374 0.6696 0.6216 0.294 Uiso 0.5 1 calc R U P P 16 C6P1 C -0.113(2) 0.6438(12) 0.6201(10) 0.245(5) Uiso 0.5 1 d G . P P 16 H6P1 H -0.1090 0.6329 0.5871 0.294 Uiso 0.5 1 calc R U P P 16 C7P1 C 0.0323(16) 0.6058(17) 0.6216(15) 0.245(5) Uiso 0.5 1 d D . P P 16 H7P4 H 0.0736 0.6315 0.6050 0.367 Uiso 0.5 1 d R U P P 16 H7P5 H 0.0094 0.5966 0.5922 0.367 Uiso 0.5 1 d R U P P 16 H7P6 H 0.0576 0.5656 0.6499 0.367 Uiso 0.5 1 d R U P P 16 C1Q C -0.2047(12) 0.8332(12) 0.7302(11) 0.261(5) Uiso 0.5 1 d DG . P Q 17 C2Q C -0.2463(16) 0.7902(12) 0.7693(9) 0.261(5) Uiso 0.5 1 d DG . P Q 17 H2Q H -0.2201 0.7608 0.8025 0.313 Uiso 0.5 1 calc R U P Q 17 C3Q C -0.3261(16) 0.7904(13) 0.7597(12) 0.261(5) Uiso 0.5 1 d G . P Q 17 H3Q H -0.3545 0.7610 0.7863 0.313 Uiso 0.5 1 calc R U P Q 17 C4Q C -0.3644(12) 0.8335(15) 0.7110(14) 0.261(5) Uiso 0.5 1 d G . P Q 17 H4Q H -0.4189 0.8335 0.7044 0.313 Uiso 0.5 1 calc R U P Q 17 C5Q C -0.3228(15) 0.8764(13) 0.6720(10) 0.261(5) Uiso 0.5 1 d G . P Q 17 H5Q H -0.3489 0.9058 0.6387 0.313 Uiso 0.5 1 calc R U P Q 17 C6Q C -0.2429(15) 0.8763(10) 0.6816(10) 0.261(5) Uiso 0.5 1 d DG . P Q 17 H6Q H -0.2145 0.9056 0.6549 0.313 Uiso 0.5 1 calc R U P Q 17 C7Q C -0.1240(14) 0.7978(14) 0.7131(14) 0.261(5) Uiso 0.5 1 d D . P Q 17 H7Q1 H -0.0842 0.8052 0.7344 0.392 Uiso 0.5 1 d R U P Q 17 H7Q2 H -0.1149 0.8189 0.6730 0.392 Uiso 0.5 1 d R U P Q 17 H7Q3 H -0.1177 0.7518 0.7213 0.392 Uiso 0.5 1 d R U P Q 17 C1Q1 C -0.4110(12) 0.7658(11) 0.7531(11) 0.261(5) Uiso 0.5 1 d DG . P R 18 C2Q1 C -0.4022(15) 0.8181(11) 0.7059(10) 0.261(5) Uiso 0.5 1 d DG . P R 18 H2Q1 H -0.4425 0.8352 0.6778 0.313 Uiso 0.5 1 calc R U P R 18 C3Q1 C -0.3347(19) 0.8455(11) 0.6997(11) 0.261(5) Uiso 0.5 1 d G . P R 18 H3Q1 H -0.3287 0.8813 0.6675 0.313 Uiso 0.5 1 calc R U P R 18 C4Q1 C -0.2758(14) 0.8205(14) 0.7408(14) 0.261(5) Uiso 0.5 1 d G . P R 18 H4Q1 H -0.2297 0.8392 0.7366 0.313 Uiso 0.5 1 calc R U P R 18 C5Q1 C -0.2846(15) 0.7682(13) 0.7881(12) 0.261(5) Uiso 0.5 1 d G . P R 18 H5Q1 H -0.2444 0.7511 0.8162 0.313 Uiso 0.5 1 calc R U P R 18 C6Q1 C -0.3521(17) 0.7408(10) 0.7942(8) 0.261(5) Uiso 0.5 1 d DG . P R 18 H6Q1 H -0.3581 0.7051 0.8265 0.313 Uiso 0.5 1 calc R U P R 18 C7Q1 C -0.4156(19) 0.7131(13) 0.7290(14) 0.261(5) Uiso 0.5 1 d D . P R 18 H7Q4 H -0.4536 0.7297 0.6979 0.392 Uiso 0.5 1 d R U P R 18 H7Q5 H -0.4448 0.6958 0.7643 0.392 Uiso 0.5 1 d R U P R 18 H7Q6 H -0.3721 0.6792 0.7232 0.392 Uiso 0.5 1 d R U P R 18 C1R C 0.5179(8) 0.6453(7) 0.7179(5) 0.103(5) Uiso 0.5 1 d G . P S 19 C2R C 0.4353(8) 0.6549(7) 0.7318(6) 0.140(7) Uiso 0.5 1 d G . P S 19 H2R H 0.3962 0.6777 0.7033 0.168 Uiso 0.5 1 calc R U P S 19 C3R C 0.4097(8) 0.6310(9) 0.7874(7) 0.226(15) Uiso 0.5 1 d G . P S 19 H3R H 0.3532 0.6376 0.7969 0.272 Uiso 0.5 1 calc R U P S 19 C4R C 0.4668(13) 0.5976(9) 0.8290(5) 0.170(9) Uiso 0.5 1 d G . P S 19 H4R H 0.4494 0.5813 0.8670 0.204 Uiso 0.5 1 calc R U P S 19 C5R C 0.5495(11) 0.5880(8) 0.8151(6) 0.215(12) Uiso 0.5 1 d G . P S 19 H5R H 0.5885 0.5652 0.8436 0.257 Uiso 0.5 1 calc R U P S 19 C6R C 0.5751(7) 0.6119(8) 0.7595(8) 0.228(13) Uiso 0.5 1 d G . P S 19 H6R H 0.6316 0.6053 0.7500 0.274 Uiso 0.5 1 calc R U P S 19 C7R C 0.5561(12) 0.6759(11) 0.6730(9) 0.152(7) Uiso 0.5 1 d . . P S 19 H7R1 H 0.5753 0.6474 0.6514 0.228 Uiso 0.5 1 d R U P S 19 H7R2 H 0.6030 0.6867 0.6847 0.228 Uiso 0.5 1 d R U P S 19 H7R3 H 0.5207 0.7151 0.6498 0.228 Uiso 0.5 1 d R U P S 19 C1S C 0.4736(11) 0.6416(8) 0.7681(9) 0.211(5) Uiso 0.5 1 d DG . P T 20 C2S C 0.4521(11) 0.6749(11) 0.7126(8) 0.211(5) Uiso 0.5 1 d DG . P T 20 H2S H 0.4219 0.6579 0.6940 0.253 Uiso 0.5 1 calc R U P T 20 C3S C 0.4750(12) 0.7329(11) 0.6842(7) 0.211(5) Uiso 0.5 1 d G . P T 20 H3S H 0.4603 0.7556 0.6462 0.253 Uiso 0.5 1 calc R U P T 20 C4S C 0.5192(12) 0.7577(8) 0.7114(10) 0.211(5) Uiso 0.5 1 d G . P T 20 H4S H 0.5348 0.7973 0.6920 0.253 Uiso 0.5 1 calc R U P T 20 C5S C 0.5407(10) 0.7244(10) 0.7670(10) 0.211(5) Uiso 0.5 1 d G . P T 20 H5S H 0.5709 0.7414 0.7856 0.253 Uiso 0.5 1 calc R U P T 20 C6S C 0.5178(11) 0.6664(10) 0.7953(7) 0.211(5) Uiso 0.5 1 d DG . P T 20 H6S H 0.5325 0.6437 0.8333 0.253 Uiso 0.5 1 calc R U P T 20 C7S C 0.4140(16) 0.6052(15) 0.8048(11) 0.211(5) Uiso 0.5 1 d D . P T 20 H7S1 H 0.3981 0.6245 0.8340 0.316 Uiso 0.5 1 d R U P T 20 H7S2 H 0.4470 0.5621 0.8212 0.316 Uiso 0.5 1 d R U P T 20 H7S3 H 0.3650 0.6027 0.7886 0.316 Uiso 0.5 1 d R U P T 20 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 C1A 0.042(2) 0.052(3) 0.052(3) -0.015(2) -0.0003(19) -0.005(2) C2A 0.045(2) 0.046(3) 0.049(2) -0.009(2) -0.0009(19) -0.005(2) C3A 0.048(3) 0.056(3) 0.064(3) -0.013(2) 0.004(2) -0.001(2) C4A 0.046(2) 0.054(3) 0.047(2) -0.015(2) 0.0003(19) -0.004(2) C5A 0.055(3) 0.055(3) 0.076(3) -0.016(3) 0.014(3) -0.013(2) C6A 0.050(3) 0.057(3) 0.079(4) -0.020(3) 0.013(2) -0.013(2) C7A 0.049(3) 0.060(3) 0.062(3) -0.015(2) 0.010(2) -0.008(2) C8A 0.045(2) 0.059(3) 0.053(3) -0.020(2) 0.005(2) -0.003(2) C9A 0.054(3) 0.052(3) 0.055(3) -0.014(2) 0.003(2) -0.006(2) C10A 0.046(2) 0.060(3) 0.050(3) -0.013(2) 0.002(2) -0.008(2) C11A 0.047(2) 0.047(3) 0.055(3) -0.016(2) 0.003(2) -0.007(2) C12A 0.045(2) 0.053(3) 0.059(3) -0.015(2) 0.004(2) -0.004(2) C13A 0.056(3) 0.053(3) 0.062(3) -0.014(2) 0.016(2) -0.009(2) C14A 0.064(3) 0.063(3) 0.086(4) -0.025(3) 0.032(3) -0.016(3) C15A 0.057(3) 0.063(4) 0.084(4) -0.012(3) 0.026(3) -0.010(3) C16A 0.056(3) 0.059(3) 0.064(3) -0.018(3) 0.015(2) -0.007(2) C17A 0.050(3) 0.060(3) 0.054(3) -0.024(2) 0.008(2) -0.007(2) C18A 0.064(3) 0.052(3) 0.062(3) -0.023(2) 0.011(2) -0.010(2) C19A 0.055(3) 0.056(3) 0.053(3) -0.013(2) 0.004(2) -0.006(2) C20A 0.052(3) 0.052(3) 0.055(3) -0.018(2) 0.007(2) -0.008(2) C21A 0.048(2) 0.059(3) 0.059(3) -0.017(2) 0.009(2) -0.007(2) C22A 0.056(3) 0.054(3) 0.057(3) -0.016(2) 0.008(2) -0.002(2) C23A 0.061(3) 0.064(3) 0.058(3) -0.018(3) 0.013(2) -0.007(3) C24A 0.060(3) 0.054(3) 0.057(3) -0.019(2) 0.001(2) -0.003(2) O1A 0.057(2) 0.070(2) 0.078(3) -0.019(2) 0.0226(19) -0.0084(18) O2A 0.070(2) 0.061(2) 0.076(2) -0.027(2) 0.0175(19) -0.0121(18) N1A 0.049(2) 0.058(3) 0.060(2) -0.021(2) 0.0110(18) -0.0037(18) C25A 0.062(3) 0.061(3) 0.064(3) -0.026(3) 0.014(3) -0.013(2) C26A 0.065(3) 0.060(3) 0.070(3) -0.018(3) 0.005(3) -0.009(3) C27A 0.064(3) 0.067(4) 0.079(4) -0.022(3) 0.015(3) -0.008(3) C28A 0.074(4) 0.072(4) 0.105(5) -0.042(4) 0.020(4) -0.009(3) C29A 0.083(4) 0.080(4) 0.092(5) -0.049(4) 0.021(4) -0.013(3) C30A 0.064(3) 0.091(4) 0.076(4) -0.048(3) 0.021(3) -0.022(3) C31A 0.072(3) 0.072(4) 0.065(3) -0.024(3) 0.004(3) -0.002(3) C32A 0.085(5) 0.243(12) 0.189(10) -0.165(10) 0.027(6) -0.058(6) C33A 0.46(2) 0.127(9) 0.068(5) -0.020(6) 0.078(10) -0.074(12) C34A 0.073(4) 0.135(6) 0.089(5) -0.069(5) 0.009(3) -0.018(4) C35A 0.110(6) 0.182(9) 0.105(6) -0.066(6) 0.016(5) -0.068(6) C36A 0.093(5) 0.174(8) 0.079(5) -0.042(5) 0.010(4) -0.038(5) C1B 0.044(2) 0.042(2) 0.051(2) -0.008(2) -0.0018(19) 0.0004(19) C2B 0.045(2) 0.044(3) 0.049(2) -0.010(2) 0.0008(19) -0.0039(19) C3B 0.045(2) 0.046(3) 0.050(2) -0.011(2) -0.0015(19) -0.0026(19) C4B 0.043(2) 0.052(3) 0.046(2) -0.009(2) -0.0004(19) -0.004(2) C5B 0.043(2) 0.055(3) 0.057(3) -0.013(2) 0.000(2) -0.003(2) C6B 0.048(2) 0.050(3) 0.053(3) -0.011(2) -0.002(2) -0.001(2) C7B 0.047(2) 0.047(3) 0.047(2) -0.014(2) 0.0005(19) -0.0023(19) C8B 0.046(2) 0.052(3) 0.046(2) -0.008(2) 0.0001(19) -0.004(2) C9B 0.041(2) 0.059(3) 0.045(2) -0.007(2) -0.0071(18) 0.005(2) C10B 0.042(2) 0.053(3) 0.049(2) -0.006(2) -0.0034(19) -0.002(2) C11B 0.047(2) 0.048(3) 0.048(2) -0.009(2) 0.0012(19) -0.004(2) C12B 0.044(2) 0.048(3) 0.056(3) -0.013(2) 0.000(2) -0.001(2) C13B 0.044(2) 0.047(3) 0.045(2) -0.011(2) -0.0036(19) -0.003(2) C14B 0.044(2) 0.052(3) 0.049(3) -0.008(2) -0.0048(19) 0.004(2) C15B 0.048(2) 0.053(3) 0.046(2) -0.008(2) -0.006(2) 0.003(2) C16B 0.055(3) 0.054(3) 0.041(2) -0.008(2) -0.004(2) -0.005(2) C17B 0.051(2) 0.050(3) 0.044(2) -0.004(2) -0.002(2) -0.002(2) C18B 0.052(3) 0.059(3) 0.058(3) -0.013(2) 0.008(2) 0.004(2) C19B 0.054(3) 0.048(3) 0.053(3) -0.005(2) 0.006(2) -0.001(2) C20B 0.038(2) 0.051(3) 0.048(2) -0.011(2) 0.0019(18) -0.0006(19) C21B 0.051(2) 0.046(3) 0.046(2) -0.006(2) -0.005(2) -0.005(2) C22B 0.042(2) 0.050(3) 0.047(2) -0.005(2) 0.0004(19) -0.005(2) C23B 0.054(3) 0.059(3) 0.052(3) -0.012(2) -0.003(2) -0.007(2) C24B 0.056(3) 0.057(3) 0.051(3) -0.012(2) 0.004(2) -0.004(2) O1B 0.063(2) 0.048(2) 0.059(2) 0.0006(16) 0.0001(16) 0.0031(16) O2B 0.0547(19) 0.071(2) 0.059(2) -0.0038(18) 0.0092(16) 0.0031(17) N1B 0.056(2) 0.055(2) 0.046(2) -0.0074(18) 0.0023(17) -0.0005(19) C25B 0.055(3) 0.055(3) 0.053(3) -0.006(2) 0.003(2) -0.001(2) C26B 0.066(3) 0.056(3) 0.070(3) -0.012(3) 0.005(3) 0.003(3) C27B 0.062(3) 0.057(3) 0.086(4) -0.002(3) 0.008(3) -0.005(3) C28B 0.054(3) 0.064(4) 0.079(4) 0.015(3) 0.004(3) 0.004(3) C29B 0.051(3) 0.075(4) 0.063(3) 0.016(3) 0.009(3) 0.014(3) C30B 0.049(3) 0.060(3) 0.061(3) -0.004(3) 0.002(2) 0.008(2) C31B 0.078(4) 0.081(4) 0.085(4) -0.028(3) 0.008(3) -0.020(3) C32B 0.080(4) 0.149(8) 0.112(6) -0.057(6) 0.001(4) -0.033(5) C33B 0.132(6) 0.093(6) 0.133(7) -0.055(5) 0.027(6) -0.007(5) C34B 0.060(3) 0.066(3) 0.053(3) -0.010(2) -0.004(2) 0.005(3) C35B 0.077(4) 0.104(5) 0.051(3) -0.008(3) -0.003(3) 0.025(3) C36B 0.056(3) 0.088(4) 0.076(4) -0.026(3) -0.007(3) 0.006(3) C1C 0.042(2) 0.051(3) 0.048(2) -0.010(2) 0.0011(19) -0.002(2) C2C 0.045(2) 0.045(3) 0.049(2) -0.012(2) -0.0045(19) -0.0061(19) C3C 0.045(2) 0.048(3) 0.048(2) -0.013(2) -0.0039(19) -0.005(2) C4C 0.044(2) 0.049(3) 0.045(2) -0.011(2) -0.0026(18) -0.005(2) C5C 0.053(3) 0.053(3) 0.046(2) -0.005(2) -0.003(2) -0.011(2) C6C 0.052(2) 0.058(3) 0.051(3) -0.006(2) -0.005(2) -0.017(2) C7C 0.047(2) 0.053(3) 0.046(2) -0.012(2) -0.0018(19) -0.011(2) C8C 0.052(2) 0.050(3) 0.043(2) -0.013(2) 0.0009(19) -0.010(2) C9C 0.049(2) 0.048(3) 0.043(2) -0.013(2) -0.0020(18) -0.011(2) C10C 0.045(2) 0.054(3) 0.049(2) -0.013(2) -0.0006(19) -0.012(2) C11C 0.043(2) 0.053(3) 0.043(2) -0.010(2) -0.0017(18) -0.0102(19) C12C 0.043(2) 0.055(3) 0.041(2) -0.014(2) 0.0008(18) -0.008(2) C13C 0.043(2) 0.054(3) 0.049(2) -0.008(2) -0.0020(19) -0.008(2) C14C 0.051(3) 0.063(3) 0.059(3) -0.003(2) -0.012(2) -0.016(2) C15C 0.059(3) 0.072(4) 0.056(3) -0.001(3) -0.014(2) -0.019(3) C16C 0.057(3) 0.061(3) 0.051(3) -0.010(2) -0.005(2) -0.014(2) C17C 0.051(2) 0.050(3) 0.047(2) -0.009(2) -0.004(2) -0.007(2) C18C 0.060(3) 0.052(3) 0.046(2) -0.009(2) 0.002(2) -0.012(2) C19C 0.054(2) 0.049(3) 0.049(2) -0.013(2) -0.003(2) -0.013(2) C20C 0.051(2) 0.054(3) 0.040(2) -0.017(2) -0.0008(18) -0.007(2) C21C 0.048(2) 0.055(3) 0.044(2) -0.014(2) 0.0016(19) -0.012(2) C22C 0.049(2) 0.061(3) 0.040(2) -0.011(2) -0.0040(19) -0.008(2) C23C 0.053(3) 0.076(4) 0.063(3) -0.013(3) -0.012(2) -0.011(3) C24C 0.056(3) 0.062(3) 0.048(3) -0.014(2) -0.004(2) -0.010(2) O1C 0.065(2) 0.084(3) 0.074(2) -0.003(2) -0.0244(18) -0.025(2) O2C 0.081(2) 0.062(2) 0.058(2) 0.0039(18) -0.0219(17) -0.0167(19) N1C 0.061(2) 0.063(3) 0.049(2) -0.010(2) -0.0124(18) -0.013(2) C25C 0.057(3) 0.055(3) 0.053(3) -0.006(2) -0.013(2) -0.004(2) C26C 0.055(3) 0.071(4) 0.065(3) -0.022(3) -0.011(2) -0.007(3) C27C 0.060(3) 0.064(4) 0.073(4) -0.015(3) -0.018(3) 0.005(3) C28C 0.064(3) 0.063(3) 0.057(3) -0.010(3) -0.022(2) -0.012(3) C29C 0.057(3) 0.068(3) 0.052(3) -0.013(2) -0.009(2) -0.015(2) C30C 0.052(3) 0.057(3) 0.052(3) -0.013(2) -0.011(2) -0.009(2) C31C 0.062(3) 0.107(5) 0.084(4) -0.046(4) -0.014(3) 0.009(3) C32C 0.192(9) 0.113(7) 0.130(7) -0.077(6) -0.064(6) 0.019(6) C33C 0.089(5) 0.219(11) 0.122(7) -0.114(7) 0.012(5) -0.013(6) C34C 0.057(3) 0.070(4) 0.062(3) -0.019(3) -0.014(2) -0.001(3) C35C 0.072(4) 0.073(4) 0.121(6) -0.032(4) -0.017(4) -0.009(3) C36C 0.059(3) 0.090(5) 0.098(5) -0.028(4) -0.001(3) -0.013(3) C1D 0.046(2) 0.047(3) 0.045(2) -0.009(2) -0.0010(18) -0.0032(19) C2D 0.045(2) 0.048(3) 0.052(3) -0.010(2) -0.0002(19) -0.005(2) C3D 0.043(2) 0.057(3) 0.045(2) -0.012(2) -0.0025(19) -0.004(2) C4D 0.048(2) 0.045(3) 0.058(3) -0.013(2) -0.003(2) -0.004(2) C5D 0.040(2) 0.051(3) 0.056(3) -0.013(2) -0.0046(19) -0.001(2) C6D 0.046(2) 0.050(3) 0.052(3) -0.013(2) -0.008(2) 0.005(2) C7D 0.045(2) 0.048(3) 0.050(2) -0.008(2) -0.0052(19) -0.001(2) C8D 0.042(2) 0.051(3) 0.052(3) -0.012(2) -0.0072(19) 0.000(2) C9D 0.047(2) 0.059(3) 0.065(3) -0.019(3) -0.004(2) 0.001(2) C10D 0.043(2) 0.056(3) 0.067(3) -0.021(2) -0.005(2) 0.000(2) C11D 0.041(2) 0.050(3) 0.053(3) -0.010(2) -0.0045(19) 0.000(2) C12D 0.043(2) 0.047(3) 0.046(2) -0.010(2) -0.0059(18) 0.0021(19) C13D 0.042(2) 0.055(3) 0.049(2) -0.010(2) -0.0080(19) -0.001(2) C14D 0.046(2) 0.050(3) 0.070(3) -0.008(2) -0.017(2) 0.006(2) C15D 0.049(2) 0.046(3) 0.070(3) -0.019(2) -0.020(2) 0.009(2) C16D 0.050(2) 0.048(3) 0.055(3) -0.012(2) -0.010(2) 0.000(2) C17D 0.048(2) 0.054(3) 0.063(3) -0.016(2) -0.013(2) -0.001(2) C18D 0.046(2) 0.060(3) 0.077(3) -0.025(3) -0.015(2) 0.008(2) C19D 0.049(3) 0.060(3) 0.073(3) -0.024(3) -0.012(2) 0.006(2) C20D 0.040(2) 0.054(3) 0.055(3) -0.011(2) -0.008(2) 0.003(2) C21D 0.045(2) 0.057(3) 0.055(3) -0.018(2) -0.006(2) 0.000(2) C22D 0.041(2) 0.050(3) 0.054(3) -0.011(2) -0.0099(19) 0.003(2) C23D 0.048(2) 0.053(3) 0.060(3) -0.013(2) -0.012(2) 0.001(2) C24D 0.050(2) 0.050(3) 0.057(3) -0.013(2) -0.016(2) 0.003(2) O1D 0.0605(19) 0.049(2) 0.082(2) -0.0232(18) -0.0249(17) 0.0078(16) O2D 0.0537(18) 0.070(2) 0.082(2) -0.032(2) -0.0253(17) 0.0080(17) N1D 0.047(2) 0.054(2) 0.057(2) -0.0181(19) -0.0124(17) 0.0004(17) C25D 0.047(2) 0.054(3) 0.052(3) -0.017(2) -0.009(2) 0.002(2) C26D 0.060(3) 0.065(3) 0.055(3) -0.017(3) -0.009(2) 0.001(2) C27D 0.067(3) 0.070(4) 0.052(3) -0.024(3) -0.008(2) 0.000(3) C28D 0.069(3) 0.070(4) 0.059(3) -0.029(3) -0.012(3) -0.005(3) C29D 0.055(3) 0.062(3) 0.066(3) -0.022(3) -0.009(2) -0.004(2) C30D 0.051(2) 0.057(3) 0.052(3) -0.019(2) -0.011(2) 0.001(2) C31D 0.057(3) 0.086(4) 0.059(3) -0.017(3) -0.008(2) -0.007(3) C32D 0.061(3) 0.084(4) 0.079(4) -0.016(3) -0.004(3) -0.008(3) C33D 0.062(3) 0.121(6) 0.096(5) 0.008(4) 0.005(3) 0.008(4) C34D 0.059(3) 0.068(3) 0.050(3) -0.018(2) -0.004(2) -0.011(2) C35D 0.060(3) 0.085(4) 0.071(3) -0.032(3) -0.002(3) -0.001(3) C36D 0.086(4) 0.091(5) 0.058(3) -0.010(3) -0.013(3) 0.009(3) C1E 0.076(4) 0.074(4) 0.108(6) -0.011(4) 0.008(4) -0.008(3) C2E 0.135(6) 0.108(6) 0.087(5) -0.048(5) 0.017(5) -0.060(5) C3E 0.127(7) 0.107(7) 0.155(9) -0.050(7) 0.059(7) -0.035(6) C4E 0.139(8) 0.118(8) 0.134(8) -0.034(7) -0.002(7) -0.019(6) C5E 0.239(13) 0.119(8) 0.108(7) -0.040(6) -0.022(9) -0.049(9) C6E 0.172(9) 0.090(6) 0.072(5) -0.019(4) 0.028(5) -0.003(5) C7E 0.173(9) 0.100(7) 0.177(10) -0.046(7) 0.063(8) -0.040(7) C1F 0.071(4) 0.150(9) 0.114(7) -0.002(6) -0.022(4) -0.013(5) C2F 0.142(8) 0.218(12) 0.068(5) -0.037(6) 0.005(5) -0.003(8) C3F 0.136(8) 0.294(17) 0.201(14) -0.176(14) 0.014(8) -0.066(10) C4F 0.072(4) 0.161(9) 0.108(7) -0.012(6) -0.009(4) -0.005(5) C5F 0.078(4) 0.107(6) 0.123(7) -0.014(6) -0.019(5) 0.014(4) C6F 0.084(5) 0.110(7) 0.124(7) -0.028(6) -0.042(5) 0.038(5) C7F 0.074(5) 0.223(11) 0.103(6) 0.018(7) -0.002(4) -0.024(6) C1G 0.087(5) 0.214(12) 0.100(7) -0.017(7) 0.000(5) -0.020(6) C2G 0.100(6) 0.320(18) 0.076(6) -0.013(8) 0.006(5) -0.068(8) C3G 0.118(8) 0.288(18) 0.153(11) 0.007(11) 0.025(8) -0.043(10) C4G 0.186(12) 0.262(18) 0.134(11) 0.024(11) 0.031(10) -0.030(12) C5G 0.123(8) 0.285(18) 0.098(8) 0.018(9) 0.039(7) 0.000(9) C6G 0.111(7) 0.196(11) 0.085(6) -0.013(6) 0.008(5) -0.004(7) C7G 0.49(3) 0.24(2) 0.30(3) -0.047(18) 0.15(2) -0.18(2) C1J 0.251(15) 0.184(13) 0.101(8) -0.051(8) 0.076(9) -0.133(13) C2J 0.112(7) 0.177(11) 0.088(6) -0.001(7) 0.029(5) -0.046(7) C3J 0.099(6) 0.168(10) 0.090(6) 0.006(6) -0.005(5) -0.053(6) C4J 0.097(5) 0.145(8) 0.098(6) 0.000(5) -0.016(5) -0.024(6) C5J 0.121(7) 0.143(9) 0.097(6) -0.016(6) -0.024(5) -0.034(6) C6J 0.151(8) 0.164(11) 0.082(6) 0.004(6) 0.008(6) -0.064(8) C7J 0.72(4) 0.232(17) 0.183(15) -0.090(13) 0.20(2) -0.32(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C2A C1A C3A 106.9(4) . . ? C2A C1A C2D 127.7(4) . . ? C2D C1A C3A 125.3(4) . . ? C1A C2A C4A 109.6(4) . . ? C1A C2A C1B 127.9(4) . . ? C1B C2A C4A 122.2(4) . . ? C5A C3A C1A 135.1(5) . . ? C5A C3A C11A 117.8(4) . . ? C11A C3A C1A 107.1(4) . . ? C10A C4A C2A 135.8(4) . . ? C10A C4A C11A 117.9(4) . . ? C11A C4A C2A 106.3(4) . . ? C3A C5A H5A 121.0 . . ? C3A C5A C6A 118.0(5) . . ? C6A C5A H5A 121.0 . . ? C5A C6A H6A 118.2 . . ? C7A C6A C5A 123.7(4) . . ? C7A C6A H6A 118.2 . . ? C6A C7A C12A 118.4(4) . . ? C6A C7A C13A 125.3(4) . . ? C12A C7A C13A 116.2(5) . . ? C9A C8A C12A 118.2(4) . . ? C9A C8A C20A 123.2(5) . . ? C12A C8A C20A 118.6(4) . . ? C8A C9A H9A 119.2 . . ? C8A C9A C10A 121.6(5) . . ? C10A C9A H9A 119.2 . . ? C4A C10A C9A 119.3(4) . . ? C4A C10A H10A 120.4 . . ? C9A C10A H10A 120.4 . . ? C3A C11A C4A 110.1(4) . . ? C12A C11A C3A 125.0(4) . . ? C12A C11A C4A 124.9(5) . . ? C8A C12A C7A 124.8(4) . . ? C11A C12A C7A 117.2(5) . . ? C11A C12A C8A 118.1(4) . . ? C14A C13A C7A 122.1(5) . . ? C14A C13A C21A 118.0(5) . . ? C21A C13A C7A 119.8(4) . . ? C13A C14A H14A 119.4 . . ? C13A C14A C15A 121.2(5) . . ? C15A C14A H14A 119.4 . . ? C14A C15A H15A 119.1 . . ? C16A C15A C14A 121.8(5) . . ? C16A C15A H15A 119.1 . . ? C15A C16A C22A 119.1(5) . . ? C15A C16A C23A 120.3(4) . . ? C22A C16A C23A 120.6(5) . . ? C18A C17A C22A 121.0(4) . . ? C18A C17A C24A 119.5(5) . . ? C22A C17A C24A 119.3(4) . . ? C17A C18A H18A 119.6 . . ? C17A C18A C19A 120.9(5) . . ? C19A C18A H18A 119.6 . . ? C18A C19A H19A 119.8 . . ? C20A C19A C18A 120.4(4) . . ? C20A C19A H19A 119.8 . . ? C19A C20A C8A 122.0(4) . . ? C19A C20A C21A 119.5(4) . . ? C21A C20A C8A 118.6(5) . . ? C13A C21A C20A 121.9(4) . . ? C22A C21A C13A 119.5(4) . . ? C22A C21A C20A 118.6(5) . . ? C17A C22A C16A 120.4(4) . . ? C21A C22A C16A 120.2(5) . . ? C21A C22A C17A 119.4(4) . . ? O1A C23A C16A 123.3(5) . . ? O1A C23A N1A 119.7(5) . . ? N1A C23A C16A 117.1(4) . . ? O2A C24A C17A 122.6(5) . . ? O2A C24A N1A 120.9(4) . . ? N1A C24A C17A 116.5(5) . . ? C23A N1A C24A 125.6(4) . . ? C23A N1A C25A 118.2(4) . . ? C24A N1A C25A 116.0(4) . . ? C26A C25A N1A 118.1(5) . . ? C26A C25A C30A 123.5(5) . . ? C30A C25A N1A 118.3(5) . . ? C25A C26A C27A 117.2(6) . . ? C25A C26A C31A 123.0(5) . . ? C27A C26A C31A 119.9(6) . . ? C26A C27A H27A 119.9 . . ? C28A C27A C26A 120.3(6) . . ? C28A C27A H27A 119.9 . . ? C27A C28A H28A 119.1 . . ? C27A C28A C29A 121.9(6) . . ? C29A C28A H28A 119.1 . . ? C28A C29A H29A 119.5 . . ? C28A C29A C30A 120.9(6) . . ? C30A C29A H29A 119.5 . . ? C25A C30A C34A 122.7(5) . . ? C29A C30A C25A 116.2(6) . . ? C29A C30A C34A 121.1(6) . . ? C26A C31A H31A 107.9 . . ? C32A C31A C26A 112.7(5) . . ? C32A C31A H31A 107.9 . . ? C32A C31A C33A 108.2(9) . . ? C33A C31A C26A 111.9(6) . . ? C33A C31A H31A 107.9 . . ? C31A C32A H32A 109.5 . . ? C31A C32A H32B 109.5 . . ? C31A C32A H32C 109.5 . . ? H32A C32A H32B 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C31A C33A H33A 109.5 . . ? C31A C33A H33B 109.5 . . ? C31A C33A H33C 109.5 . . ? H33A C33A H33B 109.5 . . ? H33A C33A H33C 109.5 . . ? H33B C33A H33C 109.5 . . ? C30A C34A H34A 109.1 . . ? C30A C34A C35A 108.3(7) . . ? C30A C34A C36A 112.7(5) . . ? C35A C34A H34A 109.1 . . ? C36A C34A H34A 109.1 . . ? C36A C34A C35A 108.6(6) . . ? C34A C35A H35A 109.5 . . ? C34A C35A H35B 109.5 . . ? C34A C35A H35C 109.5 . . ? H35A C35A H35B 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C34A C36A H36A 109.5 . . ? C34A C36A H36B 109.5 . . ? C34A C36A H36C 109.5 . . ? H36A C36A H36B 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C2B C1B C2A 127.7(4) . . ? C2B C1B C3B 108.3(4) . . ? C3B C1B C2A 123.8(4) . . ? C1B C2B C4B 106.9(4) . . ? C1B C2B C1C 126.6(4) . . ? C1C C2B C4B 126.5(4) . . ? C5B C3B C1B 136.1(4) . . ? C5B C3B C11B 117.5(4) . . ? C11B C3B C1B 106.4(4) . . ? C10B C4B C2B 134.8(4) . . ? C10B C4B C11B 117.8(4) . . ? C11B C4B C2B 107.3(4) . . ? C3B C5B H5B 120.7 . . ? C3B C5B C6B 118.5(4) . . ? C6B C5B H5B 120.7 . . ? C5B C6B H6B 118.0 . . ? C7B C6B C5B 124.1(4) . . ? C7B C6B H6B 118.0 . . ? C6B C7B C12B 117.9(4) . . ? C6B C7B C13B 124.6(4) . . ? C12B C7B C13B 117.5(4) . . ? C9B C8B C12B 117.7(4) . . ? C9B C8B C20B 125.4(4) . . ? C12B C8B C20B 116.9(4) . . ? C8B C9B H9B 118.7 . . ? C8B C9B C10B 122.7(4) . . ? C10B C9B H9B 118.7 . . ? C4B C10B C9B 119.6(4) . . ? C4B C10B H10B 120.2 . . ? C9B C10B H10B 120.2 . . ? C4B C11B C3B 111.0(4) . . ? C4B C11B C12B 124.6(4) . . ? C12B C11B C3B 124.4(4) . . ? C7B C12B C8B 124.8(4) . . ? C11B C12B C7B 117.6(4) . . ? C11B C12B C8B 117.6(4) . . ? C14B C13B C7B 122.3(4) . . ? C14B C13B C21B 119.1(4) . . ? C21B C13B C7B 118.5(4) . . ? C13B C14B H14B 119.0 . . ? C15B C14B C13B 122.0(4) . . ? C15B C14B H14B 119.0 . . ? C14B C15B H15B 119.9 . . ? C14B C15B C16B 120.3(4) . . ? C16B C15B H15B 119.9 . . ? C15B C16B C22B 120.6(4) . . ? C15B C16B C23B 118.8(4) . . ? C22B C16B C23B 120.6(4) . . ? C18B C17B C22B 120.2(4) . . ? C18B C17B C24B 118.5(4) . . ? C22B C17B C24B 121.4(4) . . ? C17B C18B H18B 119.9 . . ? C17B C18B C19B 120.3(4) . . ? C19B C18B H18B 119.9 . . ? C18B C19B H19B 119.2 . . ? C20B C19B C18B 121.5(4) . . ? C20B C19B H19B 119.2 . . ? C19B C20B C8B 121.6(4) . . ? C19B C20B C21B 119.0(4) . . ? C21B C20B C8B 119.4(4) . . ? C20B C21B C13B 122.8(4) . . ? C20B C21B C22B 118.8(4) . . ? C22B C21B C13B 118.4(4) . . ? C16B C22B C21B 119.7(4) . . ? C17B C22B C16B 120.2(4) . . ? C17B C22B C21B 120.1(4) . . ? O1B C23B C16B 123.5(4) . . ? O1B C23B N1B 120.5(4) . . ? N1B C23B C16B 116.1(4) . . ? O2B C24B C17B 122.9(4) . . ? O2B C24B N1B 121.0(4) . . ? N1B C24B C17B 116.1(4) . . ? C23B N1B C25B 117.1(4) . . ? C24B N1B C23B 125.0(4) . . ? C24B N1B C25B 116.8(4) . . ? C26B C25B N1B 118.2(5) . . ? C26B C25B C30B 124.1(5) . . ? C30B C25B N1B 117.7(5) . . ? C25B C26B C27B 117.7(6) . . ? C25B C26B C31B 124.2(5) . . ? C27B C26B C31B 118.0(6) . . ? C26B C27B H27B 120.0 . . ? C28B C27B C26B 119.9(7) . . ? C28B C27B H27B 120.0 . . ? C27B C28B H28B 119.5 . . ? C27B C28B C29B 121.0(5) . . ? C29B C28B H28B 119.5 . . ? C28B C29B H29B 119.5 . . ? C30B C29B C28B 121.0(6) . . ? C30B C29B H29B 119.5 . . ? C25B C30B C34B 121.0(5) . . ? C29B C30B C25B 116.3(6) . . ? C29B C30B C34B 122.6(6) . . ? C26B C31B H31B 107.7 . . ? C26B C31B C32B 110.5(5) . . ? C26B C31B C33B 110.6(6) . . ? C32B C31B H31B 107.7 . . ? C33B C31B H31B 107.7 . . ? C33B C31B C32B 112.5(7) . . ? C31B C32B H32D 109.5 . . ? C31B C32B H32E 109.5 . . ? C31B C32B H32F 109.5 . . ? H32D C32B H32E 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C31B C33B H33D 109.5 . . ? C31B C33B H33E 109.5 . . ? C31B C33B H33F 109.5 . . ? H33D C33B H33E 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? C30B C34B H34B 107.2 . . ? C30B C34B C35B 113.9(5) . . ? C30B C34B C36B 114.9(5) . . ? C35B C34B H34B 107.2 . . ? C35B C34B C36B 106.0(5) . . ? C36B C34B H34B 107.2 . . ? C34B C35B H35D 109.5 . . ? C34B C35B H35E 109.5 . . ? C34B C35B H35F 109.5 . . ? H35D C35B H35E 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? C34B C36B H36D 109.5 . . ? C34B C36B H36E 109.5 . . ? C34B C36B H36F 109.5 . . ? H36D C36B H36E 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C2B C1C C3C 124.9(4) . . ? C2C C1C C2B 126.7(4) . . ? C2C C1C C3C 108.2(4) . . ? C1C C2C C4C 108.8(4) . . ? C1C C2C C1D 128.1(4) . . ? C1D C2C C4C 122.9(4) . . ? C5C C3C C1C 136.8(4) . . ? C5C C3C C11C 117.2(4) . . ? C11C C3C C1C 106.0(4) . . ? C10C C4C C2C 135.9(4) . . ? C10C C4C C11C 118.0(4) . . ? C11C C4C C2C 106.1(4) . . ? C3C C5C H5C 120.5 . . ? C3C C5C C6C 119.0(4) . . ? C6C C5C H5C 120.5 . . ? C5C C6C H6C 118.3 . . ? C7C C6C C5C 123.4(4) . . ? C7C C6C H6C 118.3 . . ? C6C C7C C12C 118.0(4) . . ? C6C C7C C13C 124.9(4) . . ? C12C C7C C13C 117.1(4) . . ? C9C C8C C12C 117.5(4) . . ? C9C C8C C20C 124.0(4) . . ? C12C C8C C20C 118.5(4) . . ? C8C C9C H9C 118.2 . . ? C10C C9C C8C 123.7(4) . . ? C10C C9C H9C 118.2 . . ? C4C C10C C9C 118.7(4) . . ? C4C C10C H10C 120.7 . . ? C9C C10C H10C 120.7 . . ? C4C C11C C3C 111.0(4) . . ? C12C C11C C3C 124.8(4) . . ? C12C C11C C4C 124.2(4) . . ? C8C C12C C7C 124.5(4) . . ? C11C C12C C7C 117.6(4) . . ? C11C C12C C8C 117.9(4) . . ? C14C C13C C7C 123.0(4) . . ? C14C C13C C21C 118.5(4) . . ? C21C C13C C7C 118.5(4) . . ? C13C C14C H14C 119.1 . . ? C15C C14C C13C 121.8(5) . . ? C15C C14C H14C 119.1 . . ? C14C C15C H15C 119.5 . . ? C16C C15C C14C 121.0(5) . . ? C16C C15C H15C 119.5 . . ? C15C C16C C22C 119.7(5) . . ? C15C C16C C23C 119.8(5) . . ? C22C C16C C23C 120.2(5) . . ? C18C C17C C22C 119.9(4) . . ? C18C C17C C24C 118.3(4) . . ? C22C C17C C24C 121.7(4) . . ? C17C C18C H18C 119.6 . . ? C17C C18C C19C 120.9(4) . . ? C19C C18C H18C 119.6 . . ? C18C C19C H19C 119.7 . . ? C20C C19C C18C 120.6(4) . . ? C20C C19C H19C 119.7 . . ? C19C C20C C8C 122.2(4) . . ? C19C C20C C21C 120.1(4) . . ? C21C C20C C8C 117.6(4) . . ? C13C C21C C20C 123.3(4) . . ? C22C C21C C13C 119.2(4) . . ? C22C C21C C20C 117.4(4) . . ? C16C C22C C21C 119.5(4) . . ? C17C C22C C16C 119.6(4) . . ? C17C C22C C21C 120.9(4) . . ? O1C C23C C16C 122.9(5) . . ? O1C C23C N1C 120.5(5) . . ? N1C C23C C16C 116.6(5) . . ? O2C C24C C17C 123.7(5) . . ? O2C C24C N1C 119.8(5) . . ? N1C C24C C17C 116.5(4) . . ? C23C N1C C25C 116.3(4) . . ? C24C N1C C23C 124.5(4) . . ? C24C N1C C25C 118.9(4) . . ? C26C C25C N1C 120.5(5) . . ? C26C C25C C30C 122.4(5) . . ? C30C C25C N1C 117.1(4) . . ? C25C C26C C31C 122.4(5) . . ? C27C C26C C25C 117.3(5) . . ? C27C C26C C31C 120.2(5) . . ? C26C C27C H27C 119.5 . . ? C28C C27C C26C 121.0(5) . . ? C28C C27C H27C 119.5 . . ? C27C C28C H28C 119.6 . . ? C29C C28C C27C 120.8(5) . . ? C29C C28C H28C 119.6 . . ? C28C C29C H29C 119.7 . . ? C28C C29C C30C 120.5(5) . . ? C30C C29C H29C 119.7 . . ? C25C C30C C34C 123.1(4) . . ? C29C C30C C25C 117.8(5) . . ? C29C C30C C34C 119.1(5) . . ? C26C C31C H31C 109.1 . . ? C26C C31C C32C 110.2(6) . . ? C26C C31C C33C 111.5(6) . . ? C32C C31C H31C 109.1 . . ? C33C C31C H31C 109.1 . . ? C33C C31C C32C 107.9(7) . . ? C31C C32C H32G 109.5 . . ? C31C C32C H32H 109.5 . . ? C31C C32C H32I 109.5 . . ? H32G C32C H32H 109.5 . . ? H32G C32C H32I 109.5 . . ? H32H C32C H32I 109.5 . . ? C31C C33C H33G 109.5 . . ? C31C C33C H33H 109.5 . . ? C31C C33C H33I 109.5 . . ? H33G C33C H33H 109.5 . . ? H33G C33C H33I 109.5 . . ? H33H C33C H33I 109.5 . . ? C30C C34C H34C 107.8 . . ? C35C C34C C30C 112.0(4) . . ? C35C C34C H34C 107.8 . . ? C35C C34C C36C 109.7(5) . . ? C36C C34C C30C 111.4(5) . . ? C36C C34C H34C 107.8 . . ? C34C C35C H35G 109.5 . . ? C34C C35C H35H 109.5 . . ? C34C C35C H35I 109.5 . . ? H35G C35C H35H 109.5 . . ? H35G C35C H35I 109.5 . . ? H35H C35C H35I 109.5 . . ? C34C C36C H36G 109.5 . . ? C34C C36C H36H 109.5 . . ? C34C C36C H36I 109.5 . . ? H36G C36C H36H 109.5 . . ? H36G C36C H36I 109.5 . . ? H36H C36C H36I 109.5 . . ? C2C C1D C3D 121.3(4) . . ? C2D C1D C2C 130.1(5) . . ? C2D C1D C3D 108.5(4) . . ? C1A C2D C4D 126.0(4) . . ? C1D C2D C1A 125.1(4) . . ? C1D C2D C4D 108.8(4) . . ? C5D C3D C1D 135.9(4) . . ? C5D C3D C11D 118.0(5) . . ? C11D C3D C1D 106.0(4) . . ? C10D C4D C2D 137.5(5) . . ? C10D C4D C11D 115.6(5) . . ? C11D C4D C2D 106.9(4) . . ? C3D C5D H5D 120.1 . . ? C3D C5D C6D 119.8(4) . . ? C6D C5D H5D 120.1 . . ? C5D C6D H6D 118.8 . . ? C7D C6D C5D 122.5(4) . . ? C7D C6D H6D 118.8 . . ? C6D C7D C12D 118.2(5) . . ? C6D C7D C13D 123.9(4) . . ? C12D C7D C13D 117.9(4) . . ? C9D C8D C20D 126.3(4) . . ? C12D C8D C9D 115.6(5) . . ? C12D C8D C20D 118.0(4) . . ? C8D C9D H9D 117.5 . . ? C10D C9D C8D 125.0(4) . . ? C10D C9D H9D 117.5 . . ? C4D C10D H10D 120.4 . . ? C9D C10D C4D 119.1(5) . . ? C9D C10D H10D 120.4 . . ? C4D C11D C3D 109.8(5) . . ? C12D C11D C3D 124.1(4) . . ? C12D C11D C4D 126.0(4) . . ? C8D C12D C7D 124.0(5) . . ? C11D C12D C7D 117.3(4) . . ? C11D C12D C8D 118.6(4) . . ? C7D C13D C21D 119.3(4) . . ? C14D C13D C7D 122.9(4) . . ? C14D C13D C21D 117.8(5) . . ? C13D C14D H14D 118.5 . . ? C15D C14D C13D 123.1(4) . . ? C15D C14D H14D 118.5 . . ? C14D C15D H15D 120.1 . . ? C14D C15D C16D 119.8(4) . . ? C16D C15D H15D 120.1 . . ? C15D C16D C22D 119.3(5) . . ? C15D C16D C23D 118.9(4) . . ? C22D C16D C23D 121.8(4) . . ? C18D C17D C22D 118.9(5) . . ? C18D C17D C24D 120.8(4) . . ? C22D C17D C24D 120.3(4) . . ? C17D C18D H18D 119.1 . . ? C17D C18D C19D 121.8(5) . . ? C19D C18D H18D 119.1 . . ? C18D C19D H19D 119.5 . . ? C20D C19D C18D 121.0(5) . . ? C20D C19D H19D 119.5 . . ? C19D C20D C8D 122.6(4) . . ? C19D C20D C21D 118.1(5) . . ? C21D C20D C8D 119.3(4) . . ? C20D C21D C13D 121.2(5) . . ? C22D C21D C13D 118.8(4) . . ? C22D C21D C20D 120.0(4) . . ? C16D C22D C17D 119.2(5) . . ? C21D C22D C16D 120.8(4) . . ? C21D C22D C17D 120.0(4) . . ? O1D C23D C16D 123.5(4) . . ? O1D C23D N1D 119.5(5) . . ? N1D C23D C16D 116.9(4) . . ? O2D C24D C17D 123.7(4) . . ? O2D C24D N1D 118.9(5) . . ? N1D C24D C17D 117.4(4) . . ? C23D N1D C24D 124.2(4) . . ? C23D N1D C25D 116.8(4) . . ? C24D N1D C25D 119.0(4) . . ? C26D C25D N1D 118.1(4) . . ? C30D C25D N1D 118.6(4) . . ? C30D C25D C26D 123.3(5) . . ? C25D C26D C31D 121.4(5) . . ? C27D C26D C25D 116.2(5) . . ? C27D C26D C31D 122.4(5) . . ? C26D C27D H27D 118.8 . . ? C28D C27D C26D 122.4(5) . . ? C28D C27D H27D 118.8 . . ? C27D C28D H28D 120.2 . . ? C27D C28D C29D 119.6(5) . . ? C29D C28D H28D 120.2 . . ? C28D C29D H29D 119.5 . . ? C28D C29D C30D 120.9(5) . . ? C30D C29D H29D 119.5 . . ? C25D C30D C29D 117.5(5) . . ? C25D C30D C34D 122.7(5) . . ? C29D C30D C34D 119.8(5) . . ? C26D C31D H31D 108.1 . . ? C26D C31D C32D 111.9(4) . . ? C26D C31D C33D 111.1(5) . . ? C32D C31D H31D 108.1 . . ? C32D C31D C33D 109.4(5) . . ? C33D C31D H31D 108.1 . . ? C31D C32D H32J 109.5 . . ? C31D C32D H32K 109.5 . . ? C31D C32D H32L 109.5 . . ? H32J C32D H32K 109.5 . . ? H32J C32D H32L 109.5 . . ? H32K C32D H32L 109.5 . . ? C31D C33D H33J 109.5 . . ? C31D C33D H33K 109.5 . . ? C31D C33D H33L 109.5 . . ? H33J C33D H33K 109.5 . . ? H33J C33D H33L 109.5 . . ? H33K C33D H33L 109.5 . . ? C30D C34D H34D 107.3 . . ? C30D C34D C36D 110.1(4) . . ? C35D C34D C30D 113.2(4) . . ? C35D C34D H34D 107.3 . . ? C35D C34D C36D 111.4(5) . . ? C36D C34D H34D 107.3 . . ? C34D C35D H35J 109.5 . . ? C34D C35D H35K 109.5 . . ? C34D C35D H35L 109.5 . . ? H35J C35D H35K 109.5 . . ? H35J C35D H35L 109.5 . . ? H35K C35D H35L 109.5 . . ? C34D C36D H36J 109.5 . . ? C34D C36D H36K 109.5 . . ? C34D C36D H36L 109.5 . . ? H36J C36D H36K 109.5 . . ? H36J C36D H36L 109.5 . . ? H36K C36D H36L 109.5 . . ? C2E C1E C6E 120.0 . . ? C2E C1E C7E 118.9(6) . . ? C6E C1E C7E 121.0(6) . . ? C1E C2E H2E 120.0 . . ? C1E C2E C3E 120.0 . . ? C3E C2E H2E 120.0 . . ? C2E C3E H3E 120.0 . . ? C4E C3E C2E 120.0 . . ? C4E C3E H3E 120.0 . . ? C3E C4E H4E 120.0 . . ? C3E C4E C5E 120.0 . . ? C5E C4E H4E 120.0 . . ? C4E C5E H5E 120.0 . . ? C6E C5E C4E 120.0 . . ? C6E C5E H5E 120.0 . . ? C1E C6E H6E 120.0 . . ? C5E C6E C1E 120.0 . . ? C5E C6E H6E 120.0 . . ? C1E C7E H7E1 110.1 . . ? C1E C7E H7E2 104.1 . . ? C1E C7E H7E3 114.0 . . ? H7E1 C7E H7E2 109.4 . . ? H7E1 C7E H7E3 109.5 . . ? H7E2 C7E H7E3 109.5 . . ? C2F C1F C6F 120.0 . . ? C2F C1F C7F 122.5(7) . . ? C6F C1F C7F 117.4(7) . . ? C1F C2F H2F 120.0 . . ? C1F C2F C3F 120.0 . . ? C3F C2F H2F 120.0 . . ? C2F C3F H3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C4F C3F H3F 120.0 . . ? C3F C4F H4F 120.0 . . ? C3F C4F C5F 120.0 . . ? C5F C4F H4F 120.0 . . ? C4F C5F H5F 120.0 . . ? C6F C5F C4F 120.0 . . ? C6F C5F H5F 120.0 . . ? C1F C6F H6F 120.0 . . ? C5F C6F C1F 120.0 . . ? C5F C6F H6F 120.0 . . ? C1F C7F H7F1 110.8 . . ? C1F C7F H7F2 109.4 . . ? C1F C7F H7F3 108.2 . . ? H7F1 C7F H7F2 109.5 . . ? H7F1 C7F H7F3 109.5 . . ? H7F2 C7F H7F3 109.4 . . ? C2G C1G C6G 120.0 . . ? C2G C1G C7G 125.9(9) . . ? C6G C1G C7G 113.8(9) . . ? C1G C2G H2G 120.0 . . ? C3G C2G C1G 120.0 . . ? C3G C2G H2G 120.0 . . ? C2G C3G H3G 120.0 . . ? C2G C3G C4G 120.0 . . ? C4G C3G H3G 120.0 . . ? C3G C4G H4G 120.0 . . ? C3G C4G C5G 120.0 . . ? C5G C4G H4G 120.0 . . ? C4G C5G H5G 120.0 . . ? C4G C5G C6G 120.0 . . ? C6G C5G H5G 120.0 . . ? C1G C6G H6G 120.0 . . ? C5G C6G C1G 120.0 . . ? C5G C6G H6G 120.0 . . ? C1G C7G H7G1 108.5 . . ? C1G C7G H7G2 109.1 . . ? C1G C7G H7G3 110.8 . . ? H7G1 C7G H7G2 109.5 . . ? H7G1 C7G H7G3 109.5 . . ? H7G2 C7G H7G3 109.4 . . ? C2H C1H C6H 120.0 . . ? C7H C1H C2H 106.2(15) . . ? C7H C1H C6H 131.5(14) . . ? C1H C2H H2H 120.0 . . ? C1H C2H C3H 120.0 . . ? C3H C2H H2H 120.0 . . ? C2H C3H H3H 120.0 . . ? C2H C3H C4H 120.0 . . ? C4H C3H H3H 120.0 . . ? C3H C4H H4H 120.0 . . ? C5H C4H C3H 120.0 . . ? C5H C4H H4H 120.0 . . ? C4H C5H H5H 120.0 . . ? C4H C5H C6H 120.0 . . ? C6H C5H H5H 120.0 . . ? C1H C6H H6H 120.0 . . ? C5H C6H C1H 120.0 . . ? C5H C6H H6H 120.0 . . ? C1H C7H H7H1 106.9 . . ? C1H C7H H7H2 105.1 . . ? C1H C7H H7H3 116.2 . . ? H7H1 C7H H7H2 109.5 . . ? H7H1 C7H H7H3 109.5 . . ? H7H2 C7H H7H3 109.5 . . ? C2H1 C1H1 C6H1 120.0 . . ? C2H1 C1H1 C7H1 106.6(11) . . ? C6H1 C1H1 C7H1 112.9(12) . . ? C1H1 C2H1 H2H1 120.0 . . ? C1H1 C2H1 C3H1 120.0 . . ? C3H1 C2H1 H2H1 120.0 . . ? C2H1 C3H1 H3H1 120.0 . . ? C4H1 C3H1 C2H1 120.0 . . ? C4H1 C3H1 H3H1 120.0 . . ? C3H1 C4H1 H4H1 120.0 . . ? C5H1 C4H1 C3H1 120.0 . . ? C5H1 C4H1 H4H1 120.0 . . ? C4H1 C5H1 H5H1 120.0 . . ? C4H1 C5H1 C6H1 120.0 . . ? C6H1 C5H1 H5H1 120.0 . . ? C1H1 C6H1 H6H1 120.0 . . ? C5H1 C6H1 C1H1 120.0 . . ? C5H1 C6H1 H6H1 120.0 . . ? C1H1 C7H1 H7H4 105.3 . . ? C1H1 C7H1 H7H5 108.0 . . ? C1H1 C7H1 H7H6 115.0 . . ? H7H4 C7H1 H7H5 109.5 . . ? H7H4 C7H1 H7H6 109.5 . . ? H7H5 C7H1 H7H6 109.5 . . ? C2I C1I C6I 120.0 . . ? C2I C1I C7I 123.4(10) . . ? C6I C1I C7I 116.6(10) . . ? C1I C2I H2I 120.0 . . ? C1I C2I C3I 120.0 . . ? C3I C2I H2I 120.0 . . ? C2I C3I H3I 120.0 . . ? C2I C3I C4I 120.0 . . ? C4I C3I H3I 120.0 . . ? C3I C4I H4I 120.0 . . ? C3I C4I C5I 120.0 . . ? C5I C4I H4I 120.0 . . ? C4I C5I H5I 120.0 . . ? C6I C5I C4I 120.0 . . ? C6I C5I H5I 120.0 . . ? C1I C6I H6I 120.0 . . ? C5I C6I C1I 120.0 . . ? C5I C6I H6I 120.0 . . ? C1I C7I H7I1 107.0 . . ? C1I C7I H7I2 110.4 . . ? C1I C7I H7I3 111.0 . . ? H7I1 C7I H7I2 109.5 . . ? H7I1 C7I H7I3 109.5 . . ? H7I2 C7I H7I3 109.5 . . ? C2I1 C1I1 C6I1 120.0 . . ? C2I1 C1I1 C7I1 124.6(15) . . ? C6I1 C1I1 C7I1 115.4(15) . . ? C1I1 C2I1 H2I1 120.0 . . ? C3I1 C2I1 C1I1 120.0 . . ? C3I1 C2I1 H2I1 120.0 . . ? C2I1 C3I1 H3I1 120.0 . . ? C2I1 C3I1 C4I1 120.0 . . ? C4I1 C3I1 H3I1 120.0 . . ? C3I1 C4I1 H4I1 120.0 . . ? C5I1 C4I1 C3I1 120.0 . . ? C5I1 C4I1 H4I1 120.0 . . ? C4I1 C5I1 H5I1 120.0 . . ? C4I1 C5I1 C6I1 120.0 . . ? C6I1 C5I1 H5I1 120.0 . . ? C1I1 C6I1 H6I1 120.0 . . ? C5I1 C6I1 C1I1 120.0 . . ? C5I1 C6I1 H6I1 120.0 . . ? C1I1 C7I1 H7I4 108.3 . . ? C1I1 C7I1 H7I5 113.6 . . ? C1I1 C7I1 H7I6 106.4 . . ? H7I4 C7I1 H7I5 109.5 . . ? H7I4 C7I1 H7I6 109.5 . . ? H7I5 C7I1 H7I6 109.5 . . ? C2J C1J C6J 120.0 . . ? C2J C1J C7J 114.6(12) . . ? C6J C1J C7J 125.4(12) . . ? C1J C2J H2J 120.0 . . ? C3J C2J C1J 120.0 . . ? C3J C2J H2J 120.0 . . ? C2J C3J H3J 120.0 . . ? C2J C3J C4J 120.0 . . ? C4J C3J H3J 120.0 . . ? C3J C4J H4J 120.0 . . ? C5J C4J C3J 120.0 . . ? C5J C4J H4J 120.0 . . ? C4J C5J H5J 120.0 . . ? C4J C5J C6J 120.0 . . ? C6J C5J H5J 120.0 . . ? C1J C6J H6J 120.0 . . ? C5J C6J C1J 120.0 . . ? C5J C6J H6J 120.0 . . ? C1J C7J H7J1 105.5 . . ? C1J C7J H7J2 106.3 . . ? C1J C7J H7J3 116.5 . . ? H7J1 C7J H7J2 109.5 . . ? H7J1 C7J H7J3 109.4 . . ? H7J2 C7J H7J3 109.4 . . ? C2K C1K C6K 120.0 . . ? C2K C1K C7K 95.5(16) . . ? C6K C1K C7K 143.6(16) . . ? C1K C2K H2K 120.0 . . ? C1K C2K C3K 120.0 . . ? C3K C2K H2K 120.0 . . ? C2K C3K H3K 120.0 . . ? C2K C3K C4K 120.0 . . ? C4K C3K H3K 120.0 . . ? C3K C4K H4K 120.0 . . ? C5K C4K C3K 120.0 . . ? C5K C4K H4K 120.0 . . ? C4K C5K H5K 120.0 . . ? C6K C5K C4K 120.0 . . ? C6K C5K H5K 120.0 . . ? C1K C6K H6K 120.0 . . ? C5K C6K C1K 120.0 . . ? C5K C6K H6K 120.0 . . ? C1K C7K H7K1 122.1 . . ? C1K C7K H7K2 104.8 . . ? C1K C7K H7K3 100.8 . . ? H7K1 C7K H7K2 109.5 . . ? H7K1 C7K H7K3 109.5 . . ? H7K2 C7K H7K3 109.5 . . ? C2K1 C1K1 C6K1 120.0 . . ? C2K1 C1K1 C7K1 124.5(10) . . ? C6K1 C1K1 C7K1 115.2(10) . . ? C1K1 C2K1 H2K1 120.0 . . ? C3K1 C2K1 C1K1 120.0 . . ? C3K1 C2K1 H2K1 120.0 . . ? C2K1 C3K1 H3K1 120.0 . . ? C4K1 C3K1 C2K1 120.0 . . ? C4K1 C3K1 H3K1 120.0 . . ? C3K1 C4K1 H4K1 120.0 . . ? C5K1 C4K1 C3K1 120.0 . . ? C5K1 C4K1 H4K1 120.0 . . ? C4K1 C5K1 H5K1 120.0 . . ? C4K1 C5K1 C6K1 120.0 . . ? C6K1 C5K1 H5K1 120.0 . . ? C1K1 C6K1 H6K1 120.0 . . ? C5K1 C6K1 C1K1 120.0 . . ? C5K1 C6K1 H6K1 120.0 . . ? C1K1 C7K1 H7K4 104.7 . . ? C1K1 C7K1 H7K5 114.0 . . ? C1K1 C7K1 H7K6 109.5 . . ? H7K4 C7K1 H7K5 109.5 . . ? H7K4 C7K1 H7K6 109.5 . . ? H7K5 C7K1 H7K6 109.5 . . ? C2L C1L C6L 120.0 . . ? C2L C1L C7L 111.1(12) . . ? C6L C1L C7L 128.9(12) . . ? C1L C2L H2L 120.0 . . ? C1L C2L C3L 120.0 . . ? C3L C2L H2L 120.0 . . ? C2L C3L H3L 120.0 . . ? C4L C3L C2L 120.0 . . ? C4L C3L H3L 120.0 . . ? C3L C4L H4L 120.0 . . ? C3L C4L C5L 120.0 . . ? C5L C4L H4L 120.0 . . ? C4L C5L H5L 120.0 . . ? C6L C5L C4L 120.0 . . ? C6L C5L H5L 120.0 . . ? C1L C6L H6L 120.0 . . ? C5L C6L C1L 120.0 . . ? C5L C6L H6L 120.0 . . ? C1L C7L H7L1 118.2 . . ? C1L C7L H7L2 108.1 . . ? C1L C7L H7L3 101.7 . . ? H7L1 C7L H7L2 109.5 . . ? H7L1 C7L H7L3 109.5 . . ? H7L2 C7L H7L3 109.5 . . ? C2L1 C1L1 C6L1 120.0 . . ? C7L1 C1L1 C2L1 122.5(13) . . ? C7L1 C1L1 C6L1 116.9(13) . . ? C1L1 C2L1 H2L1 120.0 . . ? C1L1 C2L1 C3L1 120.0 . . ? C3L1 C2L1 H2L1 120.0 . . ? C2L1 C3L1 H3L1 120.0 . . ? C4L1 C3L1 C2L1 120.0 . . ? C4L1 C3L1 H3L1 120.0 . . ? C3L1 C4L1 H4L1 120.0 . . ? C5L1 C4L1 C3L1 120.0 . . ? C5L1 C4L1 H4L1 120.0 . . ? C4L1 C5L1 H5L1 120.0 . . ? C6L1 C5L1 C4L1 120.0 . . ? C6L1 C5L1 H5L1 120.0 . . ? C1L1 C6L1 H6L1 120.0 . . ? C5L1 C6L1 C1L1 120.0 . . ? C5L1 C6L1 H6L1 120.0 . . ? C1L1 C7L1 H7L4 111.7 . . ? C1L1 C7L1 H7L5 107.5 . . ? C1L1 C7L1 H7L6 109.2 . . ? H7L4 C7L1 H7L5 109.5 . . ? H7L4 C7L1 H7L6 109.5 . . ? H7L5 C7L1 H7L6 109.5 . . ? C2M C1M C6M 120.0 . . ? C2M C1M C7M 115.2(14) . . ? C6M C1M C7M 119.6(14) . . ? C1M C2M H2M 120.0 . . ? C1M C2M C3M 120.0 . . ? C3M C2M H2M 120.0 . . ? C2M C3M H3M 120.0 . . ? C2M C3M C4M 120.0 . . ? C4M C3M H3M 120.0 . . ? C3M C4M H4M 120.0 . . ? C5M C4M C3M 120.0 . . ? C5M C4M H4M 120.0 . . ? C4M C5M H5M 120.0 . . ? C4M C5M C6M 120.0 . . ? C6M C5M H5M 120.0 . . ? C1M C6M H6M 120.0 . . ? C5M C6M C1M 120.0 . . ? C5M C6M H6M 120.0 . . ? C1M C7M H7M1 104.3 . . ? C1M C7M H7M2 103.1 . . ? C1M C7M H7M3 120.5 . . ? H7M1 C7M H7M2 109.5 . . ? H7M1 C7M H7M3 109.5 . . ? H7M2 C7M H7M3 109.5 . . ? C2M1 C1M1 C6M1 120.0 . . ? C2M1 C1M1 C7M1 131.1(11) . . ? C6M1 C1M1 C7M1 108.6(11) . . ? C1M1 C2M1 H2M1 120.0 . . ? C3M1 C2M1 C1M1 120.0 . . ? C3M1 C2M1 H2M1 120.0 . . ? C2M1 C3M1 H3M1 120.0 . . ? C2M1 C3M1 C4M1 120.0 . . ? C4M1 C3M1 H3M1 120.0 . . ? C3M1 C4M1 H4M1 120.0 . . ? C5M1 C4M1 C3M1 120.0 . . ? C5M1 C4M1 H4M1 120.0 . . ? C4M1 C5M1 H5M1 120.0 . . ? C6M1 C5M1 C4M1 120.0 . . ? C6M1 C5M1 H5M1 120.0 . . ? C1M1 C6M1 H6M1 120.0 . . ? C5M1 C6M1 C1M1 120.0 . . ? C5M1 C6M1 H6M1 120.0 . . ? C1M1 C7M1 H7M4 108.8 . . ? C1M1 C7M1 H7M5 109.3 . . ? C1M1 C7M1 H7M6 110.3 . . ? H7M4 C7M1 H7M5 109.5 . . ? H7M4 C7M1 H7M6 109.5 . . ? H7M5 C7M1 H7M6 109.5 . . ? C2N C1N C6N 120.0 . . ? C2N C1N C7N 122.8(10) . . ? C6N C1N C7N 117.1(10) . . ? C1N C2N H2N 120.0 . . ? C3N C2N C1N 120.0 . . ? C3N C2N H2N 120.0 . . ? C2N C3N H3N 120.0 . . ? C2N C3N C4N 120.0 . . ? C4N C3N H3N 120.0 . . ? C3N C4N H4N 120.0 . . ? C5N C4N C3N 120.0 . . ? C5N C4N H4N 120.0 . . ? C4N C5N H5N 120.0 . . ? C6N C5N C4N 120.0 . . ? C6N C5N H5N 120.0 . . ? C1N C6N H6N 120.0 . . ? C5N C6N C1N 120.0 . . ? C5N C6N H6N 120.0 . . ? C1N C7N H7N1 108.0 . . ? C1N C7N H7N2 109.4 . . ? C1N C7N H7N3 110.9 . . ? H7N1 C7N H7N2 109.5 . . ? H7N1 C7N H7N3 109.5 . . ? H7N2 C7N H7N3 109.5 . . ? C2N1 C1N1 C6N1 120.0 . . ? C2N1 C1N1 C7N1 66.4(14) . . ? C6N1 C1N1 C7N1 173.4(14) . . ? C1N1 C2N1 H2N1 120.0 . . ? C1N1 C2N1 C3N1 120.0 . . ? C1N1 C2N1 C7N1 59.6(9) . . ? C3N1 C2N1 H2N1 120.0 . . ? C3N1 C2N1 C7N1 178.1(16) . . ? C7N1 C2N1 H2N1 60.5 . . ? C2N1 C3N1 H3N1 120.0 . . ? C4N1 C3N1 C2N1 120.0 . . ? C4N1 C3N1 H3N1 120.0 . . ? C3N1 C4N1 H4N1 120.0 . . ? C5N1 C4N1 C3N1 120.0 . . ? C5N1 C4N1 H4N1 120.0 . . ? C4N1 C5N1 H5N1 120.0 . . ? C4N1 C5N1 C6N1 120.0 . . ? C6N1 C5N1 H5N1 120.0 . . ? C1N1 C6N1 H6N1 120.0 . . ? C5N1 C6N1 C1N1 120.0 . . ? C5N1 C6N1 H6N1 120.0 . . ? C1N1 C7N1 C2N1 54.1(6) . . ? C1N1 C7N1 H7N4 113.2 . . ? C1N1 C7N1 H7N5 85.4 . . ? C1N1 C7N1 H7N6 126.3 . . ? C2N1 C7N1 H7N4 89.7 . . ? C2N1 C7N1 H7N5 139.5 . . ? C2N1 C7N1 H7N6 96.2 . . ? H7N4 C7N1 H7N5 109.5 . . ? H7N4 C7N1 H7N6 109.5 . . ? H7N5 C7N1 H7N6 109.5 . . ? C2O C1O C6O 120.0 . . ? C2O C1O C7O 114(2) . . ? C6O C1O C7O 126(2) . . ? C1O C2O H2O 120.0 . . ? C3O C2O C1O 120.0 . . ? C3O C2O H2O 120.0 . . ? C2O C3O H3O 120.0 . . ? C2O C3O C4O 120.0 . . ? C4O C3O H3O 120.0 . . ? C3O C4O H4O 120.0 . . ? C5O C4O C3O 120.0 . . ? C5O C4O H4O 120.0 . . ? C4O C5O H5O 120.0 . . ? C4O C5O C6O 120.0 . . ? C6O C5O H5O 120.0 . . ? C1O C6O H6O 120.0 . . ? C5O C6O C1O 120.0 . . ? C5O C6O H6O 120.0 . . ? C1O C7O H7O1 110.1 . . ? C1O C7O H7O2 110.0 . . ? C1O C7O H7O3 108.3 . . ? H7O1 C7O H7O2 109.5 . . ? H7O1 C7O H7O3 109.5 . . ? H7O2 C7O H7O3 109.5 . . ? C2O1 C1O1 C6O1 120.0 . . ? C2O1 C1O1 C7O1 128(2) . . ? C6O1 C1O1 C7O1 111(2) . . ? C1O1 C2O1 H2O1 120.0 . . ? C1O1 C2O1 C3O1 120.0 . . ? C3O1 C2O1 H2O1 120.0 . . ? C2O1 C3O1 H3O1 120.0 . . ? C2O1 C3O1 C4O1 120.0 . . ? C4O1 C3O1 H3O1 120.0 . . ? C3O1 C4O1 H4O1 120.0 . . ? C5O1 C4O1 C3O1 120.0 . . ? C5O1 C4O1 H4O1 120.0 . . ? C4O1 C5O1 H5O1 120.0 . . ? C6O1 C5O1 C4O1 120.0 . . ? C6O1 C5O1 H5O1 120.0 . . ? C1O1 C6O1 H6O1 120.0 . . ? C5O1 C6O1 C1O1 120.0 . . ? C5O1 C6O1 H6O1 120.0 . . ? C1O1 C7O1 H7O4 139.7 . . ? C1O1 C7O1 H7O5 81.0 . . ? C1O1 C7O1 H7O6 102.6 . . ? H7O4 C7O1 H7O5 109.5 . . ? H7O4 C7O1 H7O6 109.5 . . ? H7O5 C7O1 H7O6 109.5 . . ? C2P C1P C6P 120.0 . . ? C2P C1P C7P 111.2(16) . . ? C6P C1P C7P 128.4(17) . . ? C1P C2P H2P 120.0 . . ? C3P C2P C1P 120.0 . . ? C3P C2P H2P 120.0 . . ? C2P C3P H3P 120.0 . . ? C2P C3P C4P 120.0 . . ? C4P C3P H3P 120.0 . . ? C3P C4P H4P 120.0 . . ? C5P C4P C3P 120.0 . . ? C5P C4P H4P 120.0 . . ? C4P C5P H5P 120.0 . . ? C4P C5P C6P 120.0 . . ? C6P C5P H5P 120.0 . . ? C1P C6P H6P 120.0 . . ? C5P C6P C1P 120.0 . . ? C5P C6P H6P 120.0 . . ? C1P C7P H7P1 94.7 . . ? C1P C7P H7P2 122.6 . . ? C1P C7P H7P3 109.8 . . ? H7P1 C7P H7P2 109.5 . . ? H7P1 C7P H7P3 109.5 . . ? H7P2 C7P H7P3 109.5 . . ? C2P1 C1P1 C6P1 120.0 . . ? C2P1 C1P1 C7P1 129(3) . . ? C6P1 C1P1 C7P1 111(3) . . ? C1P1 C2P1 H2P1 120.0 . . ? C3P1 C2P1 C1P1 120.0 . . ? C3P1 C2P1 H2P1 120.0 . . ? C2P1 C3P1 H3P1 120.0 . . ? C4P1 C3P1 C2P1 120.0 . . ? C4P1 C3P1 H3P1 120.0 . . ? C3P1 C4P1 H4P1 120.0 . . ? C3P1 C4P1 C5P1 120.0 . . ? C5P1 C4P1 H4P1 120.0 . . ? C4P1 C5P1 H5P1 120.0 . . ? C6P1 C5P1 C4P1 120.0 . . ? C6P1 C5P1 H5P1 120.0 . . ? C1P1 C6P1 H6P1 120.0 . . ? C5P1 C6P1 C1P1 120.0 . . ? C5P1 C6P1 H6P1 120.0 . . ? C1P1 C7P1 H7P4 116.3 . . ? C1P1 C7P1 H7P5 103.1 . . ? C1P1 C7P1 H7P6 108.8 . . ? H7P4 C7P1 H7P5 109.5 . . ? H7P4 C7P1 H7P6 109.5 . . ? H7P5 C7P1 H7P6 109.5 . . ? C2Q C1Q C6Q 120.0 . . ? C2Q C1Q C7Q 110.4(13) . . ? C6Q C1Q C7Q 107.7(13) . . ? C1Q C2Q H2Q 120.0 . . ? C1Q C2Q C3Q 120.0 . . ? C3Q C2Q H2Q 120.0 . . ? C2Q C3Q H3Q 120.0 . . ? C2Q C3Q C4Q 120.0 . . ? C4Q C3Q H3Q 120.0 . . ? C3Q C4Q H4Q 120.0 . . ? C3Q C4Q C5Q 120.0 . . ? C5Q C4Q H4Q 120.0 . . ? C4Q C5Q H5Q 120.0 . . ? C4Q C5Q C6Q 120.0 . . ? C6Q C5Q H5Q 120.0 . . ? C1Q C6Q H6Q 120.0 . . ? C5Q C6Q C1Q 120.0 . . ? C5Q C6Q H6Q 120.0 . . ? C1Q C7Q H7Q1 102.8 . . ? C1Q C7Q H7Q2 108.0 . . ? C1Q C7Q H7Q3 117.3 . . ? H7Q1 C7Q H7Q2 109.5 . . ? H7Q1 C7Q H7Q3 109.5 . . ? H7Q2 C7Q H7Q3 109.5 . . ? C2Q1 C1Q1 C6Q1 120.0 . . ? C2Q1 C1Q1 C7Q1 104.0(13) . . ? C6Q1 C1Q1 C7Q1 108.5(13) . . ? C1Q1 C2Q1 H2Q1 120.0 . . ? C3Q1 C2Q1 C1Q1 120.0 . . ? C3Q1 C2Q1 H2Q1 120.0 . . ? C2Q1 C3Q1 H3Q1 120.0 . . ? C2Q1 C3Q1 C4Q1 120.0 . . ? C4Q1 C3Q1 H3Q1 120.0 . . ? C3Q1 C4Q1 H4Q1 120.0 . . ? C5Q1 C4Q1 C3Q1 120.0 . . ? C5Q1 C4Q1 H4Q1 120.0 . . ? C4Q1 C5Q1 H5Q1 120.0 . . ? C6Q1 C5Q1 C4Q1 120.0 . . ? C6Q1 C5Q1 H5Q1 120.0 . . ? C1Q1 C6Q1 H6Q1 120.0 . . ? C5Q1 C6Q1 C1Q1 120.0 . . ? C5Q1 C6Q1 H6Q1 120.0 . . ? C1Q1 C7Q1 H7Q4 111.2 . . ? C1Q1 C7Q1 H7Q5 83.5 . . ? C1Q1 C7Q1 H7Q6 129.6 . . ? H7Q4 C7Q1 H7Q5 109.5 . . ? H7Q4 C7Q1 H7Q6 109.5 . . ? H7Q5 C7Q1 H7Q6 109.5 . . ? C2R C1R C6R 120.0 . . ? C7R C1R C2R 129.7(15) . . ? C7R C1R C6R 108.0(15) . . ? C1R C2R H2R 120.0 . . ? C3R C2R C1R 120.0 . . ? C3R C2R H2R 120.0 . . ? C2R C3R H3R 120.0 . . ? C2R C3R C4R 120.0 . . ? C4R C3R H3R 120.0 . . ? C3R C4R H4R 120.0 . . ? C5R C4R C3R 120.0 . . ? C5R C4R H4R 120.0 . . ? C4R C5R H5R 120.0 . . ? C4R C5R C6R 120.0 . . ? C6R C5R H5R 120.0 . . ? C1R C6R H6R 120.0 . . ? C5R C6R C1R 120.0 . . ? C5R C6R H6R 120.0 . . ? C1R C7R H7R1 108.0 . . ? C1R C7R H7R2 108.4 . . ? C1R C7R H7R3 111.9 . . ? H7R1 C7R H7R2 109.5 . . ? H7R1 C7R H7R3 109.5 . . ? H7R2 C7R H7R3 109.5 . . ? C2S C1S C6S 120.0 . . ? C2S C1S C7S 116.6(12) . . ? C6S C1S C7S 114.5(13) . . ? C1S C2S H2S 120.0 . . ? C1S C2S C3S 120.0 . . ? C3S C2S H2S 120.0 . . ? C2S C3S H3S 120.0 . . ? C4S C3S C2S 120.0 . . ? C4S C3S H3S 120.0 . . ? C3S C4S H4S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C4S C5S H5S 120.0 . . ? C4S C5S C6S 120.0 . . ? C6S C5S H5S 120.0 . . ? C1S C6S H6S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C7S H7S1 104.9 . . ? C1S C7S H7S2 103.3 . . ? C1S C7S H7S3 119.8 . . ? H7S1 C7S H7S2 109.5 . . ? H7S1 C7S H7S3 109.5 . . ? H7S2 C7S H7S3 109.5 . . ? 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 C1A C2A 1.374(6) . ? C1A C3A 1.500(6) . ? C1A C2D 1.445(7) . ? C2A C4A 1.481(7) . ? C2A C1B 1.470(6) . ? C3A C5A 1.401(6) . ? C3A C11A 1.407(7) . ? C4A C10A 1.371(7) . ? C4A C11A 1.408(6) . ? C5A H5A 0.9500 . ? C5A C6A 1.405(7) . ? C6A H6A 0.9500 . ? C6A C7A 1.378(7) . ? C7A C12A 1.441(6) . ? C7A C13A 1.474(7) . ? C8A C9A 1.413(6) . ? C8A C12A 1.415(7) . ? C8A C20A 1.457(6) . ? C9A H9A 0.9500 . ? C9A C10A 1.420(7) . ? C10A H10A 0.9500 . ? C11A C12A 1.359(6) . ? C13A C14A 1.390(6) . ? C13A C21A 1.437(7) . ? C14A H14A 0.9500 . ? C14A C15A 1.395(7) . ? C15A H15A 0.9500 . ? C15A C16A 1.357(8) . ? C16A C22A 1.421(7) . ? C16A C23A 1.460(7) . ? C17A C18A 1.357(6) . ? C17A C22A 1.414(7) . ? C17A C24A 1.494(7) . ? C18A H18A 0.9500 . ? C18A C19A 1.398(6) . ? C19A H19A 0.9500 . ? C19A C20A 1.384(7) . ? C20A C21A 1.446(6) . ? C21A C22A 1.409(7) . ? C23A O1A 1.221(6) . ? C23A N1A 1.385(7) . ? C24A O2A 1.199(6) . ? C24A N1A 1.398(6) . ? N1A C25A 1.467(6) . ? C25A C26A 1.389(8) . ? C25A C30A 1.399(8) . ? C26A C27A 1.398(7) . ? C26A C31A 1.530(8) . ? C27A H27A 0.9500 . ? C27A C28A 1.359(9) . ? C28A H28A 0.9500 . ? C28A C29A 1.366(9) . ? C29A H29A 0.9500 . ? C29A C30A 1.397(8) . ? C30A C34A 1.501(9) . ? C31A H31A 1.0000 . ? C31A C32A 1.471(9) . ? C31A C33A 1.527(10) . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C33A H33A 0.9800 . ? C33A H33B 0.9800 . ? C33A H33C 0.9800 . ? C34A H34A 1.0000 . ? C34A C35A 1.552(10) . ? C34A C36A 1.517(9) . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C1B C2B 1.413(6) . ? C1B C3B 1.461(6) . ? C2B C4B 1.468(6) . ? C2B C1C 1.435(6) . ? C3B C5B 1.399(6) . ? C3B C11B 1.401(6) . ? C4B C10B 1.383(6) . ? C4B C11B 1.389(6) . ? C5B H5B 0.9500 . ? C5B C6B 1.402(6) . ? C6B H6B 0.9500 . ? C6B C7B 1.381(6) . ? C7B C12B 1.424(6) . ? C7B C13B 1.461(6) . ? C8B C9B 1.393(6) . ? C8B C12B 1.439(6) . ? C8B C20B 1.459(6) . ? C9B H9B 0.9500 . ? C9B C10B 1.417(6) . ? C10B H10B 0.9500 . ? C11B C12B 1.392(6) . ? C13B C14B 1.388(6) . ? C13B C21B 1.446(6) . ? C14B H14B 0.9500 . ? C14B C15B 1.386(6) . ? C15B H15B 0.9500 . ? C15B C16B 1.388(6) . ? C16B C22B 1.409(6) . ? C16B C23B 1.474(6) . ? C17B C18B 1.385(6) . ? C17B C22B 1.389(6) . ? C17B C24B 1.479(6) . ? C18B H18B 0.9500 . ? C18B C19B 1.395(6) . ? C19B H19B 0.9500 . ? C19B C20B 1.386(6) . ? C20B C21B 1.422(6) . ? C21B C22B 1.435(6) . ? C23B O1B 1.225(6) . ? C23B N1B 1.408(6) . ? C24B O2B 1.217(5) . ? C24B N1B 1.396(6) . ? N1B C25B 1.462(6) . ? C25B C26B 1.376(8) . ? C25B C30B 1.417(8) . ? C26B C27B 1.406(7) . ? C26B C31B 1.508(9) . ? C27B H27B 0.9500 . ? C27B C28B 1.384(9) . ? C28B H28B 0.9500 . ? C28B C29B 1.397(9) . ? C29B H29B 0.9500 . ? C29B C30B 1.386(7) . ? C30B C34B 1.483(8) . ? C31B H31B 1.0000 . ? C31B C32B 1.551(9) . ? C31B C33B 1.541(9) . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C33B H33D 0.9800 . ? C33B H33E 0.9800 . ? C33B H33F 0.9800 . ? C34B H34B 1.0000 . ? C34B C35B 1.524(8) . ? C34B C36B 1.567(7) . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C1C C2C 1.388(6) . ? C1C C3C 1.487(6) . ? C2C C4C 1.482(6) . ? C2C C1D 1.450(6) . ? C3C C5C 1.391(6) . ? C3C C11C 1.417(6) . ? C4C C10C 1.374(6) . ? C4C C11C 1.409(6) . ? C5C H5C 0.9500 . ? C5C C6C 1.418(6) . ? C6C H6C 0.9500 . ? C6C C7C 1.396(6) . ? C7C C12C 1.428(6) . ? C7C C13C 1.470(6) . ? C8C C9C 1.405(6) . ? C8C C12C 1.412(6) . ? C8C C20C 1.458(6) . ? C9C H9C 0.9500 . ? C9C C10C 1.402(6) . ? C10C H10C 0.9500 . ? C11C C12C 1.389(6) . ? C13C C14C 1.386(7) . ? C13C C21C 1.427(6) . ? C14C H14C 0.9500 . ? C14C C15C 1.381(7) . ? C15C H15C 0.9500 . ? C15C C16C 1.370(7) . ? C16C C22C 1.415(7) . ? C16C C23C 1.481(7) . ? C17C C18C 1.379(7) . ? C17C C22C 1.401(7) . ? C17C C24C 1.464(6) . ? C18C H18C 0.9500 . ? C18C C19C 1.394(6) . ? C19C H19C 0.9500 . ? C19C C20C 1.391(6) . ? C20C C21C 1.438(6) . ? C21C C22C 1.424(6) . ? C23C O1C 1.223(6) . ? C23C N1C 1.411(7) . ? C24C O2C 1.208(6) . ? C24C N1C 1.397(6) . ? N1C C25C 1.450(6) . ? C25C C26C 1.395(7) . ? C25C C30C 1.399(7) . ? C26C C27C 1.394(7) . ? C26C C31C 1.509(8) . ? C27C H27C 0.9500 . ? C27C C28C 1.376(8) . ? C28C H28C 0.9500 . ? C28C C29C 1.373(7) . ? C29C H29C 0.9500 . ? C29C C30C 1.395(7) . ? C30C C34C 1.544(7) . ? C31C H31C 1.0000 . ? C31C C32C 1.558(11) . ? C31C C33C 1.512(9) . ? C32C H32G 0.9800 . ? C32C H32H 0.9800 . ? C32C H32I 0.9800 . ? C33C H33G 0.9800 . ? C33C H33H 0.9800 . ? C33C H33I 0.9800 . ? C34C H34C 1.0000 . ? C34C C35C 1.471(8) . ? C34C C36C 1.537(8) . ? C35C H35G 0.9800 . ? C35C H35H 0.9800 . ? C35C H35I 0.9800 . ? C36C H36G 0.9800 . ? C36C H36H 0.9800 . ? C36C H36I 0.9800 . ? C1D C2D 1.371(6) . ? C1D C3D 1.484(7) . ? C2D C4D 1.462(7) . ? C3D C5D 1.350(6) . ? C3D C11D 1.415(6) . ? C4D C10D 1.398(6) . ? C4D C11D 1.413(7) . ? C5D H5D 0.9500 . ? C5D C6D 1.409(7) . ? C6D H6D 0.9500 . ? C6D C7D 1.385(6) . ? C7D C12D 1.433(6) . ? C7D C13D 1.446(7) . ? C8D C9D 1.416(7) . ? C8D C12D 1.414(6) . ? C8D C20D 1.462(7) . ? C9D H9D 0.9500 . ? C9D C10D 1.387(7) . ? C10D H10D 0.9500 . ? C11D C12D 1.370(7) . ? C13D C14D 1.390(7) . ? C13D C21D 1.453(6) . ? C14D H14D 0.9500 . ? C14D C15D 1.363(7) . ? C15D H15D 0.9500 . ? C15D C16D 1.401(6) . ? C16D C22D 1.416(6) . ? C16D C23D 1.455(7) . ? C17D C18D 1.359(7) . ? C17D C22D 1.426(6) . ? C17D C24D 1.467(7) . ? C18D H18D 0.9500 . ? C18D C19D 1.392(7) . ? C19D H19D 0.9500 . ? C19D C20D 1.388(6) . ? C20D C21D 1.434(7) . ? C21D C22D 1.393(7) . ? C23D O1D 1.215(6) . ? C23D N1D 1.402(6) . ? C24D O2D 1.213(5) . ? C24D N1D 1.409(6) . ? N1D C25D 1.438(6) . ? C25D C26D 1.415(7) . ? C25D C30D 1.376(7) . ? C26D C27D 1.385(8) . ? C26D C31D 1.506(8) . ? C27D H27D 0.9500 . ? C27D C28D 1.365(8) . ? C28D H28D 0.9500 . ? C28D C29D 1.392(7) . ? C29D H29D 0.9500 . ? C29D C30D 1.393(7) . ? C30D C34D 1.528(7) . ? C31D H31D 1.0000 . ? C31D C32D 1.531(8) . ? C31D C33D 1.541(8) . ? C32D H32J 0.9800 . ? C32D H32K 0.9800 . ? C32D H32L 0.9800 . ? C33D H33J 0.9800 . ? C33D H33K 0.9800 . ? C33D H33L 0.9800 . ? C34D H34D 1.0000 . ? C34D C35D 1.491(7) . ? C34D C36D 1.539(8) . ? C35D H35J 0.9800 . ? C35D H35K 0.9800 . ? C35D H35L 0.9800 . ? C36D H36J 0.9800 . ? C36D H36K 0.9800 . ? C36D H36L 0.9800 . ? C1E C2E 1.3900 . ? C1E C6E 1.3900 . ? C1E C7E 1.482(8) . ? C2E H2E 0.9500 . ? C2E C3E 1.3900 . ? C3E H3E 0.9500 . ? C3E C4E 1.3900 . ? C4E H4E 0.9500 . ? C4E C5E 1.3900 . ? C5E H5E 0.9500 . ? C5E C6E 1.3900 . ? C6E H6E 0.9500 . ? C7E H7E1 0.9805 . ? C7E H7E2 0.9814 . ? C7E H7E3 0.9810 . ? C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C1F C7F 1.450(7) . ? C2F H2F 0.9500 . ? C2F C3F 1.3900 . ? C3F H3F 0.9500 . ? C3F C4F 1.3900 . ? C4F H4F 0.9500 . ? C4F C5F 1.3900 . ? C5F H5F 0.9500 . ? C5F C6F 1.3900 . ? C6F H6F 0.9500 . ? C7F H7F1 0.9818 . ? C7F H7F2 0.9807 . ? C7F H7F3 0.9804 . ? C1G C2G 1.3900 . ? C1G C6G 1.3900 . ? C1G C7G 1.487(11) . ? C2G H2G 0.9500 . ? C2G C3G 1.3900 . ? C3G H3G 0.9500 . ? C3G C4G 1.3900 . ? C4G H4G 0.9500 . ? C4G C5G 1.3900 . ? C5G H5G 0.9500 . ? C5G C6G 1.3900 . ? C6G H6G 0.9500 . ? C7G H7G1 0.9807 . ? C7G H7G2 0.9802 . ? C7G H7G3 0.9816 . ? C1H C2H 1.3900 . ? C1H C6H 1.3900 . ? C1H C7H 1.179(18) . ? C2H H2H 0.9500 . ? C2H C3H 1.3900 . ? C3H H3H 0.9500 . ? C3H C4H 1.3900 . ? C4H H4H 0.9500 . ? C4H C5H 1.3900 . ? C5H H5H 0.9500 . ? C5H C6H 1.3900 . ? C6H H6H 0.9500 . ? C7H H7H1 0.9800 . ? C7H H7H2 0.9800 . ? C7H H7H3 0.9800 . ? C1H1 C2H1 1.3900 . ? C1H1 C6H1 1.3900 . ? C1H1 C7H1 1.51(2) . ? C2H1 H2H1 0.9500 . ? C2H1 C3H1 1.3900 . ? C3H1 H3H1 0.9500 . ? C3H1 C4H1 1.3900 . ? C4H1 H4H1 0.9500 . ? C4H1 C5H1 1.3900 . ? C5H1 H5H1 0.9500 . ? C5H1 C6H1 1.3900 . ? C6H1 H6H1 0.9500 . ? C7H1 H7H4 0.9800 . ? C7H1 H7H5 0.9800 . ? C7H1 H7H6 0.9800 . ? C1I C2I 1.3900 . ? C1I C6I 1.3900 . ? C1I C7I 1.397(15) . ? C2I H2I 0.9500 . ? C2I C3I 1.3900 . ? C3I H3I 0.9500 . ? C3I C4I 1.3900 . ? C4I H4I 0.9500 . ? C4I C5I 1.3900 . ? C5I H5I 0.9500 . ? C5I C6I 1.3900 . ? C6I H6I 0.9500 . ? C7I H7I1 0.9800 . ? C7I H7I2 0.9800 . ? C7I H7I3 0.9800 . ? C1I1 C2I1 1.3900 . ? C1I1 C6I1 1.3900 . ? C1I1 C7I1 1.49(2) . ? C2I1 H2I1 0.9500 . ? C2I1 C3I1 1.3900 . ? C3I1 H3I1 0.9500 . ? C3I1 C4I1 1.3900 . ? C4I1 H4I1 0.9500 . ? C4I1 C5I1 1.3900 . ? C5I1 H5I1 0.9500 . ? C5I1 C6I1 1.3900 . ? C6I1 H6I1 0.9500 . ? C7I1 H7I4 0.9800 . ? C7I1 H7I5 0.9800 . ? C7I1 H7I6 0.9799 . ? C1J C2J 1.3900 . ? C1J C6J 1.3900 . ? C1J C7J 1.430(10) . ? C2J H2J 0.9500 . ? C2J C3J 1.3900 . ? C3J H3J 0.9500 . ? C3J C4J 1.3900 . ? C4J H4J 0.9500 . ? C4J C5J 1.3900 . ? C5J H5J 0.9500 . ? C5J C6J 1.3900 . ? C6J H6J 0.9500 . ? C7J H7J1 0.9806 . ? C7J H7J2 0.9808 . ? C7J H7J3 0.9803 . ? C1K C2K 1.3900 . ? C1K C6K 1.3900 . ? C1K C7K 1.531(11) . ? C2K H2K 0.9500 . ? C2K C3K 1.3900 . ? C3K H3K 0.9500 . ? C3K C4K 1.3900 . ? C4K H4K 0.9500 . ? C4K C5K 1.3900 . ? C5K H5K 0.9500 . ? C5K C6K 1.3900 . ? C6K H6K 0.9500 . ? C7K H7K1 0.9799 . ? C7K H7K2 0.9800 . ? C7K H7K3 0.9801 . ? C1K1 C2K1 1.3900 . ? C1K1 C6K1 1.3900 . ? C1K1 C7K1 1.58(3) . ? C2K1 H2K1 0.9500 . ? C2K1 C3K1 1.3900 . ? C3K1 H3K1 0.9500 . ? C3K1 C4K1 1.3900 . ? C4K1 H4K1 0.9500 . ? C4K1 C5K1 1.3900 . ? C5K1 H5K1 0.9500 . ? C5K1 C6K1 1.3900 . ? C6K1 H6K1 0.9500 . ? C7K1 H7K4 0.9800 . ? C7K1 H7K5 0.9800 . ? C7K1 H7K6 0.9800 . ? C1L C2L 1.3900 . ? C1L C6L 1.3900 . ? C1L C7L 1.41(2) . ? C2L H2L 0.9500 . ? C2L C3L 1.3900 . ? C3L H3L 0.9500 . ? C3L C4L 1.3900 . ? C4L H4L 0.9500 . ? C4L C5L 1.3900 . ? C5L H5L 0.9500 . ? C5L C6L 1.3900 . ? C6L H6L 0.9500 . ? C7L H7L1 0.9800 . ? C7L H7L2 0.9800 . ? C7L H7L3 0.9800 . ? C1L1 C2L1 1.3900 . ? C1L1 C6L1 1.3900 . ? C1L1 C7L1 1.38(2) . ? C2L1 H2L1 0.9500 . ? C2L1 C3L1 1.3900 . ? C3L1 H3L1 0.9500 . ? C3L1 C4L1 1.3900 . ? C4L1 H4L1 0.9500 . ? C4L1 C5L1 1.3900 . ? C5L1 H5L1 0.9500 . ? C5L1 C6L1 1.3900 . ? C6L1 H6L1 0.9500 . ? C7L1 H7L4 0.9801 . ? C7L1 H7L5 0.9798 . ? C7L1 H7L6 0.9800 . ? C1M C2M 1.3900 . ? C1M C6M 1.3900 . ? C1M C7M 1.451(16) . ? C2M H2M 0.9500 . ? C2M C3M 1.3900 . ? C3M H3M 0.9500 . ? C3M C4M 1.3900 . ? C4M H4M 0.9500 . ? C4M C5M 1.3900 . ? C5M H5M 0.9500 . ? C5M C6M 1.3900 . ? C6M H6M 0.9500 . ? C7M H7M1 0.9800 . ? C7M H7M2 0.9800 . ? C7M H7M3 0.9800 . ? C1M1 C2M1 1.3900 . ? C1M1 C6M1 1.3900 . ? C1M1 C7M1 1.44(2) . ? C2M1 H2M1 0.9500 . ? C2M1 C3M1 1.3900 . ? C3M1 H3M1 0.9500 . ? C3M1 C4M1 1.3900 . ? C4M1 H4M1 0.9500 . ? C4M1 C5M1 1.3900 . ? C5M1 H5M1 0.9500 . ? C5M1 C6M1 1.3900 . ? C6M1 H6M1 0.9500 . ? C7M1 H7M4 0.9800 . ? C7M1 H7M5 0.9800 . ? C7M1 H7M6 0.9801 . ? C1N C2N 1.3900 . ? C1N C6N 1.3900 . ? C1N C7N 1.515(11) . ? C2N H2N 0.9500 . ? C2N C3N 1.3900 . ? C3N H3N 0.9500 . ? C3N C4N 1.3900 . ? C4N H4N 0.9500 . ? C4N C5N 1.3900 . ? C5N H5N 0.9500 . ? C5N C6N 1.3900 . ? C6N H6N 0.9500 . ? C7N H7N1 0.9800 . ? C7N H7N2 0.9801 . ? C7N H7N3 0.9801 . ? C1N1 C2N1 1.3900 . ? C1N1 C6N1 1.3900 . ? C1N1 C7N1 1.480(12) . ? C2N1 H2N1 0.9500 . ? C2N1 C3N1 1.3900 . ? C2N1 C7N1 1.57(3) . ? C3N1 H3N1 0.9500 . ? C3N1 C4N1 1.3900 . ? C4N1 H4N1 0.9500 . ? C4N1 C5N1 1.3900 . ? C5N1 H5N1 0.9500 . ? C5N1 C6N1 1.3900 . ? C6N1 H6N1 0.9500 . ? C7N1 H7N4 0.9800 . ? C7N1 H7N5 0.9800 . ? C7N1 H7N6 0.9800 . ? C1O C2O 1.3900 . ? C1O C6O 1.3900 . ? C1O C7O 1.502(12) . ? C2O H2O 0.9500 . ? C2O C3O 1.3900 . ? C3O H3O 0.9500 . ? C3O C4O 1.3900 . ? C4O H4O 0.9500 . ? C4O C5O 1.3900 . ? C5O H5O 0.9500 . ? C5O C6O 1.3900 . ? C6O H6O 0.9500 . ? C7O H7O1 0.9800 . ? C7O H7O2 0.9800 . ? C7O H7O3 0.9800 . ? C1O1 C2O1 1.3900 . ? C1O1 C6O1 1.3900 . ? C1O1 C7O1 1.494(12) . ? C2O1 H2O1 0.9500 . ? C2O1 C3O1 1.3900 . ? C3O1 H3O1 0.9500 . ? C3O1 C4O1 1.3900 . ? C4O1 H4O1 0.9500 . ? C4O1 C5O1 1.3900 . ? C5O1 H5O1 0.9500 . ? C5O1 C6O1 1.3900 . ? C6O1 H6O1 0.9500 . ? C7O1 H7O4 0.9799 . ? C7O1 H7O5 0.9800 . ? C7O1 H7O6 0.9800 . ? C1P C2P 1.3900 . ? C1P C6P 1.3900 . ? C1P C7P 1.550(12) . ? C2P H2P 0.9500 . ? C2P C3P 1.3900 . ? C3P H3P 0.9500 . ? C3P C4P 1.3900 . ? C4P H4P 0.9500 . ? C4P C5P 1.3900 . ? C5P H5P 0.9500 . ? C5P C6P 1.3900 . ? C6P H6P 0.9500 . ? C7P H7P1 0.9800 . ? C7P H7P2 0.9800 . ? C7P H7P3 0.9800 . ? C1P1 C2P1 1.3900 . ? C1P1 C6P1 1.3900 . ? C1P1 C7P1 1.540(12) . ? C2P1 H2P1 0.9500 . ? C2P1 C3P1 1.3900 . ? C3P1 H3P1 0.9500 . ? C3P1 C4P1 1.3900 . ? C4P1 H4P1 0.9500 . ? C4P1 C5P1 1.3900 . ? C5P1 H5P1 0.9500 . ? C5P1 C6P1 1.3900 . ? C6P1 H6P1 0.9500 . ? C7P1 H7P4 0.9800 . ? C7P1 H7P5 0.9800 . ? C7P1 H7P6 0.9800 . ? C1Q C2Q 1.3900 . ? C1Q C6Q 1.3900 . ? C1Q C7Q 1.524(11) . ? C2Q H2Q 0.9500 . ? C2Q C3Q 1.3900 . ? C3Q H3Q 0.9500 . ? C3Q C4Q 1.3900 . ? C4Q H4Q 0.9500 . ? C4Q C5Q 1.3900 . ? C5Q H5Q 0.9500 . ? C5Q C6Q 1.3900 . ? C6Q H6Q 0.9500 . ? C7Q H7Q1 0.9800 . ? C7Q H7Q2 0.9800 . ? C7Q H7Q3 0.9801 . ? C1Q1 C2Q1 1.3900 . ? C1Q1 C6Q1 1.3900 . ? C1Q1 C7Q1 1.554(11) . ? C2Q1 H2Q1 0.9500 . ? C2Q1 C3Q1 1.3900 . ? C3Q1 H3Q1 0.9500 . ? C3Q1 C4Q1 1.3900 . ? C4Q1 H4Q1 0.9500 . ? C4Q1 C5Q1 1.3900 . ? C5Q1 H5Q1 0.9500 . ? C5Q1 C6Q1 1.3900 . ? C6Q1 H6Q1 0.9500 . ? C7Q1 H7Q4 0.9800 . ? C7Q1 H7Q5 0.9800 . ? C7Q1 H7Q6 0.9800 . ? C1R C2R 1.3900 . ? C1R C6R 1.3900 . ? C1R C7R 1.31(2) . ? C2R H2R 0.9500 . ? C2R C3R 1.3900 . ? C3R H3R 0.9500 . ? C3R C4R 1.3900 . ? C4R H4R 0.9500 . ? C4R C5R 1.3900 . ? C5R H5R 0.9500 . ? C5R C6R 1.3900 . ? C6R H6R 0.9500 . ? C7R H7R1 0.9800 . ? C7R H7R2 0.9800 . ? C7R H7R3 0.9800 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S C7S 1.491(11) . ? C2S H2S 0.9500 . ? C2S C3S 1.3900 . ? C3S H3S 0.9500 . ? C3S C4S 1.3900 . ? C4S H4S 0.9500 . ? C4S C5S 1.3900 . ? C5S H5S 0.9500 . ? C5S C6S 1.3900 . ? C6S H6S 0.9500 . ? C7S H7S1 0.9800 . ? C7S H7S2 0.9800 . ? C7S H7S3 0.9800 . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.61462 2 0.38538