#------------------------------------------------------------------------------ #$Date: 2024-11-23 01:10:02 +0200 (Sat, 23 Nov 2024) $ #$Revision: 296073 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573256.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_1573256 loop_ _publ_author_name 'Li, Yu-Qing' 'Zhao, He' 'Han, Ermeng' 'Jiang, Zhiyuan' 'Bai, Qixia' 'Guan, Yuming' 'Zhang, Zhe' 'Wu, Tun' 'Wang, Pingshan' _publ_section_title ; Dynamic selection in metallo-organic cube CdⅡ8L4 conformations induced by perfluorooctanoate encapsulation ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07105K _journal_year 2024 _chemical_formula_moiety '2(C380 H282 Cd8 N48 O8)' _chemical_formula_sum 'C760 H564 Cd16 N96 O16' _chemical_formula_weight 13095.44 _space_group_crystal_system orthorhombic _space_group_IT_number 68 _space_group_name_Hall '-C 2a 2ac' _space_group_name_H-M_alt 'C c c a :2' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-09-25 _audit_creation_method ; Olex2 1.5-alpha (compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383) ; _audit_update_record ; 2024-10-09 deposited with the CCDC. 2024-11-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 28.333(3) _cell_length_b 43.635(4) _cell_length_c 40.669(4) _cell_measurement_reflns_used 9966 _cell_measurement_temperature 101.00 _cell_measurement_theta_max 31.916 _cell_measurement_theta_min 2.488 _cell_volume 50280(9) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 101.00 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0839 _diffrn_reflns_av_unetI/netI 0.0415 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 128000 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 34.144 _diffrn_reflns_theta_max 34.144 _diffrn_reflns_theta_min 1.873 _diffrn_source_current 2.86 _diffrn_source_power 0.20005699999999998 _diffrn_source_voltage 69.95 _exptl_absorpt_coefficient_mu 2.033 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_correction_T_min 0.35 _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.865 _exptl_crystal_description block _exptl_crystal_F_000 13384 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.646 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.136 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.826 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 911 _refine_ls_number_reflns 7640 _refine_ls_number_restraints 930 _refine_ls_restrained_S_all 1.732 _refine_ls_R_factor_all 0.1581 _refine_ls_R_factor_gt 0.1346 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3925 _refine_ls_wR_factor_ref 0.4217 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5350 _reflns_number_total 7640 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07105k2.cif _cod_data_source_block t _cod_original_sg_symbol_Hall '-C 2b 2bc' _cod_original_sg_symbol_H-M 'C c c e' _cod_database_code 1573256 _shelx_shelxl_version_number 2018/3 _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 0.792 _shelx_estimated_absorpt_t_min 0.652 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C03V-C05P 1.54 with sigma of 0.001 C04X-C07E 1.54 with sigma of 0.001 C03N-C01I 1.54 with sigma of 0.001 C00V-C016 1.54 with sigma of 0.001 C03J-C04G 1.54 with sigma of 0.001 H06P-H07C 1.9 with sigma of 0.001 3. Uiso/Uaniso restraints and constraints O063 \\sim C074 \\sim C062 \\sim C06V \\sim C04D \\sim C071 \\sim C05Z \\sim C06P: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C48 \\sim N04S \\sim C07G \\sim C21 \\sim C1 \\sim C084: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C068 \\sim C05S \\sim C01Y \\sim C033 \\sim N00X \\sim C01W: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A N00L \\sim C03J \\sim C03R \\sim C02U \\sim C00N \\sim C01M: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 4. Rigid body (RIGU) restrains C074, O063, C062, C06P, C05Z, C04D, C06V, C071, C056, C04B, C04E, N1, C04X, C04R with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C034, C04L, C05E, C04G, N00U, C039, C046, C052, C06B, C06K, C06F, N01Q, C03J, C03R, C02U, C00N, C01M, N00L with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C01B, C01N, C016, C00W, C00V, C00Y, C02C, C010, C00M, C01D, C01Z, C03X, C061, N00S, C02K, C03N, C013, N04S, C48, C084, C1, C21, C07G, C01I, N00Q, C02D, C03H, C01V, C041, C055 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C02R, C013, C01F, C050, C01Y, C033, N00X, C01W, C05S, C068, C01K, C01R, C02P, C02B, C02G, C02S with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C02J, C02F, C026, C04P, C03V with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C56, C07I, C05P, C07W, C05H, C04N with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C01T, C029, C04Z, C04W, C03D, C030 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 N05A, C06J, C058, C05M, C06U, C07E with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 Cd01, N6, N00I, N00C with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 C03I, C04K, C049, C02Y, C02E, C03O, O009, C04T with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 5. Others Fixed Sof: H02A(0.5) H02B(0.5) 6.a Secondary CH2 refined with riding coordinates: C04W(H04A,H04C), C56(H56A,H56B), C02R(H02A,H02B) 6.b Aromatic/amide H refined with riding coordinates: C04R(H04R), C04B(H04B), C01M(H01M), C02U(H02U), C03R(H03R), C06J(H06J), C058(H058), C05M(H05M), C06U(H06U), C01T(H01T), C03D(H03D), C04P(H04P), C02F(H02F), C00M(H00M), C02K(H02K), C03X(H03X), C00W(H00W), C00Y(H00Y), C01D(H01D), C034(H034), C05E(H05E), C084(H084), C1(H1), C21(H21), C07G(H07G), C01V(H01V), C03H(H03H), C02D(H02D), C01N(H01N), C06F(H06F), C06K(H06K), C06B(H06B), C052(H052), C01R(H01R), C068(H068), C05S(H05S), C033(H033), C02C(H02C), C03O(H03O), C02Y(H02Y), C049(H049), C03I(H03I), C02G(H02G), C02P(H02P), C02S(H02S), C06V(H06V), C071(H071), C06P(H06P), C05Z(H05Z), C04N(H04N), C05H(H05H), C050(H050) 6.c Fitted hexagon refined as free rotating group: N1(C04X,C04R,C056,C04B,C04E), N00L(C01M,C00N,C02U,C03R,C03J), N05A(C06J,C058, C05M,C06U,C07E), C48(C084,C1,C21,C07G,N04S), C046(N01Q,C06F,C06K,C06B,C052), C01W(C068,C05S,C01Y,C033,N00X), C03O(C02E,C02Y,C049,C04K,C03I), C04D(C06V,C071, C062,C06P,C05Z) 6.d Idealised Me refined as rotating group: C04T(H04D,H04E,H04F), C04Z(H04G,H04H,H04I), C055(H05A,H05B,H05C), C074(H07A, H07B,H07C), C07W(H07D,H07E,H07F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL t C 1 2/c 1 R = 0.16 New:Ccca t.res created by SHELXL-2018/3 at 19:09:32 on 25-Sep-2024 CELL 1.34139 28.333 43.635 40.669 90 90 90 ZERR 2 0.003 0.004 0.004 0 0 0 LATT 7 SYMM -X,0.5-Y,+Z SYMM +X,0.5-Y,0.5-Z SYMM -X,+Y,0.5-Z SFAC C H Cd N O DISP C 0.0137 0.0067 57.1 DISP Cd 0.1061 3.6794 28360.2 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 UNIT 1520 1128 32 192 32 RIGU 0.001 0.002 C074 O063 C062 C06P C05Z C04D C06V C071 C056 C04B C04E N1 = C04X C04R SIMU 0.001 0.002 2 O063 C074 C062 C06V C04D C071 C05Z C06P RIGU 0.001 0.002 C034 C04L C05E C04G N00U C039 C046 C052 C06B C06K C06F = N01Q C03J C03R C02U C00N C01M N00L RIGU 0.001 0.002 C01B C01N C016 C00W C00V C00Y C02C C010 C00M C01D C01Z = C03X C061 N00S C02K C03N C013 N04S C48 C084 C1 C21 C07G C01I N00Q C02D C03H = C01V C041 C055 RIGU 0.001 0.002 C02R C013 C01F C050 C01Y C033 N00X C01W C05S C068 C01K = C01R C02P C02B C02G C02S RIGU 0.001 0.002 C02J C02F C026 C04P C03V RIGU 0.001 0.002 C56 C07I C05P C07W C05H C04N RIGU 0.001 0.002 C01T C029 C04Z C04W C03D C030 RIGU 0.001 0.002 N05A C06J C058 C05M C06U C07E RIGU 0.001 0.002 Cd01 N6 N00I N00C RIGU 0.001 0.002 C03I C04K C049 C02Y C02E C03O O009 C04T SIMU 0.001 0.002 2 C48 N04S C07G C21 C1 C084 SIMU 0.001 0.002 2 C068 C05S C01Y C033 N00X C01W SIMU 0.001 0.002 2 N00L C03J C03R C02U C00N C01M DFIX 1.54 0.001 C03V C05P DFIX 1.54 0.001 C04X C07E DFIX 1.54 0.001 C03N C01I DFIX 1.54 0.001 C00V C016 DFIX 1.54 0.001 C03J C04G DFIX 1.9 0.001 H06P H07c L.S. 10 PLAN 8 SIZE 0.2 0.12 0.23 TEMP -172 CONF MORE -1 ABIN fmap 2 acta BOND $H OMIT 2 14 3 OMIT 0 12 4 OMIT 7 5 18 OMIT 6 0 4 OMIT 8 0 8 OMIT 1 7 4 OMIT 9 9 1 OMIT 9 3 6 OMIT 4 2 2 OMIT 1 23 11 OMIT 12 4 0 OMIT 2 4 7 OMIT 0 8 18 OMIT 2 6 13 OMIT 4 2 16 OMIT 3 1 5 OMIT 5 5 2 OMIT 1 13 1 OMIT 11 3 4 OMIT 1 5 4 OMIT 8 6 8 OMIT 8 6 2 OMIT 2 16 7 OMIT 3 7 9 OMIT 4 12 26 OMIT 6 2 0 OMIT 7 19 3 OMIT 6 0 0 OMIT 6 2 8 OMIT 1 15 7 OMIT 1 5 19 OMIT 4 4 8 OMIT 2 8 7 OMIT 10 8 0 OMIT 2 8 10 OMIT 8 6 5 OMIT 5 17 5 OMIT 4 8 5 OMIT 4 10 1 OMIT 2 4 6 OMIT 12 2 8 OMIT 2 8 3 OMIT 4 12 11 OMIT 4 8 10 OMIT 6 16 4 REM REM REM WGHT 0.200000 FVAR 0.05249 CD01 3 0.525267 0.596030 0.454722 11.00000 0.20123 0.09434 = 0.07487 0.02274 -0.04476 -0.01361 CD03 3 0.771454 0.608339 0.235568 11.00000 0.20070 0.11686 = 0.13657 -0.00499 0.04821 0.03695 O009 5 0.776206 0.609843 0.650605 11.00000 0.17789 0.12353 = 0.10113 0.03212 -0.04022 -0.01235 O063 5 1.017399 0.634805 0.037642 11.00000 0.25569 0.16952 = 0.16571 -0.00461 0.09106 0.03049 AFIX 66 N1 4 0.827207 0.617164 0.194495 11.00000 0.12311 0.11944 = 0.10677 -0.01764 -0.00724 0.01356 C04X 1 0.859758 0.594027 0.188357 11.00000 0.13899 0.12150 = 0.10984 -0.01617 0.00386 0.01980 C04R 1 0.891887 0.597061 0.162734 11.00000 0.17869 0.11685 = 0.14126 -0.01970 0.03932 0.01801 AFIX 43 H04R 2 0.914134 0.581248 0.158539 11.00000 -1.20000 AFIX 65 C056 1 0.891465 0.623230 0.143248 11.00000 0.21175 0.13615 = 0.14404 -0.00498 0.05782 0.03541 C04B 1 0.858914 0.646367 0.149385 11.00000 0.17394 0.11419 = 0.13144 -0.01948 0.02707 0.00939 AFIX 43 H04B 2 0.858626 0.664252 0.136068 11.00000 -1.20000 AFIX 65 C04E 1 0.826785 0.643334 0.175008 11.00000 0.16182 0.11866 = 0.13473 -0.00809 0.02393 0.02257 AFIX 0 N00C 4 0.561965 0.585648 0.405094 11.00000 0.14361 0.07212 = 0.16557 0.03815 -0.06455 -0.00847 N00I 4 0.480658 0.612128 0.411759 11.00000 0.16054 0.07908 = 0.06969 0.00251 -0.03478 -0.00463 AFIX 66 N00L 4 0.552240 0.648446 0.459067 11.00000 0.19328 0.09048 = 0.05585 0.01665 -0.02178 -0.01721 C01M 1 0.535089 0.672550 0.440184 11.00000 0.19317 0.09044 = 0.05571 0.01661 -0.02184 -0.01708 AFIX 43 H01M 2 0.515980 0.668483 0.421492 11.00000 -1.20000 AFIX 65 C00N 1 0.545897 0.702603 0.448651 11.00000 0.19301 0.09029 = 0.05561 0.01667 -0.02183 -0.01701 C02U 1 0.573855 0.708554 0.476000 11.00000 0.19318 0.09043 = 0.05597 0.01667 -0.02205 -0.01708 AFIX 43 H02U 2 0.581242 0.729094 0.481787 11.00000 -1.20000 AFIX 65 C03R 1 0.591007 0.684450 0.494883 11.00000 0.19319 0.09041 = 0.05589 0.01674 -0.02208 -0.01713 AFIX 43 H03R 2 0.610116 0.688517 0.513575 11.00000 -1.20000 AFIX 65 C03J 1 0.580199 0.654396 0.486417 11.00000 0.19324 0.09047 = 0.05603 0.01687 -0.02200 -0.01713 AFIX 0 N6 4 0.451471 0.605705 0.471376 11.00000 0.25143 0.10695 = 0.06505 0.03821 -0.05601 0.04348 N00S 4 0.722217 0.625101 0.275427 11.00000 0.17087 0.11788 = 0.13770 0.00098 0.03610 0.03798 N00U 4 0.581592 0.599573 0.494134 11.00000 0.16882 0.07975 = 0.10215 0.01408 -0.02715 -0.02942 N00Q 4 0.701367 0.589575 0.229764 11.00000 0.18612 0.08315 = 0.10180 0.00140 0.03674 0.02282 AFIX 66 N05A 4 0.810883 0.562450 0.228601 11.00000 0.23644 0.23406 = 0.14209 0.04821 0.00731 0.10987 C06J 1 0.800242 0.534826 0.243922 11.00000 0.21462 0.24407 = 0.16621 0.06682 -0.02651 0.09977 AFIX 43 H06J 2 0.773455 0.533349 0.257882 11.00000 -1.20000 AFIX 65 C058 1 0.828795 0.509362 0.238817 11.00000 0.25445 0.24380 = 0.17861 0.05950 -0.01090 0.10941 AFIX 43 H058 2 0.821522 0.490482 0.249289 11.00000 -1.20000 AFIX 65 C05M 1 0.867989 0.511523 0.218392 11.00000 0.28636 0.17076 = 0.23591 -0.03428 0.03289 0.04776 AFIX 43 H05M 2 0.887503 0.494120 0.214903 11.00000 -1.20000 AFIX 65 C06U 1 0.878630 0.539147 0.203071 11.00000 0.25592 0.16144 = 0.19317 -0.05039 0.02579 0.05717 AFIX 43 H06U 2 0.905417 0.540624 0.189111 11.00000 -1.20000 AFIX 65 C07E 1 0.850077 0.564611 0.208175 11.00000 0.24542 0.17716 = 0.10301 -0.04357 0.00119 0.06772 AFIX 0 C030 1 0.455665 0.595648 0.124277 11.00000 0.15931 0.04994 = 0.07588 -0.02003 -0.01334 -0.00743 C01T 1 0.438745 0.585494 0.153654 11.00000 0.18789 0.06645 = 0.08865 -0.01000 0.00269 -0.00510 AFIX 43 H01T 2 0.453731 0.593094 0.172894 11.00000 -1.20000 AFIX 0 C029 1 0.404742 0.566776 0.157830 11.00000 0.19414 0.07401 = 0.08880 -0.01969 0.01332 -0.01163 C04W 1 0.382256 0.557521 0.128449 11.00000 0.22995 0.20073 = 0.10862 -0.06441 0.01846 -0.06673 AFIX 23 H04A 2 0.380374 0.534865 0.128381 11.00000 -1.20000 H04C 2 0.349514 0.565438 0.128758 11.00000 -1.20000 AFIX 0 C03D 1 0.403558 0.566902 0.098964 11.00000 0.25378 0.24199 = 0.08419 -0.08480 0.00106 -0.11766 AFIX 43 H03D 2 0.390811 0.558261 0.079449 11.00000 -1.20000 AFIX 0 C03V 1 0.557324 0.627389 0.082551 11.00000 0.18402 0.13469 = 0.05911 -0.04072 -0.02170 0.01277 C04P 1 0.580172 0.647870 0.103451 11.00000 0.17824 0.11490 = 0.04855 -0.01932 -0.02059 0.00584 AFIX 43 H04P 2 0.607978 0.658786 0.097688 11.00000 -1.20000 AFIX 0 C02J 1 0.555923 0.650737 0.136060 11.00000 0.14358 0.09054 = 0.04452 -0.00959 -0.03276 0.01140 C02F 1 0.518177 0.634018 0.142502 11.00000 0.14807 0.08158 = 0.06311 -0.01909 -0.03011 0.00876 AFIX 43 H02F 2 0.503779 0.635416 0.163545 11.00000 -1.20000 AFIX 0 C026 1 0.498981 0.614253 0.118857 11.00000 0.18225 0.06726 = 0.05176 0.00313 -0.05879 0.01279 C00M 1 0.576553 0.681137 0.326342 11.00000 0.14464 0.05899 = 0.05240 0.01703 0.02078 0.00411 AFIX 43 H00M 2 0.564497 0.672822 0.306454 11.00000 -1.20000 AFIX 0 C03N 1 0.674583 0.621283 0.271758 11.00000 0.17400 0.09563 = 0.09853 0.00372 0.03312 0.03145 C02K 1 0.642291 0.637565 0.291969 11.00000 0.16272 0.07909 = 0.07644 0.01332 0.01997 0.02911 AFIX 43 H02K 2 0.609400 0.634188 0.289237 11.00000 -1.20000 AFIX 0 C01Z 1 0.657526 0.658302 0.315634 11.00000 0.15455 0.09367 = 0.07935 0.00859 0.01949 0.02294 C03X 1 0.704149 0.659664 0.319754 11.00000 0.15467 0.12178 = 0.10290 0.00552 0.01697 0.02248 AFIX 43 H03X 2 0.715432 0.672406 0.336987 11.00000 -1.20000 AFIX 0 C061 1 0.737001 0.644602 0.301700 11.00000 0.15348 0.15707 = 0.16515 -0.02206 0.03566 0.01950 C00V 1 0.561336 0.710079 0.373760 11.00000 0.14734 0.07252 = 0.05590 0.00882 0.00653 0.00150 C00W 1 0.500000 0.750000 0.379468 10.50000 0.13237 0.06090 = 0.05575 0.00000 0.00000 -0.01320 AFIX 43 H00W 2 0.500004 0.750000 0.356109 10.50000 -1.20000 AFIX 0 C00Y 1 0.604805 0.704240 0.384705 11.00000 0.14603 0.06367 = 0.06327 0.01363 0.00440 -0.00461 AFIX 43 H00Y 2 0.613838 0.711859 0.405662 11.00000 -1.20000 AFIX 0 C010 1 0.623401 0.674573 0.334030 11.00000 0.14836 0.08657 = 0.07037 0.00311 0.01301 0.01388 C013 1 0.700089 0.730541 0.229605 11.00000 0.14194 0.05787 = 0.12753 -0.00350 0.00664 0.00437 C016 1 0.525800 0.729046 0.393935 11.00000 0.13839 0.05925 = 0.05288 -0.00079 0.00016 -0.01200 C01B 1 0.526987 0.727436 0.429150 11.00000 0.11676 0.09783 = 0.05150 -0.00944 -0.00644 -0.02346 C01D 1 0.548944 0.696995 0.343274 11.00000 0.14122 0.07340 = 0.04562 0.01437 0.01175 0.01216 AFIX 43 H01D 2 0.517951 0.700403 0.335145 11.00000 -1.20000 AFIX 0 C039 1 0.596201 0.571075 0.508919 11.00000 0.21223 0.08522 = 0.09748 0.01434 -0.03021 -0.01641 C034 1 0.629218 0.573562 0.536875 11.00000 0.18405 0.10563 = 0.07981 0.00528 -0.00772 -0.01165 AFIX 43 H034 2 0.638353 0.555863 0.548898 11.00000 -1.20000 AFIX 0 C04L 1 0.646951 0.602708 0.545407 11.00000 0.18408 0.10379 = 0.10305 0.00848 -0.03747 -0.00561 C05E 1 0.628401 0.629579 0.530035 11.00000 0.16352 0.10280 = 0.07620 0.00403 -0.02665 -0.00941 AFIX 43 H05E 2 0.637503 0.649566 0.536787 11.00000 -1.20000 AFIX 0 C04G 1 0.595515 0.624778 0.504034 11.00000 0.19796 0.08165 = 0.09637 0.01915 -0.05185 -0.03118 AFIX 66 C48 1 0.786659 0.640974 0.306079 11.00000 0.15556 0.31844 = 0.29511 -0.08540 0.02017 0.04803 C084 1 0.808865 0.653159 0.333609 11.00000 0.15547 0.31855 = 0.29512 -0.08543 0.02004 0.04806 AFIX 43 H084 2 0.790638 0.662296 0.350589 11.00000 -1.20000 AFIX 65 C1 1 0.857738 0.651973 0.336296 11.00000 0.15563 0.31858 = 0.29524 -0.08537 0.02020 0.04808 AFIX 43 H1 2 0.872914 0.660301 0.355112 11.00000 -1.20000 AFIX 65 C21 1 0.884406 0.638603 0.311453 11.00000 0.15560 0.31846 = 0.29520 -0.08536 0.02027 0.04819 AFIX 43 H21 2 0.917809 0.637793 0.313290 11.00000 -1.20000 AFIX 65 C07G 1 0.862201 0.626418 0.283923 11.00000 0.15553 0.31838 = 0.29519 -0.08530 0.02026 0.04820 AFIX 43 H07G 2 0.880428 0.617281 0.266943 11.00000 -1.20000 AFIX 65 N04S 4 0.813328 0.627604 0.281235 11.00000 0.15545 0.31835 = 0.29514 -0.08530 0.02040 0.04821 AFIX 0 C01F 1 0.651532 0.730543 0.228942 11.00000 0.14266 0.09481 = 0.05423 -0.01260 0.00660 0.00220 C01I 1 0.661533 0.600080 0.242883 11.00000 0.18755 0.09040 = 0.09340 0.00807 0.03458 0.02978 C01V 1 0.617956 0.594980 0.236119 11.00000 0.18805 0.08414 = 0.08944 0.00225 0.03236 0.03271 AFIX 43 H01V 2 0.593928 0.603570 0.249553 11.00000 -1.20000 AFIX 0 C041 1 0.604910 0.575696 0.207361 11.00000 0.20771 0.07872 = 0.07896 0.01370 0.03253 0.01982 C03H 1 0.637403 0.562871 0.192436 11.00000 0.21235 0.12058 = 0.07075 -0.00203 0.02434 0.03195 AFIX 43 H03H 2 0.630634 0.549846 0.174322 11.00000 -1.20000 AFIX 0 C02D 1 0.682809 0.567449 0.202001 11.00000 0.21381 0.06543 = 0.09977 0.01169 0.01681 0.03413 AFIX 43 H02D 2 0.706120 0.555955 0.190607 11.00000 -1.20000 AFIX 0 C56 1 0.630243 0.622452 0.044602 11.00000 0.21660 0.21359 = 0.16436 -0.12156 -0.01720 -0.00887 AFIX 23 H56A 2 0.646079 0.608361 0.060166 11.00000 -1.20000 H56B 2 0.638560 0.643625 0.051154 11.00000 -1.20000 AFIX 0 C01K 1 0.624249 0.712337 0.204294 11.00000 0.14518 0.10358 = 0.04418 -0.01410 0.01061 0.00127 C01N 1 0.500000 0.750000 0.445004 10.50000 0.11608 0.09350 = 0.04564 0.00000 0.00000 -0.02361 AFIX 43 H01N 2 0.500001 0.750000 0.468363 10.50000 -1.20000 AFIX 66 C046 1 0.577829 0.544872 0.498399 11.00000 0.23990 0.07430 = 0.08937 0.03389 -0.05656 -0.01584 N01Q 4 0.540663 0.547436 0.476259 11.00000 0.24879 0.10524 = 0.09696 0.03323 -0.06458 -0.01559 C06F 1 0.522520 0.521386 0.461187 11.00000 0.25546 0.10839 = 0.10379 0.02934 -0.09312 -0.00236 AFIX 43 H06F 2 0.497118 0.523138 0.446056 11.00000 -1.20000 AFIX 65 C06K 1 0.541542 0.492771 0.468254 11.00000 0.28766 0.11674 = 0.10472 0.03730 -0.03894 0.02315 AFIX 43 H06K 2 0.529142 0.474967 0.457953 11.00000 -1.20000 AFIX 65 C06B 1 0.578709 0.490207 0.490394 11.00000 0.31345 0.07260 = 0.15003 0.05786 -0.07238 0.02037 AFIX 43 H06B 2 0.591710 0.470650 0.495224 11.00000 -1.20000 AFIX 65 C052 1 0.596852 0.516257 0.505466 11.00000 0.31794 0.08812 = 0.15520 0.04316 -0.07032 0.01585 AFIX 43 H052 2 0.622254 0.514505 0.520597 11.00000 -1.20000 AFIX 0 C01R 1 0.599573 0.686771 0.213280 11.00000 0.13961 0.10043 = 0.03427 -0.01629 0.00851 0.00530 AFIX 43 H01R 2 0.597454 0.682508 0.236139 11.00000 -1.20000 AFIX 66 C01W 1 0.794265 0.665300 0.186206 11.00000 0.17218 0.07511 = 0.17936 -0.01415 0.03934 0.01346 C068 1 0.794759 0.695234 0.174519 11.00000 0.17242 0.07535 = 0.17961 -0.01404 0.03954 0.01345 AFIX 43 H068 2 0.817227 0.701196 0.158403 11.00000 -1.20000 AFIX 65 C05S 1 0.762380 0.716443 0.186412 11.00000 0.17227 0.07544 = 0.17952 -0.01423 0.03960 0.01334 AFIX 43 H05S 2 0.762718 0.736901 0.178425 11.00000 -1.20000 AFIX 65 C01Y 1 0.729506 0.707719 0.209992 11.00000 0.17195 0.07529 = 0.17924 -0.01435 0.03933 0.01321 C033 1 0.729012 0.677786 0.221680 11.00000 0.17184 0.07518 = 0.17911 -0.01434 0.03927 0.01328 AFIX 43 H033 2 0.706544 0.671824 0.237796 11.00000 -1.20000 AFIX 65 N00X 4 0.761391 0.656577 0.209787 11.00000 0.17188 0.07505 = 0.17909 -0.01425 0.03926 0.01344 AFIX 0 C02B 1 0.576978 0.672782 0.157814 11.00000 0.16884 0.10071 = 0.04206 -0.02698 0.01102 0.00651 C02C 1 0.638721 0.686731 0.365848 11.00000 0.15544 0.07862 = 0.07979 0.00038 0.00883 -0.00116 AFIX 43 H02C 2 0.669779 0.683255 0.373822 11.00000 -1.20000 AFIX 66 C03O 1 0.746183 0.631866 0.598924 11.00000 0.16409 0.12804 = 0.09946 0.03089 -0.03243 -0.01161 AFIX 43 H03O 2 0.767251 0.648799 0.599331 11.00000 -1.20000 AFIX 65 C02E 1 0.747740 0.610051 0.623806 11.00000 0.17247 0.12050 = 0.09189 0.02322 -0.03107 -0.00565 C02Y 1 0.716915 0.585276 0.623211 11.00000 0.15676 0.11206 = 0.06975 0.00315 -0.00881 0.00579 AFIX 43 H02Y 2 0.717979 0.570366 0.640217 11.00000 -1.20000 AFIX 65 C049 1 0.684533 0.582315 0.597733 11.00000 0.14978 0.10742 = 0.07452 -0.01199 -0.00866 0.02333 AFIX 43 H049 2 0.663465 0.565382 0.597326 11.00000 -1.20000 AFIX 65 C04K 1 0.682976 0.604130 0.572850 11.00000 0.19832 0.12019 = 0.07775 -0.00435 -0.03741 -0.00316 C03I 1 0.713801 0.628906 0.573446 11.00000 0.18551 0.12026 = 0.11760 0.02275 -0.05210 0.00226 AFIX 43 H03I 2 0.712736 0.643815 0.556440 11.00000 -1.20000 AFIX 0 C02G 1 0.604689 0.700177 0.149335 11.00000 0.23217 0.14324 = 0.04514 -0.01069 -0.00332 -0.04453 AFIX 43 H02G 2 0.609204 0.705167 0.126816 11.00000 -1.20000 AFIX 0 C02P 1 0.577488 0.666609 0.192247 11.00000 0.17993 0.12368 = 0.04373 -0.02126 0.00579 -0.02157 AFIX 43 H02P 2 0.562687 0.648703 0.200626 11.00000 -1.20000 AFIX 0 C02R 1 0.727414 0.750000 0.250000 10.50000 0.13955 0.04272 = 0.11209 0.02311 0.00000 0.00000 AFIX 23 H02A 2 0.748030 0.762801 0.235941 10.50000 -1.20000 H02B 2 0.748034 0.737200 0.264057 10.50000 -1.20000 AFIX 0 C02S 1 0.623194 0.717772 0.171672 11.00000 0.21245 0.11843 = 0.04592 -0.00853 0.00324 -0.03061 AFIX 43 H02S 2 0.637356 0.736267 0.164288 11.00000 -1.20000 AFIX 66 C04D 1 0.928216 0.629597 0.116135 11.00000 0.25527 0.16918 = 0.16572 -0.00509 0.09068 0.03079 C06V 1 0.948962 0.603961 0.101898 11.00000 0.25525 0.16928 = 0.16574 -0.00498 0.09078 0.03086 AFIX 43 H06V 2 0.941928 0.584087 0.110081 11.00000 -1.20000 AFIX 65 C071 1 0.980000 0.607403 0.075688 11.00000 0.25530 0.16934 = 0.16581 -0.00480 0.09090 0.03082 AFIX 43 H071 2 0.994179 0.589882 0.065958 11.00000 -1.20000 AFIX 65 C062 1 0.990292 0.636482 0.063715 11.00000 0.25544 0.16933 = 0.16575 -0.00475 0.09092 0.03069 C06P 1 0.969546 0.662118 0.077952 11.00000 0.25543 0.16918 = 0.16578 -0.00489 0.09068 0.03060 AFIX 43 H06P 2 0.976580 0.681992 0.069769 11.00000 -1.20000 AFIX 65 C05Z 1 0.938507 0.658676 0.104161 11.00000 0.25526 0.16910 = 0.16567 -0.00496 0.09069 0.03066 AFIX 43 H05Z 2 0.924328 0.676197 0.113891 11.00000 -1.20000 AFIX 0 C04N 1 0.573585 0.593959 -0.002472 11.00000 0.20425 0.12955 = 0.09776 0.00247 -0.03212 0.05029 AFIX 43 H04N 2 0.555513 0.582097 -0.017477 11.00000 -1.20000 AFIX 0 C05H 1 0.617306 0.598969 -0.009786 11.00000 0.21598 0.20477 = 0.11377 -0.07425 -0.00717 0.02422 AFIX 43 H05H 2 0.628686 0.590336 -0.029711 11.00000 -1.20000 AFIX 0 C07I 1 0.650409 0.616486 0.009563 11.00000 0.23285 0.27739 = 0.17240 -0.12958 -0.00736 0.00451 C05P 1 0.576071 0.618412 0.048337 11.00000 0.21005 0.12615 = 0.09841 -0.01941 -0.05019 0.01008 C04T 1 0.816819 0.630743 0.650213 11.00000 0.16674 0.11234 = 0.11793 0.02189 -0.02269 -0.00116 AFIX 137 H04D 2 0.834901 0.627652 0.629940 11.00000 -1.50000 H04E 2 0.837027 0.626550 0.669245 11.00000 -1.50000 H04F 2 0.805635 0.651976 0.651192 11.00000 -1.50000 AFIX 0 C04Z 1 0.386401 0.557111 0.189353 11.00000 0.25213 0.07931 = 0.10182 -0.02217 0.03913 -0.02475 AFIX 137 H04G 2 0.412257 0.555970 0.205312 11.00000 -1.50000 H04H 2 0.371696 0.536889 0.187124 11.00000 -1.50000 H04I 2 0.362823 0.571924 0.196984 11.00000 -1.50000 AFIX 0 C050 1 0.631762 0.750000 0.250000 10.50000 0.14542 0.10450 = 0.05888 -0.02534 0.00000 0.00000 AFIX 43 H050 2 0.598232 0.750000 0.250000 10.50000 -1.20000 AFIX 0 C055 1 0.553907 0.568947 0.199738 11.00000 0.21239 0.12028 = 0.09014 0.01620 0.02232 0.00983 AFIX 137 H05A 2 0.534068 0.575923 0.218003 11.00000 -1.50000 H05B 2 0.549765 0.546833 0.196680 11.00000 -1.50000 H05C 2 0.544720 0.579698 0.179572 11.00000 -1.50000 AFIX 0 C074 1 1.037964 0.668849 0.030309 11.00000 0.25601 0.16975 = 0.16551 -0.00458 0.09110 0.03024 AFIX 137 H07A 2 1.053809 0.668987 0.008889 11.00000 -1.50000 H07B 2 1.060580 0.674488 0.047507 11.00000 -1.50000 H07C 2 1.011916 0.683625 0.030102 11.00000 -1.50000 AFIX 0 C07W 1 0.697997 0.622532 0.002783 11.00000 0.24701 0.52382 = 0.15542 -0.19201 0.00605 -0.05292 AFIX 137 H07D 2 0.711444 0.605455 -0.009755 11.00000 -1.50000 H07E 2 0.715329 0.624935 0.023476 11.00000 -1.50000 H07F 2 0.700498 0.641433 -0.010114 11.00000 -1.50000 AFIX 0 HKLF 4 REM t C 1 2/c 1 R = 0.16 New:Ccca REM wR2 = 0.4217, GooF = S = 1.826, Restrained GooF = 1.732 for all data REM R1 = 0.1346 for 5350 Fo > 4sig(Fo) and 0.1581 for all 7640 data REM 911 parameters refined using 930 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.646, deepest hole -0.543, 1-sigma level 0.136 Q1 1 0.8016 0.6159 0.2541 11.00000 0.05 1.27 Q2 1 0.8825 0.6634 0.3633 11.00000 0.05 0.80 Q3 1 0.5583 0.7035 0.4497 11.00000 0.05 0.66 Q4 1 0.7398 0.6347 0.6092 11.00000 0.05 0.59 Q5 1 0.8269 0.6762 0.3235 11.00000 0.05 0.59 Q6 1 0.7500 0.5000 0.2337 10.50000 0.05 0.57 Q7 1 0.3788 0.5809 0.1790 11.00000 0.05 0.56 Q8 1 0.7606 0.6612 0.2025 11.00000 0.05 0.54 ; _shelx_res_checksum 33999 _shelx_fab_file ; 0 0 2 613.3471 -3.4103 0 0 4 -1320.1590 -40.8378 0 0 8 138.5523 1.9873 0 0 10 155.9631 40.4948 0 0 12 234.2056 17.6796 0 0 14 166.0253 22.8172 0 0 16 198.1353 1.8487 0 0 18 212.5095 -11.2092 0 0 20 -230.6653 -16.0292 0 0 22 -191.8187 -25.4109 0 0 24 -53.9719 -10.2571 0 0 26 30.4397 -12.6922 0 0 28 -0.4702 8.4295 0 0 30 28.1317 5.5367 0 0 32 27.0429 17.2744 0 2 2 -35.7668 6.9578 0 2 4 -1048.5859 -9.9083 0 2 6 -117.6113 5.0377 0 2 8 744.0520 -4.8311 0 2 10 209.4092 1.3198 0 2 12 -39.7194 -3.8161 0 2 14 -141.1514 -0.1540 0 2 16 -64.5685 -1.6139 0 2 18 75.2641 -0.7158 0 2 20 -77.7491 1.2135 0 2 22 -29.4554 0.0361 0 2 24 133.3815 2.6595 0 2 26 120.3703 0.4163 0 2 28 -32.6034 2.6725 0 2 30 3.0736 -0.0033 0 2 32 -0.1918 1.4422 0 4 6 -424.3603 -13.0271 0 4 8 87.9951 -0.2830 0 4 10 85.3559 -22.2190 0 4 12 -96.7749 -7.6660 0 4 14 -1.5511 -12.3038 0 4 16 216.6733 -0.2349 0 4 18 158.3641 5.2873 0 4 20 -133.6271 8.7295 0 4 22 -141.6909 13.3265 0 4 24 14.4678 4.6515 0 4 26 8.8606 6.4955 0 4 28 -6.1305 -5.3832 0 4 30 15.8483 -3.2471 0 4 32 -5.7026 -8.8224 0 6 2 -352.7240 2.4001 0 6 4 -72.5542 14.3516 0 6 8 397.4302 -3.9457 0 6 10 -138.3483 -19.2025 0 6 12 -14.0488 -9.6174 0 6 14 31.7512 -9.3088 0 6 16 19.9561 0.5520 0 6 18 -36.7245 7.4065 0 6 20 -68.1636 10.0641 0 6 22 -61.8254 12.2740 0 6 24 131.1414 4.5474 0 6 26 65.2076 4.2217 0 6 28 11.8297 -6.3297 0 6 30 -21.0397 -6.0196 0 6 32 -19.8834 -9.2132 0 8 2 90.9758 7.3492 0 8 4 -395.8907 -10.6135 0 8 6 -280.9151 7.8112 0 8 8 478.5052 -6.3733 0 8 10 -46.8080 5.4296 0 8 12 -227.9177 -2.6201 0 8 14 -159.4325 3.4712 0 8 16 -28.8638 0.3834 0 8 20 -63.5566 1.4405 0 8 22 2.7907 -1.9801 0 8 24 2.9581 0.8570 0 8 26 78.6761 -3.5579 0 8 28 5.8529 0.5035 0 8 30 -13.3564 -2.7967 0 8 32 -29.4937 1.8337 0 10 0 -403.6740 -29.0099 0 10 2 -119.2674 -2.6597 0 10 4 -157.2708 -18.4236 0 10 6 321.8156 12.1910 0 10 8 212.9061 2.6006 0 10 10 -77.4635 21.0400 0 10 12 95.7909 9.7673 0 10 14 114.2119 10.6356 0 10 16 -38.7373 -0.0380 0 10 18 -1.3934 -7.3802 0 10 20 -88.3369 -9.3098 0 10 22 -43.8127 -13.6249 0 10 24 70.2491 -4.9618 0 10 26 108.5079 -5.5731 0 10 28 -27.1346 5.8247 0 10 30 -14.5931 5.4118 0 10 32 -31.4904 11.9000 0 12 0 -239.2940 -6.8568 0 12 2 -75.3457 -12.3675 0 12 6 96.0702 -0.1131 0 12 8 133.7065 10.3806 0 12 10 -5.7897 7.3748 0 12 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-20.8191 0.3268 22 0 2 -4.5103 1.2888 22 0 4 -5.4914 0.4042 22 0 6 7.9863 1.2091 22 0 8 30.7759 -0.5853 22 0 10 6.8327 -0.4071 22 0 12 0.5588 -0.5899 22 2 0 -3.8343 -0.1989 22 2 1 -4.7013 2.0425 22 2 2 18.8537 -1.7197 22 2 3 -15.7285 -1.2549 22 2 4 -5.4817 0.4814 22 2 5 17.2096 1.3984 22 2 6 -22.5944 -0.8109 22 2 7 -7.3573 -1.5955 22 2 8 -24.6390 -0.0820 22 2 9 -3.3364 0.0964 22 2 10 -12.6879 0.0878 22 2 11 -1.7977 -2.1956 22 2 12 -4.3381 -0.0612 22 4 0 12.2814 0.8064 22 4 1 2.6286 -0.2293 22 4 2 2.1816 -1.4739 22 4 3 9.3962 0.0856 22 4 4 -2.1885 -0.2112 22 4 5 3.1462 -0.6484 22 4 6 4.5984 -1.1918 22 4 7 -8.4567 -0.0441 22 4 8 25.0271 -0.1366 22 4 9 -0.0502 -1.6136 22 4 10 1.7578 0.4881 22 4 11 8.6250 1.1072 22 4 12 -18.8598 0.8256 22 6 0 -2.4484 -1.0168 22 6 1 -6.6406 1.4847 22 6 2 9.6363 -0.2113 22 6 3 1.2658 -0.7559 22 6 4 2.8286 -0.2875 22 6 5 -8.4585 -0.1205 22 6 6 -14.8047 -0.4152 22 6 7 -15.8790 -0.7254 22 6 8 -3.8280 -0.1771 22 6 9 -19.4546 0.3731 22 6 10 5.6634 0.6090 22 6 11 8.9093 1.6708 22 8 0 10.9563 -0.7822 22 8 1 -5.8265 1.6673 22 8 2 10.2375 -0.2827 22 8 3 21.9497 0.1955 22 8 4 7.8320 -0.9076 22 8 5 7.4018 -0.3555 22 8 6 11.5344 1.4741 22 8 7 2.4689 0.6446 22 8 8 8.4716 -0.4811 22 8 9 2.7197 1.2348 22 8 10 20.8864 1.7948 22 10 0 3.2956 -0.0737 22 10 1 -2.0886 -0.0355 22 10 2 -33.6777 1.0943 22 10 3 3.1474 1.1865 22 10 4 -10.8187 -1.1869 22 10 5 1.3539 0.4662 22 10 6 8.4531 1.0337 22 10 7 -6.5490 1.0395 22 10 8 4.3797 -0.9323 22 12 0 30.2424 2.0783 22 12 1 5.5021 0.2793 22 12 2 9.2903 0.5425 22 12 3 -3.9508 0.5783 22 12 4 10.4036 0.5720 22 12 5 -7.6310 0.6809 22 12 6 -8.3981 -0.0348 23 1 1 4.3390 -1.4527 23 1 2 6.0441 0.5032 23 1 3 10.8072 1.6783 23 1 4 -7.2238 0.7275 23 1 5 -3.1925 -1.3238 23 1 6 -20.7566 0.1403 23 1 7 -1.5837 2.6091 23 1 8 10.1616 -0.7563 23 3 1 -3.8945 1.3239 23 3 2 19.8839 -0.5933 23 3 3 -2.5380 -1.5188 23 3 4 -3.9816 0.3263 23 3 5 2.1423 -0.6509 23 3 6 -13.0165 -0.5291 23 3 7 11.3182 -0.8585 23 5 1 16.5493 0.8432 23 5 2 10.9208 -1.3697 23 5 3 24.1973 -0.8349 23 5 4 7.5246 -0.9048 23 5 5 -3.2024 0.3211 23 5 6 4.6968 -0.9887 23 7 1 -6.2598 0.3013 23 7 2 0.0119 -1.6314 23 7 3 -3.9359 -1.1919 23 7 4 -14.2481 -0.4833 23 7 5 7.1118 1.4998 0 0 0 0.0 0.0 ; _shelx_fab_checksum 88164 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y+1/2, z' 'x, -y+1/2, -z+1/2' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z' 'x+1/2, -y+1, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y-1/2, -z' '-x, y-1/2, z-1/2' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z' '-x+1/2, y, z-1/2' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cd01 Cd 0.52527(6) 0.59603(3) 0.45472(3) 0.1235(9) Uani 1 1 d . . . . . Cd03 Cd 0.77145(7) 0.60834(4) 0.23557(4) 0.1514(9) Uani 1 1 d . . . . . O009 O 0.7762(5) 0.6098(3) 0.6506(3) 0.134(5) Uani 1 1 d . . . . . O063 O 1.0174(6) 0.6348(4) 0.0376(4) 0.197(3) Uani 1 1 d . U . . . N1 N 0.8272(4) 0.6172(3) 0.1945(2) 0.116(5) Uani 1 1 d G . . . . C04X C 0.8598(5) 0.5940(2) 0.1884(3) 0.123(6) Uani 1 1 d DG . . . . C04R C 0.8919(5) 0.5971(3) 0.1627(4) 0.146(7) Uani 1 1 d G . . . . H04R H 0.914134 0.581248 0.158539 0.175 Uiso 1 1 calc R U . . . C056 C 0.8915(5) 0.6232(3) 0.1432(3) 0.164(8) Uani 1 1 d G . . . . C04B C 0.8589(5) 0.6464(3) 0.1494(3) 0.140(6) Uani 1 1 d G . . . . H04B H 0.858626 0.664252 0.136068 0.168 Uiso 1 1 calc R U . . . C04E C 0.8268(4) 0.6433(2) 0.1750(3) 0.138(7) Uani 1 1 d G . . . . N00C N 0.5620(7) 0.5856(4) 0.4051(5) 0.127(5) Uani 1 1 d . . . . . N00I N 0.4807(7) 0.6121(3) 0.4118(4) 0.103(5) Uani 1 1 d . . . . . N00L N 0.5522(4) 0.64845(18) 0.4591(2) 0.113(2) Uani 1 1 d G U . . . C01M C 0.5351(4) 0.6725(2) 0.4402(2) 0.113(2) Uani 1 1 d G U . . . H01M H 0.515980 0.668483 0.421492 0.136 Uiso 1 1 calc R U . . . C00N C 0.5459(4) 0.7026(2) 0.4487(3) 0.113(2) Uani 1 1 d G U . . . C02U C 0.5739(4) 0.70855(18) 0.4760(3) 0.113(2) Uani 1 1 d G U . . . H02U H 0.581242 0.729094 0.481787 0.136 Uiso 1 1 calc R U . . . C03R C 0.5910(4) 0.6845(2) 0.4949(2) 0.113(2) Uani 1 1 d G U . . . H03R H 0.610116 0.688517 0.513575 0.136 Uiso 1 1 calc R U . . . C03J C 0.5802(4) 0.6544(2) 0.4864(2) 0.113(2) Uani 1 1 d DG U . . . N6 N 0.4515(8) 0.6057(4) 0.4714(4) 0.141(6) Uani 1 1 d . . . . . N00S N 0.7222(7) 0.6251(4) 0.2754(5) 0.142(5) Uani 1 1 d . . . . . N00U N 0.5816(5) 0.5996(3) 0.4941(4) 0.117(5) Uani 1 1 d . . . . . N00Q N 0.7014(6) 0.5896(3) 0.2298(4) 0.124(5) Uani 1 1 d . . . . . N05A N 0.8109(6) 0.5624(3) 0.2286(4) 0.204(8) Uani 1 1 d G . . . . C06J C 0.8002(5) 0.5348(4) 0.2439(4) 0.208(10) Uani 1 1 d G . . . . H06J H 0.773455 0.533349 0.257882 0.250 Uiso 1 1 calc R U . . . C058 C 0.8288(7) 0.5094(3) 0.2388(5) 0.226(11) Uani 1 1 d G . . . . H058 H 0.821522 0.490482 0.249289 0.271 Uiso 1 1 calc R U . . . C05M C 0.8680(7) 0.5115(3) 0.2184(5) 0.231(13) Uani 1 1 d G . . . . H05M H 0.887503 0.494120 0.214903 0.277 Uiso 1 1 calc R U . . . C06U C 0.8786(5) 0.5391(4) 0.2031(4) 0.204(10) Uani 1 1 d G . . . . H06U H 0.905417 0.540624 0.189111 0.244 Uiso 1 1 calc R U . . . C07E C 0.8501(7) 0.5646(3) 0.2082(4) 0.175(8) Uani 1 1 d DG . . . . C030 C 0.4557(8) 0.5956(4) 0.1243(5) 0.095(5) Uani 1 1 d . . . . . C01T C 0.4387(8) 0.5855(4) 0.1537(5) 0.114(6) Uani 1 1 d . . . . . H01T H 0.453731 0.593094 0.172894 0.137 Uiso 1 1 calc R U . . . C029 C 0.4047(8) 0.5668(4) 0.1578(5) 0.119(6) Uani 1 1 d . . . . . C04W C 0.3823(9) 0.5575(6) 0.1284(5) 0.180(10) Uani 1 1 d . . . . . H04A H 0.380374 0.534865 0.128381 0.216 Uiso 1 1 calc R U . . . H04C H 0.349514 0.565438 0.128758 0.216 Uiso 1 1 calc R U . . . C03D C 0.4036(11) 0.5669(7) 0.0990(6) 0.193(12) Uani 1 1 d . . . . . H03D H 0.390811 0.558261 0.079449 0.232 Uiso 1 1 calc R U . . . C03V C 0.5573(9) 0.6274(5) 0.0826(4) 0.126(7) Uani 1 1 d D . . . . C04P C 0.5802(7) 0.6479(4) 0.1035(4) 0.114(6) Uani 1 1 d . . . . . H04P H 0.607978 0.658786 0.097688 0.137 Uiso 1 1 calc R U . . . C02J C 0.5559(7) 0.6507(4) 0.1361(4) 0.093(5) Uani 1 1 d . . . . . C02F C 0.5182(7) 0.6340(4) 0.1425(4) 0.098(5) Uani 1 1 d . . . . . H02F H 0.503779 0.635416 0.163545 0.117 Uiso 1 1 calc R U . . . C026 C 0.4990(8) 0.6143(4) 0.1189(5) 0.100(6) Uani 1 1 d . . . . . C00M C 0.5766(7) 0.6811(3) 0.3263(4) 0.085(4) Uani 1 1 d . . . . . H00M H 0.564497 0.672822 0.306454 0.102 Uiso 1 1 calc R U . . . C03N C 0.6746(8) 0.6213(4) 0.2718(4) 0.123(5) Uani 1 1 d D . . . . C02K C 0.6423(7) 0.6376(4) 0.2920(4) 0.106(5) Uani 1 1 d . . . . . H02K H 0.609400 0.634188 0.289237 0.127 Uiso 1 1 calc R U . . . C01Z C 0.6575(8) 0.6583(4) 0.3156(4) 0.109(5) Uani 1 1 d . . . . . C03X C 0.7041(8) 0.6597(5) 0.3198(5) 0.126(6) Uani 1 1 d . . . . . H03X H 0.715432 0.672406 0.336987 0.152 Uiso 1 1 calc R U . . . C061 C 0.7370(8) 0.6446(6) 0.3017(6) 0.159(7) Uani 1 1 d . . . . . C00V C 0.5613(6) 0.7101(3) 0.3738(4) 0.092(5) Uani 1 1 d D . . . . C00W C 0.500000 0.750000 0.3795(5) 0.083(6) Uani 1 2 d S T P . . H00W H 0.500004 0.750000 0.356109 0.100 Uiso 1 2 calc R U P . . C00Y C 0.6048(7) 0.7042(3) 0.3847(4) 0.091(4) Uani 1 1 d . . . . . H00Y H 0.613838 0.711859 0.405662 0.109 Uiso 1 1 calc R U . . . C010 C 0.6234(7) 0.6746(4) 0.3340(4) 0.102(5) Uani 1 1 d . . . . . C013 C 0.7001(8) 0.7305(4) 0.2296(5) 0.109(5) Uani 1 1 d . . . . . C016 C 0.5258(5) 0.7290(3) 0.3939(3) 0.084(4) Uani 1 1 d D . . . . C01B C 0.5270(6) 0.7274(4) 0.4291(4) 0.089(5) Uani 1 1 d . . . . . C01D C 0.5489(7) 0.6970(4) 0.3433(3) 0.087(4) Uani 1 1 d . . . . . H01D H 0.517951 0.700403 0.335145 0.104 Uiso 1 1 calc R U . . . C039 C 0.5962(8) 0.5711(5) 0.5089(5) 0.132(6) Uani 1 1 d . . . . . C034 C 0.6292(7) 0.5736(5) 0.5369(4) 0.123(6) Uani 1 1 d . . . . . H034 H 0.638353 0.555863 0.548898 0.148 Uiso 1 1 calc R U . . . C04L C 0.6470(9) 0.6027(5) 0.5454(5) 0.130(7) Uani 1 1 d . . . . . C05E C 0.6284(7) 0.6296(4) 0.5300(4) 0.114(5) Uani 1 1 d . . . . . H05E H 0.637503 0.649566 0.536787 0.137 Uiso 1 1 calc R U . . . C04G C 0.5955(7) 0.6248(3) 0.5040(4) 0.125(7) Uani 1 1 d D . . . . C48 C 0.7867(5) 0.6410(6) 0.3061(6) 0.256(4) Uani 1 1 d G U . . . C084 C 0.8089(7) 0.6532(6) 0.3336(5) 0.256(4) Uani 1 1 d G U . . . H084 H 0.790638 0.662296 0.350589 0.308 Uiso 1 1 calc R U . . . C1 C 0.8577(8) 0.6520(6) 0.3363(5) 0.256(4) Uani 1 1 d G U . . . H1 H 0.872914 0.660301 0.355112 0.308 Uiso 1 1 calc R U . . . C21 C 0.8844(5) 0.6386(6) 0.3115(6) 0.256(4) Uani 1 1 d G U . . . H21 H 0.917809 0.637793 0.313290 0.308 Uiso 1 1 calc R U . . . C07G C 0.8622(7) 0.6264(5) 0.2839(5) 0.256(4) Uani 1 1 d G U . . . H07G H 0.880428 0.617281 0.266943 0.308 Uiso 1 1 calc R U . . . N04S N 0.8133(7) 0.6276(5) 0.2812(5) 0.256(4) Uani 1 1 d G U . . . C01F C 0.6515(7) 0.7305(4) 0.2289(4) 0.097(4) Uani 1 1 d . . . . . C01I C 0.6615(10) 0.6001(4) 0.2429(4) 0.124(6) Uani 1 1 d D . . . . C01V C 0.6180(9) 0.5950(4) 0.2361(5) 0.121(6) Uani 1 1 d . . . . . H01V H 0.593928 0.603570 0.249553 0.145 Uiso 1 1 calc R U . . . C041 C 0.6049(10) 0.5757(4) 0.2074(5) 0.122(6) Uani 1 1 d . . . . . C03H C 0.6374(10) 0.5629(5) 0.1924(5) 0.135(7) Uani 1 1 d . . . . . H03H H 0.630634 0.549846 0.174322 0.161 Uiso 1 1 calc R U . . . C02D C 0.6828(9) 0.5674(4) 0.2020(5) 0.126(6) Uani 1 1 d . . . . . H02D H 0.706120 0.555955 0.190607 0.152 Uiso 1 1 calc R U . . . C56 C 0.6302(10) 0.6225(7) 0.0446(6) 0.198(11) Uani 1 1 d . . . . . H56A H 0.646079 0.608361 0.060166 0.238 Uiso 1 1 calc R U . . . H56B H 0.638560 0.643625 0.051154 0.238 Uiso 1 1 calc R U . . . C01K C 0.6242(6) 0.7123(4) 0.2043(4) 0.098(5) Uani 1 1 d . . . . . C01N C 0.500000 0.750000 0.4450(5) 0.085(6) Uani 1 2 d S T P . . H01N H 0.500001 0.750000 0.468363 0.102 Uiso 1 2 calc R U P . . C046 C 0.5778(5) 0.5449(3) 0.4984(3) 0.135(6) Uani 1 1 d G . . . . N01Q N 0.5407(5) 0.5474(2) 0.4763(3) 0.150(6) Uani 1 1 d G . . . . C06F C 0.5225(5) 0.5214(3) 0.4612(3) 0.156(8) Uani 1 1 d G . . . . H06F H 0.497118 0.523138 0.446056 0.187 Uiso 1 1 calc R U . . . C06K C 0.5415(6) 0.4928(2) 0.4683(3) 0.170(8) Uani 1 1 d G . . . . H06K H 0.529142 0.474967 0.457953 0.204 Uiso 1 1 calc R U . . . C06B C 0.5787(6) 0.4902(2) 0.4904(4) 0.179(9) Uani 1 1 d G . . . . H06B H 0.591710 0.470650 0.495224 0.214 Uiso 1 1 calc R U . . . C052 C 0.5969(5) 0.5163(3) 0.5055(3) 0.187(9) Uani 1 1 d G . . . . H052 H 0.622254 0.514505 0.520597 0.225 Uiso 1 1 calc R U . . . C01R C 0.5996(6) 0.6868(4) 0.2133(4) 0.091(5) Uani 1 1 d . . . . . H01R H 0.597454 0.682508 0.236139 0.110 Uiso 1 1 calc R U . . . C01W C 0.7943(4) 0.6653(3) 0.1862(3) 0.142(3) Uani 1 1 d G U . . . C068 C 0.7948(5) 0.6952(3) 0.1745(3) 0.142(3) Uani 1 1 d G U . . . H068 H 0.817227 0.701196 0.158403 0.171 Uiso 1 1 calc R U . . . C05S C 0.7624(5) 0.7164(2) 0.1864(3) 0.142(3) Uani 1 1 d G U . . . H05S H 0.762718 0.736901 0.178425 0.171 Uiso 1 1 calc R U . . . C01Y C 0.7295(4) 0.7077(3) 0.2100(4) 0.142(3) Uani 1 1 d G U . . . C033 C 0.7290(4) 0.6778(3) 0.2217(3) 0.142(3) Uani 1 1 d G U . . . H033 H 0.706544 0.671824 0.237796 0.170 Uiso 1 1 calc R U . . . N00X N 0.7614(5) 0.6566(2) 0.2098(3) 0.142(3) Uani 1 1 d G U . . . C02B C 0.5770(7) 0.6728(4) 0.1578(4) 0.104(5) Uani 1 1 d . . . . . C02C C 0.6387(7) 0.6867(4) 0.3658(4) 0.105(5) Uani 1 1 d . . . . . H02C H 0.669779 0.683255 0.373822 0.126 Uiso 1 1 calc R U . . . C03O C 0.7462(5) 0.6319(3) 0.5989(3) 0.131(7) Uani 1 1 d G . . . . H03O H 0.767251 0.648799 0.599331 0.157 Uiso 1 1 calc R U . . . C02E C 0.7477(4) 0.6101(3) 0.6238(3) 0.128(7) Uani 1 1 d G . . . . C02Y C 0.7169(5) 0.5853(3) 0.6232(3) 0.113(5) Uani 1 1 d G . . . . H02Y H 0.717979 0.570366 0.640217 0.135 Uiso 1 1 calc R U . . . C049 C 0.6845(4) 0.5823(3) 0.5977(3) 0.111(5) Uani 1 1 d G . . . . H049 H 0.663465 0.565382 0.597326 0.133 Uiso 1 1 calc R U . . . C04K C 0.6830(4) 0.6041(3) 0.5729(3) 0.132(7) Uani 1 1 d G . . . . C03I C 0.7138(5) 0.6289(3) 0.5734(3) 0.141(7) Uani 1 1 d G . . . . H03I H 0.712736 0.643815 0.556440 0.169 Uiso 1 1 calc R U . . . C02G C 0.6047(8) 0.7002(5) 0.1493(4) 0.140(8) Uani 1 1 d . . . . . H02G H 0.609204 0.705167 0.126816 0.168 Uiso 1 1 calc R U . . . C02P C 0.5775(7) 0.6666(4) 0.1922(4) 0.116(6) Uani 1 1 d . . . . . H02P H 0.562687 0.648703 0.200626 0.139 Uiso 1 1 calc R U . . . C02R C 0.7274(8) 0.750000 0.250000 0.098(6) Uani 1 2 d S T P . . H02A H 0.748030 0.762801 0.235941 0.118 Uiso 0.5 1 calc R U P . . H02B H 0.748034 0.737200 0.264057 0.118 Uiso 0.5 1 calc R U P . . C02S C 0.6232(7) 0.7178(4) 0.1717(4) 0.126(7) Uani 1 1 d . . . . . H02S H 0.637356 0.736267 0.164288 0.151 Uiso 1 1 calc R U . . . C04D C 0.9282(6) 0.6296(4) 0.1161(3) 0.197(3) Uani 1 1 d G U . . . C06V C 0.9490(7) 0.6040(3) 0.1019(4) 0.197(3) Uani 1 1 d G U . . . H06V H 0.941928 0.584087 0.110081 0.236 Uiso 1 1 calc R U . . . C071 C 0.9800(7) 0.6074(4) 0.0757(4) 0.197(3) Uani 1 1 d G U . . . H071 H 0.994179 0.589882 0.065958 0.236 Uiso 1 1 calc R U . . . C062 C 0.9903(6) 0.6365(4) 0.0637(4) 0.197(3) Uani 1 1 d G U . . . C06P C 0.9695(6) 0.6621(3) 0.0780(4) 0.197(3) Uani 1 1 d G U . . . H06P H 0.976580 0.681992 0.069769 0.236 Uiso 1 1 calc DR U . . . C05Z C 0.9385(6) 0.6587(3) 0.1042(4) 0.197(3) Uani 1 1 d G U . . . H05Z H 0.924328 0.676197 0.113891 0.236 Uiso 1 1 calc R U . . . C04N C 0.5736(10) 0.5940(5) -0.0025(6) 0.144(8) Uani 1 1 d . . . . . H04N H 0.555513 0.582097 -0.017477 0.173 Uiso 1 1 calc R U . . . C05H C 0.6173(11) 0.5990(7) -0.0098(7) 0.178(11) Uani 1 1 d . . . . . H05H H 0.628686 0.590336 -0.029711 0.214 Uiso 1 1 calc R U . . . C07I C 0.6504(14) 0.6165(8) 0.0096(8) 0.228(13) Uani 1 1 d . . . . . C05P C 0.5761(9) 0.6184(5) 0.0483(4) 0.145(7) Uani 1 1 d D . . . . C04T C 0.8168(7) 0.6307(4) 0.6502(5) 0.132(7) Uani 1 1 d . . . . . H04D H 0.834901 0.627652 0.629940 0.199 Uiso 1 1 calc R U . . . H04E H 0.837027 0.626550 0.669245 0.199 Uiso 1 1 calc R U . . . H04F H 0.805635 0.651976 0.651192 0.199 Uiso 1 1 calc R U . . . C04Z C 0.3864(8) 0.5571(4) 0.1894(4) 0.144(8) Uani 1 1 d . . . . . H04G H 0.412257 0.555970 0.205312 0.217 Uiso 1 1 calc R U . . . H04H H 0.371696 0.536889 0.187124 0.217 Uiso 1 1 calc R U . . . H04I H 0.362823 0.571924 0.196984 0.217 Uiso 1 1 calc R U . . . C050 C 0.6318(9) 0.750000 0.250000 0.103(6) Uani 1 2 d S T P . . H050 H 0.598232 0.750000 0.250000 0.124 Uiso 1 2 calc R U P . . C055 C 0.5539(8) 0.5689(5) 0.1997(4) 0.141(6) Uani 1 1 d . . . . . H05A H 0.534068 0.575923 0.218003 0.211 Uiso 1 1 calc R U . . . H05B H 0.549765 0.546833 0.196680 0.211 Uiso 1 1 calc R U . . . H05C H 0.544720 0.579698 0.179572 0.211 Uiso 1 1 calc R U . . . C074 C 1.0380(9) 0.6688(6) 0.0303(5) 0.197(3) Uani 1 1 d . U . . . H07A H 1.053809 0.668987 0.008889 0.296 Uiso 1 1 calc R U . . . H07B H 1.060580 0.674488 0.047507 0.296 Uiso 1 1 calc R U . . . H07C H 1.011916 0.683625 0.030102 0.296 Uiso 1 1 calc DR U . . . C07W C 0.6980(13) 0.6225(11) 0.0028(7) 0.31(2) Uani 1 1 d . . . . . H07D H 0.711444 0.605455 -0.009755 0.463 Uiso 1 1 calc R U . . . H07E H 0.715329 0.624935 0.023476 0.463 Uiso 1 1 calc R U . . . H07F H 0.700498 0.641433 -0.010114 0.463 Uiso 1 1 calc R U . . . 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 Cd01 0.2012(19) 0.0943(13) 0.0749(12) 0.0227(7) -0.0448(9) -0.0136(10) Cd03 0.201(2) 0.1169(15) 0.1366(16) -0.0050(10) 0.0482(12) 0.0370(12) O009 0.178(12) 0.124(11) 0.101(9) 0.032(8) -0.040(8) -0.012(8) O063 0.256(7) 0.170(6) 0.166(6) -0.005(6) 0.091(5) 0.030(6) N1 0.123(12) 0.119(11) 0.107(11) -0.018(8) -0.007(8) 0.014(8) C04X 0.139(15) 0.122(13) 0.110(14) -0.016(9) 0.004(9) 0.020(10) C04R 0.179(18) 0.117(12) 0.141(16) -0.020(9) 0.039(11) 0.018(11) C056 0.212(16) 0.136(13) 0.144(14) -0.005(10) 0.058(12) 0.035(11) C04B 0.174(16) 0.114(12) 0.131(15) -0.019(10) 0.027(10) 0.009(10) C04E 0.162(16) 0.119(12) 0.135(15) -0.008(10) 0.024(10) 0.023(10) N00C 0.144(12) 0.072(11) 0.166(15) 0.038(10) -0.065(10) -0.008(9) N00I 0.161(12) 0.079(11) 0.070(9) 0.003(9) -0.035(9) -0.005(9) N00L 0.193(6) 0.090(5) 0.056(4) 0.017(4) -0.022(4) -0.017(5) C01M 0.193(6) 0.090(5) 0.056(4) 0.017(4) -0.022(4) -0.017(5) C00N 0.193(6) 0.090(5) 0.056(4) 0.017(4) -0.022(4) -0.017(5) C02U 0.193(6) 0.090(5) 0.056(4) 0.017(4) -0.022(4) -0.017(5) C03R 0.193(6) 0.090(5) 0.056(4) 0.017(4) -0.022(4) -0.017(5) C03J 0.193(6) 0.090(5) 0.056(4) 0.017(4) -0.022(4) -0.017(5) N6 0.251(19) 0.107(13) 0.065(10) 0.038(10) -0.056(9) 0.043(11) N00S 0.171(9) 0.118(12) 0.138(11) 0.001(9) 0.036(8) 0.038(9) N00U 0.169(13) 0.080(6) 0.102(10) 0.014(6) -0.027(9) -0.029(7) N00Q 0.186(11) 0.083(10) 0.102(10) 0.001(7) 0.037(9) 0.023(9) N05A 0.236(19) 0.234(18) 0.142(18) 0.048(14) 0.007(11) 0.110(15) C06J 0.21(2) 0.24(2) 0.17(2) 0.067(17) -0.027(15) 0.100(16) C058 0.25(3) 0.24(2) 0.18(2) 0.060(19) -0.011(16) 0.109(18) C05M 0.29(3) 0.171(17) 0.24(3) -0.034(18) 0.033(19) 0.048(18) C06U 0.26(2) 0.161(17) 0.19(2) -0.050(16) 0.026(17) 0.057(16) C07E 0.25(2) 0.177(17) 0.103(16) -0.044(14) 0.001(12) 0.068(15) C030 0.159(16) 0.050(12) 0.076(11) -0.020(9) -0.013(11) -0.007(11) C01T 0.188(15) 0.066(12) 0.089(10) -0.010(10) 0.003(10) -0.005(10) C029 0.194(15) 0.074(12) 0.089(9) -0.020(9) 0.013(9) -0.012(10) C04W 0.230(19) 0.20(2) 0.109(10) -0.064(13) 0.018(11) -0.067(17) C03D 0.25(3) 0.24(3) 0.084(10) -0.085(15) 0.001(13) -0.12(2) C03V 0.184(19) 0.135(17) 0.059(13) -0.041(11) -0.022(12) 0.013(14) C04P 0.178(14) 0.115(14) 0.049(8) -0.019(8) -0.021(9) 0.006(11) C02J 0.144(14) 0.091(13) 0.045(8) -0.010(9) -0.033(9) 0.011(9) C02F 0.148(14) 0.082(12) 0.063(11) -0.019(8) -0.030(9) 0.009(9) C026 0.182(17) 0.067(12) 0.052(11) 0.003(8) -0.059(12) 0.013(11) C00M 0.145(9) 0.059(10) 0.052(8) 0.017(7) 0.021(7) 0.004(8) C03N 0.174(9) 0.096(11) 0.099(10) 0.004(7) 0.033(8) 0.031(9) C02K 0.163(11) 0.079(11) 0.076(10) 0.013(6) 0.020(8) 0.029(8) C01Z 0.155(8) 0.094(11) 0.079(10) 0.009(7) 0.019(8) 0.023(9) C03X 0.155(8) 0.122(14) 0.103(12) 0.006(10) 0.017(8) 0.022(9) C061 0.153(7) 0.157(16) 0.165(14) -0.022(11) 0.036(7) 0.019(8) C00V 0.147(10) 0.073(10) 0.056(8) 0.009(7) 0.007(6) 0.002(8) C00W 0.132(14) 0.061(14) 0.056(11) 0.000 0.000 -0.013(9) C00Y 0.146(10) 0.064(10) 0.063(9) 0.014(7) 0.004(6) -0.005(8) C010 0.148(9) 0.087(11) 0.070(8) 0.003(7) 0.013(7) 0.014(8) C013 0.142(8) 0.058(8) 0.128(11) -0.004(7) 0.007(7) 0.004(6) C016 0.138(11) 0.059(11) 0.053(7) -0.001(6) 0.000(6) -0.012(7) C01B 0.117(13) 0.098(13) 0.052(7) -0.009(6) -0.006(7) -0.023(9) C01D 0.141(10) 0.073(11) 0.046(8) 0.014(6) 0.012(7) 0.012(8) C039 0.212(15) 0.085(6) 0.097(11) 0.014(7) -0.030(10) -0.016(8) C034 0.184(15) 0.106(9) 0.080(10) 0.005(9) -0.008(9) -0.012(10) C04L 0.184(17) 0.104(9) 0.103(14) 0.008(8) -0.037(11) -0.006(9) C05E 0.164(14) 0.103(10) 0.076(10) 0.004(8) -0.027(8) -0.009(9) C04G 0.198(15) 0.082(6) 0.096(11) 0.019(6) -0.052(10) -0.031(7) C48 0.156(6) 0.318(9) 0.295(9) -0.085(8) 0.020(7) 0.048(7) C084 0.155(6) 0.319(9) 0.295(9) -0.085(8) 0.020(7) 0.048(7) C1 0.156(6) 0.319(9) 0.295(9) -0.085(8) 0.020(7) 0.048(7) C21 0.156(6) 0.318(9) 0.295(9) -0.085(8) 0.020(7) 0.048(7) C07G 0.156(6) 0.318(9) 0.295(9) -0.085(8) 0.020(7) 0.048(7) N04S 0.155(6) 0.318(9) 0.295(9) -0.085(8) 0.020(7) 0.048(7) C01F 0.143(8) 0.095(11) 0.054(9) -0.013(7) 0.007(6) 0.002(6) C01I 0.188(10) 0.090(12) 0.093(10) 0.008(7) 0.035(8) 0.030(9) C01V 0.188(11) 0.084(12) 0.089(11) 0.002(8) 0.032(9) 0.033(10) C041 0.208(14) 0.079(12) 0.079(11) 0.014(7) 0.033(9) 0.020(10) C03H 0.212(14) 0.121(15) 0.071(12) -0.002(10) 0.024(10) 0.032(11) C02D 0.214(13) 0.065(10) 0.100(11) 0.012(7) 0.017(10) 0.034(11) C56 0.217(17) 0.21(3) 0.164(15) -0.122(17) -0.017(16) -0.009(18) C01K 0.145(11) 0.104(10) 0.044(7) -0.014(7) 0.011(7) 0.001(8) C01N 0.116(17) 0.093(15) 0.046(10) 0.000 0.000 -0.024(11) C046 0.240(16) 0.074(6) 0.089(12) 0.034(8) -0.057(10) -0.016(8) N01Q 0.249(15) 0.105(10) 0.097(12) 0.033(9) -0.065(9) -0.016(10) C06F 0.26(2) 0.108(10) 0.104(14) 0.029(9) -0.093(13) -0.002(10) C06K 0.29(2) 0.117(10) 0.105(15) 0.037(11) -0.039(12) 0.023(12) C06B 0.31(2) 0.073(8) 0.150(19) 0.058(11) -0.072(14) 0.020(12) C052 0.32(2) 0.088(8) 0.155(18) 0.043(10) -0.070(16) 0.016(11) C01R 0.140(12) 0.100(10) 0.034(8) -0.016(7) 0.009(8) 0.005(8) C01W 0.172(7) 0.075(5) 0.179(7) -0.014(5) 0.039(5) 0.013(5) C068 0.172(7) 0.075(5) 0.180(7) -0.014(5) 0.040(5) 0.013(5) C05S 0.172(7) 0.075(5) 0.180(7) -0.014(5) 0.040(5) 0.013(5) C01Y 0.172(7) 0.075(5) 0.179(7) -0.014(5) 0.039(5) 0.013(5) C033 0.172(7) 0.075(5) 0.179(7) -0.014(5) 0.039(5) 0.013(5) N00X 0.172(7) 0.075(5) 0.179(7) -0.014(5) 0.039(5) 0.013(5) C02B 0.169(15) 0.101(11) 0.042(6) -0.027(8) 0.011(8) 0.007(9) C02C 0.155(11) 0.079(11) 0.080(9) 0.000(7) 0.009(7) -0.001(8) C03O 0.164(15) 0.128(13) 0.099(12) 0.031(9) -0.032(9) -0.012(11) C02E 0.172(14) 0.121(12) 0.092(10) 0.023(8) -0.031(9) -0.006(9) C02Y 0.157(13) 0.112(12) 0.070(10) 0.003(9) -0.009(8) 0.006(9) C049 0.150(13) 0.107(12) 0.075(10) -0.012(8) -0.009(8) 0.023(10) C04K 0.198(17) 0.120(13) 0.078(11) -0.004(8) -0.037(11) -0.003(10) C03I 0.186(16) 0.120(14) 0.118(13) 0.023(11) -0.052(10) 0.002(11) C02G 0.232(19) 0.143(14) 0.045(9) -0.011(8) -0.003(10) -0.045(12) C02P 0.180(15) 0.124(11) 0.044(7) -0.021(7) 0.006(8) -0.022(10) C02R 0.140(13) 0.043(12) 0.112(14) 0.023(8) 0.000 0.000 C02S 0.212(18) 0.118(12) 0.046(7) -0.009(7) 0.003(8) -0.031(12) C04D 0.255(7) 0.169(6) 0.166(6) -0.005(6) 0.091(5) 0.031(6) C06V 0.255(7) 0.169(6) 0.166(6) -0.005(6) 0.091(5) 0.031(6) C071 0.255(7) 0.169(6) 0.166(6) -0.005(6) 0.091(5) 0.031(6) C062 0.255(7) 0.169(6) 0.166(6) -0.005(6) 0.091(5) 0.031(6) C06P 0.255(7) 0.169(6) 0.166(6) -0.005(6) 0.091(5) 0.031(6) C05Z 0.255(7) 0.169(6) 0.166(6) -0.005(6) 0.091(5) 0.031(6) C04N 0.204(19) 0.130(17) 0.098(18) 0.002(14) -0.032(17) 0.050(17) C05H 0.22(2) 0.20(2) 0.114(17) -0.074(15) -0.007(17) 0.024(18) C07I 0.233(18) 0.28(3) 0.172(16) -0.130(17) -0.007(15) 0.00(2) C05P 0.210(17) 0.126(18) 0.098(16) -0.019(14) -0.050(16) 0.010(17) C04T 0.167(14) 0.112(14) 0.118(14) 0.022(12) -0.023(11) -0.001(9) C04Z 0.25(2) 0.079(13) 0.102(10) -0.022(10) 0.039(12) -0.025(13) C050 0.145(12) 0.104(15) 0.059(13) -0.025(10) 0.000 0.000 C055 0.212(14) 0.120(16) 0.090(13) 0.016(11) 0.022(10) 0.010(11) C074 0.256(7) 0.170(7) 0.166(6) -0.005(6) 0.091(5) 0.030(6) C07W 0.247(19) 0.52(6) 0.16(2) -0.19(3) 0.006(19) -0.05(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' Cd Cd 0.1061 3.6794 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 '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 N00C Cd01 N00L 96.1(4) . . ? N00C Cd01 N01Q 93.8(5) . . ? N00I Cd01 N00C 68.9(7) . . ? N00I Cd01 N00L 86.5(4) . . ? N00I Cd01 N01Q 132.4(5) . . ? N6 Cd01 N00C 136.1(6) . . ? N6 Cd01 N00I 69.8(7) . . ? N6 Cd01 N00L 95.4(5) . . ? N6 Cd01 N00U 115.5(6) . . ? N6 Cd01 N01Q 103.4(5) . . ? N00U Cd01 N00C 108.3(6) . . ? N00U Cd01 N00I 156.3(5) . . ? N00U Cd01 N00L 70.2(4) . . ? N00U Cd01 N01Q 70.4(5) . . ? N01Q Cd01 N00L 140.6(4) . . ? N1 Cd03 N04S 99.5(6) . . ? N1 Cd03 N00X 67.5(5) . . ? N00S Cd03 N1 151.5(6) . . ? N00S Cd03 N05A 131.8(6) . . ? N00S Cd03 N04S 68.3(8) . . ? N00S Cd03 N00X 87.5(6) . . ? N00Q Cd03 N1 127.4(5) . . ? N00Q Cd03 N00S 68.5(7) . . ? N00Q Cd03 N05A 95.9(6) . . ? N00Q Cd03 N04S 133.1(7) . . ? N00Q Cd03 N00X 100.2(5) . . ? N05A Cd03 N1 74.2(5) . . ? N05A Cd03 N04S 99.3(7) . . ? N05A Cd03 N00X 140.7(5) . . ? N04S Cd03 N00X 95.3(7) . . ? C02E O009 C04T 117.0(13) . . ? C062 O063 C074 107.9(16) . . ? C04X N1 Cd03 117.3(7) . . ? C04X N1 C04E 120.0 . . ? C04E N1 Cd03 122.6(7) . . ? N1 C04X C04R 120.0 . . ? N1 C04X C07E 113.1(11) . . ? C04R C04X C07E 126.0(11) . . ? C04X C04R H04R 120.0 . . ? C056 C04R C04X 120.0 . . ? C056 C04R H04R 120.0 . . ? C04R C056 C04B 120.0 . . ? C04R C056 C04D 123.4(12) . . ? C04B C056 C04D 116.5(12) . . ? C056 C04B H04B 120.0 . . ? C056 C04B C04E 120.0 . . ? C04E C04B H04B 120.0 . . ? N1 C04E C01W 112.4(11) . . ? C04B C04E N1 120.0 . . ? C04B C04E C01W 127.4(11) . . ? C030 N00C Cd01 122.4(15) 4_655 . ? C03D N00C Cd01 125.3(16) 4_655 . ? C03D N00C C030 112(2) 4_655 4_655 ? C03V N00I Cd01 119.2(14) 4_655 . ? C03V N00I C026 118.6(17) 4_655 4_655 ? C026 N00I Cd01 119.0(14) 4_655 . ? C01M N00L Cd01 124.4(5) . . ? C01M N00L C03J 120.0 . . ? C03J N00L Cd01 114.5(5) . . ? N00L C01M H01M 120.0 . . ? N00L C01M C00N 120.0 . . ? C00N C01M H01M 120.0 . . ? C01M C00N C02U 120.0 . . ? C01M C00N C01B 119.3(9) . . ? C02U C00N C01B 120.7(9) . . ? C00N C02U H02U 120.0 . . ? C03R C02U C00N 120.0 . . ? C03R C02U H02U 120.0 . . ? C02U C03R H03R 120.0 . . ? C02U C03R C03J 120.0 . . ? C03J C03R H03R 120.0 . . ? N00L C03J C04G 112.1(9) . . ? C03R C03J N00L 120.0 . . ? C03R C03J C04G 127.9(10) . . ? C04N N6 Cd01 128.1(15) 4_655 . ? C05P N6 Cd01 118.3(16) 4_655 . ? C05P N6 C04N 113(2) 4_655 4_655 ? C03N N00S Cd03 119.4(15) . . ? C03N N00S C061 116.3(18) . . ? C061 N00S Cd03 123.2(17) . . ? C039 N00U Cd01 116.0(12) . . ? C04G N00U Cd01 121.0(12) . . ? C04G N00U C039 122.7(15) . . ? C01I N00Q Cd03 127.3(14) . . ? C01I N00Q C02D 102.4(17) . . ? C02D N00Q Cd03 128.1(13) . . ? C06J N05A Cd03 126.3(10) . . ? C06J N05A C07E 120.0 . . ? C07E N05A Cd03 113.6(10) . . ? N05A C06J H06J 120.0 . . ? C058 C06J N05A 120.0 . . ? C058 C06J H06J 120.0 . . ? C06J C058 H058 120.0 . . ? C06J C058 C05M 120.0 . . ? C05M C058 H058 120.0 . . ? C058 C05M H05M 120.0 . . ? C058 C05M C06U 120.0 . . ? C06U C05M H05M 120.0 . . ? C05M C06U H06U 120.0 . . ? C07E C06U C05M 120.0 . . ? C07E C06U H06U 120.0 . . ? N05A C07E C04X 120.8(14) . . ? C06U C07E C04X 119.0(14) . . ? C06U C07E N05A 120.0 . . ? N00C C030 C026 110.3(19) 4_655 . ? C01T C030 N00C 122(2) . 4_655 ? C01T C030 C026 126.7(19) . . ? C030 C01T H01T 116.9 . . ? C029 C01T C030 126(2) . . ? C029 C01T H01T 116.9 . . ? C01T C029 C04W 114(2) . . ? C01T C029 C04Z 125(2) . . ? C04W C029 C04Z 120(2) . . ? C029 C04W H04A 108.2 . . ? C029 C04W H04C 108.2 . . ? H04A C04W H04C 107.3 . . ? C03D C04W C029 116(2) . . ? C03D C04W H04A 108.2 . . ? C03D C04W H04C 108.2 . . ? N00C C03D C04W 128(2) 4_655 . ? N00C C03D H03D 115.8 4_655 . ? C04W C03D H03D 115.8 . . ? N00I C03V C04P 127.7(16) 4_655 . ? N00I C03V C05P 109(2) 4_655 . ? C04P C03V C05P 124(2) . . ? C03V C04P H04P 123.8 . . ? C03V C04P C02J 112.4(17) . . ? C02J C04P H04P 123.8 . . ? C02F C02J C04P 120.0(18) . . ? C02F C02J C02B 125.7(18) . . ? C02B C02J C04P 114.2(17) . . ? C02J C02F H02F 119.4 . . ? C02J C02F C026 121(2) . . ? C026 C02F H02F 119.4 . . ? N00I C026 C030 116.3(17) 4_655 . ? N00I C026 C02F 120(2) 4_655 . ? C02F C026 C030 124(2) . . ? C010 C00M H00M 117.1 . . ? C01D C00M H00M 117.1 . . ? C01D C00M C010 125.9(19) . . ? N00S C03N C02K 120.8(18) . . ? N00S C03N C01I 113(2) . . ? C02K C03N C01I 126(2) . . ? C03N C02K H02K 119.1 . . ? C01Z C02K C03N 122(2) . . ? C01Z C02K H02K 119.1 . . ? C02K C01Z C010 119(2) . . ? C03X C01Z C02K 115(2) . . ? C03X C01Z C010 126(2) . . ? C01Z C03X H03X 116.9 . . ? C01Z C03X C061 126(2) . . ? C061 C03X H03X 116.9 . . ? C03X C061 N00S 120(2) . . ? C03X C061 C48 132(3) . . ? C48 C061 N00S 108(2) . . ? C00Y C00V C016 121.9(16) . . ? C00Y C00V C01D 116.5(14) . . ? C01D C00V C016 121.6(15) . . ? C016 C00W H00W 116.7 . . ? C016 C00W H00W 116.7 2_665 . ? C016 C00W C016 127(2) 2_665 . ? C00V C00Y H00Y 118.8 . . ? C00V C00Y C02C 122.5(16) . . ? C02C C00Y H00Y 118.8 . . ? C00M C010 C01Z 129.5(19) . . ? C00M C010 C02C 114.0(17) . . ? C01Z C010 C02C 116.5(19) . . ? C01F C013 C01Y 122.5(17) . . ? C01F C013 C02R 123.9(19) . . ? C02R C013 C01Y 113.5(17) . . ? C00W C016 C00V 120.0(14) . . ? C00W C016 C01B 119.7(15) . . ? C01B C016 C00V 119.4(14) . . ? C016 C01B C00N 126.4(14) . . ? C01N C01B C00N 118.4(13) . . ? C01N C01B C016 114.3(17) . . ? C00M C01D C00V 123.5(19) . . ? C00M C01D H01D 118.2 . . ? C00V C01D H01D 118.2 . . ? N00U C039 C034 116.1(17) . . ? C046 C039 N00U 119.7(17) . . ? C046 C039 C034 124.1(18) . . ? C039 C034 H034 120.6 . . ? C04L C034 C039 118.8(19) . . ? C04L C034 H034 120.6 . . ? C034 C04L C05E 120.1(19) . . ? C034 C04L C04K 117.3(18) . . ? C05E C04L C04K 122.5(17) . . ? C04L C05E H05E 121.8 . . ? C04G C05E C04L 116.4(16) . . ? C04G C05E H05E 121.8 . . ? N00U C04G C03J 120.4(15) . . ? N00U C04G C05E 125.5(12) . . ? C05E C04G C03J 114.0(13) . . ? C084 C48 C061 120(2) . . ? C084 C48 N04S 120.0 . . ? N04S C48 C061 119(2) . . ? C48 C084 H084 120.0 . . ? C48 C084 C1 120.0 . . ? C1 C084 H084 120.0 . . ? C084 C1 H1 120.0 . . ? C21 C1 C084 120.0 . . ? C21 C1 H1 120.0 . . ? C1 C21 H21 120.0 . . ? C1 C21 C07G 120.0 . . ? C07G C21 H21 120.0 . . ? C21 C07G H07G 120.0 . . ? C21 C07G N04S 120.0 . . ? N04S C07G H07G 120.0 . . ? C48 N04S Cd03 116.6(13) . . ? C07G N04S Cd03 123.3(13) . . ? C07G N04S C48 120.0 . . ? C013 C01F C01K 122.0(16) . . ? C050 C01F C013 114(2) . . ? C050 C01F C01K 124(2) . . ? N00Q C01I C03N 108(2) . . ? C01V C01I N00Q 132.1(19) . . ? C01V C01I C03N 120(2) . . ? C01I C01V H01V 119.8 . . ? C01I C01V C041 120(2) . . ? C041 C01V H01V 119.8 . . ? C01V C041 C055 121(2) . . ? C03H C041 C01V 117(3) . . ? C03H C041 C055 122(3) . . ? C041 C03H H03H 120.1 . . ? C041 C03H C02D 120(3) . . ? C02D C03H H03H 120.1 . . ? N00Q C02D H02D 116.2 . . ? C03H C02D N00Q 128(2) . . ? C03H C02D H02D 116.2 . . ? H56A C56 H56B 107.4 . . ? C07I C56 H56A 108.4 . . ? C07I C56 H56B 108.4 . . ? C05P C56 H56A 108.4 . . ? C05P C56 H56B 108.4 . . ? C05P C56 C07I 116(2) . . ? C01R C01K C01F 121.3(15) . . ? C02S C01K C01F 125.3(17) . . ? C02S C01K C01R 113.3(17) . . ? C01B C01N C01B 125(2) 2_665 . ? C01B C01N H01N 117.3 . . ? C01B C01N H01N 117.3 2_665 . ? C039 C046 N01Q 115.9(13) . . ? C039 C046 C052 123.7(14) . . ? N01Q C046 C052 120.0 . . ? C046 N01Q Cd01 117.2(7) . . ? C06F N01Q Cd01 120.5(7) . . ? C06F N01Q C046 120.0 . . ? N01Q C06F H06F 120.0 . . ? N01Q C06F C06K 120.0 . . ? C06K C06F H06F 120.0 . . ? C06F C06K H06K 120.0 . . ? C06B C06K C06F 120.0 . . ? C06B C06K H06K 120.0 . . ? C06K C06B H06B 120.0 . . ? C06K C06B C052 120.0 . . ? C052 C06B H06B 120.0 . . ? C046 C052 H052 120.0 . . ? C06B C052 C046 120.0 . . ? C06B C052 H052 120.0 . . ? C01K C01R H01R 117.0 . . ? C01K C01R C02P 126.0(16) . . ? C02P C01R H01R 117.0 . . ? C068 C01W C04E 121.6(11) . . ? C068 C01W N00X 120.0 . . ? N00X C01W C04E 118.4(11) . . ? C01W C068 H068 120.0 . . ? C05S C068 C01W 120.0 . . ? C05S C068 H068 120.0 . . ? C068 C05S H05S 120.0 . . ? C068 C05S C01Y 120.0 . . ? C01Y C05S H05S 120.0 . . ? C05S C01Y C013 123.3(11) . . ? C033 C01Y C013 115.4(11) . . ? C033 C01Y C05S 120.0 . . ? C01Y C033 H033 120.0 . . ? C01Y C033 N00X 120.0 . . ? N00X C033 H033 120.0 . . ? C01W N00X Cd03 117.9(7) . . ? C033 N00X Cd03 121.1(7) . . ? C033 N00X C01W 120.0 . . ? C02J C02B C02G 128.4(16) . . ? C02P C02B C02J 118.8(17) . . ? C02P C02B C02G 112.2(16) . . ? C00Y C02C C010 117.6(18) . . ? C00Y C02C H02C 121.2 . . ? C010 C02C H02C 121.2 . . ? C02E C03O H03O 120.0 . . ? C02E C03O C03I 120.0 . . ? C03I C03O H03O 120.0 . . ? O009 C02E C03O 127.5(11) . . ? O009 C02E C02Y 112.5(11) . . ? C03O C02E C02Y 120.0 . . ? C02E C02Y H02Y 120.0 . . ? C049 C02Y C02E 120.0 . . ? C049 C02Y H02Y 120.0 . . ? C02Y C049 H049 120.0 . . ? C04K C049 C02Y 120.0 . . ? C04K C049 H049 120.0 . . ? C049 C04K C04L 122.0(12) . . ? C049 C04K C03I 120.0 . . ? C03I C04K C04L 117.9(12) . . ? C03O C03I H03I 120.0 . . ? C04K C03I C03O 120.0 . . ? C04K C03I H03I 120.0 . . ? C02B C02G H02G 119.0 . . ? C02S C02G C02B 122.1(17) . . ? C02S C02G H02G 119.0 . . ? C01R C02P C02B 119.6(17) . . ? C01R C02P H02P 120.2 . . ? C02B C02P H02P 120.2 . . ? C013 C02R C013 114(2) . 3_565 ? C013 C02R H02A 108.8 3_565 . ? C013 C02R H02A 108.8 . . ? C013 C02R H02B 108.8 . . ? C013 C02R H02B 108.8 3_565 . ? H02A C02R H02B 107.7 . . ? C01K C02S H02S 116.8 . . ? C02G C02S C01K 126(2) . . ? C02G C02S H02S 116.8 . . ? C06V C04D C056 116.0(12) . . ? C06V C04D C05Z 120.0 . . ? C05Z C04D C056 123.8(12) . . ? C04D C06V H06V 120.0 . . ? C071 C06V C04D 120.0 . . ? C071 C06V H06V 120.0 . . ? C06V C071 H071 120.0 . . ? C06V C071 C062 120.0 . . ? C062 C071 H071 120.0 . . ? O063 C062 C071 110.8(15) . . ? O063 C062 C06P 129.0(15) . . ? C06P C062 C071 120.0 . . ? C062 C06P H06P 120.0 . . ? C05Z C06P C062 120.0 . . ? C05Z C06P H06P 120.0 . . ? C04D C05Z H05Z 120.0 . . ? C06P C05Z C04D 120.0 . . ? C06P C05Z H05Z 120.0 . . ? N6 C04N H04N 117.4 4_655 . ? C05H C04N N6 125(3) . 4_655 ? C05H C04N H04N 117.4 . . ? C04N C05H H05H 117.0 . . ? C04N C05H C07I 126(3) . . ? C07I C05H H05H 117.0 . . ? C05H C07I C56 110(3) . . ? C07W C07I C56 120(3) . . ? C07W C07I C05H 128(3) . . ? N6 C05P C03V 119(2) 4_655 . ? N6 C05P C56 127.3(18) 4_655 . ? C03V C05P C56 114(2) . . ? O009 C04T H04D 109.5 . . ? O009 C04T H04E 109.5 . . ? O009 C04T H04F 109.5 . . ? H04D C04T H04E 109.5 . . ? H04D C04T H04F 109.5 . . ? H04E C04T H04F 109.5 . . ? C029 C04Z H04G 109.5 . . ? C029 C04Z H04H 109.5 . . ? C029 C04Z H04I 109.5 . . ? H04G C04Z H04H 109.5 . . ? H04G C04Z H04I 109.5 . . ? H04H C04Z H04I 109.5 . . ? C01F C050 C01F 130(3) 3_565 . ? C01F C050 H050 114.9 . . ? C01F C050 H050 114.9 3_565 . ? C041 C055 H05A 109.5 . . ? C041 C055 H05B 109.5 . . ? C041 C055 H05C 109.5 . . ? H05A C055 H05B 109.5 . . ? H05A C055 H05C 109.5 . . ? H05B C055 H05C 109.5 . . ? O063 C074 H07A 109.5 . . ? O063 C074 H07B 109.5 . . ? O063 C074 H07C 109.5 . . ? H07A C074 H07B 109.5 . . ? H07A C074 H07C 109.5 . . ? H07B C074 H07C 109.5 . . ? C07I C07W H07D 109.5 . . ? C07I C07W H07E 109.5 . . ? C07I C07W H07F 109.5 . . ? H07D C07W H07E 109.5 . . ? H07D C07W H07F 109.5 . . ? H07E C07W H07F 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 Cd01 N00C 2.32(2) . ? Cd01 N00I 2.268(15) . ? Cd01 N00L 2.418(8) . ? Cd01 N6 2.24(2) . ? Cd01 N00U 2.267(15) . ? Cd01 N01Q 2.335(9) . ? Cd03 N1 2.331(9) . ? Cd03 N00S 2.260(17) . ? Cd03 N00Q 2.161(19) . ? Cd03 N05A 2.310(11) . ? Cd03 N04S 2.359(16) . ? Cd03 N00X 2.369(9) . ? O009 C02E 1.356(14) . ? O009 C04T 1.47(2) . ? O063 C062 1.311(16) . ? O063 C074 1.62(3) . ? N1 C04X 1.3900 . ? N1 C04E 1.3900 . ? C04X C04R 1.3900 . ? C04X C07E 1.5403(11) . ? C04R H04R 0.9500 . ? C04R C056 1.3900 . ? C056 C04B 1.3900 . ? C056 C04D 1.542(13) . ? C04B H04B 0.9500 . ? C04B C04E 1.3900 . ? C04E C01W 1.405(12) . ? N00C C030 1.37(2) 4_655 ? N00C C03D 1.28(3) 4_655 ? N00I C03V 1.29(2) 4_655 ? N00I C026 1.38(2) 4_655 ? N00L C01M 1.3900 . ? N00L C03J 1.3900 . ? C01M H01M 0.9500 . ? C01M C00N 1.3900 . ? C00N C02U 1.3900 . ? C00N C01B 1.446(18) . ? C02U H02U 0.9500 . ? C02U C03R 1.3900 . ? C03R H03R 0.9500 . ? C03R C03J 1.3900 . ? C03J C04G 1.5401(11) . ? N6 C04N 1.54(3) 4_655 ? N6 C05P 1.25(2) 4_655 ? N00S C03N 1.37(2) . ? N00S C061 1.43(3) . ? N00U C039 1.44(2) . ? N00U C04G 1.236(17) . ? N00Q C01I 1.33(3) . ? N00Q C02D 1.58(2) . ? N05A C06J 1.3900 . ? N05A C07E 1.3900 . ? C06J H06J 0.9500 . ? C06J C058 1.3900 . ? C058 H058 0.9500 . ? C058 C05M 1.3900 . ? C05M H05M 0.9500 . ? C05M C06U 1.3900 . ? C06U H06U 0.9500 . ? C06U C07E 1.3900 . ? C030 C01T 1.36(2) . ? C030 C026 1.49(3) . ? C01T H01T 0.9500 . ? C01T C029 1.27(2) . ? C029 C04W 1.41(3) . ? C029 C04Z 1.45(2) . ? C04W H04A 0.9900 . ? C04W H04C 0.9900 . ? C04W C03D 1.40(3) . ? C03D H03D 0.9500 . ? C03V C04P 1.39(3) . ? C03V C05P 1.5400(11) . ? C04P H04P 0.9500 . ? C04P C02J 1.50(2) . ? C02J C02F 1.32(2) . ? C02J C02B 1.44(2) . ? C02F H02F 0.9500 . ? C02F C026 1.40(2) . ? C00M H00M 0.9500 . ? C00M C010 1.39(2) . ? C00M C01D 1.251(18) . ? C03N C02K 1.42(2) . ? C03N C01I 1.5400(11) . ? C02K H02K 0.9500 . ? C02K C01Z 1.39(2) . ? C01Z C03X 1.33(2) . ? C01Z C010 1.41(2) . ? C03X H03X 0.9500 . ? C03X C061 1.36(3) . ? C061 C48 1.43(3) . ? C00V C00Y 1.33(2) . ? C00V C016 1.5401(11) . ? C00V C01D 1.41(2) . ? C00W H00W 0.9500 . ? C00W C016 1.310(16) 2_665 ? C00W C016 1.310(16) . ? C00Y H00Y 0.9500 . ? C00Y C02C 1.45(2) . ? C010 C02C 1.46(2) . ? C013 C01F 1.38(2) . ? C013 C01Y 1.52(2) . ? C013 C02R 1.42(2) . ? C016 C01B 1.43(2) . ? C01B C01N 1.403(17) . ? C01D H01D 0.9500 . ? C039 C034 1.48(3) . ? C039 C046 1.33(2) . ? C034 H034 0.9500 . ? C034 C04L 1.41(3) . ? C04L C05E 1.43(2) . ? C04L C04K 1.51(2) . ? C05E H05E 0.9500 . ? C05E C04G 1.42(2) . ? C48 C084 1.3900 . ? C48 N04S 1.3900 . ? C084 H084 0.9500 . ? C084 C1 1.3900 . ? C1 H1 0.9500 . ? C1 C21 1.3900 . ? C21 H21 0.9500 . ? C21 C07G 1.3900 . ? C07G H07G 0.9500 . ? C07G N04S 1.3900 . ? C01F C01K 1.49(2) . ? C01F C050 1.330(19) . ? C01I C01V 1.28(3) . ? C01V H01V 0.9500 . ? C01V C041 1.49(3) . ? C041 C03H 1.24(3) . ? C041 C055 1.51(3) . ? C03H H03H 0.9500 . ? C03H C02D 1.36(3) . ? C02D H02D 0.9500 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C56 C07I 1.56(4) . ? C56 C05P 1.55(3) . ? C01K C01R 1.37(2) . ? C01K C02S 1.35(2) . ? C01N H01N 0.9500 . ? C046 N01Q 1.3900 . ? C046 C052 1.3900 . ? N01Q C06F 1.3900 . ? C06F H06F 0.9500 . ? C06F C06K 1.3900 . ? C06K H06K 0.9500 . ? C06K C06B 1.3900 . ? C06B H06B 0.9500 . ? C06B C052 1.3900 . ? C052 H052 0.9500 . ? C01R H01R 0.9500 . ? C01R C02P 1.38(2) . ? C01W C068 1.3900 . ? C01W N00X 1.3900 . ? C068 H068 0.9500 . ? C068 C05S 1.3900 . ? C05S H05S 0.9500 . ? C05S C01Y 1.3900 . ? C01Y C033 1.3900 . ? C033 H033 0.9500 . ? C033 N00X 1.3900 . ? C02B C02G 1.47(2) . ? C02B C02P 1.43(2) . ? C02C H02C 0.9500 . ? C03O H03O 0.9500 . ? C03O C02E 1.3900 . ? C03O C03I 1.3900 . ? C02E C02Y 1.3900 . ? C02Y H02Y 0.9500 . ? C02Y C049 1.3900 . ? C049 H049 0.9500 . ? C049 C04K 1.3900 . ? C04K C03I 1.3900 . ? C03I H03I 0.9500 . ? C02G H02G 0.9500 . ? C02G C02S 1.30(2) . ? C02P H02P 0.9500 . ? C02R H02A 0.9900 . ? C02R H02B 0.9900 . ? C02S H02S 0.9500 . ? C04D C06V 1.3900 . ? C04D C05Z 1.3900 . ? C06V H06V 0.9500 . ? C06V C071 1.3900 . ? C071 H071 0.9500 . ? C071 C062 1.3900 . ? C062 C06P 1.3900 . ? C06P H06P 0.9500 . ? C06P C05Z 1.3900 . ? C05Z H05Z 0.9500 . ? C04N H04N 0.9500 . ? C04N C05H 1.29(3) . ? C05H H05H 0.9500 . ? C05H C07I 1.44(4) . ? C07I C07W 1.40(4) . ? C04T H04D 0.9800 . ? C04T H04E 0.9800 . ? C04T H04F 0.9800 . ? C04Z H04G 0.9800 . ? C04Z H04H 0.9800 . ? C04Z H04I 0.9800 . ? C050 H050 0.9500 . ? C055 H05A 0.9800 . ? C055 H05B 0.9800 . ? C055 H05C 0.9800 . ? C074 H07A 0.9800 . ? C074 H07B 0.9800 . ? C074 H07C 0.9800 . ? C07W H07D 0.9800 . ? C07W H07E 0.9800 . ? C07W H07F 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cd01 N00L C01M C00N 167.5(8) . . . . ? Cd01 N00L C03J C03R -168.7(7) . . . . ? Cd01 N00L C03J C04G 11.2(11) . . . . ? Cd01 N00U C039 C034 -174.0(13) . . . . ? Cd01 N00U C039 C046 2(2) . . . . ? Cd01 N00U C04G C03J -9(3) . . . . ? Cd01 N00U C04G C05E 175.8(15) . . . . ? Cd01 N01Q C06F C06K 162.5(9) . . . . ? Cd03 N1 C04X C04R 175.7(8) . . . . ? Cd03 N1 C04X C07E 5.5(11) . . . . ? Cd03 N1 C04E C04B -175.5(8) . . . . ? Cd03 N1 C04E C01W 9.2(11) . . . . ? Cd03 N00S C03N C02K -165.1(12) . . . . ? Cd03 N00S C03N C01I 11(2) . . . . ? Cd03 N00S C061 C03X 163.9(16) . . . . ? Cd03 N00S C061 C48 -23(3) . . . . ? Cd03 N00Q C01I C03N -18(2) . . . . ? Cd03 N00Q C01I C01V 163.6(19) . . . . ? Cd03 N00Q C02D C03H -158.6(17) . . . . ? Cd03 N05A C06J C058 -176.3(11) . . . . ? Cd03 N05A C07E C04X -9.3(13) . . . . ? Cd03 N05A C07E C06U 176.7(10) . . . . ? O009 C02E C02Y C049 178.7(13) . . . . ? O063 C062 C06P C05Z 175(2) . . . . ? N1 C04X C04R C056 0.0 . . . . ? N1 C04X C07E N05A 2.7(15) . . . . ? N1 C04X C07E C06U 176.8(9) . . . . ? N1 C04E C01W C068 166.9(8) . . . . ? N1 C04E C01W N00X -12.4(13) . . . . ? C04X N1 C04E C04B 0.0 . . . . ? C04X N1 C04E C01W -175.3(12) . . . . ? C04X C04R C056 C04B 0.0 . . . . ? C04X C04R C056 C04D 175.1(14) . . . . ? C04R C04X C07E N05A -166.9(9) . . . . ? C04R C04X C07E C06U 7.2(15) . . . . ? C04R C056 C04B C04E 0.0 . . . . ? C04R C056 C04D C06V 27.1(15) . . . . ? C04R C056 C04D C05Z -157.6(10) . . . . ? C056 C04B C04E N1 0.0 . . . . ? C056 C04B C04E C01W 174.5(14) . . . . ? C056 C04D C06V C071 175.5(15) . . . . ? C056 C04D C05Z C06P -175.1(17) . . . . ? C04B C056 C04D C06V -157.7(9) . . . . ? C04B C056 C04D C05Z 17.6(16) . . . . ? C04B C04E C01W C068 -8.0(15) . . . . ? C04B C04E C01W N00X 172.7(8) . . . . ? C04E N1 C04X C04R 0.0 . . . . ? C04E N1 C04X C07E -170.3(12) . . . . ? C04E C01W C068 C05S -179.3(14) . . . . ? C04E C01W N00X Cd03 10.4(12) . . . . ? C04E C01W N00X C033 179.3(13) . . . . ? N00C C030 C01T C029 -2(3) 4_655 . . . ? N00C C030 C026 N00I -15(2) 4_655 . . 4_655 ? N00C C030 C026 C02F 162.9(15) 4_655 . . . ? N00I C03V C04P C02J 1(3) 4_655 . . . ? N00I C03V C05P N6 18(3) 4_655 . . 4_655 ? N00I C03V C05P C56 -153(2) 4_655 . . . ? N00L C01M C00N C02U 0.0 . . . . ? N00L C01M C00N C01B -178.7(13) . . . . ? N00L C03J C04G N00U -2(2) . . . . ? N00L C03J C04G C05E 173.5(13) . . . . ? C01M N00L C03J C03R 0.0 . . . . ? C01M N00L C03J C04G 179.9(12) . . . . ? C01M C00N C02U C03R 0.0 . . . . ? C01M C00N C01B C016 -45.0(19) . . . . ? C01M C00N C01B C01N 123.4(10) . . . . ? C00N C02U C03R C03J 0.0 . . . . ? C00N C01B C01N C01B -169.1(14) . . . 2_665 ? C02U C00N C01B C016 136.3(13) . . . . ? C02U C00N C01B C01N -55.3(15) . . . . ? C02U C03R C03J N00L 0.0 . . . . ? C02U C03R C03J C04G -179.8(15) . . . . ? C03R C03J C04G N00U 177.4(15) . . . . ? C03R C03J C04G C05E -7(2) . . . . ? C03J N00L C01M C00N 0.0 . . . . ? N6 C04N C05H C07I 0(5) 4_655 . . . ? N00S C03N C02K C01Z 1(3) . . . . ? N00S C03N C01I N00Q 3(2) . . . . ? N00S C03N C01I C01V -178.5(19) . . . . ? N00S C061 C48 C084 -168.7(16) . . . . ? N00S C061 C48 N04S 17(3) . . . . ? N00U C039 C034 C04L -5(3) . . . . ? N00U C039 C046 N01Q -8(2) . . . . ? N00U C039 C046 C052 164.8(14) . . . . ? N00Q C01I C01V C041 -5(4) . . . . ? N05A C06J C058 C05M 0.0 . . . . ? C06J N05A C07E C04X 174.0(14) . . . . ? C06J N05A C07E C06U 0.0 . . . . ? C06J C058 C05M C06U 0.0 . . . . ? C058 C05M C06U C07E 0.0 . . . . ? C05M C06U C07E C04X -174.1(14) . . . . ? C05M C06U C07E N05A 0.0 . . . . ? C07E C04X C04R C056 168.9(14) . . . . ? C07E N05A C06J C058 0.0 . . . . ? C030 C01T C029 C04W -3(3) . . . . ? C030 C01T C029 C04Z -177.8(19) . . . . ? C01T C030 C026 N00I 155.8(17) . . . 4_655 ? C01T C030 C026 C02F -27(3) . . . . ? C01T C029 C04W C03D 8(3) . . . . ? C029 C04W C03D N00C -8(5) . . . 4_655 ? C03V C04P C02J C02F 2(2) . . . . ? C03V C04P C02J C02B -177.1(16) . . . . ? C04P C03V C05P N6 -164(2) . . . 4_655 ? C04P C03V C05P C56 24(3) . . . . ? C04P C02J C02F C026 -2(3) . . . . ? C04P C02J C02B C02G 27(3) . . . . ? C04P C02J C02B C02P -144.5(16) . . . . ? C02J C02F C026 N00I 0(3) . . . 4_655 ? C02J C02F C026 C030 -177.9(17) . . . . ? C02J C02B C02G C02S -178(2) . . . . ? C02J C02B C02P C01R 176.8(17) . . . . ? C02F C02J C02B C02G -153(2) . . . . ? C02F C02J C02B C02P 36(3) . . . . ? C026 C030 C01T C029 -172(2) . . . . ? C00M C010 C02C C00Y -1(2) . . . . ? C03N N00S C061 C03X -5(3) . . . . ? C03N N00S C061 C48 168.3(19) . . . . ? C03N C02K C01Z C03X -6(2) . . . . ? C03N C02K C01Z C010 177.6(15) . . . . ? C03N C01I C01V C041 177.2(14) . . . . ? C02K C03N C01I N00Q 178.9(16) . . . . ? C02K C03N C01I C01V -3(3) . . . . ? C02K C01Z C03X C061 5(3) . . . . ? C02K C01Z C010 C00M -23(3) . . . . ? C02K C01Z C010 C02C 157.6(15) . . . . ? C01Z C03X C061 N00S 0(4) . . . . ? C01Z C03X C061 C48 -171(2) . . . . ? C01Z C010 C02C C00Y 178.2(14) . . . . ? C03X C01Z C010 C00M 160.7(19) . . . . ? C03X C01Z C010 C02C -19(3) . . . . ? C03X C061 C48 C084 3(4) . . . . ? C03X C061 C48 N04S -171(2) . . . . ? C061 N00S C03N C02K 4(3) . . . . ? C061 N00S C03N C01I 179.8(17) . . . . ? C061 C48 C084 C1 -174(2) . . . . ? C061 C48 N04S Cd03 -5(2) . . . . ? C061 C48 N04S C07G 174(2) . . . . ? C00V C00Y C02C C010 -2(2) . . . . ? C00V C016 C01B C00N -23(2) . . . . ? C00V C016 C01B C01N 167.7(12) . . . . ? C00W C016 C01B C00N 167.3(12) . . . . ? C00W C016 C01B C01N -1.5(19) . . . . ? C00Y C00V C016 C00W 136.6(15) . . . . ? C00Y C00V C016 C01B -33(2) . . . . ? C00Y C00V C01D C00M -1(2) . . . . ? C010 C00M C01D C00V -2(3) . . . . ? C010 C01Z C03X C061 -178(2) . . . . ? C013 C01F C01K C01R 109(2) . . . . ? C013 C01F C01K C02S -67(3) . . . . ? C013 C01F C050 C01F 0.9(11) . . . 3_565 ? C013 C01Y C033 N00X -167.5(14) . . . . ? C016 C00V C00Y C02C -179.3(13) . . . . ? C016 C00V C01D C00M -179.1(14) . . . . ? C016 C00W C016 C00V -168.3(15) 2_665 . . . ? C016 C00W C016 C01B 0.8(10) 2_665 . . . ? C016 C01B C01N C01B 0.7(9) . . . 2_665 ? C01B C00N C02U C03R 178.7(13) . . . . ? C01D C00M C010 C01Z -176.4(17) . . . . ? C01D C00M C010 C02C 3(2) . . . . ? C01D C00V C00Y C02C 3(2) . . . . ? C01D C00V C016 C00W -46(2) . . . . ? C01D C00V C016 C01B 144.9(15) . . . . ? C039 N00U C04G C03J 177.6(16) . . . . ? C039 N00U C04G C05E 2(3) . . . . ? C039 C034 C04L C05E 8(3) . . . . ? C039 C034 C04L C04K -176.4(17) . . . . ? C039 C046 N01Q Cd01 10.0(15) . . . . ? C039 C046 N01Q C06F 173.1(16) . . . . ? C039 C046 C052 C06B -172.5(17) . . . . ? C034 C039 C046 N01Q 167.8(16) . . . . ? C034 C039 C046 C052 -19(3) . . . . ? C034 C04L C05E C04G -6(3) . . . . ? C034 C04L C04K C049 -27(2) . . . . ? C034 C04L C04K C03I 155.5(15) . . . . ? C04L C05E C04G C03J -174.8(16) . . . . ? C04L C05E C04G N00U 1(3) . . . . ? C04L C04K C03I C03O 177.3(14) . . . . ? C05E C04L C04K C049 148.1(16) . . . . ? C05E C04L C04K C03I -29(2) . . . . ? C04G N00U C039 C034 0(3) . . . . ? C04G N00U C039 C046 176(2) . . . . ? C48 C084 C1 C21 0.0 . . . . ? C084 C48 N04S Cd03 -179.3(15) . . . . ? C084 C48 N04S C07G 0.0 . . . . ? C084 C1 C21 C07G 0.0 . . . . ? C1 C21 C07G N04S 0.0 . . . . ? C21 C07G N04S Cd03 179.2(16) . . . . ? C21 C07G N04S C48 0.0 . . . . ? N04S C48 C084 C1 0.0 . . . . ? C01F C013 C01Y C05S 120.9(16) . . . . ? C01F C013 C01Y C033 -72.1(19) . . . . ? C01F C013 C02R C013 1.0(12) . . . 3_565 ? C01F C01K C01R C02P -172.7(17) . . . . ? C01F C01K C02S C02G 171(2) . . . . ? C01I N00Q C02D C03H 5(3) . . . . ? C01I C03N C02K C01Z -174.2(16) . . . . ? C01I C01V C041 C03H 6(3) . . . . ? C01I C01V C041 C055 178.5(19) . . . . ? C01V C041 C03H C02D -2(3) . . . . ? C041 C03H C02D N00Q -4(3) . . . . ? C02D N00Q C01I C03N 177.6(13) . . . . ? C02D N00Q C01I C01V -1(3) . . . . ? C01K C01F C050 C01F -173.5(17) . . . 3_565 ? C01K C01R C02P C02B -4(3) . . . . ? C046 C039 C034 C04L 179(2) . . . . ? C046 N01Q C06F C06K 0.0 . . . . ? N01Q C046 C052 C06B 0.0 . . . . ? N01Q C06F C06K C06B 0.0 . . . . ? C06F C06K C06B C052 0.0 . . . . ? C06K C06B C052 C046 0.0 . . . . ? C052 C046 N01Q Cd01 -163.1(9) . . . . ? C052 C046 N01Q C06F 0.0 . . . . ? C01R C01K C02S C02G -6(3) . . . . ? C01W C068 C05S C01Y 0.0 . . . . ? C068 C01W N00X Cd03 -168.9(8) . . . . ? C068 C01W N00X C033 0.0 . . . . ? C068 C05S C01Y C013 166.4(15) . . . . ? C068 C05S C01Y C033 0.0 . . . . ? C05S C01Y C033 N00X 0.0 . . . . ? C01Y C013 C01F C01K -12(3) . . . . ? C01Y C013 C01F C050 173.6(13) . . . . ? C01Y C013 C02R C013 -174.9(16) . . . 3_565 ? C01Y C033 N00X Cd03 168.6(9) . . . . ? C01Y C033 N00X C01W 0.0 . . . . ? N00X C01W C068 C05S 0.0 . . . . ? C02B C02J C02F C026 176.6(15) . . . . ? C02B C02G C02S C01K 7(4) . . . . ? C03O C02E C02Y C049 0.0 . . . . ? C02E C03O C03I C04K 0.0 . . . . ? C02E C02Y C049 C04K 0.0 . . . . ? C02Y C049 C04K C04L -177.2(15) . . . . ? C02Y C049 C04K C03I 0.0 . . . . ? C049 C04K C03I C03O 0.0 . . . . ? C04K C04L C05E C04G 178.6(17) . . . . ? C03I C03O C02E O009 -178.4(15) . . . . ? C03I C03O C02E C02Y 0.0 . . . . ? C02G C02B C02P C01R 4(2) . . . . ? C02P C02B C02G C02S -6(3) . . . . ? C02R C013 C01F C01K 172.6(13) . . . . ? C02R C013 C01F C050 -2(2) . . . . ? C02R C013 C01Y C05S -63.2(16) . . . . ? C02R C013 C01Y C033 103.8(12) . . . . ? C02S C01K C01R C02P 4(3) . . . . ? C04D C056 C04B C04E -175.4(13) . . . . ? C04D C06V C071 C062 0.0 . . . . ? C06V C04D C05Z C06P 0.0 . . . . ? C06V C071 C062 O063 -175.4(17) . . . . ? C06V C071 C062 C06P 0.0 . . . . ? C071 C062 C06P C05Z 0.0 . . . . ? C062 C06P C05Z C04D 0.0 . . . . ? C05Z C04D C06V C071 0.0 . . . . ? C04N C05H C07I C56 13(5) . . . . ? C04N C05H C07I C07W 180(4) . . . . ? C07I C56 C05P N6 14(4) . . . 4_655 ? C07I C56 C05P C03V -175(2) . . . . ? C05P C03V C04P C02J -176.0(17) . . . . ? C05P C56 C07I C05H -19(4) . . . . ? C05P C56 C07I C07W 173(3) . . . . ? C04T O009 C02E C03O -14.6(19) . . . . ? C04T O009 C02E C02Y 166.8(12) . . . . ? C04Z C029 C04W C03D -177(2) . . . . ? C050 C01F C01K C01R -78(2) . . . . ? C050 C01F C01K C02S 106(2) . . . . ? C055 C041 C03H C02D -174.0(18) . . . . ? C074 O063 C062 C071 -166.7(15) . . . . ? C074 O063 C062 C06P 18(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.333 -0.813 -0.973 24286.8 6314.4 ? 2 0.000 0.250 0.250 192.0 55.5 ? 3 0.000 0.750 0.750 192.0 54.5 ? 4 0.500 0.250 0.750 192.0 54.5 ? 5 0.500 0.750 0.250 192.0 55.5 ?