#------------------------------------------------------------------------------ #$Date: 2021-05-26 00:23:19 +0300 (Wed, 26 May 2021) $ #$Revision: 265485 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518739.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_4518739 loop_ _publ_author_name 'Kubota, Koji' 'Miura, Daiyo' 'Takeuchi, Takumi' 'Osaki, Shun' 'Ito, Hajime' _publ_section_title ; Synthesis of Chiral \a-Amino Tertiary Boronates via the Catalytic Enantioselective Nucleophilic Borylation of Dialkyl Ketimines ; _journal_name_full 'ACS Catalysis' _journal_page_first 6733 _journal_page_last 6740 _journal_paper_doi 10.1021/acscatal.1c01689 _journal_year 2021 _chemical_absolute_configuration syn _chemical_formula_moiety '2(C26 H39 B N O3 P)' _chemical_formula_sum 'C52 H78 B2 N2 O6 P2' _chemical_formula_weight 910.72 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-12-01 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 111.6360(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.83470(10) _cell_length_b 33.8529(3) _cell_length_c 10.56040(10) _cell_measurement_reflns_used 10259 _cell_measurement_temperature 123 _cell_measurement_theta_max 73.3000 _cell_measurement_theta_min 4.6680 _cell_volume 2603.57(5) _computing_cell_refinement 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 123 _diffrn_detector 'PLATUS 200K area detector' _diffrn_detector_area_resol_mean 5.811 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 0.941 _diffrn_measured_fraction_theta_max 0.910 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -18.00 9.00 0.50 3.89 -- 5.00 43.00 3.00 54 2 \w -83.00 26.00 0.50 3.89 -- 5.00 52.00 148.00 218 3 \w -182.00-157.00 0.50 3.89 -- -96.30 43.00 3.00 50 4 \w -95.00 -48.00 0.50 3.89 -- -96.30 52.00 148.00 94 5 \w 10.00 38.00 0.50 3.89 -- 5.00 43.00 3.00 56 6 \w -89.00 -9.00 0.50 3.89 -- -96.30 43.00-120.00 160 7 \w -186.00-107.00 0.50 3.89 -- -96.30 29.00-150.00 158 8 \w -86.00 -11.00 0.50 3.89 -- -96.30 29.00-150.00 150 9 \w -180.00 -7.00 0.50 3.89 -- -96.30 43.00 30.00 346 10 \w -180.00-134.00 0.50 3.89 -- -96.30 43.00-120.00 92 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB P200' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0804474000 _diffrn_orient_matrix_UB_12 0.0184694000 _diffrn_orient_matrix_UB_13 0.1431896000 _diffrn_orient_matrix_UB_21 -0.1559717000 _diffrn_orient_matrix_UB_22 0.0307356000 _diffrn_orient_matrix_UB_23 -0.0414976000 _diffrn_orient_matrix_UB_31 -0.1181170000 _diffrn_orient_matrix_UB_32 -0.0280119000 _diffrn_orient_matrix_UB_33 0.0489092000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0223 _diffrn_reflns_av_unetI/netI 0.0268 _diffrn_reflns_Laue_measured_fraction_full 0.941 _diffrn_reflns_Laue_measured_fraction_max 0.910 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 12604 _diffrn_reflns_point_group_measured_fraction_full 0.791 _diffrn_reflns_point_group_measured_fraction_max 0.752 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.768 _diffrn_reflns_theta_min 4.690 _diffrn_source 'rotating anode X-ray generator' _diffrn_source_type micromax007 _exptl_absorpt_coefficient_mu 1.132 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.57721 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.162 _exptl_crystal_description block _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.229 _refine_diff_density_min -0.244 _refine_diff_density_rms 0.037 _refine_ls_abs_structure_details ; Flack x determined using 2815 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.075(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 701 _refine_ls_number_reflns 7917 _refine_ls_number_restraints 349 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.0332 _refine_ls_R_factor_gt 0.0324 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0744P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0931 _refine_ls_wR_factor_ref 0.0939 _reflns_Friedel_coverage 0.625 _reflns_Friedel_fraction_full 0.635 _reflns_Friedel_fraction_max 0.589 _reflns_number_gt 7650 _reflns_number_total 7917 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs1c01689_si_002.cif _cod_data_source_block mur_20200210 _cod_database_code 4518739 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 94.15 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C00E \\sim C01O \\sim C01B \\sim C01N \\sim C01I \\sim C00H: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C01L \\sim C01Q \\sim C01P \\sim C01M \\sim C00O \\sim C010: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C00H \\sim C00E \\sim C01O \\sim C01B \\sim C01N \\sim C01I \\sim C1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C1A \\sim C0AA \\sim C1AA \\sim C2AA \\sim C3AA \\sim C4AA \\sim C5AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C01R \\sim C01M \\sim C00O \\sim C010 \\sim C01L \\sim C01Q \\sim C01P: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C6AA \\sim C0 \\sim C7AA \\sim C8AA \\sim C9AA \\sim C0BA \\sim C01S: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 3. Rigid body (RIGU) restrains C01I, C01N, C01B, C01O, C00E, C00H with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C01L, C01Q, C01P, C01M, C00O, C010 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C00H, C00E, C01O, C01B, C01N, C01I, C1 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C1A, C0AA, C1AA, C2AA, C3AA, C4AA, C5AA with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C01M, C00O, C010, C01L, C01Q, C01P, C01R with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C01S, C0BA, C6AA, C0, C7AA, C8AA, C9AA with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Others Fixed Sof: C00H(0.5) H00L(0.5) C00E(0.5) C01O(0.5) C01B(0.5) H01Z(0.5) C01N(0.5) H01(0.5) C01I(0.5) H0AA(0.5) C01M(0.5) C00O(0.5) C010(0.5) H010(0.5) C01L(0.5) H01S(0.5) C01Q(0.5) H01T(0.5) C01P(0.5) H01U(0.5) C01R(0.5) H01V(0.5) H01W(0.5) H01X(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C1A(0.5) H1AB(0.5) H1AC(0.5) H1AD(0.5) C0AA(0.5) C1AA(0.5) H1AE(0.5) C2AA(0.5) H2AB(0.5) C3AA(0.5) H3AB(0.5) C4AA(0.5) H4AB(0.5) C5AA(0.5) C6AA(0.5) C0(0.5) H0(0.5) C7AA(0.5) H7AA(0.5) C8AA(0.5) H8AA(0.5) C9AA(0.5) H9AA(0.5) C0BA(0.5) C01S(0.5) H01Y(0.5) HN(0.5) HO(0.5) 5.a Riding coordinates: N009(H009) 5.b Aromatic/amide H refined with riding coordinates: N00A(H00K), C00C(H00C), C00H(H00L), C01B(H01Z), C01N(H01), C01I(H0AA), C00M(H00M), C00P(H00P), C00Q(H00Q), C00V(H00V), C011(H011), C012(H012), C018(H018), C010(H010), C01L(H01S), C01Q(H01T), C01P(H01U), C1AA(H1AE), C2AA(H2AB), C3AA(H3AB), C4AA(H4AB), C0(H0), C7AA(H7AA), C8AA(H8AA), C9AA(H9AA) 5.c Fitted hexagon refined as free rotating group: C00H(C00E,C01O,C01B,C01N,C01I), C01M(C00O,C010,C01L,C01Q,C01P) 5.d Idealised Me refined as rotating group: C00G(H00A,H00B,H00D), C00S(H00N,H00O,H00R), C00T(H00E,H00F,H00G), C00X(H00S, H00T,H00U), C00Y(H00H,H00I,H00J), C013(H1AA,H,HA), C014(H01A,H01B,H01C), C016(H01D,H01E,H01F), C017(H01G,H01H,H01I), C019(H01J,H01K,H01L), C01A(H2AA,HB, HC), C01C(H3AA,HD,HE), C01D(H4AA,HF,HG), C01E(H01M,H01N,H01O), C01F(H5AA,HH, HI), C01H(H6AA,HJ,HK), C01J(H0BA,HL,HM), C01K(H01P,H01Q,H01R), C01R(H01V,H01W, H01X), C1(H1A,H1B,H1C), C1A(H1AB,H1AC,H1AD), C01S(H01Y,HN,HO) ; _shelx_res_file ; TITL mur_20200210_a.res in P2(1) mur_20200210.res created by SHELXL-2018/1 at 15:28:43 on 01-Dec-2020 REM Old TITL mur_20200210_a.res in P2(1) REM SHELXT solution in P2(1) REM R1 0.119, Rweak 0.045, Alpha 0.006, Orientation as input REM Flack x = 0.260 ( 0.006 ) from Parsons' quotients REM Formula found by SHELXT: C53 Cl2 N3 O8 CELL 1.54184 7.8347 33.8529 10.5604 90 111.636 90 ZERR 2 0.0001 0.0003 0.0001 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H B N O P UNIT 104 156 4 4 12 4 SIMU 0.04 0.08 1.7 C00E C01O C01B C01N C01I C00H SIMU 0.04 0.08 1.7 C01L C01Q C01P C01M C00O C010 SIMU 0.04 0.08 1.7 C00H C00E C01O C01B C01N C01I C1 SIMU 0.04 0.08 1.7 C1A C0AA C1AA C2AA C3AA C4AA C5AA SIMU 0.04 0.08 1.7 C01R C01M C00O C010 C01L C01Q C01P SIMU 0.04 0.08 1.7 C6AA C0 C7AA C8AA C9AA C0BA C01S RIGU C01I C01N C01B C01O C00E C00H RIGU C01L C01Q C01P C01M C00O C010 RIGU C00H C00E C01O C01B C01N C01I C1 RIGU C1A C0AA C1AA C2AA C3AA C4AA C5AA RIGU C01M C00O C010 C01L C01Q C01P C01R RIGU C01S C0BA C6AA C0 C7AA C8AA C9AA L.S. 6 PLAN 21 list 4 fmap 2 acta REM REM REM WGHT 0.064900 0.074400 FVAR 0.63684 P01 6 0.098907 0.395290 0.245804 11.00000 0.02928 0.02679 = 0.02196 -0.00221 0.01245 -0.00275 P02 6 -0.318094 0.632702 0.390749 11.00000 0.01946 0.02577 = 0.03710 0.00725 0.00379 -0.00014 O003 5 0.229411 0.367151 -0.088084 11.00000 0.03407 0.02714 = 0.02348 -0.00199 0.01235 -0.00354 O004 5 0.028755 0.590776 0.788132 11.00000 0.04229 0.02671 = 0.02400 0.00165 0.01167 0.00495 O005 5 0.073667 0.582918 0.588263 11.00000 0.02912 0.03482 = 0.02786 -0.00260 0.01236 0.00149 O006 5 0.084657 0.307576 -0.145804 11.00000 0.04002 0.02598 = 0.02792 -0.00458 0.01511 -0.00641 O007 5 0.060892 0.373456 0.353342 11.00000 0.06285 0.04072 = 0.03292 -0.00434 0.03078 -0.01512 O008 5 -0.362339 0.598770 0.461202 11.00000 0.02722 0.02956 = 0.05690 0.01218 0.01209 0.00012 N009 4 0.215430 0.370098 0.171594 11.00000 0.02740 0.02584 = 0.02250 0.00108 0.01154 -0.00089 AFIX 3 H009 2 0.236250 0.385638 0.114484 11.00000 -1.20000 AFIX 0 N00A 4 -0.121723 0.655600 0.477910 11.00000 0.02256 0.03699 = 0.02733 0.00981 0.00256 -0.00411 AFIX 43 H00K 2 -0.068626 0.669426 0.434758 11.00000 -1.20000 AFIX 0 C00B 1 -0.035393 0.652624 0.630204 11.00000 0.02221 0.03204 = 0.02598 0.00359 0.00706 0.00078 C00C 1 0.490190 0.474368 0.468578 11.00000 0.03027 0.04533 = 0.02886 -0.00986 0.01003 -0.00902 AFIX 43 H00C 2 0.593035 0.474305 0.548914 11.00000 -1.20000 AFIX 0 C00D 1 0.396973 0.438947 0.423096 11.00000 0.03066 0.03678 = 0.02290 -0.00441 0.01240 -0.00155 C00F 1 -0.680123 0.659398 0.263336 11.00000 0.02431 0.02952 = 0.03777 -0.00068 0.00653 -0.00048 C00G 1 -0.006909 0.314210 0.106401 11.00000 0.03902 0.02822 = 0.03630 -0.00387 0.01921 -0.00849 AFIX 137 H00A 2 -0.003582 0.312512 0.198025 11.00000 -1.50000 H00B 2 -0.030253 0.288511 0.065114 11.00000 -1.50000 H00D 2 -0.102759 0.332010 0.054911 11.00000 -1.50000 AFIX 66 PART 1 C00H 1 -0.302804 0.652185 0.131054 10.50000 0.02574 0.02254 = 0.02234 0.00008 0.01135 -0.00469 AFIX 43 H00L 2 -0.326664 0.677323 0.156001 10.50000 -1.20000 AFIX 65 C00E 1 -0.282483 0.620558 0.219376 10.50000 0.01858 0.02578 = 0.02158 0.00035 0.01022 -0.00287 C01O 1 -0.246822 0.582986 0.182090 10.50000 0.01532 0.03228 = 0.02891 0.00035 0.00775 -0.00209 C01B 1 -0.231481 0.577039 0.056481 10.50000 0.03576 0.03351 = 0.03960 -0.00702 0.01786 -0.00457 AFIX 43 H01Z 2 -0.207621 0.551900 0.031534 10.50000 -1.20000 AFIX 65 C01N 1 -0.251802 0.608665 -0.031843 10.50000 0.03083 0.04691 = 0.02338 -0.01004 0.01214 -0.00548 AFIX 43 H01 2 -0.241538 0.604686 -0.115883 10.50000 -1.20000 AFIX 65 C01I 1 -0.287463 0.646238 0.005442 10.50000 0.03369 0.04144 = 0.02568 -0.00203 0.01297 -0.00733 AFIX 43 H0AA 2 -0.301059 0.667398 -0.053653 10.50000 -1.20000 AFIX 0 PART 0 C00I 1 0.178547 0.329569 0.108247 11.00000 0.02905 0.02342 = 0.02777 0.00140 0.01207 0.00065 C00J 1 0.238111 0.439342 0.304028 11.00000 0.03180 0.02976 = 0.01996 -0.00334 0.01211 -0.00051 C00K 1 -0.497187 0.669869 0.342175 11.00000 0.02351 0.02614 = 0.03416 0.00255 0.00369 -0.00055 C00L 1 0.061169 0.548811 0.778443 11.00000 0.03933 0.02581 = 0.02751 0.00566 0.00518 0.00521 C00M 1 0.436065 0.509472 0.399281 11.00000 0.04269 0.04127 = 0.03104 -0.00924 0.01679 -0.01359 AFIX 43 H00M 2 0.501530 0.532607 0.431919 11.00000 -1.20000 AFIX 0 C00N 1 0.138646 0.680125 0.680317 11.00000 0.02823 0.03212 = 0.03071 0.00370 0.00516 -0.00172 C00P 1 0.184451 0.475339 0.234034 11.00000 0.04277 0.03080 = 0.02480 -0.00173 0.00927 -0.00554 AFIX 43 H00P 2 0.080269 0.475991 0.154653 11.00000 -1.20000 AFIX 0 C00Q 1 -0.765234 0.728455 0.247369 11.00000 0.03554 0.03950 = 0.04225 0.00192 0.00470 0.01467 AFIX 43 H00Q 2 -0.854626 0.747877 0.214018 11.00000 -1.20000 AFIX 0 C00R 1 0.217780 0.359200 -0.227524 11.00000 0.04028 0.03076 = 0.02510 -0.00252 0.01757 -0.00102 C00S 1 -0.177238 0.665276 0.690725 11.00000 0.03357 0.03338 = 0.04621 0.00277 0.01902 0.00718 AFIX 137 H00N 2 -0.214719 0.691993 0.664336 11.00000 -1.50000 H00O 2 -0.123665 0.663592 0.788263 11.00000 -1.50000 H00R 2 -0.282144 0.648164 0.657469 11.00000 -1.50000 AFIX 0 C00T 1 0.406198 0.344920 -0.216715 11.00000 0.04857 0.04169 = 0.04218 0.00778 0.02758 0.00566 AFIX 137 H00E 2 0.496658 0.364361 -0.169873 11.00000 -1.50000 H00F 2 0.407234 0.340860 -0.306398 11.00000 -1.50000 H00G 2 0.433930 0.320504 -0.167035 11.00000 -1.50000 AFIX 0 C00U 1 0.067347 0.326521 -0.274819 11.00000 0.04355 0.03297 = 0.02546 -0.00439 0.01514 -0.00255 C00V 1 0.282203 0.509628 0.280028 11.00000 0.05571 0.03132 = 0.03006 -0.00259 0.01384 -0.00759 AFIX 43 H00V 2 0.244888 0.532936 0.230960 11.00000 -1.20000 AFIX 0 B00W 3 0.164795 0.334468 -0.044451 11.00000 0.02640 0.02316 = 0.02658 -0.00286 0.01142 -0.00027 C00X 1 -0.737353 0.617092 0.228975 11.00000 0.02319 0.03729 = 0.07418 -0.00983 0.00090 -0.00400 AFIX 137 H00S 2 -0.664172 0.605406 0.183317 11.00000 -1.50000 H00T 2 -0.864530 0.616144 0.170469 11.00000 -1.50000 H00U 2 -0.719872 0.602734 0.311217 11.00000 -1.50000 AFIX 0 C00Y 1 0.472371 0.401277 0.498973 11.00000 0.03998 0.04894 = 0.02579 0.00079 0.00522 0.00088 AFIX 137 H00H 2 0.544295 0.387815 0.455868 11.00000 -1.50000 H00I 2 0.372688 0.384627 0.497960 11.00000 -1.50000 H00J 2 0.548192 0.407377 0.591459 11.00000 -1.50000 AFIX 0 C00Z 1 0.150280 0.547744 0.668185 11.00000 0.02985 0.03254 = 0.04492 -0.00165 0.01331 0.00690 C011 1 -0.454476 0.709816 0.372947 11.00000 0.03224 0.02679 = 0.04737 0.00268 -0.00600 -0.00149 AFIX 43 H011 2 -0.334307 0.716939 0.424957 11.00000 -1.20000 AFIX 0 C012 1 -0.586881 0.738696 0.327704 11.00000 0.04912 0.02865 = 0.04381 0.00161 -0.00205 0.00649 AFIX 43 H012 2 -0.556705 0.764975 0.350983 11.00000 -1.20000 AFIX 0 C013 1 -0.126793 0.528948 0.729717 11.00000 0.04273 0.03913 = 0.04349 0.00350 0.01901 -0.00503 AFIX 137 H1AA 2 -0.184221 0.533714 0.794394 11.00000 -1.50000 H 2 -0.112369 0.501025 0.721310 11.00000 -1.50000 HA 2 -0.202084 0.539603 0.642781 11.00000 -1.50000 AFIX 0 C014 1 0.524158 0.320149 0.197572 11.00000 0.03306 0.05595 = 0.05628 0.01201 0.01183 0.01798 AFIX 137 H01A 2 0.517911 0.325992 0.107012 11.00000 -1.50000 H01B 2 0.622560 0.301900 0.239868 11.00000 -1.50000 H01C 2 0.545905 0.344073 0.249964 11.00000 -1.50000 AFIX 0 B015 3 0.021765 0.607948 0.669652 11.00000 0.01995 0.03080 = 0.02192 -0.00057 0.00610 0.00004 C016 1 0.322017 0.261277 0.120421 11.00000 0.07070 0.03274 = 0.05012 0.00339 0.01473 0.02015 AFIX 137 H01D 2 0.208380 0.249291 0.114759 11.00000 -1.50000 H01E 2 0.422503 0.244552 0.172140 11.00000 -1.50000 H01F 2 0.322625 0.264754 0.030369 11.00000 -1.50000 AFIX 0 C017 1 -0.126557 0.342697 -0.335503 11.00000 0.04168 0.05674 = 0.03514 -0.00172 0.00198 -0.00711 AFIX 137 H01G 2 -0.212769 0.321696 -0.345052 11.00000 -1.50000 H01H 2 -0.146678 0.353932 -0.423313 11.00000 -1.50000 H01I 2 -0.142951 0.362701 -0.276554 11.00000 -1.50000 AFIX 0 C018 1 -0.809098 0.689371 0.217315 11.00000 0.02342 0.04561 = 0.04072 -0.00101 0.00491 0.00453 AFIX 43 H018 2 -0.929578 0.682779 0.164216 11.00000 -1.20000 AFIX 0 C019 1 0.166708 0.397360 -0.307892 11.00000 0.05067 0.03720 = 0.03060 0.00440 0.01968 0.00265 AFIX 137 H01J 2 0.065114 0.409450 -0.292636 11.00000 -1.50000 H01K 2 0.132770 0.391789 -0.403182 11.00000 -1.50000 H01L 2 0.269904 0.415002 -0.278743 11.00000 -1.50000 AFIX 0 C01A 1 0.357123 0.553704 0.725106 11.00000 0.03060 0.04158 = 0.09795 -0.00153 0.01492 0.00995 AFIX 137 H2AA 2 0.397026 0.561279 0.652852 11.00000 -1.50000 HB 2 0.416435 0.529511 0.765342 11.00000 -1.50000 HC 2 0.388561 0.574085 0.793076 11.00000 -1.50000 AFIX 0 C01C 1 0.180107 0.533638 0.917701 11.00000 0.07348 0.04793 = 0.03673 0.01344 -0.00610 0.00710 AFIX 137 H3AA 2 0.291838 0.548649 0.951612 11.00000 -1.50000 HD 2 0.208504 0.506309 0.911127 11.00000 -1.50000 HE 2 0.115524 0.536318 0.978815 11.00000 -1.50000 AFIX 0 C01D 1 0.237133 0.676202 0.834767 11.00000 0.05054 0.05775 = 0.03365 -0.00385 0.00055 -0.02179 AFIX 137 H4AA 2 0.155914 0.684218 0.879382 11.00000 -1.50000 HF 2 0.344262 0.692726 0.864406 11.00000 -1.50000 HG 2 0.272961 0.649204 0.857333 11.00000 -1.50000 AFIX 0 C01E 1 0.097428 0.295618 -0.369136 11.00000 0.07808 0.04562 = 0.04127 -0.01818 0.03085 -0.01158 AFIX 137 H01M 2 0.209965 0.281734 -0.322232 11.00000 -1.50000 H01N 2 0.104346 0.308360 -0.448315 11.00000 -1.50000 H01O 2 -0.003049 0.277262 -0.396369 11.00000 -1.50000 AFIX 0 C01F 1 0.274840 0.668718 0.613524 11.00000 0.03035 0.05763 = 0.05649 -0.01177 0.01911 -0.01626 AFIX 137 H5AA 2 0.301195 0.640985 0.626198 11.00000 -1.50000 HH 2 0.386317 0.683489 0.654583 11.00000 -1.50000 HI 2 0.222474 0.674521 0.517875 11.00000 -1.50000 AFIX 0 C01G 1 0.342129 0.301741 0.190973 11.00000 0.04232 0.03330 = 0.03440 0.00833 0.01081 0.01113 C01H 1 0.085521 0.723263 0.647772 11.00000 0.04328 0.03371 = 0.08484 0.01123 0.00508 -0.00650 AFIX 137 H6AA 2 0.011220 0.725852 0.552818 11.00000 -1.50000 HJ 2 0.194505 0.738961 0.668487 11.00000 -1.50000 HK 2 0.017343 0.732174 0.701491 11.00000 -1.50000 AFIX 0 C01J 1 0.100690 0.511898 0.576434 11.00000 0.06437 0.04508 = 0.07667 -0.02230 0.03819 -0.00186 AFIX 137 H0BA 2 -0.030187 0.510641 0.530564 11.00000 -1.50000 HL 2 0.142996 0.488474 0.630129 11.00000 -1.50000 HM 2 0.157767 0.513814 0.510336 11.00000 -1.50000 AFIX 0 C01K 1 0.351273 0.295191 0.336697 11.00000 0.06438 0.03560 = 0.03453 0.01046 0.00903 0.00752 AFIX 137 H01P 2 0.357517 0.320265 0.380653 11.00000 -1.50000 H01Q 2 0.458482 0.279947 0.386258 11.00000 -1.50000 H01R 2 0.243557 0.281253 0.334607 11.00000 -1.50000 AFIX 66 PART 1 C01M 1 -0.256140 0.432352 0.126761 10.50000 0.02677 0.03295 = 0.05337 -0.01009 0.02599 0.00010 C00O 1 -0.106932 0.416004 0.104405 10.50000 0.02010 0.01708 = 0.03497 0.00038 0.01151 0.00226 C010 1 -0.098137 0.417562 -0.024578 10.50000 0.01174 0.02712 = 0.02800 -0.00437 0.00253 0.00326 AFIX 43 H010 2 0.001693 0.406624 -0.039535 10.50000 -1.20000 AFIX 65 C01L 1 -0.238550 0.435467 -0.131206 10.50000 0.04121 0.03255 = 0.04550 -0.00222 -0.00460 0.00383 AFIX 43 H01S 2 -0.232665 0.436509 -0.217504 10.50000 -1.20000 AFIX 65 C01Q 1 -0.387759 0.451814 -0.108851 10.50000 0.02529 0.03532 = 0.06516 0.00055 -0.00396 0.00888 AFIX 43 H01T 2 -0.481704 0.463794 -0.180193 10.50000 -1.20000 AFIX 65 C01P 1 -0.396556 0.450257 0.020131 10.50000 0.02434 0.04064 = 0.07655 -0.00440 0.00900 0.00568 AFIX 43 H01U 2 -0.496387 0.461195 0.035088 10.50000 -1.20000 AFIX 0 C01R 1 -0.271662 0.432318 0.263397 10.50000 0.05006 0.05859 = 0.07502 -0.01569 0.04162 0.00165 AFIX 137 H01V 2 -0.256173 0.405884 0.298769 10.50000 -1.50000 H01W 2 -0.390477 0.442009 0.255084 10.50000 -1.50000 H01X 2 -0.178325 0.449038 0.324251 10.50000 -1.50000 AFIX 0 C1 1 -0.219041 0.547036 0.273774 10.50000 0.06591 0.02315 = 0.04409 0.00349 0.02916 0.00936 AFIX 137 H1A 2 -0.143494 0.554087 0.365422 10.50000 -1.50000 H1B 2 -0.160090 0.526488 0.242231 10.50000 -1.50000 H1C 2 -0.335994 0.537827 0.271573 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C1A 1 -0.307744 0.687397 0.144686 10.50000 0.04071 0.05204 = 0.03515 0.01971 0.01766 0.01172 AFIX 137 H1AB 2 -0.285530 0.698669 0.068767 10.50000 -1.50000 H1AC 2 -0.217707 0.697021 0.228108 10.50000 -1.50000 H1AD 2 -0.428166 0.694755 0.140220 10.50000 -1.50000 AFIX 0 C0AA 1 -0.294664 0.642162 0.139826 10.50000 0.02869 0.05179 = 0.03997 -0.00751 0.01350 -0.00223 C1AA 1 -0.268453 0.625488 0.026769 10.50000 0.03021 0.08768 = 0.03400 -0.01294 0.01069 -0.00659 AFIX 43 H1AE 2 -0.267683 0.641461 -0.044668 10.50000 -1.20000 AFIX 0 C2AA 1 -0.244432 0.586234 0.022350 10.50000 0.02736 0.08536 = 0.05464 -0.03763 0.01913 -0.00728 AFIX 43 H2AB 2 -0.224024 0.575540 -0.051955 10.50000 -1.20000 AFIX 0 C3AA 1 -0.249030 0.561583 0.123354 10.50000 0.03636 0.06544 = 0.06929 -0.04274 0.01924 -0.00315 AFIX 43 H3AB 2 -0.238289 0.534410 0.115664 10.50000 -1.20000 AFIX 0 C4AA 1 -0.269730 0.577472 0.236422 10.50000 0.02884 0.04206 = 0.05626 -0.01715 0.01617 -0.00827 AFIX 43 H4AB 2 -0.265667 0.560856 0.307607 10.50000 -1.20000 AFIX 0 C5AA 1 -0.297162 0.618561 0.247671 10.50000 0.01371 0.03015 = 0.03457 -0.00613 0.00953 0.00007 C6AA 1 -0.109880 0.413372 0.130928 10.50000 0.03053 0.03068 = 0.03485 -0.00290 0.01115 -0.00971 C0 1 -0.141742 0.416864 -0.008508 10.50000 0.03036 0.03738 = 0.03834 -0.00540 0.00880 0.00550 AFIX 43 H0 2 -0.055875 0.405824 -0.039758 10.50000 -1.20000 AFIX 0 C7AA 1 -0.289615 0.435292 -0.100925 10.50000 0.05449 0.03852 = 0.04774 -0.00972 -0.02371 0.01716 AFIX 43 H7AA 2 -0.304662 0.437319 -0.192251 10.50000 -1.20000 AFIX 0 C8AA 1 -0.417822 0.451027 -0.051277 10.50000 0.04238 0.03766 = 0.07511 -0.01493 -0.01616 0.01430 AFIX 43 H8AA 2 -0.522737 0.463341 -0.110996 10.50000 -1.20000 AFIX 0 C9AA 1 -0.390382 0.448488 0.086070 10.50000 0.03399 0.04022 = 0.09111 -0.01519 0.00708 0.00857 AFIX 43 H9AA 2 -0.478769 0.459256 0.115264 10.50000 -1.20000 AFIX 0 C0BA 1 -0.242198 0.431214 0.179205 10.50000 0.03549 0.02795 = 0.06207 -0.01225 0.02677 -0.00386 C01S 1 -0.211501 0.432338 0.326341 10.50000 0.07301 0.06021 = 0.07398 -0.01325 0.05765 0.00052 AFIX 137 H01Y 2 -0.205872 0.405855 0.360156 10.50000 -1.50000 HN 2 -0.310773 0.446222 0.339139 10.50000 -1.50000 HO 2 -0.097981 0.445665 0.375002 10.50000 -1.50000 AFIX 0 HKLF 4 REM mur_20200210_a.res in P2(1) REM R1 = 0.0324 for 7650 Fo > 4sig(Fo) and 0.0332 for all 7917 data REM 701 parameters refined using 349 restraints END WGHT 0.0649 0.0744 REM Highest difference peak 0.229, deepest hole -0.244, 1-sigma level 0.037 Q1 1 -0.0230 0.6428 0.4364 11.00000 0.05 0.23 Q2 1 0.3261 0.3885 0.1576 11.00000 0.05 0.22 Q3 1 0.2586 0.3810 0.2602 11.00000 0.05 0.15 Q4 1 -0.1954 0.3510 -0.2303 11.00000 0.05 0.14 Q5 1 -0.0667 0.6610 0.6651 11.00000 0.05 0.13 Q6 1 0.0888 0.4677 0.4339 11.00000 0.05 0.13 Q7 1 -0.6336 0.5982 0.2477 11.00000 0.05 0.13 Q8 1 -0.0230 0.6171 0.3786 11.00000 0.05 0.13 Q9 1 0.0995 0.3817 0.1448 11.00000 0.05 0.13 Q10 1 0.4365 0.5722 1.1004 11.00000 0.05 0.13 Q11 1 -0.3948 0.6134 0.5864 11.00000 0.05 0.13 Q12 1 -0.2643 0.3623 0.1337 11.00000 0.05 0.13 Q13 1 -0.2796 0.4966 0.7650 11.00000 0.05 0.12 Q14 1 -0.4954 0.4012 0.2825 11.00000 0.05 0.12 Q15 1 0.3601 0.6452 0.8406 11.00000 0.05 0.12 Q16 1 0.3643 0.2974 0.2784 11.00000 0.05 0.12 Q17 1 0.4844 0.2073 0.2151 11.00000 0.05 0.12 Q18 1 0.1381 0.3373 0.0231 11.00000 0.05 0.12 Q19 1 -0.5303 0.6570 0.2140 11.00000 0.05 0.12 Q20 1 0.1481 0.4015 0.3762 11.00000 0.05 0.12 Q21 1 0.0803 0.6754 0.3514 11.00000 0.05 0.12 ; _shelx_res_checksum 55881 _shelx_hkl_file ; 0 0 5 18.68 1.57 0 0 -6 47.89 2.22 0 0 6 51.69 2.78 0 0 7 141.01 5.10 0 0 8 318.18 8.94 0 0 9 63.58 3.80 0 0 10 1.31 1.52 0 0 11 58.53 2.78 0 -1 -1 646.23 9.70 0 -1 -2 47.37 1.41 0 -1 -3 61.36 1.85 0 -1 -4 632.38 11.05 0 1 5 418.13 8.37 0 -1 5 407.47 8.28 0 1 6 36.35 2.40 0 -1 -6 28.98 1.81 0 -1 6 32.57 2.27 0 1 7 121.47 4.65 0 -1 7 110.60 4.53 0 -1 8 37.30 3.06 0 1 8 34.69 2.97 0 -1 9 225.79 7.28 0 1 9 253.23 7.68 0 1 10 33.14 2.73 0 -1 10 37.37 2.77 0 -1 11 13.83 1.60 0 1 11 12.64 1.57 0 -2 -1 3023.19 43.03 0 2 -1 2916.31 43.01 0 2 -2 452.60 7.70 0 -2 -2 511.12 7.81 0 2 -3 316.05 5.75 0 -2 -3 310.10 5.72 0 -2 -4 1637.80 25.44 0 2 -4 1615.02 25.39 0 -2 -5 786.35 14.03 0 -2 5 789.87 14.18 0 2 -5 770.22 13.94 0 2 5 808.04 14.28 0 2 6 652.75 12.37 0 -2 6 623.02 12.23 0 2 7 82.75 3.90 0 -2 -7 75.14 3.21 0 -2 7 83.23 3.90 0 2 8 9.74 2.03 0 -2 -8 13.27 1.63 0 -2 8 14.11 2.14 0 2 9 37.05 3.05 0 -2 9 41.15 3.22 0 -2 10 40.25 2.98 0 2 10 29.88 2.57 0 2 11 12.23 1.58 0 -2 11 11.79 1.57 0 -3 -1 1433.16 22.29 0 3 -1 1634.25 22.34 0 -3 -2 1398.50 20.99 0 3 -2 1405.78 21.01 0 -3 -3 686.47 10.98 0 3 -3 646.57 10.89 0 -3 -4 402.99 7.68 0 3 -4 398.71 7.63 0 3 -5 22.26 1.58 0 -3 -5 31.90 1.86 0 3 5 19.93 1.66 0 -3 5 27.42 1.84 0 -3 6 47.60 2.67 0 -3 -6 45.43 2.29 0 3 7 152.49 5.40 0 -3 -7 140.94 4.59 0 -3 7 151.51 5.34 0 3 8 58.57 3.58 0 -3 8 67.44 3.77 0 -3 -8 58.02 3.04 0 3 9 48.12 3.39 0 -3 9 54.93 3.59 0 -3 10 22.94 2.42 0 3 10 22.54 2.32 0 3 11 93.25 3.59 0 -3 11 95.39 3.57 0 -4 -1 591.95 9.23 0 4 -1 638.61 9.27 0 4 -2 362.16 6.25 0 -4 -2 393.87 6.33 0 -4 -3 219.24 4.52 0 4 -3 229.84 4.56 0 -4 -4 75.11 2.48 0 4 -4 67.70 2.38 0 -4 -5 362.20 7.44 0 4 -5 329.89 7.22 0 -4 5 341.90 7.43 0 4 5 308.10 7.30 0 -4 6 94.87 3.73 0 -4 -6 90.48 3.27 0 -4 7 181.73 5.82 0 4 7 183.71 5.89 0 -4 -8 176.15 5.65 0 4 8 192.30 6.52 0 -4 8 190.36 6.47 0 -4 9 3.20 1.87 0 4 9 3.53 1.72 0 -4 10 1.51 1.45 0 4 10 1.73 1.43 0 4 11 24.61 1.93 0 -4 11 23.28 1.90 0 -4 -12 16.96 1.66 0 -5 -1 3252.77 48.82 0 5 -1 3516.85 48.88 0 -5 -2 176.68 3.26 0 5 -2 161.34 3.21 0 -5 -3 5.22 0.77 0 5 -3 4.82 0.78 0 5 -4 57.22 2.17 0 -5 -4 60.38 2.23 0 -5 -5 540.73 10.32 0 -5 -5 504.49 9.81 0 -5 5 521.65 10.31 0 5 5 558.48 10.59 0 5 -5 537.43 10.27 0 -5 -6 24.54 1.83 0 5 6 26.10 2.13 0 -5 6 24.72 2.02 0 5 7 76.26 3.73 0 -5 7 69.53 3.48 0 -5 8 69.54 3.86 0 5 8 64.83 3.80 0 -5 -8 66.64 3.45 0 5 9 199.76 6.67 0 -5 9 197.46 6.59 0 -5 10 56.45 3.27 0 5 10 52.87 3.31 0 -5 11 78.68 3.25 0 5 11 81.06 3.28 0 -5 -12 40.03 2.12 0 5 -12 50.08 2.58 0 6 -1 258.30 4.04 0 -6 -1 235.42 3.95 0 -6 -2 1894.92 26.89 0 6 -2 1720.20 26.83 0 -6 -3 137.41 3.25 0 6 -3 139.46 3.28 0 -6 -4 780.81 13.26 0 6 -4 778.67 13.23 0 6 5 162.10 4.71 0 -6 5 167.82 4.59 0 -6 -5 159.37 4.25 0 6 6 85.03 3.67 0 -6 -6 86.06 3.32 0 -6 6 92.19 3.65 0 -6 7 85.56 3.89 0 6 7 76.25 3.90 0 -6 -7 81.05 3.51 0 -6 8 3.52 1.72 0 6 8 3.10 1.73 0 -6 -8 3.24 1.43 0 -6 -9 62.16 3.39 0 6 9 73.95 4.11 0 -6 9 67.15 3.89 0 6 10 37.21 2.80 0 -6 10 46.46 2.98 0 6 11 36.48 2.20 0 -6 11 37.07 2.24 0 6 -12 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1.86 1 -31 -3 7.05 1.31 -1 31 3 7.52 2.41 1 -31 -3 5.47 2.49 -1 -31 3 7.53 1.60 1 -31 -3 7.53 2.37 1 -31 -2 78.13 4.54 -1 31 2 74.90 4.65 -1 -31 2 81.99 3.73 1 -31 -2 72.54 4.53 1 -31 -1 101.88 4.95 -1 -31 1 104.48 5.08 1 -31 -1 100.34 5.14 -1 -31 1 96.09 4.17 1 -31 0 107.21 5.20 1 -31 0 106.34 4.72 1 -31 0 102.10 4.60 -1 -31 0 95.99 5.07 1 31 1 190.00 6.70 -1 -31 -1 203.19 7.42 1 31 2 55.75 3.55 -1 -31 -2 47.81 4.12 1 31 3 29.08 2.55 -1 -31 -4 38.58 2.41 1 31 4 37.28 2.62 1 -31 4 41.29 2.73 1 31 5 22.60 1.88 -1 -31 -5 22.60 1.94 1 -31 5 23.55 2.05 1 -31 6 45.99 2.40 1 -31 7 7.41 1.04 -1 32 8 4.39 0.85 1 -32 -8 2.80 0.86 -1 -32 8 1.70 0.90 1 -32 -7 18.89 1.60 -1 -32 7 18.08 1.51 1 -32 -6 84.21 3.40 -1 -32 6 76.71 3.18 -1 32 6 82.18 3.73 1 -32 -5 12.93 1.64 -1 -32 5 12.25 1.69 -1 32 5 11.59 2.01 -1 32 4 130.17 5.42 -1 -32 4 122.00 4.41 1 -32 -4 119.62 4.14 -1 32 3 7.00 2.21 1 -32 -3 7.71 2.30 -1 -32 3 9.93 1.70 1 -32 -3 11.48 2.66 1 -32 -2 67.08 4.27 -1 -32 2 71.66 3.63 -1 32 2 81.53 4.73 1 -32 -2 66.57 4.47 1 -32 -1 84.71 4.51 -1 -32 1 89.92 4.76 1 -32 0 120.21 5.61 -1 -32 0 120.03 5.70 1 -32 0 119.06 5.06 -1 -32 -1 -0.58 2.09 1 -32 1 -0.50 1.80 1 32 1 0.65 1.66 1 32 2 38.10 2.95 1 32 3 53.88 3.21 -1 -32 -4 95.74 3.51 1 32 4 95.34 3.92 1 -32 4 94.63 3.88 1 32 5 33.69 2.06 -1 -32 -5 37.13 2.16 1 -32 5 37.24 2.35 1 -32 6 108.39 3.51 1 -32 7 32.41 1.67 1 -33 -7 17.07 1.40 -1 33 7 17.69 1.56 -1 -33 7 14.31 1.28 1 -33 -6 10.43 1.37 -1 33 6 8.22 1.61 -1 -33 6 9.36 1.35 -1 -33 5 37.63 2.38 1 -33 -5 40.08 2.31 -1 -33 4 41.95 2.62 -1 33 4 38.40 3.15 1 -33 -4 34.55 2.16 1 -33 -4 38.65 3.75 -1 33 3 4.73 2.12 -1 -33 3 4.22 1.54 1 -33 -3 4.25 2.32 -1 33 2 126.54 5.70 1 -33 -2 125.38 5.61 -1 -33 2 114.57 5.43 1 -33 -2 116.05 5.70 -1 -33 2 125.14 4.75 -1 -33 1 61.60 4.05 1 -33 -1 54.89 4.01 -1 33 1 65.66 4.32 1 -33 -1 62.18 4.02 1 -33 0 52.25 3.91 1 -33 0 49.74 3.32 -1 -33 0 44.06 3.58 1 33 0 41.30 3.29 -1 -33 -1 38.13 3.61 1 33 1 38.84 3.03 1 -33 1 34.73 2.87 1 -33 1 37.92 3.27 1 33 2 5.28 1.62 1 33 3 85.57 3.85 1 33 4 15.77 1.71 1 -33 4 17.54 1.99 1 -33 5 34.52 2.17 1 -33 6 14.72 1.33 1 -34 -7 5.22 0.82 -1 34 7 6.40 1.01 -1 -34 7 4.29 0.88 1 -34 -6 1.99 0.89 -1 34 6 1.50 1.15 -1 -34 6 1.35 0.91 -1 34 5 1.39 1.45 1 -34 -5 1.01 0.87 -1 -34 5 0.71 1.00 1 -34 -4 13.61 3.01 -1 34 4 10.37 2.01 -1 -34 4 15.87 1.81 1 -34 -3 148.66 6.53 -1 34 3 161.77 6.05 -1 -34 3 158.89 5.21 1 -34 -2 11.06 2.51 -1 -34 2 11.27 2.40 -1 34 2 9.78 2.30 1 -34 -2 10.71 2.36 -1 -34 2 9.95 1.74 -1 -34 1 41.11 3.50 1 -34 -1 40.83 3.34 -1 34 1 35.13 3.30 1 -34 -1 39.66 3.49 -1 -34 0 29.12 3.14 1 -34 0 29.15 2.66 1 34 0 30.87 2.90 1 -34 0 32.64 3.22 -1 -34 -1 4.67 2.20 1 34 1 4.61 1.73 1 -34 1 5.35 2.13 1 34 2 120.98 4.71 1 34 3 87.86 3.71 1 34 4 47.66 2.45 1 -34 5 8.66 1.32 1 -34 6 15.98 1.33 -1 -35 7 7.74 1.00 1 -35 -6 14.59 1.14 -1 35 6 17.42 1.58 -1 -35 6 13.70 1.26 -1 35 5 39.24 2.52 -1 -35 5 34.81 2.10 -1 -35 4 12.89 1.61 -1 35 4 17.21 2.16 1 -35 -3 12.97 2.72 -1 -35 3 17.68 2.33 -1 35 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5 41.30 2.16 -1 -37 5 38.88 2.22 -1 -37 4 24.63 2.11 -1 37 4 26.17 2.14 -1 -37 3 1.04 1.42 -1 37 3 0.46 1.31 -1 37 2 23.28 2.41 -1 -37 2 24.54 2.50 1 -37 -2 19.27 2.56 -1 -37 1 79.56 4.14 1 -37 -1 75.75 4.17 -1 37 1 70.78 3.76 1 37 0 30.53 2.42 -1 37 0 34.93 2.92 -1 -37 0 40.61 3.17 1 -37 0 43.39 3.21 1 -37 1 69.37 3.74 1 37 1 69.37 3.22 1 37 2 0.70 1.00 1 -37 2 1.19 1.46 1 -37 3 92.54 3.79 1 -37 4 11.94 1.43 1 -37 5 8.54 1.32 -1 -38 5 8.00 1.25 -1 38 5 9.82 1.15 -1 -38 4 6.39 1.37 -1 38 4 10.48 1.35 -1 38 3 56.82 2.87 -1 -38 3 48.47 2.88 -1 38 2 1.54 1.35 1 38 -2 0.88 1.25 -1 -38 2 2.53 1.46 1 38 -1 2.25 1.25 -1 38 1 3.14 1.50 1 -38 -1 0.73 1.62 -1 -38 1 1.84 1.65 1 38 0 17.36 1.82 -1 38 0 19.06 2.17 -1 -38 0 22.37 2.42 1 -38 0 25.26 2.53 1 38 1 51.00 2.55 1 -38 1 52.38 3.13 1 -38 2 46.64 2.84 1 38 2 46.40 2.24 1 -38 3 75.07 3.20 1 -38 4 17.19 1.57 -1 39 4 35.15 1.84 -1 -39 4 29.08 1.82 -1 -39 3 9.55 1.41 -1 39 3 11.84 1.49 -1 -39 2 93.57 3.76 -1 39 2 85.22 3.41 -1 -39 1 39.00 2.73 -1 39 1 38.90 2.50 1 -39 0 21.33 2.20 -1 39 0 18.19 2.00 1 39 0 15.15 1.54 1 39 1 21.26 1.55 -1 39 -1 15.57 1.83 1 -39 2 20.16 1.81 -1 39 -2 9.62 1.54 1 -39 3 12.30 1.43 -1 -40 3 54.80 2.57 -1 40 3 59.54 2.45 -1 -40 2 45.63 2.50 -1 40 2 39.36 2.15 -1 40 1 51.08 2.58 -1 -40 1 61.75 3.02 1 -40 0 6.93 1.50 1 40 0 4.89 0.92 -1 40 0 6.68 1.30 1 -40 1 23.56 1.96 -1 40 -1 11.09 1.46 -1 40 -2 23.03 1.95 1 -40 2 62.02 2.65 1 -40 3 5.77 1.16 -1 41 2 44.85 2.07 -1 41 1 8.19 1.33 -1 41 0 12.70 1.46 1 -41 1 0.62 1.17 -1 41 -1 1.81 1.18 -1 41 -2 4.38 1.23 -2 0 10 38.26 3.37 -2 0 9 510.51 12.43 -2 0 8 5.76 1.89 -2 0 7 845.70 16.34 -2 0 6 479.90 9.95 2 0 -6 475.08 10.42 2 0 -5 580.66 11.19 2 0 -4 394.95 7.64 2 0 -3 1634.93 24.86 -2 0 0 3473.88 50.50 -2 0 -1 2680.42 39.92 -2 0 -2 434.09 8.27 -2 0 -3 790.44 14.40 -2 0 -4 12.79 1.56 2 0 5 12.91 1.40 2 0 6 8.32 1.37 2 0 7 14.09 1.76 2 0 8 1.11 1.02 -2 0 -8 0.76 1.05 -2 -1 10 162.79 6.30 -2 -1 9 88.49 4.66 -2 1 9 76.92 4.32 -2 -1 8 475.56 11.50 -2 1 8 490.01 11.53 -2 -1 7 380.99 9.41 -2 1 7 422.20 9.64 2 -1 -6 427.38 9.61 2 1 -6 408.34 9.61 -2 1 6 416.33 9.22 2 -1 -5 2061.90 32.95 2 1 -5 2102.70 33.07 2 -1 -4 1049.60 16.73 2 1 -4 979.34 16.78 2 -1 -3 1474.19 22.42 2 1 -3 1456.13 22.48 2 1 -2 467.49 7.74 2 -1 -2 455.33 8.94 -2 -1 1 2011.41 29.73 2 -1 -1 1860.79 29.48 -2 -1 0 1956.88 28.23 -2 1 0 1977.41 28.45 -2 -1 0 1883.71 29.62 -2 -1 -1 1874.10 27.05 -2 1 -1 1651.07 26.95 -2 -1 -1 1891.49 27.81 2 -1 1 1737.40 27.27 2 -1 2 40.99 1.87 -2 -1 -2 38.38 2.00 -2 -1 -2 38.67 1.88 -2 -1 -3 428.61 8.81 -2 -1 -3 440.86 8.91 -2 1 -3 426.42 8.90 -2 -1 -4 68.74 3.24 2 -1 4 70.66 2.85 -2 1 -4 66.79 3.26 2 1 4 66.02 2.80 2 -1 5 41.33 2.25 2 1 5 31.75 2.05 2 1 6 271.91 7.02 2 -1 6 276.33 7.06 2 1 7 116.70 4.37 2 -1 7 112.79 4.32 2 -1 8 11.62 1.56 2 1 8 12.95 1.63 -2 -1 -10 24.72 2.30 -2 -2 10 11.57 2.47 -2 -2 9 200.59 7.11 -2 2 9 208.08 7.24 -2 -2 8 14.87 2.24 -2 2 8 14.40 2.26 -2 -2 7 66.35 3.39 -2 2 7 61.95 3.34 -2 2 6 122.57 4.11 2 -2 -6 94.69 3.45 -2 -2 6 100.11 3.73 2 2 -6 113.02 4.28 2 2 -5 657.31 12.28 2 -2 -5 612.42 11.89 2 2 -4 869.63 14.74 2 -2 -3 3128.11 46.02 2 -2 -2 638.45 11.62 2 -2 -2 678.44 10.32 2 2 -1 11.16 1.27 -2 -2 1 15.21 1.26 -2 2 1 15.05 1.30 2 -2 -1 14.98 1.32 -2 -2 0 1862.99 26.76 -2 2 0 1808.95 28.16 2 -2 0 1919.28 27.94 2 2 0 1715.66 27.69 -2 -2 0 1746.39 28.06 -2 -2 -1 327.56 5.93 -2 -2 -1 305.57 6.64 2 2 1 385.69 6.71 -2 2 -1 356.18 6.89 2 -2 1 339.02 6.51 -2 -2 -2 174.71 4.20 -2 2 -2 145.76 4.02 -2 -2 -2 164.61 4.26 2 -2 2 177.46 4.10 -2 2 -2 153.50 4.21 2 2 2 149.56 3.88 2 -2 3 388.10 7.72 -2 2 -3 359.55 8.20 -2 -2 -3 405.83 8.39 -2 2 -3 401.39 8.51 2 2 3 397.35 7.74 -2 -2 -3 369.19 8.16 2 2 4 84.16 3.06 -2 2 -4 82.05 3.60 2 -2 4 78.96 2.98 -2 -2 -4 84.79 3.28 2 -2 5 103.76 3.63 2 2 5 94.40 3.49 2 2 6 29.22 2.13 2 -2 6 28.63 2.15 2 -2 7 34.34 2.44 2 2 7 34.90 2.44 2 2 8 325.00 7.95 2 -2 8 340.60 8.12 -2 -2 -10 30.35 2.43 -2 2 -10 24.37 2.28 -2 3 12 32.13 2.20 -2 -3 10 163.17 6.22 -2 3 9 38.70 3.41 -2 -3 9 33.62 3.11 -2 -3 8 514.40 12.09 -2 3 8 531.22 12.21 2 -3 -7 63.01 2.67 -2 3 7 63.36 3.35 -2 -3 7 66.86 3.41 2 -3 -6 289.17 6.28 2 3 -6 309.28 7.88 2 -3 -6 306.89 7.01 -2 -3 6 304.21 7.19 -2 3 6 306.55 7.35 2 3 -5 245.56 6.16 2 -3 -5 251.32 5.61 2 -3 -4 1693.71 26.10 2 -3 -3 101.45 2.44 -2 3 2 1254.60 19.22 2 -3 -2 1224.81 20.28 2 3 -1 450.43 6.65 -2 3 1 432.31 6.65 -2 -3 1 445.10 8.11 -2 3 1 431.94 8.09 2 -3 -1 444.41 7.95 2 -3 0 600.33 10.18 2 3 0 607.10 10.17 2 3 0 590.65 9.51 -2 3 0 600.21 10.46 -2 -3 0 594.57 10.43 2 -3 1 2840.01 43.61 -2 3 -1 2756.11 43.94 2 3 1 2823.92 43.58 2 3 2 1391.36 22.11 -2 -3 -2 1483.92 21.98 -2 -3 -2 1376.98 22.60 2 -3 2 1444.17 22.16 2 3 3 139.77 3.87 -2 3 -3 135.08 4.28 -2 -3 -3 149.23 3.91 2 -3 3 141.71 3.86 -2 3 -3 132.14 4.25 -2 -3 -3 150.78 4.44 -2 3 -4 53.88 2.99 -2 -3 -4 61.62 2.82 -2 -3 -4 60.41 2.67 2 -3 4 63.00 2.64 2 3 4 53.06 2.45 -2 -3 -5 100.32 3.94 2 -3 5 104.65 3.69 2 -3 6 63.06 3.05 2 3 6 58.17 2.96 2 -3 7 224.29 6.45 2 3 7 243.06 6.63 2 -3 8 12.33 1.61 2 3 8 8.87 1.47 -2 3 -10 9.79 1.78 -2 -3 -10 8.45 1.60 -2 4 12 2.01 1.24 -2 -4 11 10.11 2.06 -2 -4 10 40.04 3.36 -2 4 9 166.19 6.42 -2 -4 9 187.13 6.65 2 -4 -8 57.26 2.84 -2 -4 8 66.79 3.69 -2 4 8 58.41 3.60 2 -4 -7 418.26 8.89 -2 -4 7 429.06 9.85 2 -4 -6 619.18 11.51 -2 4 6 691.29 12.87 2 -4 -6 647.00 12.37 -2 -4 6 627.20 12.36 2 4 -6 676.86 13.50 2 -4 -5 743.56 12.95 2 4 -5 723.16 13.69 2 -4 -4 34.82 1.59 2 -4 -3 1007.13 15.77 -2 4 2 3685.48 54.39 2 4 -2 3567.77 55.25 -2 -4 1 1041.34 18.08 2 4 -1 1092.96 18.02 2 -4 -1 1045.51 17.91 -2 4 1 1126.62 18.23 -2 4 1 1075.12 16.85 -2 -4 0 1622.02 25.87 -2 4 0 1759.64 26.04 2 -4 0 1675.53 25.61 2 4 0 1730.78 25.68 2 4 0 1624.70 25.13 -2 -4 -1 2741.23 41.77 2 4 1 2753.24 41.28 -2 -4 -1 2804.57 40.89 -2 4 -1 2661.42 41.77 2 -4 1 2787.11 41.30 2 -4 2 604.81 10.82 -2 -4 -2 623.35 10.72 -2 4 -2 613.88 11.40 2 4 2 614.70 10.87 -2 -4 -3 276.83 6.46 -2 -4 -3 279.26 6.73 -2 -4 -3 292.51 6.30 -2 4 -3 274.89 6.81 -2 4 -3 285.90 6.86 2 -4 3 294.53 6.19 2 4 3 298.48 6.22 -2 -4 -4 181.86 5.18 2 4 4 193.04 4.99 2 -4 4 184.14 4.87 -2 -4 -4 169.24 4.98 2 -4 4 187.22 4.78 -2 4 -4 178.08 5.77 2 -4 5 19.09 1.65 -2 -4 -5 19.95 1.90 2 4 6 203.81 5.80 2 -4 6 190.63 5.70 2 -4 7 23.68 2.09 2 4 7 14.00 1.69 2 -4 8 13.33 1.70 -2 -4 -9 24.62 2.01 -2 4 -10 49.80 2.95 -2 -4 -10 47.43 2.83 -2 5 12 20.96 1.89 -2 -5 11 26.34 2.51 -2 -5 10 28.24 2.92 -2 -5 9 73.15 4.09 -2 5 9 52.06 3.71 2 -5 -8 20.92 1.88 -2 -5 8 21.05 2.36 -2 5 7 101.99 4.31 2 -5 -7 88.96 3.35 -2 -5 7 93.52 4.01 -2 -5 6 77.35 3.19 2 -5 -6 78.76 2.80 2 5 -6 63.53 3.28 -2 5 6 63.64 3.12 2 -5 -6 79.12 3.08 2 -5 -5 4.05 0.90 -2 5 5 6.04 1.22 2 -5 -4 357.96 6.86 2 -5 -3 885.47 14.28 -2 5 3 911.79 14.74 -2 5 2 1162.91 17.74 2 -5 -2 1143.22 18.50 2 5 -2 1139.76 18.47 2 5 -1 453.42 7.03 -2 -5 1 448.44 8.16 2 -5 -1 442.68 7.91 -2 5 1 431.64 8.15 -2 -5 0 448.67 8.42 2 5 0 428.49 8.13 -2 5 0 443.03 8.48 2 -5 0 506.09 8.32 2 5 0 498.95 8.02 -2 -5 -1 1754.04 27.54 -2 -5 -1 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2.53 2 -17 -5 36.02 2.30 -2 17 5 33.44 2.65 -2 -17 5 36.51 2.22 -2 17 4 464.77 10.43 2 -17 -4 442.22 10.98 -2 -17 4 465.61 9.28 2 -17 -4 469.33 10.28 2 -17 -4 459.95 9.29 2 -17 -3 695.84 13.93 -2 17 3 731.09 13.76 2 -17 -3 694.00 12.36 -2 -17 2 67.57 2.45 2 -17 -2 78.17 3.17 2 -17 -2 76.22 3.24 2 -17 -1 65.06 2.89 2 -17 -1 66.83 2.71 -2 17 1 71.34 2.81 -2 -17 0 400.08 8.95 2 -17 0 408.14 8.51 2 -17 0 414.40 8.27 2 -17 1 139.93 4.05 -2 -17 -1 127.65 3.91 -2 -17 -1 130.69 4.78 -2 -17 -1 118.12 5.49 2 -17 1 130.24 3.93 -2 -17 -2 74.32 3.17 -2 -17 -2 81.42 4.19 2 -17 2 80.01 3.06 -2 -17 -3 269.04 7.06 2 -17 3 261.95 6.63 -2 -17 -4 14.93 1.99 2 -17 4 14.27 1.69 -2 -17 -5 154.06 5.70 2 -17 5 144.09 4.97 2 -17 6 416.21 9.56 2 -17 7 68.88 3.32 2 -17 8 56.31 2.69 2 -17 9 0.02 0.57 2 -18 -11 6.52 1.10 -2 -18 11 7.52 1.16 -2 -18 10 3.06 1.40 2 -18 -10 3.09 1.44 -2 18 10 4.85 1.83 2 -18 -9 22.21 2.46 -2 -18 9 20.63 2.20 -2 18 9 17.98 2.59 2 -18 -8 42.91 3.09 2 -18 -8 35.39 3.42 -2 -18 8 40.94 2.89 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1.87 -2 -19 11 23.62 1.59 2 -19 -10 103.73 4.09 -2 19 10 114.15 4.50 -2 -19 10 102.13 3.90 -2 19 9 19.38 2.59 2 -19 -9 16.31 2.15 -2 -19 9 19.91 2.13 2 -19 -8 61.40 3.61 -2 -19 8 52.06 3.09 2 -19 -8 53.14 4.02 2 -19 -7 20.65 2.28 -2 -19 7 22.66 2.16 2 -19 -7 24.66 2.70 2 -19 -6 183.83 6.50 -2 -19 6 181.01 5.53 2 -19 -5 128.54 4.39 -2 19 5 121.63 5.07 -2 -19 5 129.36 4.33 2 -19 -5 127.16 5.29 2 -19 -4 506.74 11.86 -2 19 4 485.51 11.02 2 -19 -4 487.51 9.71 -2 -19 4 465.89 9.45 -2 19 3 6.74 1.58 -2 -19 3 8.96 1.15 2 -19 -3 8.98 1.79 2 -19 -3 10.24 1.29 2 -19 -2 40.44 2.61 -2 -19 2 38.47 1.92 2 -19 -2 43.74 2.59 2 -19 -2 42.33 2.52 2 -19 -1 268.41 6.36 2 -19 -1 257.77 6.61 -2 -19 0 228.20 6.34 2 -19 0 226.86 5.62 -2 19 0 215.57 5.51 2 -19 0 211.77 5.81 -2 -19 0 212.53 5.25 -2 -19 -1 420.96 8.60 -2 -19 -1 406.01 9.86 2 -19 1 438.42 8.81 2 -19 1 421.67 8.81 -2 -19 -2 7.15 1.34 -2 -19 -2 5.94 1.93 2 -19 2 5.92 1.25 -2 -19 -3 7.76 1.57 2 -19 3 8.98 1.43 -2 -19 -4 34.25 2.77 2 -19 4 32.20 2.35 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5.69 2 -20 1 208.88 5.56 -2 -20 -2 238.92 6.42 -2 -20 -2 235.78 7.91 2 -20 2 249.08 6.40 2 -20 3 34.88 2.35 -2 -20 -3 34.13 2.53 -2 -20 -4 525.54 11.79 2 -20 4 506.91 11.12 -2 -20 -5 8.66 2.16 2 -20 5 8.53 1.67 -2 -20 -6 24.03 2.69 2 -20 6 24.99 2.24 2 -20 7 138.48 4.66 2 -20 8 30.05 1.89 2 -21 -11 7.15 0.92 -2 -21 11 7.86 1.05 -2 21 11 8.57 1.22 2 -21 -10 9.96 1.54 -2 21 10 13.60 1.84 -2 -21 10 10.41 1.45 2 -21 -9 90.53 4.06 -2 21 9 95.71 4.48 -2 -21 9 90.34 3.74 2 -21 -8 86.66 4.01 -2 -21 8 81.05 3.74 2 -21 -7 55.11 3.81 -2 -21 7 48.50 2.96 -2 -21 6 10.43 1.61 2 -21 -6 10.03 2.13 2 -21 -6 10.94 1.90 2 -21 -5 33.12 2.51 2 -21 -5 34.63 3.12 -2 21 5 31.63 3.04 -2 -21 5 38.15 2.34 2 -21 -4 0.83 1.09 2 -21 -4 0.34 1.48 -2 -21 4 1.00 0.91 -2 21 4 0.34 1.56 2 -21 -4 0.14 1.78 2 -21 -3 344.18 9.24 -2 21 3 336.02 8.97 2 -21 -3 363.17 8.95 -2 -21 3 348.93 7.62 2 -21 -3 329.93 7.56 2 -21 -2 110.95 4.50 2 -21 -2 122.11 4.58 -2 -21 2 114.40 3.65 2 -21 -2 113.23 3.61 2 -21 -1 14.65 1.76 2 -21 -1 15.59 1.65 -2 -21 1 12.50 1.26 2 -21 -1 14.50 1.26 -2 -21 0 525.90 11.57 2 -21 0 562.65 11.19 2 -21 0 539.98 10.73 -2 -21 -1 79.52 4.00 2 -21 1 79.25 3.31 2 -21 1 85.43 3.38 2 -21 2 10.86 1.53 -2 -21 -2 11.02 1.58 -2 -21 -2 9.49 2.22 -2 -21 -3 107.03 4.41 2 -21 3 109.37 4.22 -2 -21 -4 69.39 3.86 2 -21 4 75.80 3.57 -2 -21 -5 41.30 3.13 2 -21 5 39.82 2.71 2 -21 6 297.63 7.70 -2 -21 -6 302.96 8.55 2 -21 7 15.85 1.71 2 -21 8 106.00 3.44 -2 22 11 4.59 1.10 -2 -22 11 2.33 0.85 2 -22 -10 31.55 2.15 -2 22 10 34.81 2.37 -2 -22 10 32.88 2.01 2 -22 -9 50.44 3.04 -2 -22 9 54.19 2.88 -2 22 8 20.52 2.81 2 -22 -8 13.38 2.62 2 -22 -8 18.43 2.37 -2 -22 8 19.66 2.12 2 -22 -7 20.68 2.73 -2 -22 7 20.43 2.10 2 -22 -6 20.84 2.22 2 -22 -6 15.60 2.52 -2 -22 6 20.34 2.01 2 -22 -5 58.00 3.07 2 -22 -5 56.56 3.82 -2 22 5 57.14 3.83 -2 -22 5 59.85 3.03 2 -22 -4 48.81 3.41 2 -22 -4 52.70 2.88 2 -22 -4 53.99 3.86 -2 22 4 53.67 3.54 -2 -22 4 61.08 2.88 2 -22 -3 486.48 10.10 2 -22 -3 479.08 11.80 -2 22 3 514.25 11.81 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2 -23 -4 494.82 10.56 -2 23 4 507.85 12.20 2 -23 -4 484.02 12.84 -2 -23 4 518.63 10.67 2 -23 -3 47.40 2.58 2 -23 -3 48.95 3.41 -2 -23 3 52.00 2.65 -2 23 3 45.51 3.41 2 -23 -3 51.71 3.47 2 -23 -2 54.84 3.33 -2 -23 2 54.79 2.57 2 -23 -2 57.13 3.46 2 -23 -2 54.34 2.54 2 -23 -1 251.79 6.81 -2 -23 1 235.79 5.94 2 -23 -1 240.69 5.72 -2 -23 0 334.57 8.81 2 -23 0 328.21 8.22 2 -23 0 326.94 7.93 -2 -23 -1 505.07 11.98 2 -23 1 459.06 10.44 2 23 1 486.04 10.69 2 -23 1 529.17 10.71 -2 -23 -2 40.26 2.56 -2 -23 -2 38.58 3.52 2 23 2 40.53 2.61 2 -23 2 47.36 2.80 -2 -23 -3 55.27 3.26 2 -23 3 60.45 3.27 -2 -23 -4 22.39 2.45 2 -23 4 23.04 2.22 -2 -23 -5 14.70 2.30 2 -23 5 15.00 2.00 -2 -23 -6 6.35 1.87 2 -23 6 7.28 1.53 2 -23 7 29.30 2.07 2 -23 8 73.96 2.57 2 -24 -10 9.87 1.26 -2 24 10 10.34 1.43 -2 -24 10 10.34 1.17 2 -24 -9 46.56 2.68 -2 24 9 43.88 2.93 -2 -24 9 43.44 2.48 2 -24 -8 11.49 2.51 -2 -24 8 15.35 1.88 -2 24 8 15.93 2.39 2 -24 -7 195.33 6.20 2 -24 -7 190.23 7.08 -2 -24 7 207.70 5.98 2 -24 -6 41.72 3.64 -2 -24 6 42.61 2.72 2 -24 -6 47.02 3.12 2 -24 -5 236.58 6.79 2 -24 -5 231.83 8.00 2 -24 -4 47.94 2.83 -2 24 4 52.60 3.73 2 -24 -4 50.42 4.05 -2 -24 4 47.32 2.78 2 -24 -3 211.54 7.02 2 -24 -3 207.62 5.75 -2 24 3 219.50 7.26 2 -24 -3 212.13 7.22 -2 -24 3 205.68 5.73 2 -24 -2 203.16 5.43 2 -24 -2 203.35 6.80 -2 -24 2 209.35 5.59 2 -24 -1 68.87 2.71 -2 -24 1 67.82 2.97 2 -24 -1 70.41 3.43 2 -24 -1 77.64 3.86 -2 -24 0 6.72 1.85 2 -24 0 8.42 1.55 2 -24 0 9.06 1.64 2 -24 1 99.84 4.06 -2 -24 -1 108.79 5.01 2 -24 1 107.13 4.18 -2 -24 -2 11.49 1.64 2 24 2 10.79 1.66 -2 -24 -2 9.76 2.45 2 -24 2 9.93 1.71 -2 -24 -3 88.95 4.03 2 -24 3 84.91 3.93 -2 -24 -4 26.76 2.65 2 -24 4 27.64 2.48 -2 -24 -5 196.69 6.56 2 -24 5 197.75 6.07 -2 -24 -6 8.53 1.88 2 -24 6 8.05 1.50 2 -24 7 14.62 1.53 2 -24 8 4.43 0.79 2 -25 -10 6.85 1.13 -2 -25 10 5.74 0.96 -2 25 10 7.32 1.21 -2 25 9 31.01 2.44 2 -25 -9 26.85 2.11 -2 -25 9 32.49 2.10 -2 25 8 100.04 4.59 -2 -25 8 94.62 3.70 2 -25 -7 2.20 1.60 2 -25 -7 3.12 2.09 -2 -25 7 1.82 1.28 2 -25 -6 3.07 1.64 2 -25 -6 3.81 2.11 -2 -25 6 4.13 1.40 2 -25 -5 254.87 7.03 2 -25 -5 244.33 8.36 -2 -25 5 269.35 7.08 2 -25 -4 229.01 6.38 -2 25 4 213.38 7.46 2 -25 -4 211.68 7.93 -2 -25 4 235.05 6.38 2 -25 -3 14.90 2.37 2 -25 -3 14.28 2.45 2 -25 -3 14.95 1.71 -2 25 3 22.45 2.83 -2 -25 3 16.48 1.73 2 -25 -2 435.80 10.76 2 -25 -2 414.06 8.82 2 -25 -2 424.50 10.64 -2 -25 2 402.19 8.94 -2 -25 1 340.83 7.95 2 -25 -1 355.07 8.83 2 -25 -1 366.78 9.37 -2 -25 0 531.80 12.45 2 -25 0 530.79 11.57 2 -25 0 551.11 12.04 -2 -25 -1 72.09 4.23 2 -25 1 82.68 3.71 2 -25 1 81.84 3.75 -2 -25 -2 36.43 2.49 2 25 2 31.86 2.38 2 -25 2 39.72 2.73 -2 -25 -3 12.04 1.81 2 -25 3 16.38 2.04 2 -25 4 21.34 2.22 -2 -25 -4 22.09 2.41 -2 -25 -5 8.70 1.88 2 -25 5 8.60 1.64 2 -25 6 89.13 3.68 2 -25 7 21.77 1.68 2 -25 8 7.76 0.80 2 -26 -10 62.31 2.35 -2 26 10 67.22 2.53 -2 26 9 60.99 3.10 -2 -26 9 60.70 2.65 2 -26 -8 13.10 1.80 -2 26 8 14.23 2.14 2 -26 -8 10.05 2.40 -2 -26 8 13.94 1.65 2 -26 -7 127.78 5.88 2 -26 -7 124.38 4.76 -2 -26 7 114.99 4.29 2 -26 -6 4.03 2.21 2 -26 -6 2.94 1.50 -2 -26 6 3.40 1.33 2 -26 -5 13.71 1.94 2 -26 -5 16.85 2.86 -2 -26 5 14.22 1.84 -2 -26 4 120.23 4.39 2 -26 -4 115.33 4.36 -2 -26 3 292.22 7.29 2 -26 -3 277.65 7.11 2 -26 -3 308.34 9.08 -2 26 3 303.79 8.97 2 -26 -3 279.85 8.91 2 -26 -2 193.93 6.80 2 -26 -2 176.25 5.09 2 -26 -2 178.31 6.51 -2 -26 2 200.79 5.52 2 -26 -1 114.37 4.86 -2 -26 1 101.71 4.68 2 -26 -1 105.97 4.45 -2 -26 1 103.57 3.89 -2 -26 0 15.07 2.32 2 -26 0 17.62 2.12 2 -26 0 17.82 2.13 2 -26 1 15.07 1.83 2 -26 1 15.62 1.97 -2 -26 -1 13.30 2.41 -2 -26 -2 8.08 1.44 2 26 2 9.10 1.62 2 -26 2 9.44 1.77 -2 -26 -3 193.99 6.11 2 -26 3 200.94 6.27 -2 -26 -4 317.41 8.51 2 -26 4 330.02 8.36 -2 -26 -5 8.51 1.73 2 -26 5 10.36 1.75 2 -26 6 23.46 2.01 2 -26 7 10.91 1.23 2 -27 -10 4.73 0.95 -2 27 9 127.13 4.16 -2 -27 9 103.85 3.40 -2 -27 8 36.44 2.23 2 -27 -8 36.30 2.49 -2 27 8 34.76 2.75 2 -27 -7 58.91 3.28 2 -27 -7 61.64 4.19 -2 27 7 52.91 3.69 -2 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1.61 1.07 -8 -7 -2 1.67 0.89 -8 7 -2 2.50 0.86 8 -8 -8 25.82 1.57 8 -8 -7 10.18 1.44 8 -8 -7 11.23 1.42 -8 8 6 0.02 1.40 8 -8 -6 0.92 1.19 -8 8 5 29.36 2.52 8 -8 -5 27.80 2.51 -8 -8 4 213.53 6.64 -8 8 4 205.99 6.57 -8 -8 3 1.79 1.77 -8 -8 3 2.49 1.04 -8 8 3 2.22 1.66 8 -8 -3 2.02 1.83 -8 -8 2 19.12 2.54 -8 -8 2 18.94 1.80 -8 8 2 18.73 2.35 -8 -8 1 12.48 2.26 -8 -8 1 10.70 1.54 -8 -8 0 57.77 3.44 -8 -8 0 61.08 2.87 -8 8 0 64.14 3.18 -8 -8 -1 38.69 2.57 -8 -8 -1 38.12 2.14 -8 8 -1 35.87 2.18 -8 -8 -2 7.60 1.30 -8 -8 -2 9.87 1.17 -8 8 -2 9.95 1.06 8 -9 -8 10.59 1.15 8 -9 -7 31.17 2.13 8 -9 -7 33.02 2.05 8 -9 -6 82.16 3.62 -8 9 5 52.79 3.24 8 -9 -5 55.48 3.21 -8 -9 4 59.49 3.41 -8 9 4 62.29 3.54 8 -9 -4 62.24 3.64 -8 -9 3 105.74 4.71 -8 9 3 103.98 4.54 -8 -9 2 42.35 3.13 -8 -9 2 39.42 2.32 -8 9 2 35.58 2.79 -8 -9 1 6.56 1.97 -8 -9 1 6.19 1.26 8 -9 -1 7.45 1.75 -8 -9 0 21.60 2.39 -8 -9 0 21.87 1.83 -8 9 0 23.87 2.09 -8 -9 -1 6.36 1.59 -8 -9 -1 6.07 1.13 -8 9 -1 5.98 1.24 8 -9 1 4.63 1.14 -8 -9 -2 79.98 2.99 -8 -9 -2 77.67 2.66 -8 9 -2 80.35 2.55 8 -10 -8 48.07 2.12 8 -10 -7 13.84 1.58 8 -10 -7 16.42 1.57 8 -10 -6 18.85 1.98 -8 10 5 43.77 3.04 8 -10 -5 40.78 2.84 -8 -10 4 0.67 1.37 -8 10 4 0.90 1.48 8 -10 -4 0.62 1.66 -8 -10 3 69.38 3.72 -8 10 3 72.82 3.72 8 -10 -3 81.45 4.02 -8 -10 2 62.83 3.68 -8 -10 2 59.61 2.69 8 -10 -2 59.51 3.45 -8 -10 1 89.85 3.39 -8 10 1 85.24 3.87 8 -10 -1 89.11 4.08 -8 -10 0 21.19 2.27 -8 -10 0 21.55 1.74 -8 10 0 23.44 2.08 8 -10 0 20.23 1.94 -8 -10 -1 34.37 1.93 -8 10 -1 31.04 1.96 -8 -10 -2 5.00 1.30 -8 -10 -2 4.90 0.89 -8 10 -2 5.15 0.76 8 -11 -8 26.66 1.62 8 -11 -7 5.03 1.19 8 -11 -7 4.12 1.16 8 -11 -6 8.00 1.62 -8 11 5 1.20 1.58 8 -11 -5 2.85 1.43 -8 -11 4 3.29 1.41 -8 11 4 3.09 1.56 8 -11 -4 4.09 1.58 -8 -11 3 34.68 2.75 -8 11 3 35.53 2.83 8 -11 -3 36.29 2.84 -8 -11 2 90.31 4.22 8 -11 -2 89.58 4.15 -8 -11 1 8.12 1.93 -8 -11 1 6.09 1.14 -8 11 1 6.35 1.57 8 -11 -1 7.97 1.73 -8 -11 0 132.74 3.95 -8 11 0 130.17 4.32 -8 -11 -1 98.32 3.06 -8 11 -1 99.85 3.20 -8 -11 -2 15.72 1.57 8 -12 -8 13.47 1.25 8 -12 -7 0.38 0.98 8 -12 -7 0.63 0.96 8 -12 -6 3.25 1.39 -8 12 5 127.92 4.93 8 -12 -5 120.67 4.71 -8 -12 4 71.39 3.35 -8 12 4 74.96 3.75 8 -12 -4 76.25 3.81 -8 -12 3 6.27 1.67 -8 12 3 4.70 1.71 -8 -12 2 5.14 1.75 8 -12 -2 4.21 1.57 -8 -12 1 8.29 1.84 -8 -12 1 7.41 1.09 -8 12 1 10.42 1.64 8 -12 -1 8.78 1.59 -8 -12 0 59.63 3.13 -8 -12 0 56.60 2.41 -8 12 0 60.06 2.83 8 -12 0 51.93 2.70 -8 -12 -1 27.32 1.54 -8 12 -1 25.53 1.61 -8 -12 -2 6.17 1.29 8 -13 -8 9.49 1.13 8 -13 -7 18.30 1.68 8 -13 -7 20.83 1.66 8 -13 -6 37.73 2.52 8 -13 -5 7.64 1.77 -8 13 5 5.89 1.79 -8 13 4 101.41 4.34 8 -13 -4 103.27 4.41 -8 -13 3 83.88 3.80 -8 -13 2 26.66 2.44 -8 13 2 25.36 2.33 8 -13 -2 25.88 2.39 -8 -13 1 41.66 2.85 -8 13 1 44.69 2.61 8 -13 -1 40.62 2.58 -8 -13 0 13.81 1.85 -8 -13 0 11.49 1.14 -8 13 0 11.60 1.40 8 -13 0 9.57 1.38 -8 -13 -1 43.75 1.79 -8 13 -1 43.24 1.94 8 -14 -8 28.98 1.65 8 -14 -7 20.72 1.73 8 -14 -7 21.51 1.68 8 -14 -6 37.63 2.49 8 -14 -6 34.68 2.14 8 -14 -5 25.15 2.32 -8 14 4 40.16 2.84 8 -14 -4 33.29 2.72 -8 -14 3 12.10 1.74 -8 -14 2 61.68 3.28 -8 14 2 67.63 3.34 8 -14 -2 60.20 3.20 -8 -14 1 156.65 5.14 -8 14 1 158.79 4.93 8 -14 -1 151.10 4.87 -8 -14 0 63.01 3.06 -8 14 0 63.36 2.73 8 -14 0 54.72 2.62 -8 -14 -1 3.47 1.46 -8 14 -1 3.84 0.76 8 -15 -8 38.88 1.82 8 -15 -7 13.36 1.47 8 -15 -7 13.20 1.35 8 -15 -6 2.18 1.08 8 -15 -6 2.01 1.24 8 -15 -5 0.37 1.34 8 -15 -4 7.00 1.66 -8 15 4 8.53 1.82 -8 -15 3 40.39 2.50 -8 -15 2 93.09 3.83 -8 15 2 85.46 3.68 8 -15 -2 87.52 3.78 -8 -15 1 32.99 2.38 -8 15 1 29.81 2.09 8 -15 -1 30.25 2.15 -8 15 0 50.28 2.36 8 -15 0 50.63 2.34 -8 -15 -1 52.80 2.61 8 -16 -8 11.23 1.08 8 -16 -7 5.32 1.03 8 -16 -7 6.05 1.13 8 -16 -6 6.02 1.37 8 -16 -6 7.19 1.28 8 -16 -5 49.64 2.96 8 -16 -4 40.98 2.81 -8 -16 3 10.98 1.49 -8 16 3 9.92 1.73 -8 -16 2 80.88 3.45 -8 16 2 80.58 3.48 8 -16 -2 78.62 3.43 -8 -16 1 76.15 3.29 -8 16 1 78.90 3.16 8 -16 -1 70.62 3.05 -8 -16 0 81.52 3.18 -8 16 0 80.79 2.80 -8 -16 -1 26.10 1.97 8 -17 -8 25.04 1.39 8 -17 -7 3.35 0.98 8 -17 -7 2.89 0.96 8 -17 -6 17.44 1.78 8 -17 -6 16.64 1.53 8 -17 -5 26.97 2.25 8 -17 -4 177.40 5.56 -8 -17 3 87.84 3.28 -8 17 3 89.36 3.79 -8 -17 2 17.67 1.72 -8 17 2 16.82 1.78 8 -17 -2 19.06 1.93 -8 -17 1 75.78 3.14 -8 17 1 73.63 2.97 8 -17 -1 74.76 3.02 8 -17 0 1.03 0.69 -8 -17 0 2.02 1.12 -8 17 0 2.59 0.75 8 -18 -8 24.30 1.37 8 -18 -7 26.48 1.62 8 -18 -7 23.75 1.67 8 -18 -6 7.94 1.35 8 -18 -6 7.52 1.15 8 -18 -5 62.70 3.07 8 -18 -4 46.52 2.79 8 -18 -3 38.57 2.56 -8 -18 2 11.05 1.38 -8 18 2 11.54 1.52 8 -18 -2 12.99 1.64 -8 -18 1 89.05 3.26 -8 18 1 89.68 3.17 8 -18 -1 90.93 3.26 -8 -18 0 21.52 1.72 8 -19 -7 22.75 1.55 8 -19 -7 25.42 1.53 8 -19 -6 0.10 0.85 8 -19 -6 0.06 0.97 8 -19 -5 5.63 1.37 8 -19 -3 28.49 2.20 -8 -19 2 55.23 2.41 8 -19 -2 63.38 2.81 -8 -19 1 8.83 1.20 8 -19 -1 8.38 1.16 -8 -19 0 20.52 1.58 8 -20 -7 19.33 1.36 8 -20 -6 14.86 1.33 8 -20 -6 18.93 1.62 8 -20 -5 40.56 2.37 8 -20 -5 35.59 1.95 8 -20 -4 12.86 1.31 8 -20 -3 60.03 2.90 8 -20 -2 76.09 2.98 -8 -20 1 67.72 2.47 8 -20 -1 68.85 2.49 8 -21 -7 10.19 1.16 8 -21 -6 0.97 0.94 8 -21 -5 13.46 1.51 8 -21 -5 12.74 1.26 8 -21 -4 72.05 2.56 8 -21 -3 14.61 1.55 8 -21 -3 12.80 1.18 8 -21 -2 13.43 1.37 8 -21 -2 12.87 1.05 8 -22 -6 0.70 0.98 8 -22 -5 36.67 1.81 8 -22 -5 37.92 2.17 8 -22 -4 0.77 0.76 8 -22 -3 23.60 1.82 8 -22 -3 21.28 1.28 8 -22 -2 17.15 1.41 8 -23 -6 4.39 0.96 8 -23 -5 17.48 1.33 8 -23 -5 17.32 1.73 8 -23 -4 25.01 1.40 8 -23 -4 24.62 1.88 8 -23 -3 23.45 1.76 8 -24 -4 14.40 1.57 9 0 -5 6.09 1.05 -9 0 4 10.20 1.26 9 0 -4 7.86 1.29 -9 0 3 6.49 1.16 -9 0 2 39.26 2.07 -9 0 1 13.67 1.28 -9 0 0 6.49 1.02 9 0 0 0.16 0.94 9 1 -5 3.55 0.90 9 -1 -5 4.88 1.04 -9 -1 4 9.08 1.15 -9 1 4 10.30 1.28 9 1 -4 4.82 1.12 9 -1 -4 4.93 1.12 -9 -1 3 68.14 2.68 -9 1 3 61.37 2.71 -9 -1 2 4.85 1.00 -9 1 2 4.91 1.10 -9 -1 1 35.67 1.82 -9 1 1 30.88 1.81 -9 -1 0 23.63 1.45 -9 1 0 24.89 1.59 -9 2 5 1.12 0.85 9 2 -5 -0.36 0.72 9 -2 -5 0.71 0.87 -9 -2 4 37.29 1.86 -9 2 4 39.70 2.12 9 2 -4 20.30 1.66 9 -2 -4 19.99 1.72 -9 -2 3 46.80 2.16 -9 2 3 47.34 2.34 -9 -2 2 50.31 2.25 -9 2 2 51.32 2.42 -9 -2 1 6.44 1.00 -9 2 1 8.25 1.13 -9 -2 0 15.01 1.18 -9 2 0 16.02 1.37 -9 3 5 24.97 1.73 9 -3 -5 26.58 1.72 -9 3 4 4.38 1.18 9 -3 -4 3.77 1.16 -9 -3 3 31.26 1.73 -9 3 3 31.77 1.98 9 -3 -3 29.25 2.04 -9 -3 2 51.26 2.21 9 -3 -2 44.83 2.40 -9 -3 1 19.73 1.35 -9 3 1 19.30 1.45 -9 3 0 9.68 1.25 9 -3 0 0.44 0.97 9 -4 -6 3.82 0.84 -9 4 5 23.56 1.76 9 -4 -5 16.30 1.49 -9 4 4 27.46 1.96 9 -4 -4 25.31 1.93 -9 -4 3 2.67 0.79 -9 4 3 4.68 1.21 9 -4 -3 2.87 1.18 -9 -4 2 16.38 1.30 9 -4 -2 14.02 1.52 -9 -4 1 2.11 0.70 -9 4 1 2.12 0.91 9 -4 -1 0.79 1.00 -9 4 0 9.99 1.22 9 -5 -6 1.99 0.79 9 -5 -6 4.97 0.75 -9 5 5 30.74 1.96 9 -5 -5 25.92 1.80 -9 5 4 31.74 2.00 9 -5 -4 21.94 1.74 -9 5 3 5.68 1.18 9 -5 -3 4.55 1.24 -9 -5 2 7.07 0.91 -9 5 2 12.31 1.37 -9 -5 1 10.91 0.99 -9 5 1 10.42 1.29 9 -6 -6 43.09 2.02 9 -6 -6 58.61 1.98 -9 6 5 9.61 1.33 9 -6 -5 6.47 1.19 -9 6 4 53.46 2.57 9 -6 -4 47.62 2.50 -9 6 3 27.83 1.91 9 -6 -3 25.32 1.90 -9 -6 2 4.48 0.74 -9 6 2 6.17 1.15 -9 6 1 6.60 1.15 9 -6 -1 2.55 1.11 9 -7 -6 41.24 2.02 9 -7 -6 60.89 2.03 -9 7 5 67.11 2.86 9 -7 -5 51.63 2.47 -9 7 4 9.96 1.42 9 -7 -4 8.32 1.31 -9 7 3 31.41 2.02 9 -7 -3 26.25 1.94 -9 7 2 57.47 2.54 -9 7 1 13.27 1.44 9 -7 -1 5.86 1.23 9 -8 -6 19.92 1.43 9 -8 -6 26.21 1.38 9 -8 -5 25.60 1.80 -9 8 4 30.97 2.00 9 -8 -4 29.74 1.97 -9 8 3 6.35 1.21 9 -8 -3 6.05 1.24 -9 8 2 5.80 1.16 9 -8 -1 0.69 1.06 9 -9 -6 3.67 0.77 9 -9 -6 3.28 0.84 9 -9 -5 26.48 1.83 -9 9 4 3.12 1.11 9 -9 -4 2.34 1.08 -9 9 3 18.30 1.60 9 -9 -3 18.40 1.61 -9 9 2 13.04 1.44 9 -9 -2 7.78 1.31 9 -9 -1 20.90 1.56 9 -10 -6 29.72 1.69 9 -10 -6 44.61 1.76 9 -10 -5 14.54 1.42 -9 10 4 29.85 1.99 9 -10 -4 33.01 2.01 -9 10 3 12.34 1.37 9 -10 -3 15.30 1.50 9 -10 -2 3.08 1.07 -9 10 1 1.09 1.06 9 -10 -1 1.29 0.95 9 -11 -6 47.13 2.00 9 -11 -5 82.61 3.01 -9 11 4 7.41 1.24 9 -11 -4 6.38 1.21 -9 11 3 2.56 1.08 9 -11 -3 2.12 1.07 9 -11 -2 14.10 1.53 9 -12 -6 22.91 1.42 9 -12 -6 28.35 1.40 9 -12 -5 21.25 1.60 9 -12 -4 36.37 2.06 -9 12 3 45.15 2.30 9 -12 -2 13.23 1.44 9 -13 -6 10.66 0.99 9 -13 -5 3.84 1.00 9 -13 -5 4.46 0.89 9 -13 -4 29.13 1.88 -9 13 2 55.99 2.35 9 -13 -2 48.85 2.27 9 -14 -6 16.21 1.10 9 -14 -5 12.61 1.27 9 -14 -5 13.60 1.19 9 -14 -4 109.41 3.44 9 -15 -5 61.14 2.39 9 -15 -5 59.33 2.09 9 -15 -4 22.75 1.66 9 -16 -5 14.63 1.17 9 -16 -4 57.56 2.36 0 0 0 0.00 0.00 TITL MUR_20200210 in P2(1)/m REM P2(1)/m (#11 in standard setting) CELL 1.54184 7.834687 33.852884 10.560386 90.0000 111.6357 90.0000 ZERR 23.00 0.000087 0.000307 0.000133 0.0000 0.0014 0.0000 LATT 1 SYMM -x, y+1/2,-z SFAC C H N O UNIT 253.00 230.00 23.00 23.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 37948 _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 1.733 _oxdiff_exptl_absorpt_empirical_full_min 0.658 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 P01 P 0.09891(8) 0.39529(2) 0.24580(6) 0.02515(14) Uani 1 1 d . . . . . P02 P -0.31809(8) 0.63270(2) 0.39075(7) 0.02933(15) Uani 1 1 d . . . . . O003 O 0.2294(2) 0.36715(5) -0.08808(17) 0.0277(4) Uani 1 1 d . . . . . O004 O 0.0288(3) 0.59078(5) 0.78813(17) 0.0312(4) Uani 1 1 d . . . . . O005 O 0.0737(2) 0.58292(6) 0.58826(17) 0.0301(4) Uani 1 1 d . . . . . O006 O 0.0847(3) 0.30758(5) -0.14580(17) 0.0306(4) Uani 1 1 d . . . . . O007 O 0.0609(3) 0.37346(6) 0.3533(2) 0.0418(5) Uani 1 1 d . . . . . O008 O -0.3623(3) 0.59877(6) 0.4612(2) 0.0389(5) Uani 1 1 d . . . . . N009 N 0.2154(3) 0.37010(6) 0.17159(19) 0.0246(4) Uani 1 1 d . . . . . H009 H 0.236250 0.385638 0.114484 0.029 Uiso 1 1 d R . . . . N00A N -0.1217(3) 0.65560(7) 0.4779(2) 0.0308(5) Uani 1 1 d . . . . . H00K H -0.068626 0.669426 0.434758 0.037 Uiso 1 1 calc R . . . . C00B C -0.0354(3) 0.65262(8) 0.6302(2) 0.0273(5) Uani 1 1 d . . . . . C00C C 0.4902(4) 0.47437(9) 0.4686(3) 0.0351(6) Uani 1 1 d . . . . . H00C H 0.593035 0.474305 0.548914 0.042 Uiso 1 1 calc R . . . . C00D C 0.3970(4) 0.43895(8) 0.4231(2) 0.0294(5) Uani 1 1 d . . . . . C00F C -0.6801(3) 0.65940(8) 0.2633(3) 0.0319(5) Uani 1 1 d . . . . . C00G C -0.0069(4) 0.31421(8) 0.1064(3) 0.0330(5) Uani 1 1 d . . . . . H00A H -0.003582 0.312512 0.198025 0.049 Uiso 1 1 calc GR . . . . H00B H -0.030253 0.288511 0.065114 0.049 Uiso 1 1 calc GR . . . . H00D H -0.102759 0.332010 0.054911 0.049 Uiso 1 1 calc GR . . . . C00H C -0.3028(15) 0.65218(14) 0.1311(7) 0.023(2) Uani 0.5 1 d . U P A 1 H00L H -0.326664 0.677323 0.156001 0.027 Uiso 0.5 1 calc R . P A 1 C00E C -0.2825(13) 0.62056(18) 0.2194(5) 0.021(2) Uani 0.5 1 d G U P A 1 C01O C -0.2468(8) 0.58299(15) 0.1821(5) 0.0256(13) Uani 0.5 1 d G U P A 1 C01B C -0.2315(9) 0.57704(13) 0.0565(6) 0.035(2) Uani 0.5 1 d G U P A 1 H01Z H -0.207621 0.551900 0.031534 0.042 Uiso 0.5 1 calc R . P A 1 C01N C -0.2518(7) 0.60866(17) -0.0318(4) 0.0331(12) Uani 0.5 1 d G U P A 1 H01 H -0.241538 0.604686 -0.115883 0.040 Uiso 0.5 1 calc R . P A 1 C01I C -0.2875(10) 0.64624(14) 0.0054(5) 0.0330(14) Uani 0.5 1 d G U P A 1 H0AA H -0.301059 0.667398 -0.053653 0.040 Uiso 0.5 1 calc R . P A 1 C00I C 0.1785(3) 0.32957(7) 0.1082(2) 0.0263(5) Uani 1 1 d . . . . . C00J C 0.2381(3) 0.43934(7) 0.3040(2) 0.0264(5) Uani 1 1 d . . . . . C00K C -0.4972(3) 0.66987(8) 0.3422(3) 0.0299(5) Uani 1 1 d . . . . . C00L C 0.0612(4) 0.54881(8) 0.7784(3) 0.0329(6) Uani 1 1 d . . . . . C00M C 0.4361(4) 0.50947(9) 0.3993(3) 0.0374(6) Uani 1 1 d . . . . . H00M H 0.501530 0.532607 0.431919 0.045 Uiso 1 1 calc R . . . . C00N C 0.1386(4) 0.68013(8) 0.6803(3) 0.0320(6) Uani 1 1 d . . . . . C00P C 0.1845(4) 0.47534(8) 0.2340(3) 0.0337(6) Uani 1 1 d . . . . . H00P H 0.080269 0.475991 0.154653 0.040 Uiso 1 1 calc R . . . . C00Q C -0.7652(4) 0.72846(9) 0.2474(3) 0.0418(7) Uani 1 1 d . . . . . H00Q H -0.854626 0.747877 0.214018 0.050 Uiso 1 1 calc R . . . . C00R C 0.2178(4) 0.35920(8) -0.2275(3) 0.0305(5) Uani 1 1 d . . . . . C00S C -0.1772(4) 0.66528(9) 0.6907(3) 0.0365(6) Uani 1 1 d . . . . . H00N H -0.214719 0.691993 0.664336 0.055 Uiso 1 1 calc GR . . . . H00O H -0.123665 0.663592 0.788263 0.055 Uiso 1 1 calc GR . . . . H00R H -0.282144 0.648164 0.657469 0.055 Uiso 1 1 calc GR . . . . C00T C 0.4062(4) 0.34492(10) -0.2167(3) 0.0411(7) Uani 1 1 d . . . . . H00E H 0.496658 0.364361 -0.169873 0.062 Uiso 1 1 calc GR . . . . H00F H 0.407234 0.340860 -0.306398 0.062 Uiso 1 1 calc GR . . . . H00G H 0.433930 0.320504 -0.167035 0.062 Uiso 1 1 calc GR . . . . C00U C 0.0673(4) 0.32652(8) -0.2748(3) 0.0333(6) Uani 1 1 d . . . . . C00V C 0.2822(4) 0.50963(9) 0.2800(3) 0.0396(6) Uani 1 1 d . . . . . H00V H 0.244888 0.532936 0.230960 0.048 Uiso 1 1 calc R . . . . B00W B 0.1648(4) 0.33447(8) -0.0445(3) 0.0249(5) Uani 1 1 d . . . . . C00X C -0.7374(4) 0.61709(10) 0.2290(4) 0.0497(9) Uani 1 1 d . . . . . H00S H -0.664172 0.605406 0.183317 0.075 Uiso 1 1 calc GR . . . . H00T H -0.864530 0.616144 0.170469 0.075 Uiso 1 1 calc GR . . . . H00U H -0.719872 0.602734 0.311217 0.075 Uiso 1 1 calc GR . . . . C00Y C 0.4724(4) 0.40128(10) 0.4990(3) 0.0402(6) Uani 1 1 d . . . . . H00H H 0.544295 0.387815 0.455868 0.060 Uiso 1 1 calc GR . . . . H00I H 0.372688 0.384627 0.497960 0.060 Uiso 1 1 calc GR . . . . H00J H 0.548192 0.407377 0.591459 0.060 Uiso 1 1 calc GR . . . . C00Z C 0.1503(4) 0.54774(8) 0.6682(3) 0.0359(6) Uani 1 1 d . . . . . C011 C -0.4545(4) 0.70982(9) 0.3729(3) 0.0413(7) Uani 1 1 d . . . . . H011 H -0.334307 0.716939 0.424957 0.050 Uiso 1 1 calc R . . . . C012 C -0.5869(5) 0.73870(9) 0.3277(3) 0.0460(7) Uani 1 1 d . . . . . H012 H -0.556705 0.764975 0.350983 0.055 Uiso 1 1 calc R . . . . C013 C -0.1268(4) 0.52895(9) 0.7297(3) 0.0409(6) Uani 1 1 d . . . . . H1AA H -0.184221 0.533714 0.794394 0.061 Uiso 1 1 calc GR . . . . H H -0.112369 0.501025 0.721310 0.061 Uiso 1 1 calc GR . . . . HA H -0.202084 0.539603 0.642781 0.061 Uiso 1 1 calc GR . . . . C014 C 0.5242(4) 0.32015(11) 0.1976(4) 0.0498(8) Uani 1 1 d . . . . . H01A H 0.517911 0.325992 0.107012 0.075 Uiso 1 1 calc GR . . . . H01B H 0.622560 0.301900 0.239868 0.075 Uiso 1 1 calc GR . . . . H01C H 0.545905 0.344073 0.249964 0.075 Uiso 1 1 calc GR . . . . B015 B 0.0218(4) 0.60795(9) 0.6697(3) 0.0247(5) Uani 1 1 d . . . . . C016 C 0.3220(6) 0.26128(10) 0.1204(4) 0.0533(9) Uani 1 1 d . . . . . H01D H 0.208380 0.249291 0.114759 0.080 Uiso 1 1 calc GR . . . . H01E H 0.422503 0.244552 0.172140 0.080 Uiso 1 1 calc GR . . . . H01F H 0.322625 0.264754 0.030369 0.080 Uiso 1 1 calc GR . . . . C017 C -0.1266(4) 0.34270(11) -0.3355(3) 0.0480(8) Uani 1 1 d . . . . . H01G H -0.212769 0.321696 -0.345052 0.072 Uiso 1 1 calc GR . . . . H01H H -0.146678 0.353932 -0.423313 0.072 Uiso 1 1 calc GR . . . . H01I H -0.142951 0.362701 -0.276554 0.072 Uiso 1 1 calc GR . . . . C018 C -0.8091(4) 0.68937(9) 0.2173(3) 0.0385(6) Uani 1 1 d . . . . . H018 H -0.929578 0.682779 0.164216 0.046 Uiso 1 1 calc R . . . . C019 C 0.1667(4) 0.39736(9) -0.3079(3) 0.0382(6) Uani 1 1 d . . . . . H01J H 0.065114 0.409450 -0.292636 0.057 Uiso 1 1 calc GR . . . . H01K H 0.132770 0.391789 -0.403182 0.057 Uiso 1 1 calc GR . . . . H01L H 0.269904 0.415002 -0.278743 0.057 Uiso 1 1 calc GR . . . . C01A C 0.3571(4) 0.55370(11) 0.7251(5) 0.0592(10) Uani 1 1 d . . . . . H2AA H 0.397026 0.561279 0.652852 0.089 Uiso 1 1 calc GR . . . . HB H 0.416435 0.529511 0.765342 0.089 Uiso 1 1 calc GR . . . . HC H 0.388561 0.574085 0.793076 0.089 Uiso 1 1 calc GR . . . . C01C C 0.1801(6) 0.53364(12) 0.9177(3) 0.0602(10) Uani 1 1 d . . . . . H3AA H 0.291838 0.548649 0.951612 0.090 Uiso 1 1 calc GR . . . . HD H 0.208504 0.506309 0.911127 0.090 Uiso 1 1 calc GR . . . . HE H 0.115524 0.536318 0.978815 0.090 Uiso 1 1 calc GR . . . . C01D C 0.2371(5) 0.67620(11) 0.8348(3) 0.0516(8) Uani 1 1 d . . . . . H4AA H 0.155914 0.684218 0.879382 0.077 Uiso 1 1 calc GR . . . . HF H 0.344262 0.692726 0.864406 0.077 Uiso 1 1 calc GR . . . . HG H 0.272961 0.649204 0.857333 0.077 Uiso 1 1 calc GR . . . . C01E C 0.0974(6) 0.29562(10) -0.3691(3) 0.0525(9) Uani 1 1 d . . . . . H01M H 0.209965 0.281734 -0.322232 0.079 Uiso 1 1 calc GR . . . . H01N H 0.104346 0.308360 -0.448315 0.079 Uiso 1 1 calc GR . . . . H01O H -0.003049 0.277262 -0.396369 0.079 Uiso 1 1 calc GR . . . . C01F C 0.2748(4) 0.66872(11) 0.6135(4) 0.0473(8) Uani 1 1 d . . . . . H5AA H 0.301195 0.640985 0.626198 0.071 Uiso 1 1 calc GR . . . . HH H 0.386317 0.683489 0.654583 0.071 Uiso 1 1 calc GR . . . . HI H 0.222474 0.674521 0.517875 0.071 Uiso 1 1 calc GR . . . . C01G C 0.3421(4) 0.30174(8) 0.1910(3) 0.0376(6) Uani 1 1 d . . . . . C01H C 0.0855(5) 0.72326(10) 0.6478(5) 0.0592(10) Uani 1 1 d . . . . . H6AA H 0.011220 0.725852 0.552818 0.089 Uiso 1 1 calc GR . . . . HJ H 0.194505 0.738961 0.668487 0.089 Uiso 1 1 calc GR . . . . HK H 0.017343 0.732174 0.701491 0.089 Uiso 1 1 calc GR . . . . C01J C 0.1007(6) 0.51190(11) 0.5764(4) 0.0586(9) Uani 1 1 d . . . . . H0BA H -0.030187 0.510641 0.530564 0.088 Uiso 1 1 calc GR . . . . HL H 0.142996 0.488474 0.630129 0.088 Uiso 1 1 calc GR . . . . HM H 0.157767 0.513814 0.510336 0.088 Uiso 1 1 calc GR . . . . C01K C 0.3513(5) 0.29519(10) 0.3367(3) 0.0475(8) Uani 1 1 d . . . . . H01P H 0.357517 0.320265 0.380653 0.071 Uiso 1 1 calc GR . . . . H01Q H 0.458482 0.279947 0.386258 0.071 Uiso 1 1 calc GR . . . . H01R H 0.243557 0.281253 0.334607 0.071 Uiso 1 1 calc GR . . . . C01M C -0.2561(13) 0.4324(3) 0.1268(7) 0.035(2) Uani 0.5 1 d . U P B 1 C00O C -0.1069(11) 0.4160(4) 0.1044(9) 0.024(3) Uani 0.5 1 d G U P B 1 C010 C -0.0981(10) 0.4176(3) -0.0246(11) 0.024(2) Uani 0.5 1 d G U P B 1 H010 H 0.001693 0.406624 -0.039535 0.028 Uiso 0.5 1 calc R . P B 1 C01L C -0.2385(11) 0.4355(3) -0.1312(8) 0.046(2) Uani 0.5 1 d G U P B 1 H01S H -0.232665 0.436509 -0.217504 0.055 Uiso 0.5 1 calc R . P B 1 C01Q C -0.3878(9) 0.4518(3) -0.1089(7) 0.048(2) Uani 0.5 1 d G U P B 1 H01T H -0.481704 0.463794 -0.180193 0.057 Uiso 0.5 1 calc R . P B 1 C01P C -0.3966(10) 0.4503(2) 0.0201(8) 0.050(3) Uani 0.5 1 d G U P B 1 H01U H -0.496387 0.461195 0.035088 0.060 Uiso 0.5 1 calc R . P B 1 C01R C -0.2717(16) 0.4323(4) 0.2634(13) 0.056(3) Uani 0.5 1 d . U P B 1 H01V H -0.256173 0.405884 0.298769 0.084 Uiso 0.5 1 calc GR . P B 1 H01W H -0.390477 0.442009 0.255084 0.084 Uiso 0.5 1 calc GR . P B 1 H01X H -0.178325 0.449038 0.324251 0.084 Uiso 0.5 1 calc GR . P B 1 C1 C -0.2190(10) 0.54704(16) 0.2738(6) 0.0419(14) Uani 0.5 1 d . U P A 1 H1A H -0.143494 0.554087 0.365422 0.063 Uiso 0.5 1 calc GR . P A 1 H1B H -0.160090 0.526488 0.242231 0.063 Uiso 0.5 1 calc GR . P A 1 H1C H -0.335994 0.537827 0.271573 0.063 Uiso 0.5 1 calc GR . P A 1 C1A C -0.3077(9) 0.6874(2) 0.1447(6) 0.0416(14) Uani 0.5 1 d . U P A 2 H1AB H -0.285530 0.698669 0.068767 0.062 Uiso 0.5 1 calc GR . P A 2 H1AC H -0.217707 0.697021 0.228108 0.062 Uiso 0.5 1 calc GR . P A 2 H1AD H -0.428166 0.694755 0.140220 0.062 Uiso 0.5 1 calc GR . P A 2 C0AA C -0.2947(19) 0.6422(4) 0.1398(12) 0.040(2) Uani 0.5 1 d . U P A 2 C1AA C -0.2685(11) 0.6255(3) 0.0268(8) 0.0510(18) Uani 0.5 1 d . U P A 2 H1AE H -0.267683 0.641461 -0.044668 0.061 Uiso 0.5 1 calc R . P A 2 C2AA C -0.2444(14) 0.5862(4) 0.0223(14) 0.055(2) Uani 0.5 1 d . U P A 2 H2AB H -0.224024 0.575540 -0.051955 0.066 Uiso 0.5 1 calc R . P A 2 C3AA C -0.2490(9) 0.5616(3) 0.1234(10) 0.0571(19) Uani 0.5 1 d . U P A 2 H3AB H -0.238289 0.534410 0.115664 0.069 Uiso 0.5 1 calc R . P A 2 C4AA C -0.2697(10) 0.5775(2) 0.2364(9) 0.0423(16) Uani 0.5 1 d . U P A 2 H4AB H -0.265667 0.560856 0.307607 0.051 Uiso 0.5 1 calc R . P A 2 C5AA C -0.2972(15) 0.6186(3) 0.2477(11) 0.0260(14) Uani 0.5 1 d . U P A 2 C6AA C -0.1099(16) 0.4134(5) 0.1309(15) 0.032(3) Uani 0.5 1 d . U P B 2 C0 C -0.1417(15) 0.4169(4) -0.0085(15) 0.036(2) Uani 0.5 1 d . U P B 2 H0 H -0.055875 0.405824 -0.039758 0.044 Uiso 0.5 1 calc R . P B 2 C7AA C -0.2896(17) 0.4353(4) -0.1009(11) 0.059(3) Uani 0.5 1 d . U P B 2 H7AA H -0.304662 0.437319 -0.192251 0.071 Uiso 0.5 1 calc R . P B 2 C8AA C -0.4178(18) 0.4510(4) -0.0513(12) 0.062(3) Uani 0.5 1 d . U P B 2 H8AA H -0.522737 0.463341 -0.110996 0.075 Uiso 0.5 1 calc R . P B 2 C9AA C -0.3904(17) 0.4485(4) 0.0861(12) 0.060(3) Uani 0.5 1 d . U P B 2 H9AA H -0.478769 0.459256 0.115264 0.072 Uiso 0.5 1 calc R . P B 2 C0BA C -0.2422(16) 0.4312(3) 0.1792(12) 0.039(2) Uani 0.5 1 d . U P B 2 C01S C -0.2115(19) 0.4323(4) 0.3263(12) 0.060(3) Uani 0.5 1 d . U P B 2 H01Y H -0.205872 0.405855 0.360156 0.091 Uiso 0.5 1 calc GR . P B 2 HN H -0.310773 0.446222 0.339139 0.091 Uiso 0.5 1 calc GR . P B 2 HO H -0.097981 0.445665 0.375002 0.091 Uiso 0.5 1 calc GR . P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P01 0.0293(3) 0.0268(3) 0.0220(3) -0.0022(2) 0.0125(2) -0.0027(3) P02 0.0195(3) 0.0258(3) 0.0371(3) 0.0072(3) 0.0038(2) -0.0001(2) O003 0.0341(8) 0.0271(9) 0.0235(8) -0.0020(7) 0.0123(7) -0.0035(8) O004 0.0423(10) 0.0267(9) 0.0240(8) 0.0016(7) 0.0117(8) 0.0050(8) O005 0.0291(8) 0.0348(10) 0.0279(8) -0.0026(7) 0.0124(7) 0.0015(8) O006 0.0400(9) 0.0260(9) 0.0279(8) -0.0046(7) 0.0151(8) -0.0064(8) O007 0.0628(13) 0.0407(11) 0.0329(9) -0.0043(8) 0.0308(10) -0.0151(10) O008 0.0272(9) 0.0296(10) 0.0569(12) 0.0122(9) 0.0121(9) 0.0001(8) N009 0.0274(9) 0.0258(10) 0.0225(9) 0.0011(8) 0.0115(8) -0.0009(8) N00A 0.0226(9) 0.0370(12) 0.0273(10) 0.0098(9) 0.0026(8) -0.0041(9) C00B 0.0222(10) 0.0320(13) 0.0260(12) 0.0036(10) 0.0071(10) 0.0008(10) C00C 0.0303(12) 0.0453(16) 0.0289(12) -0.0099(11) 0.0100(11) -0.0090(12) C00D 0.0307(12) 0.0368(14) 0.0229(11) -0.0044(10) 0.0124(10) -0.0016(11) C00F 0.0243(11) 0.0295(13) 0.0378(13) -0.0007(10) 0.0065(10) -0.0005(10) C00G 0.0390(13) 0.0282(13) 0.0363(13) -0.0039(10) 0.0192(11) -0.0085(11) C00H 0.026(4) 0.023(4) 0.022(3) 0.000(2) 0.011(3) -0.005(3) C00E 0.019(4) 0.026(3) 0.022(4) 0.000(3) 0.010(3) -0.003(2) C01O 0.015(2) 0.032(3) 0.029(3) 0.000(3) 0.008(2) -0.002(2) C01B 0.036(4) 0.034(4) 0.040(5) -0.007(3) 0.018(4) -0.005(3) C01N 0.031(3) 0.047(4) 0.023(3) -0.010(3) 0.012(2) -0.005(3) C01I 0.034(3) 0.041(3) 0.026(3) -0.002(3) 0.013(2) -0.007(3) C00I 0.0291(11) 0.0234(11) 0.0278(11) 0.0014(9) 0.0121(10) 0.0006(10) C00J 0.0318(12) 0.0298(13) 0.0200(11) -0.0033(9) 0.0121(10) -0.0005(10) C00K 0.0235(11) 0.0261(12) 0.0342(12) 0.0025(10) 0.0037(10) -0.0005(10) C00L 0.0393(13) 0.0258(13) 0.0275(12) 0.0057(10) 0.0052(11) 0.0052(11) C00M 0.0427(14) 0.0413(15) 0.0310(12) -0.0092(11) 0.0168(12) -0.0136(13) C00N 0.0282(12) 0.0321(14) 0.0307(13) 0.0037(10) 0.0052(10) -0.0017(11) C00P 0.0428(14) 0.0308(13) 0.0248(12) -0.0017(10) 0.0093(11) -0.0055(12) C00Q 0.0355(14) 0.0395(16) 0.0423(15) 0.0019(12) 0.0047(12) 0.0147(13) C00R 0.0403(13) 0.0308(13) 0.0251(12) -0.0025(10) 0.0176(11) -0.0010(11) C00S 0.0336(13) 0.0334(14) 0.0462(15) 0.0028(12) 0.0190(12) 0.0072(11) C00T 0.0486(16) 0.0417(16) 0.0422(15) 0.0078(12) 0.0276(14) 0.0057(13) C00U 0.0436(14) 0.0330(13) 0.0255(12) -0.0044(10) 0.0151(11) -0.0025(12) C00V 0.0557(17) 0.0313(14) 0.0301(12) -0.0026(11) 0.0138(13) -0.0076(13) B00W 0.0264(12) 0.0232(13) 0.0266(12) -0.0029(10) 0.0114(11) -0.0003(11) C00X 0.0232(12) 0.0373(17) 0.074(2) -0.0098(15) 0.0009(13) -0.0040(12) C00Y 0.0400(14) 0.0489(17) 0.0258(12) 0.0008(11) 0.0052(11) 0.0009(13) C00Z 0.0299(12) 0.0325(14) 0.0449(15) -0.0017(11) 0.0133(12) 0.0069(11) C011 0.0322(13) 0.0268(13) 0.0474(16) 0.0027(11) -0.0060(12) -0.0015(11) C012 0.0491(17) 0.0287(14) 0.0438(16) 0.0016(12) -0.0020(14) 0.0065(13) C013 0.0427(15) 0.0391(16) 0.0435(15) 0.0035(12) 0.0190(13) -0.0050(13) C014 0.0331(14) 0.056(2) 0.0563(19) 0.0120(15) 0.0118(14) 0.0180(14) B015 0.0199(11) 0.0308(14) 0.0219(12) -0.0006(10) 0.0061(10) 0.0000(11) C016 0.071(2) 0.0327(16) 0.0501(18) 0.0034(13) 0.0147(16) 0.0202(16) C017 0.0417(15) 0.0567(19) 0.0351(15) -0.0017(13) 0.0020(13) -0.0071(15) C018 0.0234(11) 0.0456(16) 0.0407(15) -0.0010(12) 0.0049(11) 0.0045(12) C019 0.0507(15) 0.0372(14) 0.0306(12) 0.0044(11) 0.0197(12) 0.0027(14) C01A 0.0306(14) 0.0416(18) 0.098(3) -0.0015(18) 0.0149(17) 0.0099(14) C01C 0.073(2) 0.048(2) 0.0367(17) 0.0134(14) -0.0061(16) 0.0071(18) C01D 0.0505(17) 0.058(2) 0.0337(15) -0.0039(14) 0.0005(13) -0.0218(16) C01E 0.078(2) 0.0456(18) 0.0413(16) -0.0182(14) 0.0308(17) -0.0116(17) C01F 0.0304(13) 0.058(2) 0.0565(19) -0.0118(15) 0.0191(13) -0.0163(14) C01G 0.0423(14) 0.0333(14) 0.0344(14) 0.0083(11) 0.0108(12) 0.0111(12) C01H 0.0433(16) 0.0337(16) 0.085(3) 0.0112(17) 0.0051(18) -0.0065(14) C01J 0.064(2) 0.0451(19) 0.077(2) -0.0223(18) 0.038(2) -0.0019(17) C01K 0.064(2) 0.0356(15) 0.0345(15) 0.0105(12) 0.0090(14) 0.0075(15) C01M 0.027(4) 0.033(3) 0.053(5) -0.010(4) 0.026(4) 0.000(3) C00O 0.020(4) 0.017(4) 0.035(6) 0.000(3) 0.012(3) 0.002(3) C010 0.012(3) 0.027(3) 0.028(4) -0.004(2) 0.003(2) 0.003(3) C01L 0.041(5) 0.033(4) 0.046(5) -0.002(3) -0.005(3) 0.004(3) C01Q 0.025(4) 0.035(4) 0.065(6) 0.001(4) -0.004(4) 0.009(3) C01P 0.024(4) 0.041(4) 0.077(8) -0.004(9) 0.009(7) 0.006(3) C01R 0.050(6) 0.059(5) 0.075(7) -0.016(6) 0.042(5) 0.002(4) C1 0.066(4) 0.023(3) 0.044(3) 0.003(2) 0.029(3) 0.009(3) C1A 0.041(3) 0.052(4) 0.035(3) 0.020(2) 0.018(2) 0.012(3) C0AA 0.029(4) 0.052(5) 0.040(5) -0.008(4) 0.014(4) -0.002(4) C1AA 0.030(3) 0.088(6) 0.034(3) -0.013(5) 0.011(3) -0.007(5) C2AA 0.027(4) 0.085(6) 0.055(5) -0.038(5) 0.019(3) -0.007(4) C3AA 0.036(3) 0.065(5) 0.069(5) -0.043(4) 0.019(4) -0.003(4) C4AA 0.029(3) 0.042(4) 0.056(5) -0.017(3) 0.016(3) -0.008(3) C5AA 0.014(3) 0.030(3) 0.035(3) -0.006(3) 0.010(3) 0.000(2) C6AA 0.031(5) 0.031(4) 0.035(4) -0.003(3) 0.011(3) -0.010(3) C0 0.030(5) 0.037(4) 0.038(5) -0.005(3) 0.009(4) 0.006(4) C7AA 0.054(6) 0.039(4) 0.048(5) -0.010(4) -0.024(4) 0.017(5) C8AA 0.042(5) 0.038(5) 0.075(8) -0.015(7) -0.016(6) 0.014(4) C9AA 0.034(4) 0.040(4) 0.091(7) -0.015(6) 0.007(5) 0.009(3) C0BA 0.035(4) 0.028(3) 0.062(6) -0.012(4) 0.027(5) -0.004(3) C01S 0.073(8) 0.060(5) 0.074(7) -0.013(6) 0.058(6) 0.001(6) 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' B B 0.0090 0.0039 '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' P P 0.2955 0.4335 '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 O007 P01 N009 114.36(12) . . ? O007 P01 C00J 114.68(11) . . ? O007 P01 C00O 116.1(3) . . ? O007 P01 C6AA 107.9(5) . . ? N009 P01 C00J 102.57(11) . . ? N009 P01 C00O 106.2(3) . . ? N009 P01 C6AA 113.1(5) . . ? C00J P01 C00O 101.2(4) . . ? C6AA P01 C00J 103.8(5) . . ? O008 P02 N00A 115.10(11) . . ? O008 P02 C00E 116.0(2) . . ? O008 P02 C00K 112.42(12) . . ? O008 P02 C5AA 110.9(4) . . ? N00A P02 C00E 100.9(3) . . ? N00A P02 C00K 107.13(12) . . ? C00K P02 C00E 104.0(2) . . ? C5AA P02 N00A 104.9(4) . . ? C5AA P02 C00K 105.7(4) . . ? B00W O003 C00R 107.25(19) . . ? B015 O004 C00L 107.54(19) . . ? B015 O005 C00Z 107.2(2) . . ? B00W O006 C00U 107.1(2) . . ? C00I N009 P01 129.39(17) . . ? C00B N00A P02 121.39(17) . . ? N00A C00B C00N 108.2(2) . . ? N00A C00B C00S 108.6(2) . . ? N00A C00B B015 108.5(2) . . ? C00N C00B B015 110.5(2) . . ? C00S C00B C00N 111.5(2) . . ? C00S C00B B015 109.5(2) . . ? C00M C00C C00D 122.6(3) . . ? C00C C00D C00J 118.6(2) . . ? C00C C00D C00Y 119.5(2) . . ? C00J C00D C00Y 121.9(2) . . ? C00K C00F C00X 121.9(2) . . ? C018 C00F C00K 118.2(2) . . ? C018 C00F C00X 119.9(2) . . ? C00E C00H C01I 120.0 . . ? C00H C00E P02 115.8(3) . . ? C00H C00E C01O 120.0 . . ? C01O C00E P02 124.2(3) . . ? C00E C01O C1 123.3(5) . . ? C01B C01O C00E 120.0 . . ? C01B C01O C1 116.7(5) . . ? C01N C01B C01O 120.0 . . ? C01B C01N C01I 120.0 . . ? C01N C01I C00H 120.0 . . ? N009 C00I C00G 109.8(2) . . ? N009 C00I B00W 106.64(19) . . ? N009 C00I C01G 108.4(2) . . ? C00G C00I B00W 108.3(2) . . ? C00G C00I C01G 112.2(2) . . ? C01G C00I B00W 111.4(2) . . ? C00D C00J P01 121.21(19) . . ? C00D C00J C00P 118.2(2) . . ? C00P C00J P01 120.51(19) . . ? C00F C00K P02 120.3(2) . . ? C011 C00K P02 120.68(19) . . ? C011 C00K C00F 118.8(2) . . ? O004 C00L C00Z 102.3(2) . . ? O004 C00L C013 106.4(2) . . ? O004 C00L C01C 108.9(2) . . ? C013 C00L C00Z 112.3(2) . . ? C01C C00L C00Z 115.6(3) . . ? C01C C00L C013 110.5(3) . . ? C00C C00M C00V 118.7(3) . . ? C01D C00N C00B 109.9(2) . . ? C01F C00N C00B 111.2(2) . . ? C01F C00N C01D 107.8(3) . . ? C01H C00N C00B 111.2(2) . . ? C01H C00N C01D 108.2(3) . . ? C01H C00N C01F 108.5(3) . . ? C00V C00P C00J 121.7(3) . . ? C018 C00Q C012 119.5(3) . . ? O003 C00R C00T 106.5(2) . . ? O003 C00R C00U 102.23(19) . . ? O003 C00R C019 108.2(2) . . ? C00T C00R C00U 113.4(2) . . ? C019 C00R C00T 111.2(2) . . ? C019 C00R C00U 114.4(2) . . ? O006 C00U C00R 102.29(19) . . ? O006 C00U C017 106.6(2) . . ? O006 C00U C01E 108.9(2) . . ? C017 C00U C00R 113.6(2) . . ? C017 C00U C01E 110.1(3) . . ? C01E C00U C00R 114.6(2) . . ? C00P C00V C00M 120.1(3) . . ? O003 B00W O006 113.3(2) . . ? O003 B00W C00I 122.2(2) . . ? O006 B00W C00I 124.4(2) . . ? O005 C00Z C00L 102.19(19) . . ? O005 C00Z C01A 105.8(2) . . ? O005 C00Z C01J 109.4(3) . . ? C01A C00Z C00L 114.0(3) . . ? C01J C00Z C00L 114.6(3) . . ? C01J C00Z C01A 110.2(3) . . ? C012 C011 C00K 121.3(3) . . ? C011 C012 C00Q 119.7(3) . . ? O004 B015 O005 113.0(2) . . ? O004 B015 C00B 124.0(2) . . ? O005 B015 C00B 123.0(2) . . ? C00Q C018 C00F 122.4(3) . . ? C014 C01G C00I 109.6(2) . . ? C014 C01G C016 108.1(3) . . ? C016 C01G C00I 110.3(2) . . ? C01K C01G C00I 111.9(2) . . ? C01K C01G C014 108.4(3) . . ? C01K C01G C016 108.4(3) . . ? C00O C01M C01P 120.0 . . ? C00O C01M C01R 122.5(7) . . ? C01P C01M C01R 117.5(7) . . ? C01M C00O P01 122.8(6) . . ? C010 C00O P01 117.0(6) . . ? C010 C00O C01M 120.0 . . ? C00O C010 C01L 120.0 . . ? C01Q C01L C010 120.0 . . ? C01L C01Q C01P 120.0 . . ? C01Q C01P C01M 120.0 . . ? C1AA C0AA C1A 117.5(10) . . ? C5AA C0AA C1A 121.4(8) . . ? C5AA C0AA C1AA 120.9(11) . . ? C2AA C1AA C0AA 119.6(10) . . ? C1AA C2AA C3AA 122.2(9) . . ? C2AA C3AA C4AA 119.1(9) . . ? C3AA C4AA C5AA 121.8(9) . . ? C0AA C5AA P02 128.1(7) . . ? C0AA C5AA C4AA 116.4(10) . . ? C4AA C5AA P02 115.5(8) . . ? C0 C6AA P01 121.1(10) . . ? C0 C6AA C0BA 117.5(9) . . ? C0BA C6AA P01 120.7(11) . . ? C7AA C0 C6AA 124.5(11) . . ? C0 C7AA C8AA 116.4(10) . . ? C9AA C8AA C7AA 120.8(10) . . ? C0BA C9AA C8AA 123.3(12) . . ? C6AA C0BA C01S 121.3(10) . . ? C9AA C0BA C6AA 117.4(10) . . ? C9AA C0BA C01S 121.1(9) . . ? 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 P01 O007 1.4745(19) . ? P01 N009 1.644(2) . ? P01 C00J 1.816(3) . ? P01 C00O 1.883(6) . ? P01 C6AA 1.749(11) . ? P02 O008 1.4776(19) . ? P02 N00A 1.665(2) . ? P02 C00E 1.973(4) . ? P02 C00K 1.812(3) . ? P02 C5AA 1.650(11) . ? O003 C00R 1.466(3) . ? O003 B00W 1.366(3) . ? O004 C00L 1.453(3) . ? O004 B015 1.362(3) . ? O005 C00Z 1.455(3) . ? O005 B015 1.371(3) . ? O006 C00U 1.466(3) . ? O006 B00W 1.369(3) . ? N009 C00I 1.507(3) . ? N00A C00B 1.501(3) . ? C00B C00N 1.573(3) . ? C00B C00S 1.533(4) . ? C00B B015 1.589(4) . ? C00C C00D 1.394(4) . ? C00C C00M 1.378(4) . ? C00D C00J 1.406(3) . ? C00D C00Y 1.506(4) . ? C00F C00K 1.412(3) . ? C00F C00X 1.505(4) . ? C00F C018 1.387(4) . ? C00G C00I 1.537(4) . ? C00H C00E 1.3900 . ? C00H C01I 1.3900 . ? C00E C01O 1.3900 . ? C01O C01B 1.3900 . ? C01O C1 1.520(7) . ? C01B C01N 1.3900 . ? C01N C01I 1.3900 . ? C00I B00W 1.585(4) . ? C00I C01G 1.571(3) . ? C00J C00P 1.407(4) . ? C00K C011 1.402(4) . ? C00L C00Z 1.563(4) . ? C00L C013 1.525(4) . ? C00L C01C 1.511(4) . ? C00M C00V 1.386(4) . ? C00N C01D 1.531(4) . ? C00N C01F 1.530(4) . ? C00N C01H 1.523(4) . ? C00P C00V 1.377(4) . ? C00Q C012 1.385(4) . ? C00Q C018 1.374(4) . ? C00R C00T 1.517(4) . ? C00R C00U 1.558(4) . ? C00R C019 1.516(4) . ? C00U C017 1.517(4) . ? C00U C01E 1.522(4) . ? C00Z C01A 1.520(4) . ? C00Z C01J 1.512(4) . ? C011 C012 1.376(4) . ? C014 C01G 1.534(4) . ? C016 C01G 1.539(4) . ? C01G C01K 1.530(4) . ? C01M C00O 1.3900 . ? C01M C01P 1.3900 . ? C01M C01R 1.492(12) . ? C00O C010 1.3900 . ? C010 C01L 1.3900 . ? C01L C01Q 1.3900 . ? C01Q C01P 1.3900 . ? C1A C0AA 1.537(15) . ? C0AA C1AA 1.403(12) . ? C0AA C5AA 1.397(13) . ? C1AA C2AA 1.345(16) . ? C2AA C3AA 1.365(16) . ? C3AA C4AA 1.373(10) . ? C4AA C5AA 1.419(10) . ? C6AA C0 1.405(13) . ? C6AA C0BA 1.445(13) . ? C0 C7AA 1.360(12) . ? C7AA C8AA 1.399(19) . ? C8AA C9AA 1.388(17) . ? C9AA C0BA 1.347(13) . ? C0BA C01S 1.483(13) . ?