#------------------------------------------------------------------------------ #$Date: 2023-01-31 04:05:35 +0200 (Tue, 31 Jan 2023) $ #$Revision: 280685 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159126.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_7159126 loop_ _publ_author_name 'Miki, Kohei' 'Takizawa, Naoki' 'Tsutsumi, Ryosuke' 'Xu, Wei' 'Kumagai, Naoya' _publ_section_title ; Azo-Tagged C4N4 Fluorophores: Unusual Overcrowded Structures and Their Applications to Fluorescent Imaging ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D3OB00049D _journal_year 2023 _chemical_absolute_configuration ad _chemical_formula_moiety '2(C48 H32 N8)' _chemical_formula_sum 'C96 H64 N16' _chemical_formula_weight 1441.63 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2022-02-22 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2023-01-07 deposited with the CCDC. 2023-01-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.7717(3) _cell_length_b 10.3216(2) _cell_length_c 30.7588(5) _cell_measurement_reflns_used 17556 _cell_measurement_temperature 93.15 _cell_measurement_theta_max 76.2770 _cell_measurement_theta_min 2.8700 _cell_volume 7229.6(2) _computing_cell_refinement 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 93.15 _diffrn_detector 'Rigaku HyPix-6000 area detector' _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.967 _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 -123.00 -36.00 0.50 0.91 -- -48.46 -28.00 -31.00 174 2 \w -173.00 -72.00 0.50 3.68 -- -100.00-140.00 104.00 202 3 \w -173.00 -88.00 0.50 3.68 -- -100.00 -95.00 168.00 170 4 \w -41.00 25.00 0.50 0.91 -- -48.46 38.00 90.00 132 5 \w -41.00 25.00 0.50 0.91 -- -48.46 38.00 -90.00 132 6 \w 73.00 120.00 0.50 0.91 -- 48.46 130.00 -9.00 94 7 \w -24.00 41.00 0.50 0.91 -- 48.46 -38.00 -60.00 130 8 \w -73.00 -27.00 0.50 3.68 -- -100.00 61.00 90.00 92 9 \w -112.00 -27.00 0.50 3.68 -- -100.00 125.00-120.00 170 10 \w -63.00 -28.00 0.50 3.68 -- -100.00 61.00 120.00 70 11 \w -67.00 -30.00 0.50 3.68 -- -100.00 61.00 0.00 74 12 \w -173.00 -86.00 0.50 3.68 -- -100.00 -28.00 -31.00 174 13 \w 78.00 104.00 0.50 3.68 -- 107.23 125.00-150.00 52 14 \w 35.00 73.00 0.50 3.68 -- 107.23 -61.00 150.00 76 15 \w 96.00 173.00 0.50 3.68 -- 107.23 15.00-150.00 154 16 \w 35.00 72.00 0.50 3.68 -- 107.23 -61.00 -30.00 74 17 \w 47.00 72.00 0.50 3.68 -- 107.23 -61.00-150.00 50 18 \w 35.00 60.00 0.50 3.68 -- 107.23 -61.00-120.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-Custom' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1037910000 _diffrn_orient_matrix_UB_12 -0.0163727000 _diffrn_orient_matrix_UB_13 -0.0338004000 _diffrn_orient_matrix_UB_21 -0.1071767000 _diffrn_orient_matrix_UB_22 -0.0188669000 _diffrn_orient_matrix_UB_23 -0.0320067000 _diffrn_orient_matrix_UB_31 -0.0051445000 _diffrn_orient_matrix_UB_32 0.0628747000 _diffrn_orient_matrix_UB_33 -0.0184523000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_unetI/netI 0.0441 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 51610 _diffrn_reflns_point_group_measured_fraction_full 0.963 _diffrn_reflns_point_group_measured_fraction_max 0.902 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.330 _diffrn_reflns_theta_min 2.873 _diffrn_source 'rotating anode X-ray generator' _diffrn_source_type micromax007 _exptl_absorpt_coefficient_mu 0.633 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.72367 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.324 _exptl_crystal_description plate _exptl_crystal_F_000 3008 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.383 _refine_diff_density_min -0.239 _refine_diff_density_rms 0.046 _refine_ls_abs_structure_details ; Flack x determined using 4510 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.2(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1010 _refine_ls_number_reflns 13834 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0579 _refine_ls_R_factor_gt 0.0453 _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^)+(0.0666P)^2^+1.6283P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1125 _refine_ls_wR_factor_ref 0.1213 _reflns_Friedel_coverage 0.831 _reflns_Friedel_fraction_full 0.924 _reflns_Friedel_fraction_max 0.835 _reflns_number_gt 11491 _reflns_number_total 13834 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ob00049d2.cif _cod_data_source_block exp_719 _cod_database_code 7159126 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H N' _chemical_oxdiff_usercomment 220218_MK_nap _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 0.987 _shelx_estimated_absorpt_t_min 0.884 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups 2.a Rotating group: N00M(H00C,H00D) 2.b Aromatic/amide H refined with riding coordinates: C00I(H00I), C00P(H00P), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C010(H010), C011(H011), C016(H016), C018(H018), C01B(H01B), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01M(H01M), C01N(H01N), C01R(H01R), C01U(H01U), C020(H020), C021(H021), C022(H022), C023(H023), C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034) 2.c X=CH2 refined with riding coordinates: N001(H00A,H00B), N00B(H00E,H00F), N00F(H00G,H00H) ; _shelx_res_file ; TITL exp_719_a.res in Pna2(1) exp_719.res created by SHELXL-2018/3 at 16:24:03 on 22-Feb-2022 REM Old TITL exp_719 in P222 REM SHELXT solution in Pna2(1): R1 0.107, Rweak 0.008, Alpha 0.007 REM 0.388 for 640 systematic absences, Orientation a'=b, b'=a, c'=-c REM Flack x = -0.376 ( 0.274 ) from 4693 Parsons' quotients REM Formula found by SHELXT: C97 N15 CELL 1.54184 22.7717 10.3216 30.7588 90 90 90 ZERR 4 0.0003 0.0002 0.0005 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H N UNIT 384 256 64 L.S. 20 PLAN 5 SIZE 0.02 0.1 0.2 TEMP -180 CONF BOND list 4 fmap 2 53 MORE -1 ACTA BOND $H OMIT 12 11 2 OMIT 18 6 20 OMIT 20 5 15 OMIT 18 8 11 REM REM REM WGHT 0.066600 1.628300 FVAR 0.24523 N001 3 0.007161 0.891545 0.455311 11.00000 0.01686 0.02954 = 0.03284 0.00453 -0.00203 0.00125 AFIX 93 H00A 2 -0.003851 0.932670 0.431613 11.00000 -1.20000 H00B 2 -0.018867 0.872291 0.475447 11.00000 -1.20000 AFIX 0 N002 3 0.101670 0.889686 0.429125 11.00000 0.01566 0.02486 = 0.02623 0.00209 -0.00019 -0.00176 N003 3 0.253477 0.790972 0.520081 11.00000 0.01835 0.02040 = 0.03339 -0.00063 -0.00056 0.00038 N004 3 0.077088 0.785939 0.496256 11.00000 0.01715 0.02244 = 0.02597 0.00309 0.00016 -0.00152 N005 3 0.495328 1.192646 0.489630 11.00000 0.01978 0.02172 = 0.02258 -0.00378 -0.00105 -0.00143 N006 3 0.663992 1.330115 0.499392 11.00000 0.01821 0.02718 = 0.02526 -0.00047 0.00048 -0.00183 N007 3 0.630096 1.430872 0.564565 11.00000 0.02027 0.02665 = 0.03374 -0.00417 -0.00172 -0.00148 N008 3 0.501380 1.299988 0.508537 11.00000 0.01462 0.02847 = 0.02701 0.00008 0.00164 -0.00316 N009 3 0.415590 0.780581 0.503973 11.00000 0.01619 0.02666 = 0.02386 -0.00014 -0.00187 -0.00069 N00A 3 0.333120 1.165936 0.499065 11.00000 0.01562 0.02644 = 0.03246 -0.00346 0.00014 -0.00339 N00B 3 0.727399 1.384446 0.554605 11.00000 0.01895 0.03574 = 0.03212 -0.00965 -0.00340 -0.00074 AFIX 93 H00E 2 0.734460 1.418614 0.580291 11.00000 -1.20000 H00F 2 0.756464 1.352694 0.539049 11.00000 -1.20000 AFIX 0 N00C 3 0.239018 0.792336 0.480358 11.00000 0.01649 0.02594 = 0.01747 -0.00072 -0.00273 0.00009 N00D 3 0.391250 0.882358 0.571946 11.00000 0.01600 0.02309 = 0.02392 -0.00036 0.00026 0.00230 N00E 3 0.366606 1.063559 0.433742 11.00000 0.01706 0.02961 = 0.02589 -0.00583 0.00048 -0.00129 N00F 3 0.269333 1.112731 0.443434 11.00000 0.01526 0.03833 = 0.03439 -0.00973 0.00004 -0.00192 AFIX 93 H00G 2 0.240205 1.144645 0.458887 11.00000 -1.20000 H00H 2 0.262475 1.079643 0.417560 11.00000 -1.20000 AFIX 0 C00G 1 0.064166 0.857885 0.460793 11.00000 0.01694 0.02397 = 0.02231 -0.00072 -0.00125 0.00109 C00H 1 0.561142 1.337314 0.514926 11.00000 0.01594 0.02061 = 0.02555 -0.00047 -0.00111 -0.00129 C00I 1 0.112702 0.680608 0.577854 11.00000 0.01733 0.02910 = 0.02734 0.00245 -0.00249 -0.00134 AFIX 43 H00I 2 0.091816 0.758870 0.582868 11.00000 -1.20000 AFIX 0 C00J 1 0.133096 0.756581 0.502747 11.00000 0.01705 0.02495 = 0.01925 0.00014 0.00092 -0.00136 C00K 1 0.112892 0.581913 0.610229 11.00000 0.01788 0.02679 = 0.03188 0.00521 -0.00600 -0.00518 C00L 1 0.177619 0.797369 0.473614 11.00000 0.01475 0.02011 = 0.02932 -0.00048 -0.00330 -0.00025 N00M 3 0.485599 0.884369 0.544833 11.00000 0.01785 0.02439 = 0.02667 -0.00395 0.00277 0.00113 AFIX 7 H00C 2 0.508038 0.827084 0.531629 11.00000 -1.20000 H00D 2 0.491034 0.961160 0.533006 11.00000 -1.20000 AFIX 0 C00N 1 0.158077 0.856385 0.434405 11.00000 0.01647 0.02082 = 0.02183 -0.00050 -0.00309 -0.00237 C00O 1 0.608393 1.307435 0.487272 11.00000 0.01804 0.02087 = 0.03426 -0.00037 0.00070 -0.00077 C00P 1 0.441646 1.191372 0.583805 11.00000 0.02028 0.02368 = 0.02929 0.00110 0.00099 0.00323 AFIX 43 H00P 2 0.471351 1.136480 0.572360 11.00000 -1.20000 AFIX 0 C00Q 1 0.324385 1.114527 0.459375 11.00000 0.01744 0.02556 = 0.02730 -0.00455 0.00005 -0.00135 C00R 1 0.314054 0.449256 0.438175 11.00000 0.02381 0.02959 = 0.03444 -0.00120 -0.00356 -0.00087 AFIX 43 H00R 2 0.290830 0.374340 0.443306 11.00000 -1.20000 AFIX 0 C00S 1 0.449595 0.992830 0.374434 11.00000 0.02069 0.03607 = 0.02939 -0.00032 -0.00131 0.00230 AFIX 43 H00S 2 0.413857 1.027600 0.363583 11.00000 -1.20000 AFIX 0 C00T 1 0.422106 1.082320 0.446168 11.00000 0.01997 0.01959 = 0.02615 0.00069 0.00238 -0.00242 C00U 1 0.196596 0.881817 0.396665 11.00000 0.01671 0.02177 = 0.02372 -0.00202 -0.00314 -0.00284 C00V 1 0.316151 0.544538 0.468750 11.00000 0.02011 0.02392 = 0.03112 -0.00136 -0.00110 0.00087 AFIX 43 H00V 2 0.295216 0.534286 0.495243 11.00000 -1.20000 AFIX 0 C00W 1 0.307942 0.981661 0.630394 11.00000 0.02277 0.02834 = 0.02361 0.00433 0.00107 0.00032 AFIX 43 H00W 2 0.339661 1.037557 0.623275 11.00000 -1.20000 AFIX 0 C00X 1 0.485128 0.917612 0.346720 11.00000 0.02683 0.03446 = 0.02951 -0.00273 0.00136 0.00489 C00Y 1 0.142326 0.663587 0.539643 11.00000 0.01532 0.02349 = 0.02665 0.00440 -0.00403 -0.00321 C00Z 1 0.296525 0.875246 0.604656 11.00000 0.01672 0.02670 = 0.02016 0.00384 -0.00001 0.00410 C010 1 0.476337 1.521629 0.566251 11.00000 0.02291 0.02426 = 0.02614 -0.00059 0.00067 -0.00224 AFIX 43 H010 2 0.464492 1.504642 0.537191 11.00000 -1.20000 AFIX 0 C011 1 0.440863 1.592241 0.593142 11.00000 0.02226 0.02479 = 0.02473 -0.00041 -0.00096 0.00117 AFIX 43 H011 2 0.404568 1.624274 0.582355 11.00000 -1.20000 AFIX 0 C012 1 0.465442 1.017293 0.417022 11.00000 0.01756 0.02604 = 0.02479 -0.00454 0.00071 0.00083 C013 1 0.220090 1.014810 0.332964 11.00000 0.02287 0.02744 = 0.02522 -0.00243 -0.00223 -0.00464 C014 1 0.227006 0.922649 0.678960 11.00000 0.01763 0.04009 = 0.02324 0.00544 -0.00266 0.00396 C015 1 0.349388 0.659434 0.461456 11.00000 0.01700 0.02613 = 0.02615 0.00024 -0.00209 0.00403 C016 1 0.520179 0.969863 0.432494 11.00000 0.02219 0.02556 = 0.02240 -0.00016 -0.00060 0.00015 AFIX 43 H016 2 0.532402 0.988849 0.461329 11.00000 -1.20000 AFIX 0 C017 1 0.530822 1.473725 0.581731 11.00000 0.02104 0.02304 = 0.02994 0.00024 0.00057 -0.00208 C018 1 0.352110 1.312990 0.573651 11.00000 0.01764 0.03073 = 0.02661 0.00053 0.00143 -0.00015 AFIX 43 H018 2 0.320677 1.340289 0.555528 11.00000 -1.20000 AFIX 0 C019 1 0.334779 0.850198 0.565890 11.00000 0.01750 0.01923 = 0.02880 0.00168 -0.00029 0.00233 C01A 1 0.574523 1.411013 0.552539 11.00000 0.01752 0.02683 = 0.02665 -0.00057 -0.00207 0.00004 C01B 1 0.346829 0.359308 0.366915 11.00000 0.04475 0.03298 = 0.03580 -0.00814 -0.00939 0.00553 AFIX 43 H01B 2 0.324491 0.282778 0.371489 11.00000 -1.20000 AFIX 0 C01C 1 0.314858 0.794085 0.526957 11.00000 0.01806 0.02247 = 0.02062 0.00104 0.00348 0.00134 C01D 1 0.388645 1.187514 0.511538 11.00000 0.01986 0.02229 = 0.02282 0.00204 0.00126 -0.00071 C01E 1 0.602042 1.258953 0.441678 11.00000 0.02127 0.03284 = 0.02330 -0.00073 0.00506 -0.00645 C01F 1 0.242944 0.795835 0.385093 11.00000 0.02107 0.03371 = 0.02205 -0.00079 -0.00296 -0.00002 AFIX 43 H01F 2 0.250861 0.722451 0.402789 11.00000 -1.20000 AFIX 0 C01G 1 0.080360 0.594905 0.649107 11.00000 0.02946 0.04019 = 0.02947 0.00841 -0.00127 -0.00697 AFIX 43 H01G 2 0.058339 0.671526 0.654310 11.00000 -1.20000 AFIX 0 C01H 1 0.184917 0.986378 0.370109 11.00000 0.01938 0.02506 = 0.02344 -0.00069 0.00004 -0.00245 AFIX 43 H01H 2 0.152544 1.040954 0.376752 11.00000 -1.20000 AFIX 0 C01I 1 0.292692 1.066069 0.261532 11.00000 0.03186 0.04601 = 0.02184 -0.00013 0.00300 -0.01074 AFIX 43 H01I 2 0.316834 1.083846 0.237060 11.00000 -1.20000 AFIX 0 C01J 1 0.346101 0.460241 0.398696 11.00000 0.02518 0.02674 = 0.03119 -0.00518 -0.00827 0.00458 C01K 1 0.211537 1.126025 0.307200 11.00000 0.03630 0.02590 = 0.03148 0.00087 0.00285 -0.00223 AFIX 43 H01K 2 0.180324 1.183633 0.313999 11.00000 -1.20000 AFIX 0 C01L 1 0.394911 1.234192 0.556379 11.00000 0.01539 0.02184 = 0.02948 -0.00051 0.00182 -0.00318 C01M 1 0.246939 1.152558 0.272893 11.00000 0.04164 0.03552 = 0.02879 -0.00153 0.00534 -0.00759 AFIX 43 H01M 2 0.241029 1.229355 0.256441 11.00000 -1.20000 AFIX 0 C01N 1 0.551069 1.261048 0.372348 11.00000 0.03184 0.03919 = 0.02792 0.00586 -0.00263 -0.00532 AFIX 43 H01N 2 0.519612 1.290726 0.354674 11.00000 -1.20000 AFIX 0 C01O 1 0.359015 0.751085 0.497562 11.00000 0.01645 0.02322 = 0.02752 0.00307 -0.00232 0.00144 C01P 1 0.640928 1.137516 0.380474 11.00000 0.03362 0.03226 = 0.03991 0.00326 0.01575 -0.00119 C01Q 1 0.266622 0.928140 0.322349 11.00000 0.01961 0.03495 = 0.02401 -0.00250 0.00016 -0.00443 C01R 1 0.217620 0.812635 0.652704 11.00000 0.02166 0.03789 = 0.02910 0.00447 -0.00046 -0.00320 AFIX 43 H01R 2 0.187801 0.752720 0.660599 11.00000 -1.20000 AFIX 0 C01S 1 0.353267 1.354535 0.617195 11.00000 0.01905 0.03265 = 0.02016 -0.00281 -0.00109 -0.00253 C01T 1 0.273035 1.008385 0.667166 11.00000 0.02594 0.02923 = 0.02435 0.00365 0.00251 0.00586 C01U 1 0.250271 0.789788 0.616172 11.00000 0.02114 0.02788 = 0.02884 0.00172 -0.00164 -0.00170 AFIX 43 H01U 2 0.241964 0.716592 0.598486 11.00000 -1.20000 AFIX 0 C01V 1 0.456982 1.618793 0.636768 11.00000 0.02749 0.03219 = 0.02941 -0.00173 0.00142 0.00666 C01W 1 0.538395 0.864812 0.363453 11.00000 0.02928 0.03186 = 0.02223 -0.00012 0.00126 0.00425 C01X 1 0.672218 1.380754 0.539134 11.00000 0.01939 0.02296 = 0.03185 -0.00124 0.00149 -0.00482 C01Y 1 0.428926 0.849349 0.540039 11.00000 0.01715 0.01945 = 0.02835 -0.00071 -0.00067 0.00086 C01Z 1 0.593168 1.177752 0.355041 11.00000 0.03580 0.03730 = 0.03516 0.00826 -0.00305 -0.00883 C020 1 0.276008 0.817588 0.348988 11.00000 0.02073 0.03955 = 0.02508 -0.00425 -0.00263 0.00495 AFIX 43 H020 2 0.305980 0.757656 0.341432 11.00000 -1.20000 AFIX 0 C021 1 0.422365 1.699096 0.664097 11.00000 0.03712 0.05047 = 0.03176 -0.01115 -0.00378 0.01334 AFIX 43 H021 2 0.387653 1.737961 0.652988 11.00000 -1.20000 AFIX 0 C022 1 0.312494 1.474485 0.677515 11.00000 0.03567 0.05106 = 0.03384 -0.00679 0.00768 0.01263 AFIX 43 H022 2 0.282903 1.529854 0.688862 11.00000 -1.20000 AFIX 0 C023 1 0.302140 0.957178 0.285713 11.00000 0.02400 0.04571 = 0.02864 -0.00431 0.00110 -0.00417 AFIX 43 H023 2 0.333017 0.899848 0.277885 11.00000 -1.20000 AFIX 0 C024 1 0.400408 1.312942 0.644636 11.00000 0.02516 0.03120 = 0.02353 0.00275 0.00359 0.00443 C025 1 0.309861 1.436102 0.635316 11.00000 0.02787 0.03578 = 0.03198 0.00043 0.00368 0.00776 AFIX 43 H025 2 0.278202 1.464671 0.617635 11.00000 -1.20000 AFIX 0 C026 1 0.080467 0.496809 0.679503 11.00000 0.03374 0.05185 = 0.03014 0.00860 -0.00509 -0.00905 AFIX 43 H026 2 0.058196 0.505357 0.705461 11.00000 -1.20000 AFIX 0 C027 1 0.555155 0.897290 0.406111 11.00000 0.02189 0.02420 = 0.03138 0.00184 -0.00097 0.00320 AFIX 43 H027 2 0.591925 0.867739 0.416812 11.00000 -1.20000 AFIX 0 C028 1 0.174950 0.549266 0.532264 11.00000 0.01921 0.03032 = 0.02826 -0.00017 -0.00061 -0.00082 AFIX 43 H028 2 0.195766 0.538542 0.505741 11.00000 -1.20000 AFIX 0 C029 1 0.145493 0.466873 0.603019 11.00000 0.02360 0.03327 = 0.03304 0.00694 -0.00579 -0.00644 C02A 1 0.644571 1.180275 0.424853 11.00000 0.02621 0.03081 = 0.03377 -0.00354 0.00389 -0.00623 AFIX 43 H02A 2 0.676615 1.153772 0.442518 11.00000 -1.20000 AFIX 0 C02B 1 0.436254 1.156004 0.483283 11.00000 0.01498 0.02535 = 0.02509 0.00008 0.00038 0.00074 C02C 1 0.113559 0.384199 0.672028 11.00000 0.04579 0.04788 = 0.04045 0.02122 -0.00815 -0.01256 AFIX 43 H02C 2 0.113487 0.317293 0.693238 11.00000 -1.20000 AFIX 0 C02D 1 0.590236 1.131905 0.310746 11.00000 0.04260 0.04757 = 0.03277 0.00570 0.00737 0.00166 AFIX 43 H02D 2 0.558342 1.156507 0.292629 11.00000 -1.20000 AFIX 0 C02E 1 0.554916 1.299803 0.414351 11.00000 0.02427 0.03383 = 0.03083 0.00260 0.00156 -0.00800 AFIX 43 H02E 2 0.525554 1.355459 0.425867 11.00000 -1.20000 AFIX 0 C02F 1 0.443939 1.228555 0.626140 11.00000 0.02411 0.02942 = 0.02834 0.00221 -0.00127 0.00388 AFIX 43 H02F 2 0.475083 1.198020 0.643953 11.00000 -1.20000 AFIX 0 C02G 1 0.553419 0.754422 0.295062 11.00000 0.05576 0.07145 = 0.02204 -0.01023 -0.00158 0.03343 AFIX 43 H02G 2 0.575452 0.696208 0.277563 11.00000 -1.20000 AFIX 0 C02H 1 0.379221 0.574620 0.390943 11.00000 0.01967 0.03384 = 0.02678 -0.00240 -0.00456 0.00691 C02I 1 0.379735 0.673032 0.422919 11.00000 0.01828 0.02723 = 0.03031 -0.00063 -0.00288 0.00208 AFIX 43 H02I 2 0.401434 0.750120 0.417751 11.00000 -1.20000 AFIX 0 C02J 1 0.546195 1.493328 0.624405 11.00000 0.02112 0.03091 = 0.03065 -0.00463 -0.00284 0.00467 AFIX 43 H02J 2 0.582077 1.458437 0.634949 11.00000 -1.20000 AFIX 0 C02K 1 0.524919 1.587319 0.696878 11.00000 0.03597 0.06844 = 0.03576 -0.01372 -0.00751 0.01748 AFIX 43 H02K 2 0.559647 1.549569 0.708387 11.00000 -1.20000 AFIX 0 C02L 1 0.413209 0.584080 0.352053 11.00000 0.02968 0.03773 = 0.02876 -0.00067 -0.00194 0.00709 AFIX 43 H02L 2 0.435588 0.659975 0.346503 11.00000 -1.20000 AFIX 0 C02M 1 0.509622 1.564560 0.653048 11.00000 0.02589 0.04037 = 0.02237 -0.00402 -0.00431 0.00413 C02N 1 0.632992 1.053882 0.295118 11.00000 0.04970 0.04498 = 0.04448 0.00497 -0.00357 0.00334 AFIX 43 H02N 2 0.630664 1.024539 0.265894 11.00000 -1.20000 AFIX 0 C02O 1 0.192684 0.950875 0.716229 11.00000 0.02507 0.05544 = 0.02524 0.00186 0.00375 0.00015 AFIX 43 H02O 2 0.162633 0.892517 0.724917 11.00000 -1.20000 AFIX 0 C02P 1 0.176718 0.453285 0.563344 11.00000 0.02648 0.02215 = 0.04097 0.00270 -0.00437 -0.00087 AFIX 43 H02P 2 0.199086 0.377139 0.558168 11.00000 -1.20000 AFIX 0 C02Q 1 0.469502 0.891612 0.302831 11.00000 0.03523 0.05066 = 0.02673 -0.00331 -0.00575 0.01247 AFIX 43 H02Q 2 0.435548 0.931033 0.290704 11.00000 -1.20000 AFIX 0 C02R 1 0.282210 1.121349 0.692914 11.00000 0.04511 0.03714 = 0.03006 -0.00129 0.00995 -0.00001 AFIX 43 H02R 2 0.312896 1.179757 0.685590 11.00000 -1.20000 AFIX 0 C02S 1 0.502551 0.811255 0.278199 11.00000 0.05165 0.07013 = 0.02172 -0.01076 -0.00051 0.02322 AFIX 43 H02S 2 0.491086 0.793222 0.249126 11.00000 -1.20000 AFIX 0 C02T 1 0.413695 0.484204 0.322705 11.00000 0.04442 0.04609 = 0.02846 -0.00925 0.00145 0.01647 AFIX 43 H02T 2 0.437320 0.490833 0.297347 11.00000 -1.20000 AFIX 0 C02U 1 0.684221 1.054829 0.363243 11.00000 0.03442 0.04293 = 0.03889 -0.00160 0.00276 0.00651 AFIX 43 H02U 2 0.715908 1.026523 0.380945 11.00000 -1.20000 AFIX 0 C02V 1 0.571886 0.781373 0.336314 11.00000 0.03938 0.05254 = 0.02636 0.00003 -0.00003 0.02390 AFIX 43 H02V 2 0.607262 0.744207 0.346919 11.00000 -1.20000 AFIX 0 C02W 1 0.202291 1.060619 0.739703 11.00000 0.03565 0.05688 = 0.03382 0.00094 0.01099 0.00692 AFIX 43 H02W 2 0.178216 1.078872 0.764172 11.00000 -1.20000 AFIX 0 C02X 1 0.358812 1.432858 0.704686 11.00000 0.05251 0.06067 = 0.01642 -0.00761 0.00627 0.01549 AFIX 43 H02X 2 0.359932 1.458502 0.734337 11.00000 -1.20000 AFIX 0 C02Y 1 0.145580 0.368745 0.635286 11.00000 0.03283 0.03278 = 0.04846 0.01168 -0.00955 -0.00333 AFIX 43 H02Y 2 0.168079 0.292232 0.631134 11.00000 -1.20000 AFIX 0 C02Z 1 0.402024 1.355409 0.688029 11.00000 0.04431 0.04626 = 0.02512 -0.00044 -0.00370 0.01118 AFIX 43 H02Z 2 0.433758 1.329810 0.706144 11.00000 -1.20000 AFIX 0 C030 1 0.380046 0.372771 0.329425 11.00000 0.05484 0.03909 = 0.03354 -0.01474 -0.01181 0.01692 AFIX 43 H030 2 0.379937 0.305920 0.308196 11.00000 -1.20000 AFIX 0 C031 1 0.246960 1.146684 0.728369 11.00000 0.05302 0.04246 = 0.03489 -0.01045 0.00956 0.00519 AFIX 43 H031 2 0.253111 1.222861 0.745094 11.00000 -1.20000 AFIX 0 C032 1 0.438482 1.720918 0.706115 11.00000 0.04665 0.08572 = 0.04395 -0.02471 -0.00545 0.03102 AFIX 43 H032 2 0.414964 1.774886 0.724081 11.00000 -1.20000 AFIX 0 C033 1 0.490175 1.663541 0.723206 11.00000 0.05137 0.09009 = 0.03307 -0.01745 -0.01506 0.02966 AFIX 43 H033 2 0.500813 1.677597 0.752695 11.00000 -1.20000 AFIX 0 C034 1 0.680411 1.015284 0.320700 11.00000 0.04698 0.04717 = 0.03794 0.00099 0.01083 0.01223 AFIX 43 H034 2 0.710137 0.961540 0.308685 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_719_a.res in Pna2(1) REM wR2 = 0.1213, GooF = S = 1.032, Restrained GooF = 1.032 for all data REM R1 = 0.0453 for 11491 Fo > 4sig(Fo) and 0.0579 for all 13834 data REM 1010 parameters refined using 1 restraints END WGHT 0.0667 1.6372 REM Highest difference peak 0.383, deepest hole -0.239, 1-sigma level 0.046 Q1 1 0.5250 1.2249 0.3376 11.00000 0.05 0.38 Q2 1 0.5311 1.1627 0.2998 11.00000 0.05 0.37 Q3 1 0.4650 1.3354 0.7003 11.00000 0.05 0.32 Q4 1 0.4976 0.8994 0.5795 11.00000 0.05 0.31 Q5 1 0.0017 0.8969 0.4202 11.00000 0.05 0.30 ; _shelx_res_checksum 68663 _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 1.255 _oxdiff_exptl_absorpt_empirical_full_min 0.823 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N001 N 0.00716(13) 0.8915(4) 0.45531(14) 0.0264(8) Uani 1 1 d . . . . . H00A H -0.003851 0.932670 0.431613 0.032 Uiso 1 1 calc R U . . . H00B H -0.018867 0.872291 0.475447 0.032 Uiso 1 1 calc R U . . . N002 N 0.10167(13) 0.8897(3) 0.42912(14) 0.0223(7) Uani 1 1 d . . . . . N003 N 0.25348(13) 0.7910(3) 0.52008(14) 0.0240(8) Uani 1 1 d . . . . . N004 N 0.07709(12) 0.7859(3) 0.49626(13) 0.0219(7) Uani 1 1 d . . . . . N005 N 0.49533(13) 1.1926(3) 0.48963(13) 0.0214(7) Uani 1 1 d . . . . . N006 N 0.66399(13) 1.3301(4) 0.49939(13) 0.0236(8) Uani 1 1 d . . . . . N007 N 0.63010(13) 1.4309(4) 0.56457(15) 0.0269(8) Uani 1 1 d . . . . . N008 N 0.50138(12) 1.3000(3) 0.50854(13) 0.0234(8) Uani 1 1 d . . . . . N009 N 0.41559(12) 0.7806(4) 0.50397(13) 0.0222(7) Uani 1 1 d . . . . . N00A N 0.33312(13) 1.1659(4) 0.49906(14) 0.0248(8) Uani 1 1 d . . . . . N00B N 0.72740(14) 1.3844(4) 0.55461(15) 0.0289(9) Uani 1 1 d . . . . . H00E H 0.734460 1.418614 0.580291 0.035 Uiso 1 1 calc R U . . . H00F H 0.756464 1.352694 0.539049 0.035 Uiso 1 1 calc R U . . . N00C N 0.23902(13) 0.7923(3) 0.48036(12) 0.0200(7) Uani 1 1 d . . . . . N00D N 0.39125(13) 0.8824(3) 0.57195(13) 0.0210(7) Uani 1 1 d . . . . . N00E N 0.36661(13) 1.0636(4) 0.43374(14) 0.0242(8) Uani 1 1 d . . . . . N00F N 0.26933(13) 1.1127(4) 0.44343(15) 0.0293(9) Uani 1 1 d . . . . . H00G H 0.240205 1.144645 0.458887 0.035 Uiso 1 1 calc R U . . . H00H H 0.262475 1.079643 0.417560 0.035 Uiso 1 1 calc R U . . . C00G C 0.06417(15) 0.8579(4) 0.46079(15) 0.0211(8) Uani 1 1 d . . . . . C00H C 0.56114(15) 1.3373(4) 0.51493(15) 0.0207(8) Uani 1 1 d . . . . . C00I C 0.11270(15) 0.6806(4) 0.57785(16) 0.0246(9) Uani 1 1 d . . . . . H00I H 0.091816 0.758870 0.582868 0.030 Uiso 1 1 calc R U . . . C00J C 0.13310(15) 0.7566(4) 0.50275(15) 0.0204(8) Uani 1 1 d . . . . . C00K C 0.11289(16) 0.5819(4) 0.61023(17) 0.0255(9) Uani 1 1 d . . . . . C00L C 0.17762(15) 0.7974(4) 0.47361(16) 0.0214(9) Uani 1 1 d . . . . . N00M N 0.48560(13) 0.8844(3) 0.54483(13) 0.0230(7) Uani 1 1 d . . . . . H00C H 0.508038 0.827084 0.531629 0.028 Uiso 1 1 d R U . . . H00D H 0.491034 0.961160 0.533006 0.028 Uiso 1 1 d R U . . . C00N C 0.15808(15) 0.8564(4) 0.43440(14) 0.0197(8) Uani 1 1 d . . . . . C00O C 0.60839(16) 1.3074(4) 0.48727(17) 0.0244(10) Uani 1 1 d . . . . . C00P C 0.44165(16) 1.1914(4) 0.58380(16) 0.0244(9) Uani 1 1 d . . . . . H00P H 0.471351 1.136480 0.572360 0.029 Uiso 1 1 calc R U . . . C00Q C 0.32438(16) 1.1145(4) 0.45938(17) 0.0234(9) Uani 1 1 d . . . . . C00R C 0.31405(17) 0.4493(5) 0.43818(18) 0.0293(10) Uani 1 1 d . . . . . H00R H 0.290830 0.374340 0.443306 0.035 Uiso 1 1 calc R U . . . C00S C 0.44959(17) 0.9928(5) 0.37443(17) 0.0287(10) Uani 1 1 d . . . . . H00S H 0.413857 1.027600 0.363583 0.034 Uiso 1 1 calc R U . . . C00T C 0.42211(16) 1.0823(4) 0.44617(16) 0.0219(9) Uani 1 1 d . . . . . C00U C 0.19660(15) 0.8818(4) 0.39666(15) 0.0207(8) Uani 1 1 d . . . . . C00V C 0.31615(16) 0.5445(4) 0.46875(17) 0.0251(9) Uani 1 1 d . . . . . H00V H 0.295216 0.534286 0.495243 0.030 Uiso 1 1 calc R U . . . C00W C 0.30794(17) 0.9817(4) 0.63039(16) 0.0249(9) Uani 1 1 d . . . . . H00W H 0.339661 1.037557 0.623275 0.030 Uiso 1 1 calc R U . . . C00X C 0.48513(18) 0.9176(5) 0.34672(17) 0.0303(10) Uani 1 1 d . . . . . C00Y C 0.14233(14) 0.6636(4) 0.53964(16) 0.0218(8) Uani 1 1 d . . . . . C00Z C 0.29653(15) 0.8752(4) 0.60466(15) 0.0212(8) Uani 1 1 d . . . . . C010 C 0.47634(16) 1.5216(4) 0.56625(16) 0.0244(9) Uani 1 1 d . . . . . H010 H 0.464492 1.504642 0.537191 0.029 Uiso 1 1 calc R U . . . C011 C 0.44086(17) 1.5922(4) 0.59314(16) 0.0239(9) Uani 1 1 d . . . . . H011 H 0.404568 1.624274 0.582355 0.029 Uiso 1 1 calc R U . . . C012 C 0.46544(15) 1.0173(4) 0.41702(16) 0.0228(9) Uani 1 1 d . . . . . C013 C 0.22009(16) 1.0148(4) 0.33296(16) 0.0252(9) Uani 1 1 d . . . . . C014 C 0.22701(16) 0.9226(5) 0.67896(16) 0.0270(10) Uani 1 1 d . . . . . C015 C 0.34939(15) 0.6594(4) 0.46146(16) 0.0231(9) Uani 1 1 d . . . . . C016 C 0.52018(16) 0.9699(4) 0.43249(16) 0.0234(9) Uani 1 1 d . . . . . H016 H 0.532402 0.988849 0.461329 0.028 Uiso 1 1 calc R U . . . C017 C 0.53082(16) 1.4737(4) 0.58173(17) 0.0247(9) Uani 1 1 d . . . . . C018 C 0.35211(16) 1.3130(4) 0.57365(16) 0.0250(9) Uani 1 1 d . . . . . H018 H 0.320677 1.340289 0.555528 0.030 Uiso 1 1 calc R U . . . C019 C 0.33478(15) 0.8502(4) 0.56589(16) 0.0218(9) Uani 1 1 d . . . . . C01A C 0.57452(16) 1.4110(4) 0.55254(16) 0.0237(9) Uani 1 1 d . . . . . C01B C 0.3468(2) 0.3593(5) 0.36692(19) 0.0378(11) Uani 1 1 d . . . . . H01B H 0.324491 0.282778 0.371489 0.045 Uiso 1 1 calc R U . . . C01C C 0.31486(15) 0.7941(4) 0.52696(15) 0.0204(8) Uani 1 1 d . . . . . C01D C 0.38864(16) 1.1875(4) 0.51154(16) 0.0217(9) Uani 1 1 d . . . . . C01E C 0.60204(16) 1.2590(5) 0.44168(16) 0.0258(9) Uani 1 1 d . . . . . C01F C 0.24294(16) 0.7958(5) 0.38509(16) 0.0256(9) Uani 1 1 d . . . . . H01F H 0.250861 0.722451 0.402789 0.031 Uiso 1 1 calc R U . . . C01G C 0.08036(19) 0.5949(5) 0.64911(18) 0.0330(10) Uani 1 1 d . . . . . H01G H 0.058339 0.671526 0.654310 0.040 Uiso 1 1 calc R U . . . C01H C 0.18492(16) 0.9864(4) 0.37011(16) 0.0226(9) Uani 1 1 d . . . . . H01H H 0.152544 1.040954 0.376752 0.027 Uiso 1 1 calc R U . . . C01I C 0.29269(19) 1.0661(5) 0.26153(18) 0.0332(11) Uani 1 1 d . . . . . H01I H 0.316834 1.083846 0.237060 0.040 Uiso 1 1 calc R U . . . C01J C 0.34610(17) 0.4602(4) 0.39870(17) 0.0277(9) Uani 1 1 d . . . . . C01K C 0.2115(2) 1.1260(5) 0.30720(19) 0.0312(10) Uani 1 1 d . . . . . H01K H 0.180324 1.183633 0.313999 0.037 Uiso 1 1 calc R U . . . C01L C 0.39491(15) 1.2342(4) 0.55638(16) 0.0222(9) Uani 1 1 d . . . . . C01M C 0.2469(2) 1.1526(5) 0.27289(19) 0.0353(11) Uani 1 1 d . . . . . H01M H 0.241029 1.229355 0.256441 0.042 Uiso 1 1 calc R U . . . C01N C 0.55107(19) 1.2610(5) 0.37235(17) 0.0330(10) Uani 1 1 d . . . . . H01N H 0.519612 1.290726 0.354674 0.040 Uiso 1 1 calc R U . . . C01O C 0.35902(14) 0.7511(4) 0.49756(16) 0.0224(9) Uani 1 1 d . . . . . C01P C 0.6409(2) 1.1375(5) 0.38047(19) 0.0353(11) Uani 1 1 d . . . . . C01Q C 0.26662(16) 0.9281(4) 0.32235(16) 0.0262(9) Uani 1 1 d . . . . . C01R C 0.21762(17) 0.8126(5) 0.65270(17) 0.0295(10) Uani 1 1 d . . . . . H01R H 0.187801 0.752720 0.660599 0.035 Uiso 1 1 calc R U . . . C01S C 0.35327(16) 1.3545(5) 0.61719(15) 0.0240(9) Uani 1 1 d . . . . . C01T C 0.27303(17) 1.0084(4) 0.66717(16) 0.0265(9) Uani 1 1 d . . . . . C01U C 0.25027(16) 0.7898(4) 0.61617(18) 0.0260(10) Uani 1 1 d . . . . . H01U H 0.241964 0.716592 0.598486 0.031 Uiso 1 1 calc R U . . . C01V C 0.45698(18) 1.6188(5) 0.63677(18) 0.0297(10) Uani 1 1 d . . . . . C01W C 0.53840(18) 0.8648(5) 0.36345(17) 0.0278(9) Uani 1 1 d . . . . . C01X C 0.67222(16) 1.3808(4) 0.53913(17) 0.0247(9) Uani 1 1 d . . . . . C01Y C 0.42893(15) 0.8493(4) 0.54004(16) 0.0217(8) Uani 1 1 d . . . . . C01Z C 0.5932(2) 1.1778(5) 0.35504(19) 0.0361(11) Uani 1 1 d . . . . . C020 C 0.27601(17) 0.8176(5) 0.34899(17) 0.0285(10) Uani 1 1 d . . . . . H020 H 0.305980 0.757656 0.341432 0.034 Uiso 1 1 calc R U . . . C021 C 0.4224(2) 1.6991(6) 0.66410(19) 0.0398(12) Uani 1 1 d . . . . . H021 H 0.387653 1.737961 0.652988 0.048 Uiso 1 1 calc R U . . . C022 C 0.3125(2) 1.4745(6) 0.6775(2) 0.0402(13) Uani 1 1 d . . . . . H022 H 0.282903 1.529854 0.688862 0.048 Uiso 1 1 calc R U . . . C023 C 0.30214(18) 0.9572(5) 0.28571(17) 0.0328(11) Uani 1 1 d . . . . . H023 H 0.333017 0.899848 0.277885 0.039 Uiso 1 1 calc R U . . . C024 C 0.40041(17) 1.3129(4) 0.64464(17) 0.0266(9) Uani 1 1 d . . . . . C025 C 0.30986(19) 1.4361(5) 0.63532(19) 0.0319(10) Uani 1 1 d . . . . . H025 H 0.278202 1.464671 0.617635 0.038 Uiso 1 1 calc R U . . . C026 C 0.0805(2) 0.4968(6) 0.67950(19) 0.0386(12) Uani 1 1 d . . . . . H026 H 0.058196 0.505357 0.705461 0.046 Uiso 1 1 calc R U . . . C027 C 0.55515(17) 0.8973(4) 0.40611(17) 0.0258(9) Uani 1 1 d . . . . . H027 H 0.591925 0.867739 0.416812 0.031 Uiso 1 1 calc R U . . . C028 C 0.17495(16) 0.5493(4) 0.53226(17) 0.0259(9) Uani 1 1 d . . . . . H028 H 0.195766 0.538542 0.505741 0.031 Uiso 1 1 calc R U . . . C029 C 0.14549(17) 0.4669(5) 0.60302(17) 0.0300(10) Uani 1 1 d . . . . . C02A C 0.64457(18) 1.1803(5) 0.42485(18) 0.0303(10) Uani 1 1 d . . . . . H02A H 0.676615 1.153772 0.442518 0.036 Uiso 1 1 calc R U . . . C02B C 0.43625(15) 1.1560(4) 0.48328(15) 0.0218(9) Uani 1 1 d . . . . . C02C C 0.1136(2) 0.3842(6) 0.6720(2) 0.0447(14) Uani 1 1 d . . . . . H02C H 0.113487 0.317293 0.693238 0.054 Uiso 1 1 calc R U . . . C02D C 0.5902(2) 1.1319(6) 0.3107(2) 0.0410(12) Uani 1 1 d . . . . . H02D H 0.558342 1.156507 0.292629 0.049 Uiso 1 1 calc R U . . . C02E C 0.55492(18) 1.2998(5) 0.41435(17) 0.0296(10) Uani 1 1 d . . . . . H02E H 0.525554 1.355459 0.425867 0.036 Uiso 1 1 calc R U . . . C02F C 0.44394(18) 1.2286(4) 0.62614(17) 0.0273(9) Uani 1 1 d . . . . . H02F H 0.475083 1.198020 0.643953 0.033 Uiso 1 1 calc R U . . . C02G C 0.5534(2) 0.7544(7) 0.29506(19) 0.0497(14) Uani 1 1 d . . . . . H02G H 0.575452 0.696208 0.277563 0.060 Uiso 1 1 calc R U . . . C02H C 0.37922(16) 0.5746(5) 0.39094(16) 0.0268(9) Uani 1 1 d . . . . . C02I C 0.37974(15) 0.6730(4) 0.42292(16) 0.0253(9) Uani 1 1 d . . . . . H02I H 0.401434 0.750120 0.417751 0.030 Uiso 1 1 calc R U . . . C02J C 0.54620(17) 1.4933(4) 0.62440(17) 0.0276(10) Uani 1 1 d . . . . . H02J H 0.582077 1.458437 0.634949 0.033 Uiso 1 1 calc R U . . . C02K C 0.5249(2) 1.5873(6) 0.6969(2) 0.0467(14) Uani 1 1 d . . . . . H02K H 0.559647 1.549569 0.708387 0.056 Uiso 1 1 calc R U . . . C02L C 0.41321(19) 0.5841(5) 0.35205(18) 0.0321(10) Uani 1 1 d . . . . . H02L H 0.435588 0.659975 0.346503 0.038 Uiso 1 1 calc R U . . . C02M C 0.50962(18) 1.5646(5) 0.65305(16) 0.0295(10) Uani 1 1 d . . . . . C02N C 0.6330(2) 1.0539(6) 0.2951(2) 0.0464(13) Uani 1 1 d . . . . . H02N H 0.630664 1.024539 0.265894 0.056 Uiso 1 1 calc R U . . . C02O C 0.19268(19) 0.9509(6) 0.71623(17) 0.0352(11) Uani 1 1 d . . . . . H02O H 0.162633 0.892517 0.724917 0.042 Uiso 1 1 calc R U . . . C02P C 0.17672(17) 0.4533(4) 0.56334(18) 0.0299(10) Uani 1 1 d . . . . . H02P H 0.199086 0.377139 0.558168 0.036 Uiso 1 1 calc R U . . . C02Q C 0.4695(2) 0.8916(6) 0.30283(19) 0.0375(11) Uani 1 1 d . . . . . H02Q H 0.435548 0.931033 0.290704 0.045 Uiso 1 1 calc R U . . . C02R C 0.2822(2) 1.1213(5) 0.69291(19) 0.0374(11) Uani 1 1 d . . . . . H02R H 0.312896 1.179757 0.685590 0.045 Uiso 1 1 calc R U . . . C02S C 0.5026(2) 0.8113(6) 0.2782(2) 0.0478(14) Uani 1 1 d . . . . . H02S H 0.491086 0.793222 0.249126 0.057 Uiso 1 1 calc R U . . . C02T C 0.4137(2) 0.4842(5) 0.32271(19) 0.0397(12) Uani 1 1 d . . . . . H02T H 0.437320 0.490833 0.297347 0.048 Uiso 1 1 calc R U . . . C02U C 0.6842(2) 1.0548(5) 0.3632(2) 0.0387(12) Uani 1 1 d . . . . . H02U H 0.715908 1.026523 0.380945 0.046 Uiso 1 1 calc R U . . . C02V C 0.5719(2) 0.7814(5) 0.33631(18) 0.0394(12) Uani 1 1 d . . . . . H02V H 0.607262 0.744207 0.346919 0.047 Uiso 1 1 calc R U . . . C02W C 0.2023(2) 1.0606(6) 0.7397(2) 0.0421(13) Uani 1 1 d . . . . . H02W H 0.178216 1.078872 0.764172 0.051 Uiso 1 1 calc R U . . . C02X C 0.3588(2) 1.4329(6) 0.70469(18) 0.0432(13) Uani 1 1 d . . . . . H02X H 0.359932 1.458502 0.734337 0.052 Uiso 1 1 calc R U . . . C02Y C 0.1456(2) 0.3687(5) 0.6353(2) 0.0380(12) Uani 1 1 d . . . . . H02Y H 0.168079 0.292232 0.631134 0.046 Uiso 1 1 calc R U . . . C02Z C 0.4020(2) 1.3554(5) 0.68803(19) 0.0386(12) Uani 1 1 d . . . . . H02Z H 0.433758 1.329810 0.706144 0.046 Uiso 1 1 calc R U . . . C030 C 0.3800(2) 0.3728(5) 0.3294(2) 0.0425(13) Uani 1 1 d . . . . . H030 H 0.379937 0.305920 0.308196 0.051 Uiso 1 1 calc R U . . . C031 C 0.2470(2) 1.1467(6) 0.7284(2) 0.0435(13) Uani 1 1 d . . . . . H031 H 0.253111 1.222861 0.745094 0.052 Uiso 1 1 calc R U . . . C032 C 0.4385(2) 1.7209(7) 0.7061(2) 0.0588(18) Uani 1 1 d . . . . . H032 H 0.414964 1.774886 0.724081 0.071 Uiso 1 1 calc R U . . . C033 C 0.4902(3) 1.6635(7) 0.7232(2) 0.0582(18) Uani 1 1 d . . . . . H033 H 0.500813 1.677597 0.752695 0.070 Uiso 1 1 calc R U . . . C034 C 0.6804(2) 1.0153(6) 0.3207(2) 0.0440(13) Uani 1 1 d . . . . . H034 H 0.710137 0.961540 0.308685 0.053 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 N001 0.0169(14) 0.0295(18) 0.033(2) 0.0045(16) -0.0020(14) 0.0012(13) N002 0.0157(13) 0.0249(16) 0.026(2) 0.0021(15) -0.0002(12) -0.0018(11) N003 0.0184(14) 0.0204(17) 0.033(2) -0.0006(14) -0.0006(13) 0.0004(12) N004 0.0171(13) 0.0224(16) 0.026(2) 0.0031(14) 0.0002(13) -0.0015(11) N005 0.0198(14) 0.0217(18) 0.023(2) -0.0038(14) -0.0011(13) -0.0014(12) N006 0.0182(14) 0.0272(18) 0.025(2) -0.0005(16) 0.0005(14) -0.0018(12) N007 0.0203(15) 0.0267(18) 0.034(2) -0.0042(17) -0.0017(15) -0.0015(13) N008 0.0146(14) 0.0285(19) 0.027(2) 0.0001(15) 0.0016(13) -0.0032(13) N009 0.0162(13) 0.0267(17) 0.024(2) -0.0001(14) -0.0019(13) -0.0007(12) N00A 0.0156(13) 0.0264(18) 0.032(2) -0.0035(16) 0.0001(14) -0.0034(12) N00B 0.0189(15) 0.036(2) 0.032(2) -0.0096(17) -0.0034(14) -0.0007(14) N00C 0.0165(13) 0.0259(17) 0.017(2) -0.0007(14) -0.0027(13) 0.0001(12) N00D 0.0160(13) 0.0231(16) 0.024(2) -0.0004(15) 0.0003(12) 0.0023(11) N00E 0.0171(14) 0.0296(18) 0.026(2) -0.0058(16) 0.0005(14) -0.0013(13) N00F 0.0153(14) 0.038(2) 0.034(2) -0.0097(18) 0.0000(14) -0.0019(14) C00G 0.0169(16) 0.0240(19) 0.022(2) -0.0007(16) -0.0013(15) 0.0011(13) C00H 0.0159(16) 0.0206(19) 0.026(2) -0.0005(17) -0.0011(15) -0.0013(14) C00I 0.0173(16) 0.029(2) 0.027(2) 0.0025(18) -0.0025(15) -0.0013(14) C00J 0.0171(15) 0.0249(19) 0.019(2) 0.0001(17) 0.0009(15) -0.0014(13) C00K 0.0179(16) 0.027(2) 0.032(3) 0.0052(18) -0.0060(16) -0.0052(14) C00L 0.0148(15) 0.0201(18) 0.029(3) -0.0005(17) -0.0033(15) -0.0002(13) N00M 0.0179(13) 0.0244(16) 0.027(2) -0.0039(15) 0.0028(13) 0.0011(12) C00N 0.0165(15) 0.0208(17) 0.022(2) -0.0005(16) -0.0031(14) -0.0024(13) C00O 0.0180(17) 0.0209(19) 0.034(3) -0.0004(19) 0.0007(16) -0.0008(14) C00P 0.0203(17) 0.0237(19) 0.029(2) 0.0011(17) 0.0010(16) 0.0032(15) C00Q 0.0174(16) 0.026(2) 0.027(3) -0.0046(18) 0.0000(16) -0.0014(14) C00R 0.0238(17) 0.030(2) 0.034(3) -0.0012(19) -0.0036(16) -0.0009(15) C00S 0.0207(17) 0.036(2) 0.029(3) -0.0003(19) -0.0013(17) 0.0023(16) C00T 0.0200(17) 0.0196(18) 0.026(3) 0.0007(17) 0.0024(16) -0.0024(14) C00U 0.0167(15) 0.0218(19) 0.024(2) -0.0020(16) -0.0031(14) -0.0028(14) C00V 0.0201(16) 0.0239(19) 0.031(3) -0.0014(18) -0.0011(15) 0.0009(14) C00W 0.0228(17) 0.028(2) 0.024(2) 0.0043(18) 0.0011(15) 0.0003(15) C00X 0.0268(19) 0.034(2) 0.030(3) -0.0027(19) 0.0014(17) 0.0049(16) C00Y 0.0153(15) 0.0235(18) 0.027(2) 0.0044(17) -0.0040(14) -0.0032(13) C00Z 0.0167(16) 0.027(2) 0.020(2) 0.0038(17) 0.0000(15) 0.0041(14) C010 0.0229(17) 0.024(2) 0.026(3) -0.0006(18) 0.0007(16) -0.0022(15) C011 0.0223(18) 0.0248(19) 0.025(3) -0.0004(17) -0.0010(16) 0.0012(14) C012 0.0176(16) 0.026(2) 0.025(2) -0.0045(17) 0.0007(15) 0.0008(14) C013 0.0229(17) 0.027(2) 0.025(3) -0.0024(18) -0.0022(16) -0.0046(15) C014 0.0176(17) 0.040(2) 0.023(3) 0.0054(19) -0.0027(15) 0.0040(16) C015 0.0170(15) 0.0261(19) 0.026(2) 0.0002(17) -0.0021(15) 0.0040(14) C016 0.0222(17) 0.026(2) 0.022(2) -0.0002(18) -0.0006(16) 0.0001(14) C017 0.0210(17) 0.0230(19) 0.030(3) 0.0002(17) 0.0006(16) -0.0021(15) C018 0.0176(16) 0.031(2) 0.027(3) 0.0005(19) 0.0014(15) -0.0002(15) C019 0.0175(15) 0.0192(18) 0.029(2) 0.0017(17) -0.0003(15) 0.0023(13) C01A 0.0175(16) 0.027(2) 0.027(3) -0.0006(18) -0.0021(16) 0.0000(14) C01B 0.045(3) 0.033(2) 0.036(3) -0.008(2) -0.009(2) 0.0055(19) C01C 0.0181(16) 0.0225(18) 0.021(2) 0.0010(16) 0.0035(14) 0.0013(13) C01D 0.0199(17) 0.0223(19) 0.023(2) 0.0020(17) 0.0013(15) -0.0007(14) C01E 0.0213(17) 0.033(2) 0.023(2) -0.0007(19) 0.0051(15) -0.0064(15) C01F 0.0211(17) 0.034(2) 0.022(2) -0.0008(18) -0.0030(15) 0.0000(15) C01G 0.029(2) 0.040(2) 0.029(3) 0.008(2) -0.0013(18) -0.0070(17) C01H 0.0194(16) 0.025(2) 0.023(2) -0.0007(18) 0.0000(15) -0.0024(14) C01I 0.032(2) 0.046(3) 0.022(3) 0.000(2) 0.0030(18) -0.0107(19) C01J 0.0252(17) 0.027(2) 0.031(3) -0.0052(18) -0.0083(16) 0.0046(16) C01K 0.036(2) 0.026(2) 0.031(3) 0.001(2) 0.0029(18) -0.0022(17) C01L 0.0154(15) 0.0218(19) 0.029(3) -0.0005(17) 0.0018(15) -0.0032(13) C01M 0.042(2) 0.036(3) 0.029(3) -0.002(2) 0.0053(19) -0.0076(19) C01N 0.032(2) 0.039(2) 0.028(3) 0.006(2) -0.0026(18) -0.0053(18) C01O 0.0164(15) 0.0232(19) 0.028(2) 0.0031(17) -0.0023(15) 0.0014(14) C01P 0.034(2) 0.032(2) 0.040(3) 0.003(2) 0.0157(19) -0.0012(18) C01Q 0.0196(16) 0.035(2) 0.024(3) -0.0025(19) 0.0002(16) -0.0044(15) C01R 0.0217(18) 0.038(2) 0.029(3) 0.004(2) -0.0005(16) -0.0032(16) C01S 0.0190(16) 0.033(2) 0.020(2) -0.0028(17) -0.0011(14) -0.0025(15) C01T 0.0259(18) 0.029(2) 0.024(2) 0.0036(19) 0.0025(16) 0.0059(16) C01U 0.0211(18) 0.028(2) 0.029(3) 0.0017(18) -0.0016(15) -0.0017(15) C01V 0.0275(19) 0.032(2) 0.029(3) -0.0017(19) 0.0014(17) 0.0067(16) C01W 0.0293(19) 0.032(2) 0.022(2) -0.0001(18) 0.0013(16) 0.0042(16) C01X 0.0194(16) 0.023(2) 0.032(3) -0.0012(19) 0.0015(17) -0.0048(14) C01Y 0.0171(15) 0.0195(17) 0.028(2) -0.0007(17) -0.0007(15) 0.0009(13) C01Z 0.036(2) 0.037(2) 0.035(3) 0.008(2) -0.0031(19) -0.0088(19) C020 0.0207(18) 0.040(2) 0.025(3) -0.004(2) -0.0026(16) 0.0050(16) C021 0.037(2) 0.050(3) 0.032(3) -0.011(2) -0.004(2) 0.013(2) C022 0.036(2) 0.051(3) 0.034(3) -0.007(2) 0.0077(19) 0.013(2) C023 0.0240(18) 0.046(3) 0.029(3) -0.004(2) 0.0011(18) -0.0042(18) C024 0.0252(18) 0.031(2) 0.024(2) 0.0027(19) 0.0036(16) 0.0044(15) C025 0.0279(19) 0.036(2) 0.032(3) 0.000(2) 0.0037(18) 0.0078(17) C026 0.034(2) 0.052(3) 0.030(3) 0.009(2) -0.0051(19) -0.009(2) C027 0.0219(17) 0.024(2) 0.031(3) 0.0018(18) -0.0010(16) 0.0032(15) C028 0.0192(16) 0.030(2) 0.028(2) -0.0002(19) -0.0006(15) -0.0008(14) C029 0.0236(18) 0.033(2) 0.033(3) 0.007(2) -0.0058(17) -0.0064(16) C02A 0.0262(19) 0.031(2) 0.034(3) -0.004(2) 0.0039(18) -0.0062(16) C02B 0.0150(16) 0.025(2) 0.025(2) 0.0001(17) 0.0004(15) 0.0007(14) C02C 0.046(3) 0.048(3) 0.040(4) 0.021(3) -0.008(2) -0.013(2) C02D 0.043(2) 0.048(3) 0.033(3) 0.006(2) 0.007(2) 0.002(2) C02E 0.0243(18) 0.034(2) 0.031(3) 0.0026(19) 0.0016(17) -0.0080(17) C02F 0.0241(17) 0.029(2) 0.028(3) 0.0022(18) -0.0013(17) 0.0039(15) C02G 0.056(3) 0.071(4) 0.022(3) -0.010(2) -0.002(2) 0.033(3) C02H 0.0197(16) 0.034(2) 0.027(3) -0.0024(19) -0.0046(16) 0.0069(15) C02I 0.0183(16) 0.027(2) 0.030(3) -0.0006(18) -0.0029(16) 0.0021(14) C02J 0.0211(17) 0.031(2) 0.031(3) -0.0046(18) -0.0028(16) 0.0047(15) C02K 0.036(2) 0.068(4) 0.036(3) -0.014(3) -0.008(2) 0.017(2) C02L 0.030(2) 0.038(2) 0.029(3) -0.001(2) -0.0019(18) 0.0071(17) C02M 0.0259(18) 0.040(2) 0.022(2) -0.0040(18) -0.0043(16) 0.0041(16) C02N 0.050(3) 0.045(3) 0.044(3) 0.005(2) -0.004(2) 0.003(2) C02O 0.0251(19) 0.055(3) 0.025(3) 0.002(2) 0.0038(18) 0.0001(19) C02P 0.0265(18) 0.022(2) 0.041(3) 0.0027(19) -0.0044(17) -0.0009(15) C02Q 0.035(2) 0.051(3) 0.027(3) -0.003(2) -0.0057(18) 0.012(2) C02R 0.045(2) 0.037(3) 0.030(3) -0.001(2) 0.010(2) 0.000(2) C02S 0.052(3) 0.070(4) 0.022(3) -0.011(2) -0.001(2) 0.023(2) C02T 0.044(2) 0.046(3) 0.028(3) -0.009(2) 0.001(2) 0.016(2) C02U 0.034(2) 0.043(3) 0.039(3) -0.002(2) 0.003(2) 0.0065(19) C02V 0.039(2) 0.053(3) 0.026(3) 0.000(2) 0.0000(19) 0.024(2) C02W 0.036(2) 0.057(4) 0.034(3) 0.001(3) 0.011(2) 0.007(2) C02X 0.053(3) 0.061(3) 0.016(2) -0.008(2) 0.0063(19) 0.015(2) C02Y 0.033(2) 0.033(2) 0.048(3) 0.012(2) -0.010(2) -0.0033(18) C02Z 0.044(2) 0.046(3) 0.025(3) 0.000(2) -0.004(2) 0.011(2) C030 0.055(3) 0.039(3) 0.034(3) -0.015(2) -0.012(2) 0.017(2) C031 0.053(3) 0.042(3) 0.035(3) -0.010(2) 0.010(2) 0.005(2) C032 0.047(3) 0.086(4) 0.044(3) -0.025(3) -0.005(2) 0.031(3) C033 0.051(3) 0.090(5) 0.033(3) -0.017(3) -0.015(2) 0.030(3) C034 0.047(3) 0.047(3) 0.038(3) 0.001(3) 0.011(2) 0.012(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 H00A N001 H00B 120.0 . . ? C00G N001 H00A 120.0 . . ? C00G N001 H00B 120.0 . . ? C00G N002 C00N 117.5(4) . . ? N00C N003 C01C 113.7(3) . . ? C00J N004 C00G 117.2(3) . . ? N008 N005 C02B 113.8(3) . . ? C00O N006 C01X 116.9(4) . . ? C01A N007 C01X 117.2(4) . . ? N005 N008 C00H 113.9(3) . . ? C01O N009 C01Y 117.2(4) . . ? C01D N00A C00Q 117.7(4) . . ? H00E N00B H00F 120.0 . . ? C01X N00B H00E 120.0 . . ? C01X N00B H00F 120.0 . . ? N003 N00C C00L 113.5(3) . . ? C019 N00D C01Y 116.5(4) . . ? C00T N00E C00Q 116.8(4) . . ? H00G N00F H00H 120.0 . . ? C00Q N00F H00G 120.0 . . ? C00Q N00F H00H 120.0 . . ? N002 C00G N001 117.3(4) . . ? N002 C00G N004 125.7(3) . . ? N004 C00G N001 116.7(4) . . ? C00O C00H N008 125.9(4) . . ? C00O C00H C01A 116.5(3) . . ? C01A C00H N008 117.5(4) . . ? C00K C00I H00I 119.7 . . ? C00Y C00I H00I 119.7 . . ? C00Y C00I C00K 120.5(4) . . ? N004 C00J C00L 121.7(4) . . ? N004 C00J C00Y 113.2(3) . . ? C00L C00J C00Y 124.6(3) . . ? C01G C00K C00I 121.5(4) . . ? C01G C00K C029 119.1(4) . . ? C029 C00K C00I 119.4(4) . . ? N00C C00L C00J 127.1(4) . . ? N00C C00L C00N 116.7(4) . . ? C00J C00L C00N 116.1(3) . . ? H00C N00M H00D 109.4 . . ? C01Y N00M H00C 109.0 . . ? C01Y N00M H00D 109.3 . . ? N002 C00N C00L 120.8(4) . . ? N002 C00N C00U 115.3(4) . . ? C00L C00N C00U 123.8(3) . . ? N006 C00O C00H 121.1(4) . . ? N006 C00O C01E 114.2(4) . . ? C00H C00O C01E 124.5(4) . . ? C01L C00P H00P 119.8 . . ? C02F C00P H00P 119.8 . . ? C02F C00P C01L 120.5(4) . . ? N00A C00Q N00E 125.3(4) . . ? N00A C00Q N00F 118.3(4) . . ? N00F C00Q N00E 116.4(4) . . ? C00V C00R H00R 119.5 . . ? C00V C00R C01J 121.0(4) . . ? C01J C00R H00R 119.5 . . ? C00X C00S H00S 119.2 . . ? C012 C00S H00S 119.2 . . ? C012 C00S C00X 121.6(4) . . ? N00E C00T C012 112.9(4) . . ? N00E C00T C02B 121.8(4) . . ? C02B C00T C012 125.3(3) . . ? C01F C00U C00N 121.7(4) . . ? C01H C00U C00N 119.3(4) . . ? C01H C00U C01F 118.8(4) . . ? C00R C00V H00V 119.6 . . ? C00R C00V C015 120.7(5) . . ? C015 C00V H00V 119.6 . . ? C00Z C00W H00W 119.7 . . ? C00Z C00W C01T 120.7(4) . . ? C01T C00W H00W 119.7 . . ? C00S C00X C01W 118.7(5) . . ? C00S C00X C02Q 122.3(4) . . ? C02Q C00X C01W 118.9(4) . . ? C00I C00Y C00J 119.9(4) . . ? C00I C00Y C028 120.3(4) . . ? C028 C00Y C00J 119.1(4) . . ? C00W C00Z C019 119.0(4) . . ? C00W C00Z C01U 119.5(4) . . ? C01U C00Z C019 121.5(4) . . ? C011 C010 H010 120.0 . . ? C011 C010 C017 120.0(5) . . ? C017 C010 H010 120.0 . . ? C010 C011 H011 119.2 . . ? C010 C011 C01V 121.5(4) . . ? C01V C011 H011 119.2 . . ? C00S C012 C00T 118.6(4) . . ? C00S C012 C016 118.9(4) . . ? C016 C012 C00T 122.2(4) . . ? C01K C013 C01H 122.7(4) . . ? C01K C013 C01Q 119.1(4) . . ? C01Q C013 C01H 118.2(4) . . ? C01R C014 C01T 117.9(4) . . ? C01R C014 C02O 123.0(4) . . ? C02O C014 C01T 119.1(5) . . ? C00V C015 C01O 119.6(4) . . ? C02I C015 C00V 119.1(4) . . ? C02I C015 C01O 120.5(4) . . ? C012 C016 H016 119.9 . . ? C027 C016 C012 120.2(4) . . ? C027 C016 H016 119.9 . . ? C010 C017 C01A 122.3(4) . . ? C02J C017 C010 119.5(4) . . ? C02J C017 C01A 118.0(4) . . ? C01L C018 H018 118.8 . . ? C01L C018 C01S 122.3(4) . . ? C01S C018 H018 118.8 . . ? N00D C019 C00Z 113.8(4) . . ? N00D C019 C01C 122.0(4) . . ? C01C C019 C00Z 124.1(3) . . ? N007 C01A C00H 120.8(4) . . ? N007 C01A C017 113.6(4) . . ? C00H C01A C017 125.6(3) . . ? C01J C01B H01B 119.9 . . ? C030 C01B H01B 119.9 . . ? C030 C01B C01J 120.2(5) . . ? N003 C01C C01O 126.6(4) . . ? C019 C01C N003 117.1(4) . . ? C019 C01C C01O 116.2(3) . . ? N00A C01D C01L 114.5(4) . . ? N00A C01D C02B 120.3(4) . . ? C02B C01D C01L 125.0(4) . . ? C02A C01E C00O 119.0(4) . . ? C02A C01E C02E 119.1(5) . . ? C02E C01E C00O 121.7(4) . . ? C00U C01F H01F 119.6 . . ? C020 C01F C00U 120.8(4) . . ? C020 C01F H01F 119.6 . . ? C00K C01G H01G 119.9 . . ? C026 C01G C00K 120.2(5) . . ? C026 C01G H01G 119.9 . . ? C00U C01H C013 121.8(4) . . ? C00U C01H H01H 119.1 . . ? C013 C01H H01H 119.1 . . ? C01M C01I H01I 120.0 . . ? C023 C01I H01I 120.0 . . ? C023 C01I C01M 120.0(5) . . ? C00R C01J C01B 122.2(5) . . ? C02H C01J C00R 118.8(4) . . ? C02H C01J C01B 119.0(5) . . ? C013 C01K H01K 119.3 . . ? C01M C01K C013 121.4(5) . . ? C01M C01K H01K 119.3 . . ? C00P C01L C01D 121.7(4) . . ? C018 C01L C00P 118.9(4) . . ? C018 C01L C01D 119.2(4) . . ? C01I C01M H01M 119.9 . . ? C01K C01M C01I 120.1(5) . . ? C01K C01M H01M 119.9 . . ? C01Z C01N H01N 119.9 . . ? C02E C01N H01N 119.9 . . ? C02E C01N C01Z 120.1(5) . . ? N009 C01O C015 113.6(4) . . ? N009 C01O C01C 121.0(4) . . ? C01C C01O C015 125.0(3) . . ? C01Z C01P C02A 118.9(5) . . ? C01Z C01P C02U 120.8(6) . . ? C02U C01P C02A 120.2(5) . . ? C020 C01Q C013 118.9(4) . . ? C023 C01Q C013 118.2(4) . . ? C023 C01Q C020 122.8(4) . . ? C014 C01R H01R 119.1 . . ? C01U C01R C014 121.8(4) . . ? C01U C01R H01R 119.1 . . ? C018 C01S C024 119.0(4) . . ? C018 C01S C025 123.0(4) . . ? C025 C01S C024 118.1(4) . . ? C00W C01T C014 120.0(4) . . ? C00W C01T C02R 121.6(4) . . ? C014 C01T C02R 118.5(4) . . ? C00Z C01U H01U 120.0 . . ? C01R C01U C00Z 120.1(5) . . ? C01R C01U H01U 120.0 . . ? C011 C01V C021 122.0(4) . . ? C02M C01V C011 118.5(4) . . ? C02M C01V C021 119.5(5) . . ? C027 C01W C00X 118.4(4) . . ? C027 C01W C02V 123.1(4) . . ? C02V C01W C00X 118.4(5) . . ? N006 C01X N00B 117.6(4) . . ? N007 C01X N006 125.5(4) . . ? N007 C01X N00B 116.8(4) . . ? N00D C01Y N009 126.0(3) . . ? N00D C01Y N00M 117.5(4) . . ? N00M C01Y N009 116.5(4) . . ? C01N C01Z C01P 120.2(5) . . ? C01N C01Z C02D 122.1(5) . . ? C01P C01Z C02D 117.7(5) . . ? C01F C020 C01Q 121.3(4) . . ? C01F C020 H020 119.3 . . ? C01Q C020 H020 119.3 . . ? C01V C021 H021 119.7 . . ? C032 C021 C01V 120.6(5) . . ? C032 C021 H021 119.7 . . ? C025 C022 H022 119.7 . . ? C025 C022 C02X 120.6(5) . . ? C02X C022 H022 119.7 . . ? C01I C023 C01Q 121.1(5) . . ? C01I C023 H023 119.4 . . ? C01Q C023 H023 119.4 . . ? C01S C024 C02F 117.8(4) . . ? C02Z C024 C01S 119.1(4) . . ? C02Z C024 C02F 123.2(4) . . ? C01S C025 H025 119.3 . . ? C022 C025 C01S 121.3(5) . . ? C022 C025 H025 119.3 . . ? C01G C026 H026 120.1 . . ? C01G C026 C02C 119.9(5) . . ? C02C C026 H026 120.1 . . ? C016 C027 C01W 121.9(4) . . ? C016 C027 H027 119.1 . . ? C01W C027 H027 119.1 . . ? C00Y C028 H028 119.8 . . ? C02P C028 C00Y 120.3(5) . . ? C02P C028 H028 119.8 . . ? C00K C029 C02P 118.7(4) . . ? C00K C029 C02Y 119.3(5) . . ? C02Y C029 C02P 122.0(5) . . ? C01E C02A C01P 120.1(5) . . ? C01E C02A H02A 119.9 . . ? C01P C02A H02A 119.9 . . ? N005 C02B C01D 125.4(4) . . ? C00T C02B N005 118.3(4) . . ? C00T C02B C01D 116.3(3) . . ? C026 C02C H02C 119.2 . . ? C02Y C02C C026 121.5(5) . . ? C02Y C02C H02C 119.2 . . ? C01Z C02D H02D 120.1 . . ? C02N C02D C01Z 119.8(5) . . ? C02N C02D H02D 120.1 . . ? C01E C02E H02E 119.2 . . ? C01N C02E C01E 121.5(5) . . ? C01N C02E H02E 119.2 . . ? C00P C02F C024 121.6(4) . . ? C00P C02F H02F 119.2 . . ? C024 C02F H02F 119.2 . . ? C02S C02G H02G 119.5 . . ? C02V C02G H02G 119.5 . . ? C02V C02G C02S 121.0(5) . . ? C01J C02H C02L 119.0(4) . . ? C02I C02H C01J 119.0(4) . . ? C02I C02H C02L 121.9(4) . . ? C015 C02I C02H 121.4(4) . . ? C015 C02I H02I 119.3 . . ? C02H C02I H02I 119.3 . . ? C017 C02J H02J 119.3 . . ? C017 C02J C02M 121.4(4) . . ? C02M C02J H02J 119.3 . . ? C02M C02K H02K 119.5 . . ? C033 C02K H02K 119.5 . . ? C033 C02K C02M 120.9(5) . . ? C02H C02L H02L 119.8 . . ? C02T C02L C02H 120.3(5) . . ? C02T C02L H02L 119.8 . . ? C01V C02M C02J 118.9(4) . . ? C02K C02M C01V 118.8(4) . . ? C02K C02M C02J 122.3(4) . . ? C02D C02N H02N 119.1 . . ? C02D C02N C034 121.8(6) . . ? C034 C02N H02N 119.1 . . ? C014 C02O H02O 119.6 . . ? C02W C02O C014 120.8(5) . . ? C02W C02O H02O 119.6 . . ? C028 C02P C029 120.7(4) . . ? C028 C02P H02P 119.6 . . ? C029 C02P H02P 119.6 . . ? C00X C02Q H02Q 119.7 . . ? C02S C02Q C00X 120.6(5) . . ? C02S C02Q H02Q 119.7 . . ? C01T C02R H02R 119.7 . . ? C031 C02R C01T 120.6(5) . . ? C031 C02R H02R 119.7 . . ? C02G C02S H02S 119.6 . . ? C02Q C02S C02G 120.7(6) . . ? C02Q C02S H02S 119.6 . . ? C02L C02T H02T 119.4 . . ? C02L C02T C030 121.2(5) . . ? C030 C02T H02T 119.4 . . ? C01P C02U H02U 120.2 . . ? C034 C02U C01P 119.7(5) . . ? C034 C02U H02U 120.2 . . ? C01W C02V H02V 119.9 . . ? C02G C02V C01W 120.3(4) . . ? C02G C02V H02V 119.9 . . ? C02O C02W H02W 119.5 . . ? C02O C02W C031 121.0(5) . . ? C031 C02W H02W 119.5 . . ? C022 C02X H02X 120.2 . . ? C02Z C02X C022 119.6(5) . . ? C02Z C02X H02X 120.2 . . ? C029 C02Y H02Y 120.0 . . ? C02C C02Y C029 119.9(5) . . ? C02C C02Y H02Y 120.0 . . ? C024 C02Z H02Z 119.4 . . ? C02X C02Z C024 121.3(5) . . ? C02X C02Z H02Z 119.4 . . ? C01B C030 C02T 120.3(5) . . ? C01B C030 H030 119.8 . . ? C02T C030 H030 119.8 . . ? C02R C031 C02W 120.1(6) . . ? C02R C031 H031 120.0 . . ? C02W C031 H031 120.0 . . ? C021 C032 H032 119.8 . . ? C021 C032 C033 120.4(5) . . ? C033 C032 H032 119.8 . . ? C02K C033 C032 119.8(6) . . ? C02K C033 H033 120.1 . . ? C032 C033 H033 120.1 . . ? C02N C034 H034 119.9 . . ? C02U C034 C02N 120.1(5) . . ? C02U C034 H034 119.9 . . ? 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 N001 H00A 0.8800 . ? N001 H00B 0.8800 . ? N001 C00G 1.354(5) . ? N002 C00G 1.336(6) . ? N002 C00N 1.340(5) . ? N003 N00C 1.266(3) . ? N003 C01C 1.414(5) . ? N004 C00G 1.352(6) . ? N004 C00J 1.326(5) . ? N005 N008 1.259(3) . ? N005 C02B 1.411(5) . ? N006 C00O 1.340(5) . ? N006 C01X 1.343(6) . ? N007 C01A 1.334(5) . ? N007 C01X 1.341(6) . ? N008 C00H 1.428(5) . ? N009 C01O 1.338(5) . ? N009 C01Y 1.352(6) . ? N00A C00Q 1.346(6) . ? N00A C01D 1.340(5) . ? N00B H00E 0.8800 . ? N00B H00F 0.8800 . ? N00B C01X 1.344(5) . ? N00C C00L 1.414(5) . ? N00D C019 1.341(5) . ? N00D C01Y 1.347(6) . ? N00E C00Q 1.350(6) . ? N00E C00T 1.334(5) . ? N00F H00G 0.8800 . ? N00F H00H 0.8800 . ? N00F C00Q 1.346(5) . ? C00H C00O 1.406(6) . ? C00H C01A 1.418(7) . ? C00I H00I 0.9500 . ? C00I C00K 1.425(7) . ? C00I C00Y 1.367(7) . ? C00J C00L 1.417(6) . ? C00J C00Y 1.501(6) . ? C00K C01G 1.413(7) . ? C00K C029 1.418(7) . ? C00L C00N 1.423(6) . ? N00M H00C 0.8807 . ? N00M H00D 0.8808 . ? N00M C01Y 1.348(5) . ? C00N C00U 1.478(6) . ? C00O C01E 1.496(7) . ? C00P H00P 0.9500 . ? C00P C01L 1.428(6) . ? C00P C02F 1.359(7) . ? C00R H00R 0.9500 . ? C00R C00V 1.362(7) . ? C00R C01J 1.421(7) . ? C00S H00S 0.9500 . ? C00S C00X 1.409(7) . ? C00S C012 1.382(7) . ? C00T C012 1.493(6) . ? C00T C02B 1.409(7) . ? C00U C01F 1.424(6) . ? C00U C01H 1.379(6) . ? C00V H00V 0.9500 . ? C00V C015 1.425(6) . ? C00W H00W 0.9500 . ? C00W C00Z 1.379(7) . ? C00W C01T 1.410(7) . ? C00X C01W 1.426(6) . ? C00X C02Q 1.422(8) . ? C00Y C028 1.413(6) . ? C00Z C019 1.499(6) . ? C00Z C01U 1.419(6) . ? C010 H010 0.9500 . ? C010 C011 1.367(6) . ? C010 C017 1.418(6) . ? C011 H011 0.9500 . ? C011 C01V 1.418(7) . ? C012 C016 1.421(5) . ? C013 C01H 1.426(7) . ? C013 C01K 1.408(7) . ? C013 C01Q 1.425(6) . ? C014 C01R 1.410(7) . ? C014 C01T 1.419(6) . ? C014 C02O 1.418(7) . ? C015 C01O 1.475(6) . ? C015 C02I 1.379(7) . ? C016 H016 0.9500 . ? C016 C027 1.362(6) . ? C017 C01A 1.488(6) . ? C017 C02J 1.373(7) . ? C018 H018 0.9500 . ? C018 C01L 1.376(6) . ? C018 C01S 1.407(7) . ? C019 C01C 1.405(6) . ? C01B H01B 0.9500 . ? C01B C01J 1.429(7) . ? C01B C030 1.386(9) . ? C01C C01O 1.423(6) . ? C01D C01L 1.468(7) . ? C01D C02B 1.427(6) . ? C01E C02A 1.366(7) . ? C01E C02E 1.427(7) . ? C01F H01F 0.9500 . ? C01F C020 1.360(7) . ? C01G H01G 0.9500 . ? C01G C026 1.378(8) . ? C01H H01H 0.9500 . ? C01I H01I 0.9500 . ? C01I C01M 1.416(7) . ? C01I C023 1.365(8) . ? C01J C02H 1.421(7) . ? C01K H01K 0.9500 . ? C01K C01M 1.356(8) . ? C01M H01M 0.9500 . ? C01N H01N 0.9500 . ? C01N C01Z 1.393(8) . ? C01N C02E 1.355(7) . ? C01P C01Z 1.403(8) . ? C01P C02A 1.437(8) . ? C01P C02U 1.408(7) . ? C01Q C020 1.421(7) . ? C01Q C023 1.419(7) . ? C01R H01R 0.9500 . ? C01R C01U 1.368(7) . ? C01S C024 1.431(6) . ? C01S C025 1.413(6) . ? C01T C02R 1.425(7) . ? C01U H01U 0.9500 . ? C01V C021 1.420(7) . ? C01V C02M 1.415(6) . ? C01W C027 1.407(7) . ? C01W C02V 1.421(7) . ? C01Z C02D 1.444(9) . ? C020 H020 0.9500 . ? C021 H021 0.9500 . ? C021 C032 1.362(9) . ? C022 H022 0.9500 . ? C022 C025 1.358(8) . ? C022 C02X 1.413(8) . ? C023 H023 0.9500 . ? C024 C02F 1.437(6) . ? C024 C02Z 1.405(8) . ? C025 H025 0.9500 . ? C026 H026 0.9500 . ? C026 C02C 1.404(9) . ? C027 H027 0.9500 . ? C028 H028 0.9500 . ? C028 C02P 1.377(7) . ? C029 C02P 1.419(7) . ? C029 C02Y 1.418(7) . ? C02A H02A 0.9500 . ? C02C H02C 0.9500 . ? C02C C02Y 1.354(9) . ? C02D H02D 0.9500 . ? C02D C02N 1.352(8) . ? C02E H02E 0.9500 . ? C02F H02F 0.9500 . ? C02G H02G 0.9500 . ? C02G C02S 1.398(8) . ? C02G C02V 1.365(8) . ? C02H C02I 1.414(7) . ? C02H C02L 1.428(7) . ? C02I H02I 0.9500 . ? C02J H02J 0.9500 . ? C02J C02M 1.418(6) . ? C02K H02K 0.9500 . ? C02K C02M 1.412(8) . ? C02K C033 1.379(9) . ? C02L H02L 0.9500 . ? C02L C02T 1.370(8) . ? C02N H02N 0.9500 . ? C02N C034 1.394(8) . ? C02O H02O 0.9500 . ? C02O C02W 1.361(9) . ? C02P H02P 0.9500 . ? C02Q H02Q 0.9500 . ? C02Q C02S 1.352(8) . ? C02R H02R 0.9500 . ? C02R C031 1.379(8) . ? C02S H02S 0.9500 . ? C02T H02T 0.9500 . ? C02T C030 1.397(8) . ? C02U H02U 0.9500 . ? C02U C034 1.373(9) . ? C02V H02V 0.9500 . ? C02W H02W 0.9500 . ? C02W C031 1.395(8) . ? C02X H02X 0.9500 . ? C02X C02Z 1.367(7) . ? C02Y H02Y 0.9500 . ? C02Z H02Z 0.9500 . ? C030 H030 0.9500 . ? C031 H031 0.9500 . ? C032 H032 0.9500 . ? C032 C033 1.419(8) . ? C033 H033 0.9500 . ? C034 H034 0.9500 . ? 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 N002 C00N C00U C01F -143.1(4) . . . . ? N002 C00N C00U C01H 32.2(6) . . . . ? N003 N00C C00L C00J -23.8(6) . . . . ? N003 N00C C00L C00N 152.3(4) . . . . ? N003 C01C C01O N009 167.4(4) . . . . ? N003 C01C C01O C015 -20.6(7) . . . . ? N004 C00J C00L N00C 168.2(4) . . . . ? N004 C00J C00L C00N -7.9(6) . . . . ? N004 C00J C00Y C00I -44.1(5) . . . . ? N004 C00J C00Y C028 126.8(4) . . . . ? N005 N008 C00H C00O 32.1(5) . . . . ? N005 N008 C00H C01A -147.7(3) . . . . ? N006 C00O C01E C02A 34.1(6) . . . . ? N006 C00O C01E C02E -141.5(4) . . . . ? N008 N005 C02B C00T 148.0(3) . . . . ? N008 N005 C02B C01D -32.0(5) . . . . ? N008 C00H C00O N006 -169.9(4) . . . . ? N008 C00H C00O C01E 15.1(7) . . . . ? N008 C00H C01A N007 168.7(4) . . . . ? N008 C00H C01A C017 -12.0(7) . . . . ? N00A C01D C01L C00P 141.1(4) . . . . ? N00A C01D C01L C018 -33.5(6) . . . . ? N00A C01D C02B N005 169.3(4) . . . . ? N00A C01D C02B C00T -10.6(6) . . . . ? N00C N003 C01C C019 151.9(4) . . . . ? N00C N003 C01C C01O -25.2(6) . . . . ? N00C C00L C00N N002 -166.1(4) . . . . ? N00C C00L C00N C00U 15.7(6) . . . . ? N00D C019 C01C N003 -166.1(4) . . . . ? N00D C019 C01C C01O 11.3(6) . . . . ? N00E C00T C012 C00S 25.3(6) . . . . ? N00E C00T C012 C016 -149.2(4) . . . . ? N00E C00T C02B N005 -167.9(4) . . . . ? N00E C00T C02B C01D 12.1(6) . . . . ? C00G N002 C00N C00L -4.2(6) . . . . ? C00G N002 C00N C00U 174.1(4) . . . . ? C00G N004 C00J C00L -0.7(6) . . . . ? C00G N004 C00J C00Y -173.0(4) . . . . ? C00H C00O C01E C02A -150.6(4) . . . . ? C00H C00O C01E C02E 33.8(7) . . . . ? C00I C00K C01G C026 178.8(4) . . . . ? C00I C00K C029 C02P -0.5(6) . . . . ? C00I C00K C029 C02Y -180.0(4) . . . . ? C00I C00Y C028 C02P 0.7(6) . . . . ? C00J N004 C00G N001 -177.6(4) . . . . ? C00J N004 C00G N002 8.1(7) . . . . ? C00J C00L C00N N002 10.4(6) . . . . ? C00J C00L C00N C00U -167.7(4) . . . . ? C00J C00Y C028 C02P -170.2(4) . . . . ? C00K C00I C00Y C00J 169.0(4) . . . . ? C00K C00I C00Y C028 -1.8(6) . . . . ? C00K C01G C026 C02C 0.7(7) . . . . ? C00K C029 C02P C028 -0.6(6) . . . . ? C00K C029 C02Y C02C 1.6(7) . . . . ? C00L C00J C00Y C00I 143.8(4) . . . . ? C00L C00J C00Y C028 -45.3(6) . . . . ? C00L C00N C00U C01F 35.1(6) . . . . ? C00L C00N C00U C01H -149.6(4) . . . . ? C00N N002 C00G N001 -179.9(4) . . . . ? C00N N002 C00G N004 -5.6(6) . . . . ? C00N C00U C01F C020 176.7(4) . . . . ? C00N C00U C01H C013 -179.2(4) . . . . ? C00O N006 C01X N007 -12.2(6) . . . . ? C00O N006 C01X N00B 169.4(4) . . . . ? C00O C00H C01A N007 -11.2(6) . . . . ? C00O C00H C01A C017 168.2(4) . . . . ? C00O C01E C02A C01P -177.0(4) . . . . ? C00O C01E C02E C01N 176.4(4) . . . . ? C00Q N00A C01D C01L -175.5(4) . . . . ? C00Q N00A C01D C02B -0.2(6) . . . . ? C00Q N00E C00T C012 177.3(4) . . . . ? C00Q N00E C00T C02B -2.4(6) . . . . ? C00R C00V C015 C01O -169.9(4) . . . . ? C00R C00V C015 C02I -0.2(6) . . . . ? C00R C01J C02H C02I 0.7(6) . . . . ? C00R C01J C02H C02L 177.7(4) . . . . ? C00S C00X C01W C027 -4.2(7) . . . . ? C00S C00X C01W C02V 175.5(5) . . . . ? C00S C00X C02Q C02S -175.1(5) . . . . ? C00S C012 C016 C027 -2.5(6) . . . . ? C00T N00E C00Q N00A -10.0(7) . . . . ? C00T N00E C00Q N00F 170.2(4) . . . . ? C00T C012 C016 C027 171.9(4) . . . . ? C00U C01F C020 C01Q 1.8(7) . . . . ? C00V C00R C01J C01B 177.1(4) . . . . ? C00V C00R C01J C02H -1.9(6) . . . . ? C00V C015 C01O N009 127.0(4) . . . . ? C00V C015 C01O C01C -45.5(6) . . . . ? C00V C015 C02I C02H -1.0(6) . . . . ? C00W C00Z C019 N00D 35.2(5) . . . . ? C00W C00Z C019 C01C -146.9(4) . . . . ? C00W C00Z C01U C01R -0.4(6) . . . . ? C00W C01T C02R C031 179.0(5) . . . . ? C00X C00S C012 C00T -171.9(4) . . . . ? C00X C00S C012 C016 2.8(7) . . . . ? C00X C01W C027 C016 4.5(7) . . . . ? C00X C01W C02V C02G 0.8(8) . . . . ? C00X C02Q C02S C02G -1.4(10) . . . . ? C00Y C00I C00K C01G -177.0(4) . . . . ? C00Y C00I C00K C029 1.7(6) . . . . ? C00Y C00J C00L N00C -20.3(7) . . . . ? C00Y C00J C00L C00N 163.5(4) . . . . ? C00Y C028 C02P C029 0.6(6) . . . . ? C00Z C00W C01T C014 2.4(7) . . . . ? C00Z C00W C01T C02R -176.8(4) . . . . ? C00Z C019 C01C N003 16.2(6) . . . . ? C00Z C019 C01C C01O -166.4(4) . . . . ? C010 C011 C01V C021 175.8(5) . . . . ? C010 C011 C01V C02M -3.4(7) . . . . ? C010 C017 C01A N007 147.8(4) . . . . ? C010 C017 C01A C00H -31.6(7) . . . . ? C010 C017 C02J C02M -2.2(7) . . . . ? C011 C010 C017 C01A -172.0(4) . . . . ? C011 C010 C017 C02J 3.2(6) . . . . ? C011 C01V C021 C032 178.8(6) . . . . ? C011 C01V C02M C02J 4.3(7) . . . . ? C011 C01V C02M C02K -178.0(5) . . . . ? C012 C00S C00X C01W 0.6(7) . . . . ? C012 C00S C00X C02Q -180.0(5) . . . . ? C012 C00T C02B N005 12.5(7) . . . . ? C012 C00T C02B C01D -167.6(4) . . . . ? C012 C016 C027 C01W -1.2(7) . . . . ? C013 C01K C01M C01I 1.7(8) . . . . ? C013 C01Q C020 C01F -2.4(7) . . . . ? C013 C01Q C023 C01I 0.9(7) . . . . ? C014 C01R C01U C00Z 2.4(7) . . . . ? C014 C01T C02R C031 -0.2(8) . . . . ? C014 C02O C02W C031 -1.5(9) . . . . ? C017 C010 C011 C01V -0.4(6) . . . . ? C017 C02J C02M C01V -1.5(7) . . . . ? C017 C02J C02M C02K -179.2(5) . . . . ? C018 C01S C024 C02F -0.9(6) . . . . ? C018 C01S C024 C02Z 179.3(4) . . . . ? C018 C01S C025 C022 -179.9(5) . . . . ? C019 N00D C01Y N009 -4.1(6) . . . . ? C019 N00D C01Y N00M 178.0(4) . . . . ? C019 C00Z C01U C01R 177.4(4) . . . . ? C019 C01C C01O N009 -9.7(6) . . . . ? C019 C01C C01O C015 162.3(4) . . . . ? C01A N007 C01X N006 11.0(7) . . . . ? C01A N007 C01X N00B -170.5(4) . . . . ? C01A C00H C00O N006 10.0(6) . . . . ? C01A C00H C00O C01E -165.0(4) . . . . ? C01A C017 C02J C02M 173.2(4) . . . . ? C01B C01J C02H C02I -178.3(4) . . . . ? C01B C01J C02H C02L -1.3(6) . . . . ? C01C N003 N00C C00L -176.3(2) . . . . ? C01D N00A C00Q N00E 11.3(7) . . . . ? C01D N00A C00Q N00F -168.9(4) . . . . ? C01F C00U C01H C013 -3.8(6) . . . . ? C01G C00K C029 C02P 178.3(4) . . . . ? C01G C00K C029 C02Y -1.2(6) . . . . ? C01G C026 C02C C02Y -0.3(8) . . . . ? C01H C00U C01F C020 1.3(6) . . . . ? C01H C013 C01K C01M 177.8(5) . . . . ? C01H C013 C01Q C020 0.1(6) . . . . ? C01H C013 C01Q C023 -179.2(4) . . . . ? C01J C00R C00V C015 1.6(6) . . . . ? C01J C01B C030 C02T 0.9(8) . . . . ? C01J C02H C02I C015 0.7(6) . . . . ? C01J C02H C02L C02T 0.1(6) . . . . ? C01K C013 C01H C00U -175.4(4) . . . . ? C01K C013 C01Q C020 178.6(4) . . . . ? C01K C013 C01Q C023 -0.7(6) . . . . ? C01L C00P C02F C024 -0.9(7) . . . . ? C01L C018 C01S C024 -0.3(6) . . . . ? C01L C018 C01S C025 179.6(4) . . . . ? C01L C01D C02B N005 -15.9(7) . . . . ? C01L C01D C02B C00T 164.2(4) . . . . ? C01M C01I C023 C01Q 0.2(8) . . . . ? C01N C01Z C02D C02N 178.3(5) . . . . ? C01O N009 C01Y N00D 5.6(6) . . . . ? C01O N009 C01Y N00M -176.5(4) . . . . ? C01O C015 C02I C02H 168.7(4) . . . . ? C01P C01Z C02D C02N -0.6(8) . . . . ? C01P C02U C034 C02N -1.8(9) . . . . ? C01Q C013 C01H C00U 3.1(6) . . . . ? C01Q C013 C01K C01M -0.6(7) . . . . ? C01R C014 C01T C00W -0.5(6) . . . . ? C01R C014 C01T C02R 178.7(4) . . . . ? C01R C014 C02O C02W -177.9(5) . . . . ? C01S C018 C01L C00P 1.0(6) . . . . ? C01S C018 C01L C01D 175.8(4) . . . . ? C01S C024 C02F C00P 1.5(7) . . . . ? C01S C024 C02Z C02X 1.6(8) . . . . ? C01T C00W C00Z C019 -179.9(4) . . . . ? C01T C00W C00Z C01U -2.0(6) . . . . ? C01T C014 C01R C01U -1.9(7) . . . . ? C01T C014 C02O C02W 2.1(7) . . . . ? C01T C02R C031 C02W 0.8(9) . . . . ? C01U C00Z C019 N00D -142.6(4) . . . . ? C01U C00Z C019 C01C 35.2(6) . . . . ? C01V C021 C032 C033 0.0(11) . . . . ? C01W C00X C02Q C02S 4.3(8) . . . . ? C01X N006 C00O C00H 0.8(6) . . . . ? C01X N006 C00O C01E 176.3(4) . . . . ? C01X N007 C01A C00H 1.4(6) . . . . ? C01X N007 C01A C017 -178.0(4) . . . . ? C01Y N009 C01O C015 -171.0(4) . . . . ? C01Y N009 C01O C01C 1.9(6) . . . . ? C01Y N00D C019 C00Z 173.1(4) . . . . ? C01Y N00D C019 C01C -4.8(6) . . . . ? C01Z C01N C02E C01E 1.0(7) . . . . ? C01Z C01P C02A C01E -0.1(7) . . . . ? C01Z C01P C02U C034 1.5(8) . . . . ? C01Z C02D C02N C034 0.2(9) . . . . ? C020 C01Q C023 C01I -178.3(5) . . . . ? C021 C01V C02M C02J -174.9(5) . . . . ? C021 C01V C02M C02K 2.8(8) . . . . ? C021 C032 C033 C02K 1.3(12) . . . . ? C022 C02X C02Z C024 -2.0(9) . . . . ? C023 C01I C01M C01K -1.5(8) . . . . ? C023 C01Q C020 C01F 176.8(4) . . . . ? C024 C01S C025 C022 0.1(7) . . . . ? C025 C01S C024 C02F 179.2(4) . . . . ? C025 C01S C024 C02Z -0.6(7) . . . . ? C025 C022 C02X C02Z 1.4(9) . . . . ? C026 C02C C02Y C029 -0.9(8) . . . . ? C027 C01W C02V C02G -179.5(6) . . . . ? C029 C00K C01G C026 0.0(7) . . . . ? C02A C01E C02E C01N 0.8(7) . . . . ? C02A C01P C01Z C01N 1.9(7) . . . . ? C02A C01P C01Z C02D -179.2(4) . . . . ? C02A C01P C02U C034 -179.6(5) . . . . ? C02B N005 N008 C00H -179.9(5) . . . . ? C02B C00T C012 C00S -155.0(5) . . . . ? C02B C00T C012 C016 30.5(7) . . . . ? C02B C01D C01L C00P -33.9(6) . . . . ? C02B C01D C01L C018 151.4(4) . . . . ? C02D C02N C034 C02U 1.0(9) . . . . ? C02E C01E C02A C01P -1.3(7) . . . . ? C02E C01N C01Z C01P -2.4(7) . . . . ? C02E C01N C01Z C02D 178.8(5) . . . . ? C02F C00P C01L C018 -0.4(6) . . . . ? C02F C00P C01L C01D -175.1(4) . . . . ? C02F C024 C02Z C02X -178.2(5) . . . . ? C02H C02L C02T C030 1.7(7) . . . . ? C02I C015 C01O N009 -42.6(6) . . . . ? C02I C015 C01O C01C 144.9(4) . . . . ? C02I C02H C02L C02T 177.0(4) . . . . ? C02J C017 C01A N007 -27.5(6) . . . . ? C02J C017 C01A C00H 153.1(5) . . . . ? C02L C02H C02I C015 -176.2(4) . . . . ? C02L C02T C030 C01B -2.2(8) . . . . ? C02M C01V C021 C032 -2.0(9) . . . . ? C02M C02K C033 C032 -0.4(11) . . . . ? C02O C014 C01R C01U 178.0(4) . . . . ? C02O C014 C01T C00W 179.6(4) . . . . ? C02O C014 C01T C02R -1.2(7) . . . . ? C02O C02W C031 C02R 0.0(9) . . . . ? C02P C029 C02Y C02C -177.8(5) . . . . ? C02Q C00X C01W C027 176.4(5) . . . . ? C02Q C00X C01W C02V -3.9(7) . . . . ? C02S C02G C02V C01W 2.1(10) . . . . ? C02U C01P C01Z C01N -179.1(5) . . . . ? C02U C01P C01Z C02D -0.3(7) . . . . ? C02U C01P C02A C01E -179.0(5) . . . . ? C02V C01W C027 C016 -175.2(5) . . . . ? C02V C02G C02S C02Q -1.9(11) . . . . ? C02X C022 C025 C01S -0.4(8) . . . . ? C02Y C029 C02P C028 178.8(4) . . . . ? C02Z C024 C02F C00P -178.7(5) . . . . ? C030 C01B C01J C00R -178.2(4) . . . . ? C030 C01B C01J C02H 0.8(7) . . . . ? C033 C02K C02M C01V -1.6(9) . . . . ? C033 C02K C02M C02J 176.0(6) . . . . ?