#------------------------------------------------------------------------------ #$Date: 2024-09-28 01:53:41 +0300 (Sat, 28 Sep 2024) $ #$Revision: 294930 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572712.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_1572712 _journal_paper_doi 10.1039/D4DT02179G _chemical_formula_sum 'C49 H53 N2 O6 Y' _chemical_formula_weight 854.84 _space_group_crystal_system hexagonal _space_group_IT_number 170 _space_group_name_Hall 'P 65' _space_group_name_H-M_alt 'P 65' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-04-01 deposited with the CCDC. 2024-09-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 12.3509(2) _cell_length_b 12.3509(2) _cell_length_c 51.4803(16) _cell_measurement_reflns_used 7638 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 22.88 _cell_measurement_theta_min 2.24 _cell_volume 6800.9(3) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 300(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'CCD area detector' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_av_unetI/netI 0.0837 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 60 _diffrn_reflns_limit_l_min -57 _diffrn_reflns_number 23392 _diffrn_reflns_point_group_measured_fraction_full 0.966 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 24.733 _diffrn_reflns_theta_max 24.733 _diffrn_reflns_theta_min 1.945 _exptl_absorpt_coefficient_mu 1.335 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.252 _exptl_crystal_description block _exptl_crystal_F_000 2688 _refine_diff_density_max 0.556 _refine_diff_density_min -0.570 _refine_diff_density_rms 0.122 _refine_ls_abs_structure_details ; Flack x determined using 2220 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.017(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 532 _refine_ls_number_reflns 7512 _refine_ls_number_restraints 69 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0700 _refine_ls_R_factor_gt 0.0519 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1294 _refine_ls_wR_factor_ref 0.1379 _reflns_Friedel_coverage 0.925 _reflns_Friedel_fraction_full 0.940 _reflns_Friedel_fraction_max 0.940 _reflns_number_gt 5962 _reflns_number_total 7512 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt02179g2.cif _cod_data_source_block qyy18-1 _cod_database_code 1572712 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL qyy18-1_a.res in P6(5) qyy18-1.res created by SHELXL-2018/3 at 11:29:36 on 20-Oct-2021 REM Old TITL QYY18-1 in P6(5) REM SHELXT solution in P6(5): R1 0.094, Rweak 0.034, Alpha 0.008 REM 2.050 for 38 systematic absences, Orientation as input REM Flack x = 0.003 ( 0.005 ) from 2351 Parsons' quotients REM Formula found by SHELXT: C45 N6 O6 Y CELL 0.71073 12.3509 12.3509 51.4803 90 90 120 ZERR 6 0.0002 0.0002 0.0016 0 0 0 LATT -1 SYMM -Y,+X-Y,0.667+Z SYMM +Y-X,-X,0.333+Z SYMM -X,-Y,0.5+Z SYMM +Y,-X+Y,0.167+Z SYMM -Y+X,+X,0.833+Z SFAC C H N O Y UNIT 294 318 12 36 6 ISOR 0.001 0.002 C20 C19 C21 C22 C23 DELU 0.0002 0.0001 C20 C21 ISOR 0.001 0.002 C46 C45 C47 C48 C49 DELU 0.0002 0.0001 C19 C20 DELU 0.0002 0.0001 C20 C23 DELU 0.0002 0.0001 C20 C22 DELU 0.0002 0.0001 C46 C47 DELU 0.0002 0.0001 C46 C48 DELU 0.0002 0.0001 C46 C49 DELU 0.0002 0.0001 C45 C46 L.S. 30 PLAN 10 TEMP 26.85 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.080700 FVAR 0.56228 C1 1 0.715721 0.899888 0.530973 11.00000 0.05006 0.05811 = 0.05246 0.00265 0.00380 0.02750 AFIX 43 H1 2 0.688012 0.877474 0.513974 11.00000 -1.20000 AFIX 0 C2 1 0.676580 0.969034 0.544131 11.00000 0.06505 0.05846 = 0.07637 0.01477 0.01624 0.03993 AFIX 43 H2 2 0.623420 0.993102 0.536601 11.00000 -1.20000 AFIX 0 C3 1 0.720576 1.002853 0.569906 11.00000 0.08738 0.06259 = 0.07330 -0.01566 0.00659 0.04404 AFIX 43 H3 2 0.698521 1.052633 0.579525 11.00000 -1.20000 AFIX 0 C4 1 0.793966 0.963369 0.580512 11.00000 0.07311 0.06116 = 0.05299 -0.00862 0.00666 0.03550 AFIX 43 H4 2 0.820469 0.982825 0.597652 11.00000 -1.20000 AFIX 0 C5 1 0.829769 0.893171 0.565575 11.00000 0.04897 0.04566 = 0.03927 -0.00298 0.00708 0.02081 C6 1 0.907798 0.843026 0.576161 11.00000 0.04991 0.04766 = 0.03513 0.00228 0.00774 0.02187 C7 1 0.946864 0.860151 0.601983 11.00000 0.07656 0.08276 = 0.03708 -0.01158 -0.00669 0.03661 AFIX 43 H7 2 0.930233 0.909977 0.612930 11.00000 -1.20000 AFIX 0 C8 1 1.009785 0.803143 0.611078 11.00000 0.09028 0.12122 = 0.03972 -0.00597 -0.01231 0.05770 AFIX 43 H8 2 1.036170 0.813628 0.628280 11.00000 -1.20000 AFIX 0 C9 1 1.033625 0.730488 0.594650 11.00000 0.09109 0.10783 = 0.05151 0.00343 -0.01619 0.06135 AFIX 43 H9 2 1.073961 0.688579 0.600508 11.00000 -1.20000 AFIX 0 C10 1 0.996306 0.721395 0.569348 11.00000 0.07648 0.08482 = 0.05009 0.00326 -0.00146 0.05145 AFIX 43 H10 2 1.015422 0.674657 0.558027 11.00000 -1.20000 AFIX 0 C11 1 0.908569 1.022535 0.481194 11.00000 0.05906 0.05043 = 0.03982 0.00801 0.01197 0.02988 C12 1 0.837794 1.058210 0.462917 11.00000 0.08963 0.07173 = 0.04672 0.00712 0.00409 0.05538 C13 1 0.721134 0.968148 0.454842 11.00000 0.08655 0.10630 = 0.05288 0.00847 -0.00399 0.05659 AFIX 43 H13 2 0.688108 0.885359 0.459983 11.00000 -1.20000 AFIX 0 C14 1 0.652304 1.003824 0.438563 11.00000 0.11570 0.16866 = 0.07731 0.00387 -0.01593 0.09816 AFIX 43 H14 2 0.572321 0.943906 0.433336 11.00000 -1.20000 AFIX 0 C15 1 0.699382 1.121288 0.430541 11.00000 0.23442 0.22436 = 0.05382 0.02971 0.00859 0.19485 AFIX 43 H15 2 0.651722 1.142702 0.420031 11.00000 -1.20000 AFIX 0 C16 1 0.818485 1.211514 0.437722 11.00000 0.18945 0.15184 = 0.07399 0.02194 0.01121 0.13628 AFIX 43 H16 2 0.852996 1.292939 0.431565 11.00000 -1.20000 AFIX 0 C17 1 0.884179 1.179344 0.453894 11.00000 0.14510 0.08252 = 0.06378 0.01638 0.01301 0.07495 AFIX 43 H17 2 0.963447 1.240783 0.459160 11.00000 -1.20000 AFIX 0 C18 1 1.005509 1.114954 0.496385 11.00000 0.07734 0.03851 = 0.07328 -0.00362 -0.00631 0.01601 AFIX 43 H18 2 1.025138 1.197633 0.494356 11.00000 -1.20000 AFIX 0 C19 1 1.073661 1.088142 0.514389 11.00000 0.07064 0.06947 = 0.07009 0.00215 0.00437 0.03769 C20 1 1.186561 1.196991 0.528543 11.00000 0.08277 0.08386 = 0.08315 -0.00482 -0.00587 0.03591 C21 1 1.299028 1.215064 0.514024 11.00000 0.10178 0.11952 = 0.11241 -0.00929 0.01163 0.05162 AFIX 137 H21A 2 1.281757 1.137291 0.506295 11.00000 -1.50000 H21B 2 1.368280 1.243017 0.525777 11.00000 -1.50000 H21C 2 1.319380 1.276508 0.500660 11.00000 -1.50000 AFIX 0 C22 1 1.194198 1.152330 0.556151 11.00000 0.10644 0.10220 = 0.09204 0.00501 -0.01070 0.04625 AFIX 137 H22A 2 1.116397 1.125115 0.565015 11.00000 -1.50000 H22B 2 1.260550 1.219987 0.565598 11.00000 -1.50000 H22C 2 1.210393 1.084127 0.555000 11.00000 -1.50000 AFIX 0 C23 1 1.178491 1.310904 0.531045 11.00000 0.12054 0.10138 = 0.12200 -0.00487 -0.00581 0.06229 AFIX 137 H23A 2 1.163123 1.334661 0.514293 11.00000 -1.50000 H23B 2 1.255730 1.377025 0.537877 11.00000 -1.50000 H23C 2 1.111331 1.295673 0.542606 11.00000 -1.50000 AFIX 0 C24 1 1.007457 0.676111 0.463504 11.00000 0.04922 0.05080 = 0.03725 -0.00457 -0.00095 0.02633 C25 1 0.973970 0.610618 0.437282 11.00000 0.05587 0.04894 = 0.03553 -0.00104 -0.00009 0.02935 C26 1 0.852326 0.541684 0.430365 11.00000 0.06767 0.06186 = 0.03696 -0.00526 -0.00735 0.03725 AFIX 43 H26 2 0.790833 0.534269 0.441845 11.00000 -1.20000 AFIX 0 C27 1 0.817120 0.481209 0.406241 11.00000 0.06913 0.06272 = 0.04678 -0.01379 -0.01402 0.03393 AFIX 43 H27 2 0.733154 0.430913 0.401996 11.00000 -1.20000 AFIX 0 C28 1 0.908194 0.497485 0.389129 11.00000 0.09382 0.06854 = 0.04031 -0.01442 -0.01327 0.05023 AFIX 43 H28 2 0.885638 0.459146 0.372935 11.00000 -1.20000 AFIX 0 C29 1 1.031608 0.568739 0.395239 11.00000 0.09074 0.08260 = 0.03884 -0.00547 0.01296 0.04785 AFIX 43 H29 2 1.092284 0.579580 0.383175 11.00000 -1.20000 AFIX 0 C30 1 1.066909 0.625241 0.419486 11.00000 0.06180 0.07681 = 0.03540 -0.00293 0.00500 0.03758 AFIX 43 H30 2 1.151016 0.672207 0.423911 11.00000 -1.20000 AFIX 0 C31 1 1.117384 0.700190 0.475673 11.00000 0.06206 0.09144 = 0.04462 -0.01766 -0.01187 0.04995 AFIX 43 H31 2 1.169812 0.678085 0.467111 11.00000 -1.20000 AFIX 0 C32 1 1.153643 0.756100 0.500202 11.00000 0.06022 0.06574 = 0.04970 -0.00605 -0.00876 0.03761 C33 1 1.282400 0.786711 0.510833 11.00000 0.06221 0.12807 = 0.05028 -0.02210 -0.01437 0.06194 C34 1 1.304286 0.852166 0.537268 11.00000 0.08225 0.22406 = 0.09075 -0.07906 -0.04575 0.09052 AFIX 137 H34A 2 1.312409 0.932995 0.534883 11.00000 -1.50000 H34B 2 1.379423 0.861675 0.544931 11.00000 -1.50000 H34C 2 1.234703 0.802731 0.548510 11.00000 -1.50000 AFIX 0 C35 1 1.385121 0.869144 0.490575 11.00000 0.05891 0.18870 = 0.10684 -0.01790 -0.01811 0.05144 AFIX 137 H35A 2 1.359616 0.832923 0.473606 11.00000 -1.50000 H35B 2 1.462457 0.873257 0.495139 11.00000 -1.50000 H35C 2 1.396394 0.951892 0.490536 11.00000 -1.50000 AFIX 0 C36 1 1.287103 0.668890 0.514967 11.00000 0.16428 0.21796 = 0.10470 -0.03313 -0.05996 0.14885 AFIX 137 H36A 2 1.233241 0.622664 0.529147 11.00000 -1.50000 H36B 2 1.371275 0.689622 0.518922 11.00000 -1.50000 H36C 2 1.259802 0.618992 0.499477 11.00000 -1.50000 AFIX 0 C37 1 0.656038 0.453225 0.495449 11.00000 0.05738 0.04332 = 0.05521 -0.00787 -0.00297 0.02103 AFIX 43 H37 2 0.606218 0.374452 0.488223 11.00000 -1.20000 AFIX 0 C38 1 0.632013 0.547618 0.488377 11.00000 0.04927 0.04542 = 0.04109 -0.00059 0.00367 0.02265 C39 1 0.529201 0.519123 0.469526 11.00000 0.04358 0.05144 = 0.04434 -0.00367 0.00158 0.01419 C40 1 0.484653 0.600646 0.466917 11.00000 0.07669 0.08842 = 0.07979 -0.02480 -0.02416 0.05198 AFIX 43 H40 2 0.518901 0.672455 0.477095 11.00000 -1.20000 AFIX 0 C41 1 0.392035 0.579317 0.449898 11.00000 0.11180 0.13543 = 0.09703 -0.04418 -0.05144 0.08623 AFIX 43 H41 2 0.364047 0.636330 0.448373 11.00000 -1.20000 AFIX 0 C42 1 0.339187 0.471316 0.434722 11.00000 0.08865 0.12725 = 0.08368 -0.02301 -0.03659 0.05448 AFIX 43 H42 2 0.272239 0.453533 0.423827 11.00000 -1.20000 AFIX 0 C43 1 0.384042 0.394348 0.435802 11.00000 0.12166 0.09158 = 0.06393 -0.02794 -0.03769 0.04148 AFIX 43 H43 2 0.351227 0.324704 0.424997 11.00000 -1.20000 AFIX 0 C44 1 0.479073 0.416203 0.452793 11.00000 0.10080 0.06146 = 0.07527 -0.01885 -0.02230 0.03813 AFIX 43 H44 2 0.510364 0.361610 0.453134 11.00000 -1.20000 AFIX 0 C45 1 0.751009 0.468738 0.512871 11.00000 0.06549 0.06866 = 0.06396 -0.00269 0.00275 0.03079 C46 1 0.765488 0.355925 0.520452 11.00000 0.09623 0.08626 = 0.09693 0.00627 -0.00424 0.05084 C47 1 0.684070 0.236444 0.504732 11.00000 0.11426 0.09916 = 0.10926 -0.00774 -0.00451 0.05126 AFIX 137 H47A 2 0.597587 0.212056 0.506832 11.00000 -1.50000 H47B 2 0.697482 0.170645 0.510847 11.00000 -1.50000 H47C 2 0.706260 0.251964 0.486695 11.00000 -1.50000 AFIX 0 C48 1 0.896215 0.387067 0.515004 11.00000 0.10402 0.12057 = 0.12565 -0.00102 0.00579 0.06294 AFIX 137 H48A 2 0.913754 0.405110 0.496852 11.00000 -1.50000 H48B 2 0.906382 0.317354 0.519615 11.00000 -1.50000 H48C 2 0.952879 0.458838 0.525030 11.00000 -1.50000 AFIX 0 C49 1 0.749428 0.337438 0.548535 11.00000 0.11993 0.11192 = 0.09751 0.00675 0.00143 0.05537 AFIX 137 H49A 2 0.784594 0.417176 0.557020 11.00000 -1.50000 H49B 2 0.791176 0.294112 0.554474 11.00000 -1.50000 H49C 2 0.661965 0.288882 0.552557 11.00000 -1.50000 AFIX 0 N1 3 0.934263 0.775262 0.559873 11.00000 0.05788 0.06351 = 0.03224 -0.00231 -0.00232 0.03673 N2 3 0.791691 0.861356 0.540714 11.00000 0.03964 0.04565 = 0.03911 -0.00162 0.00334 0.02084 O1 4 0.872545 0.906850 0.482436 11.00000 0.06068 0.04469 = 0.03584 0.00325 -0.00076 0.02605 O2 4 1.052081 0.980630 0.519594 11.00000 0.05539 0.04998 = 0.05933 0.00036 -0.00577 0.02289 O3 4 1.087480 0.782720 0.513750 11.00000 0.05190 0.08194 = 0.04269 -0.01842 -0.01190 0.04217 O4 4 0.927752 0.702678 0.472181 11.00000 0.04930 0.05993 = 0.03693 -0.01126 -0.00477 0.03160 O5 4 0.828160 0.571371 0.522626 11.00000 0.06258 0.04373 = 0.05471 0.00071 -0.01008 0.02849 O6 4 0.692678 0.659571 0.496796 11.00000 0.04890 0.04524 = 0.04715 -0.00530 -0.00323 0.02414 Y1 5 0.898002 0.776116 0.510960 11.00000 0.04288 0.04279 = 0.03090 -0.00339 -0.00228 0.02375 HKLF 4 REM qyy18-1_a.res in P6(5) REM wR2 = 0.137941, GooF = S = 1.00069, Restrained GooF = 1.05257 for all data REM R1 = 0.051869 for 5962 Fo > 4sig(Fo) and 0.070047 for all 7512 data REM 532 parameters refined using 69 restraints END WGHT 0.0827 0.0000 REM Highest difference peak 0.556, deepest hole -0.570, 1-sigma level 0.122 Q1 1 1.2747 1.2738 0.5046 11.00000 0.05 0.56 Q2 1 0.6589 0.2944 0.5450 11.00000 0.05 0.50 Q3 1 1.2483 1.3214 0.5075 11.00000 0.05 0.43 Q4 1 1.0638 1.1013 0.5051 11.00000 0.05 0.41 Q5 1 0.6190 0.2432 0.5325 11.00000 0.05 0.41 Q6 1 1.3083 1.1237 0.5318 11.00000 0.05 0.39 Q7 1 1.3189 1.1518 0.5224 11.00000 0.05 0.37 Q8 1 1.2651 1.1365 0.5419 11.00000 0.05 0.35 Q9 1 1.1426 1.1912 0.5517 11.00000 0.05 0.34 Q10 1 1.1432 1.2708 0.5537 11.00000 0.05 0.33 ; _shelx_res_checksum 9666 _shelx_hkl_file ; 1 1 0 39.90 6.80 -1 2 0 23.60 7.70 2 0 0 111.99 11.00 0 -2 0 151.58 17.60 0 2 0 117.99 15.50 -2 0 0 108.59 10.90 -3 1 0 3298.27 273.27 1 2 0 3461.35 276.87 -2 3 0 3621.54 277.77 1 -3 0 3032.70 235.18 2 1 0 2800.82 231.38 -1 3 0 2849.61 234.68 -2 -1 0 2935.51 231.98 3 0 0 180.78 16.20 0 -3 0 128.99 21.80 -3 0 0 167.18 16.20 1 3 0 1241.78 102.19 -4 1 0 1159.28 96.39 -3 4 0 1223.78 102.59 -1 -3 0 1210.58 102.89 2 2 0 3081.79 249.88 -2 4 0 3107.69 253.27 -2 -2 0 3149.08 250.97 1 -4 0 60.19 16.40 3 1 0 69.69 10.60 -3 -1 0 67.09 11.60 -1 4 0 67.49 17.30 4 0 0 527.75 44.20 -4 4 0 502.35 49.70 0 -4 0 524.05 53.19 -4 0 0 529.55 44.60 0 4 0 534.05 52.19 1 4 0 8.50 13.50 -5 1 0 4.60 5.30 -1 -4 0 29.40 16.10 -5 2 0 3981.10 326.27 2 3 0 4149.88 330.77 -3 5 0 4236.98 334.17 3 2 0 47.60 11.70 -3 -2 0 58.49 14.60 -2 5 0 34.50 17.50 4 1 0 518.75 47.60 -4 -1 0 590.74 49.70 -1 5 0 540.65 56.79 -5 5 0 1800.92 145.99 0 -5 0 1754.02 149.29 5 0 0 1663.23 139.59 -5 0 0 1772.22 140.19 0 5 0 1690.73 148.09 1 5 0 233.78 33.90 -6 1 0 200.08 20.90 -5 6 0 212.48 32.10 -1 -5 0 207.08 33.20 -6 2 0 6233.48 476.95 -4 6 0 6122.19 485.85 -2 -4 0 5663.73 485.75 3 3 0 3923.91 306.87 -3 -3 0 3756.82 308.47 -3 6 0 3716.03 311.57 4 2 0 788.12 68.19 -4 -2 0 764.62 70.59 -2 6 0 806.82 77.09 -6 5 0 3245.38 267.17 5 1 0 3199.48 263.37 -1 6 0 3437.36 272.27 -5 -1 0 3299.77 264.87 -6 6 0 440.06 48.70 6 0 0 419.26 39.00 0 6 0 463.85 53.29 -6 0 0 433.26 40.30 1 6 0 54.69 23.50 -7 1 0 81.59 12.30 -6 7 0 84.79 24.80 -1 -6 0 105.99 29.90 -7 2 0 28.40 8.20 2 5 0 26.50 18.10 -2 -5 0 23.50 19.50 -5 7 0 67.69 23.90 3 4 0 2303.37 187.18 -7 3 0 2151.58 180.48 -4 7 0 2319.47 192.68 -3 -4 0 2275.47 188.88 4 3 0 847.72 76.69 -4 -3 0 880.61 80.19 -3 7 0 853.41 86.09 5 2 0 1361.66 116.19 -2 7 0 1391.86 127.59 -5 -2 0 1437.96 119.29 6 1 0 1337.87 113.69 -7 6 0 1366.06 119.29 -1 7 0 1527.65 126.49 -6 -1 0 1332.87 115.49 7 0 0 63.19 13.20 -7 7 0 64.09 23.10 0 7 0 88.89 27.90 -7 0 0 83.99 17.70 1 7 0 362.86 53.29 -8 1 0 450.65 40.50 -7 8 0 478.15 57.99 -8 2 0 193.98 20.70 2 6 0 188.38 33.30 -2 -6 0 228.08 38.50 -6 8 0 201.38 38.60 3 5 0 17.40 19.80 -8 3 0 -2.60 7.80 -5 8 0 -0.10 22.60 4 4 0 487.15 51.39 -8 4 0 422.06 42.20 -4 8 0 555.44 63.09 -4 -4 0 464.65 53.79 5 3 0 580.04 55.29 -3 8 0 532.25 67.99 -5 -3 0 540.25 58.69 6 2 0 232.28 29.30 -8 6 0 241.48 32.60 -2 8 0 270.17 52.59 -6 -2 0 224.08 31.50 -8 7 0 9.20 21.80 7 1 0 7.50 13.00 -7 -1 0 14.90 14.20 -1 8 0 2.20 26.90 -8 8 0 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39.70 39.40 0 -10 28 -1.50 44.60 1 9 -28 111.19 46.80 -1 -9 28 185.98 56.59 2 8 -28 136.49 46.30 -2 -8 28 212.38 52.79 3 7 -28 443.36 65.19 4 6 -28 160.58 41.70 -4 -6 28 76.99 39.10 5 5 -28 388.46 57.89 -5 -5 28 317.87 56.59 6 4 -28 91.19 37.60 -6 -4 28 5.00 32.70 7 3 -28 352.06 55.19 -7 -3 28 264.07 56.29 8 2 -28 80.09 37.20 -8 -2 28 80.79 35.20 9 1 -28 42.10 33.60 -9 -1 28 17.70 28.10 10 0 -28 92.79 37.50 0 10 28 30.00 42.20 -10 0 28 71.79 30.60 -11 1 28 89.19 32.60 1 10 28 117.49 52.39 -11 11 28 170.48 51.69 0 -11 28 187.28 63.09 1 10 -28 114.59 50.99 -1 -10 28 107.89 51.39 2 9 -28 144.39 52.59 -2 -9 28 197.78 58.59 3 8 -28 143.09 48.80 -3 -8 28 186.88 51.09 4 7 -28 39.30 39.50 -4 -7 28 9.50 38.80 5 6 -28 136.99 44.30 -5 -6 28 78.49 42.20 6 5 -28 -1.20 34.00 -6 -5 28 28.00 37.40 7 4 -28 322.87 56.29 -7 -4 28 477.05 66.39 8 3 -28 16.40 33.10 -8 -3 28 69.69 34.60 -3 11 28 63.69 47.60 9 2 -28 160.58 43.90 -9 -2 28 158.68 41.60 -2 11 28 144.49 55.29 10 1 -28 95.09 38.90 -10 -1 28 37.80 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777.72 70.79 5 -2 29 639.24 65.19 -2 -3 29 686.13 72.99 -3 5 29 622.74 73.29 -5 3 -29 1463.15 131.99 3 2 -29 1478.35 137.39 -2 5 29 1580.24 136.99 5 -3 29 1537.65 130.39 -3 -2 29 1643.94 137.89 4 1 -29 1074.19 99.09 5 -4 29 959.00 92.49 -4 -1 29 1082.19 98.99 5 0 -29 375.46 49.30 -5 5 -29 363.66 45.40 5 -5 29 332.97 45.10 -5 0 29 370.26 49.20 6 -1 -29 709.53 74.69 -5 6 -29 709.43 71.09 5 -6 29 586.84 69.79 -6 1 29 687.73 72.39 7 -2 -29 907.91 92.89 -5 7 -29 948.71 92.79 -7 2 29 953.10 92.79 5 -7 29 896.71 92.89 -5 8 -29 950.10 94.49 5 -8 29 854.01 95.59 5 -9 29 48.20 34.90 -9 4 29 57.49 30.30 -10 5 29 107.09 36.50 5 -10 29 129.49 46.40 5 5 29 129.99 38.80 -11 6 29 268.77 49.60 5 -11 29 284.67 62.69 6 5 29 245.78 47.80 6 4 29 90.69 31.20 4 -10 29 151.88 46.80 6 4 29 141.69 36.90 -10 6 29 124.49 36.90 -3 9 -29 140.99 39.10 6 3 29 73.09 30.10 6 3 29 65.69 26.30 -2 8 -29 210.68 46.40 2 -8 29 263.97 49.20 6 2 29 281.27 36.70 -8 6 29 271.07 46.00 -1 7 -29 130.99 39.40 1 -7 29 179.98 40.20 6 1 29 198.98 29.90 -7 6 29 195.78 40.90 0 6 -29 185.18 40.50 0 -6 29 271.37 45.60 6 0 29 182.48 28.50 -6 6 29 182.38 39.20 1 5 -29 696.33 75.69 -5 6 29 639.94 74.79 -1 -5 29 658.63 74.19 2 4 -29 151.58 34.30 -6 2 -29 149.99 24.20 -4 6 29 146.79 34.60 6 -2 29 130.99 23.80 -2 -4 29 158.98 34.40 3 3 -29 198.58 39.20 -6 3 -29 214.88 32.50 6 -3 29 276.17 32.30 -3 -3 29 297.87 43.30 4 2 -29 105.99 31.60 -6 4 -29 162.48 26.50 -4 -2 29 94.29 31.00 6 -4 29 72.09 21.70 5 1 -29 252.77 41.80 -6 5 -29 267.07 35.80 -5 -1 29 149.88 36.20 6 -5 29 221.58 50.49 6 0 -29 296.57 46.40 -6 6 -29 275.57 39.70 -6 0 29 238.58 42.10 6 -6 29 238.08 39.50 7 -1 -29 305.67 47.00 6 -7 29 265.37 42.40 -7 1 29 170.28 42.10 6 -8 29 309.57 50.89 -9 3 29 48.50 30.00 6 -9 29 71.99 37.10 4 6 29 384.16 61.39 -10 4 29 396.46 54.29 6 -10 29 359.76 62.29 6 -11 29 14.00 40.40 5 6 29 52.49 36.30 -11 5 29 104.19 35.50 -12 6 29 96.19 37.00 6 6 29 54.79 35.30 6 -12 29 84.99 47.30 7 5 29 142.19 37.10 -12 7 29 220.88 46.00 5 -12 29 259.27 63.69 7 5 29 155.98 39.30 7 4 29 -2.40 25.10 -11 7 29 4.60 34.80 4 -11 29 -34.00 41.00 7 4 29 10.20 30.20 -3 10 -29 72.39 38.90 7 3 29 72.99 26.70 7 3 29 56.79 28.30 3 -10 29 37.90 42.50 7 2 29 446.76 53.99 2 -9 29 388.76 65.79 7 2 29 426.46 49.50 -9 7 29 389.46 57.29 -1 8 -29 533.95 69.99 1 -8 29 547.15 71.39 7 1 29 531.95 54.89 -8 7 29 539.75 68.49 0 7 -29 166.08 42.90 -7 7 29 162.78 40.60 0 -7 29 247.48 47.20 7 0 29 225.98 28.60 1 6 -29 197.18 45.10 7 -1 29 270.97 31.50 -1 -6 29 255.17 46.70 -6 7 29 252.97 44.40 2 5 -29 848.92 89.69 7 -2 29 842.12 74.39 -7 3 -29 274.57 34.80 3 4 -29 278.57 46.00 7 -3 29 305.27 35.80 -3 -4 29 305.37 47.60 -7 4 -29 1016.60 103.39 4 3 -29 1122.79 113.79 -4 -3 29 1344.77 113.49 7 -4 29 1306.17 104.09 5 2 -29 129.59 36.40 -5 -2 29 126.59 31.40 7 -5 29 81.39 22.70 6 1 -29 164.08 38.30 7 -6 29 207.88 33.60 -6 -1 29 233.38 41.00 7 0 -29 221.78 41.40 -7 0 29 185.88 39.00 7 -7 29 215.78 38.60 8 -1 -29 162.78 39.00 7 -8 29 227.88 41.50 -8 1 29 261.77 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56 181.38 51.19 3 0 -56 43.40 40.40 0 3 56 24.70 40.70 -3 0 56 24.80 46.30 3 -4 56 111.89 47.20 -5 2 56 41.70 49.99 2 3 56 57.59 45.10 3 -5 56 -5.30 38.20 1 -5 56 89.19 46.50 -5 4 56 103.99 48.20 4 1 56 83.49 43.60 0 -4 56 216.38 57.49 -4 4 56 299.57 64.19 4 0 56 235.68 53.19 -1 -3 56 140.49 53.09 4 -1 56 71.79 43.00 -3 4 56 14.50 45.90 4 -2 56 147.59 46.70 -2 4 56 169.38 50.89 -2 -2 56 289.27 61.19 3 1 -56 57.29 49.00 -3 -1 56 69.39 48.30 -1 4 56 84.09 48.90 4 -3 56 153.28 46.10 4 0 -56 162.18 54.19 4 -4 56 146.69 46.30 -4 0 56 262.57 84.59 0 4 56 229.28 55.19 1 4 56 -3.10 40.00 -5 1 56 79.89 51.29 4 -5 56 10.70 39.40 -4 5 56 66.29 49.50 -1 -4 56 50.59 45.60 -2 -3 56 -14.20 46.30 5 -2 56 9.20 37.20 -3 5 56 -17.50 41.70 3 2 -56 41.30 45.50 -2 5 56 17.40 44.30 -3 -2 56 64.29 49.30 5 -3 56 14.70 35.60 4 1 -56 179.38 58.99 -1 5 56 89.09 49.99 5 -4 56 57.59 40.10 -4 -1 56 204.48 65.49 0 0 57 25.70 42.20 1 0 57 31.00 41.40 -1 1 57 28.40 42.40 0 -1 57 4.70 41.90 0 1 57 16.80 41.70 1 -1 57 -13.30 41.60 -1 0 57 -38.20 39.80 1 -2 57 5.60 40.50 1 1 57 -0.60 38.50 -2 1 57 5.30 43.20 -3 2 57 258.67 59.09 2 1 57 202.78 51.29 1 -3 57 160.48 53.39 -2 2 57 72.79 45.90 0 -2 57 109.49 49.90 2 0 57 66.29 50.19 -1 -1 57 35.80 47.60 -1 2 57 12.30 41.40 2 -1 57 2.90 40.70 0 2 57 188.38 51.69 2 -2 57 112.99 49.10 -2 0 57 118.29 52.89 -3 1 57 34.40 46.80 2 -3 57 -13.30 37.80 1 2 57 23.20 41.30 2 2 57 16.50 41.00 2 -4 57 -8.80 38.70 -4 2 57 9.00 43.50 1 -4 57 154.38 50.29 3 1 57 248.18 53.89 -4 3 57 167.08 55.19 3 0 57 493.25 71.59 0 -3 57 392.96 70.79 -3 3 57 439.56 73.19 -2 3 57 19.80 44.70 -1 -2 57 -15.60 40.20 3 -1 57 59.79 43.80 3 -2 57 187.48 49.70 -1 3 57 226.78 56.39 -2 -1 57 220.88 58.29 3 0 -57 462.15 73.39 3 -3 57 576.04 77.29 -3 0 57 409.26 74.39 0 3 57 486.25 78.49 -4 1 57 104.19 50.79 1 3 57 75.69 46.30 3 -4 57 16.60 38.40 0 -4 57 68.09 45.10 -4 4 57 112.19 51.99 4 0 57 57.29 42.50 -3 4 57 71.69 48.00 -1 -3 57 71.99 48.50 4 -1 57 105.59 46.80 4 -2 57 16.60 38.70 -2 4 57 50.39 45.50 -2 -2 57 53.49 49.80 3 1 -57 319.77 62.79 -3 -1 57 265.87 64.29 4 -3 57 222.28 52.49 -1 4 57 224.48 57.59 4 0 -57 80.39 48.50 4 -4 57 64.59 42.50 -4 0 57 90.89 51.79 0 0 58 21.30 44.70 -1 1 58 23.80 42.50 0 -1 58 91.49 47.90 1 0 58 65.69 44.70 1 -1 58 71.09 47.20 0 1 58 61.99 45.10 -1 0 58 88.99 47.50 -2 1 58 193.98 54.89 1 -2 58 154.58 53.49 1 1 58 135.39 49.30 -3 2 58 216.08 56.39 2 1 58 125.69 50.69 1 -3 58 205.88 55.89 0 -2 58 17.20 44.30 2 0 58 56.69 42.50 -2 2 58 73.09 47.90 -1 2 58 186.78 55.49 -1 -1 58 154.98 56.09 0 2 58 88.49 46.30 -2 0 58 23.60 46.60 1 2 58 252.07 61.39 -3 1 58 164.08 57.39 -4 2 58 217.78 55.89 2 2 58 209.98 53.89 2 -4 58 84.09 51.19 3 1 58 157.78 47.40 -4 3 58 131.69 51.49 1 -4 58 128.99 48.40 0 -3 58 77.39 48.20 3 0 58 75.89 45.40 -3 3 58 60.89 45.60 3 -1 58 238.48 57.09 -2 3 58 184.08 54.19 -1 -2 58 208.78 57.49 -2 -1 58 214.08 58.39 -1 3 58 108.79 50.29 3 -2 58 124.09 48.30 0 3 58 21.60 42.30 3 -3 58 18.10 39.70 -3 0 58 51.69 48.80 3 -4 58 121.29 49.40 -4 1 58 71.69 52.49 1 3 58 112.79 49.50 -3 4 58 104.59 51.89 4 -1 58 62.59 44.10 -1 -3 58 107.09 50.19 -2 -2 58 187.88 56.49 -2 4 58 94.39 50.59 4 -2 58 94.69 46.80 4 -3 58 157.08 48.60 -1 4 58 53.49 46.30 -3 -1 58 114.29 51.99 0 0 59 62.89 47.90 -1 1 59 191.88 55.79 0 -1 59 211.38 62.59 1 0 59 158.48 53.19 -1 0 59 158.18 56.69 1 -1 59 222.18 54.89 0 1 59 128.69 49.90 -2 1 59 10.60 46.20 1 -2 59 114.49 47.90 1 -3 59 6.90 44.30 2 1 59 38.80 43.10 -3 2 59 71.39 48.00 2 0 59 49.20 44.30 -2 2 59 137.19 53.19 0 -2 59 42.70 45.90 2 -1 59 86.09 49.20 -1 -1 59 108.89 50.49 -1 2 59 117.79 53.49 0 2 59 52.69 46.70 -2 0 59 123.99 52.59 2 -2 59 83.49 45.30 1 2 59 31.50 45.20 2 -3 59 43.60 42.90 -3 1 59 44.90 51.69 -2 3 59 17.60 42.90 3 -1 59 29.90 46.10 -1 -2 59 -7.90 46.10 3 -2 59 37.60 43.70 -2 -1 59 7.60 44.90 -1 3 59 -19.50 42.10 0 0 60 881.11 111.39 1 0 60 304.07 69.29 -1 1 60 301.57 64.99 0 -1 60 321.97 67.69 -1 0 60 265.77 65.89 0 1 60 349.07 63.69 -2 1 60 15.60 46.30 1 1 60 -30.40 39.50 -1 2 60 40.70 47.60 -1 -1 60 46.60 48.20 2 -1 60 40.70 48.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 37056 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' '-x, -y, z+1/2' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' 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 C1 C 0.7157(7) 0.8999(8) 0.53097(17) 0.053(2) Uani 1 1 d . . . . . H1 H 0.688012 0.877474 0.513974 0.064 Uiso 1 1 calc R U . . . C2 C 0.6766(8) 0.9690(8) 0.54413(19) 0.063(2) Uani 1 1 d . . . . . H2 H 0.623420 0.993102 0.536601 0.075 Uiso 1 1 calc R U . . . C3 C 0.7206(10) 1.0029(9) 0.5699(2) 0.072(3) Uani 1 1 d . . . . . H3 H 0.698521 1.052633 0.579525 0.086 Uiso 1 1 calc R U . . . C4 C 0.7940(9) 0.9634(9) 0.58051(18) 0.062(2) Uani 1 1 d . . . . . H4 H 0.820469 0.982825 0.597652 0.074 Uiso 1 1 calc R U . . . C5 C 0.8298(7) 0.8932(7) 0.56558(14) 0.0459(18) Uani 1 1 d . . . . . C6 C 0.9078(7) 0.8430(7) 0.57616(14) 0.0454(18) Uani 1 1 d . . . . . C7 C 0.9469(9) 0.8602(10) 0.60198(16) 0.067(2) Uani 1 1 d . . . . . H7 H 0.930233 0.909977 0.612930 0.080 Uiso 1 1 calc R U . . . C8 C 1.0098(10) 0.8031(11) 0.61108(19) 0.082(3) Uani 1 1 d . . . . . H8 H 1.036170 0.813628 0.628280 0.098 Uiso 1 1 calc R U . . . C9 C 1.0336(10) 0.7305(11) 0.59465(19) 0.078(3) Uani 1 1 d . . . . . H9 H 1.073961 0.688579 0.600508 0.094 Uiso 1 1 calc R U . . . C10 C 0.9963(9) 0.7214(9) 0.56935(18) 0.066(2) Uani 1 1 d . . . . . H10 H 1.015422 0.674657 0.558027 0.079 Uiso 1 1 calc R U . . . C11 C 0.9086(7) 1.0225(7) 0.48119(14) 0.0487(19) Uani 1 1 d . . . . . C12 C 0.8378(11) 1.0582(10) 0.46292(18) 0.063(2) Uani 1 1 d . . . . . C13 C 0.7211(11) 0.9681(11) 0.45484(19) 0.078(3) Uani 1 1 d . . . . . H13 H 0.688108 0.885359 0.459983 0.094 Uiso 1 1 calc R U . . . C14 C 0.6523(14) 1.0038(17) 0.4386(2) 0.109(4) Uani 1 1 d . . . . . H14 H 0.572321 0.943906 0.433336 0.130 Uiso 1 1 calc R U . . . C15 C 0.699(2) 1.121(2) 0.4305(3) 0.135(7) Uani 1 1 d . . . . . H15 H 0.651722 1.142702 0.420031 0.162 Uiso 1 1 calc R U . . . C16 C 0.818(2) 1.2115(18) 0.4377(3) 0.116(5) Uani 1 1 d . . . . . H16 H 0.852996 1.292939 0.431565 0.139 Uiso 1 1 calc R U . . . C17 C 0.8842(13) 1.1793(11) 0.4539(2) 0.089(3) Uani 1 1 d . . . . . H17 H 0.963447 1.240783 0.459160 0.107 Uiso 1 1 calc R U . . . C18 C 1.0055(9) 1.1150(8) 0.49638(19) 0.069(3) Uani 1 1 d . . . . . H18 H 1.025138 1.197633 0.494356 0.083 Uiso 1 1 calc R U . . . C19 C 1.0737(9) 1.0881(9) 0.5144(2) 0.0689(18) Uani 1 1 d . U . . . C20 C 1.1866(11) 1.1970(10) 0.5285(2) 0.0858(16) Uani 1 1 d . U . . . C21 C 1.2990(12) 1.2151(14) 0.5140(3) 0.113(3) Uani 1 1 d . U . . . H21A H 1.281757 1.137291 0.506295 0.169 Uiso 1 1 calc R U . . . H21B H 1.368280 1.243017 0.525777 0.169 Uiso 1 1 calc R U . . . H21C H 1.319380 1.276508 0.500660 0.169 Uiso 1 1 calc R U . . . C22 C 1.1942(12) 1.1523(13) 0.5562(3) 0.103(3) Uani 1 1 d . U . . . H22A H 1.116397 1.125115 0.565015 0.154 Uiso 1 1 calc R U . . . H22B H 1.260550 1.219987 0.565598 0.154 Uiso 1 1 calc R U . . . H22C H 1.210393 1.084127 0.555000 0.154 Uiso 1 1 calc R U . . . C23 C 1.1785(14) 1.3109(13) 0.5310(3) 0.112(3) Uani 1 1 d . U . . . H23A H 1.163123 1.334661 0.514293 0.167 Uiso 1 1 calc R U . . . H23B H 1.255730 1.377025 0.537877 0.167 Uiso 1 1 calc R U . . . H23C H 1.111331 1.295673 0.542606 0.167 Uiso 1 1 calc R U . . . C24 C 1.0075(7) 0.6761(7) 0.46350(14) 0.0452(17) Uani 1 1 d . . . . . C25 C 0.9740(7) 0.6106(7) 0.43728(14) 0.0454(17) Uani 1 1 d . . . . . C26 C 0.8523(8) 0.5417(8) 0.43037(14) 0.053(2) Uani 1 1 d . . . . . H26 H 0.790833 0.534269 0.441845 0.064 Uiso 1 1 calc R U . . . C27 C 0.8171(9) 0.4812(8) 0.40624(16) 0.059(2) Uani 1 1 d . . . . . H27 H 0.733154 0.430913 0.401996 0.071 Uiso 1 1 calc R U . . . C28 C 0.9082(10) 0.4975(9) 0.38913(17) 0.063(2) Uani 1 1 d . . . . . H28 H 0.885638 0.459146 0.372935 0.076 Uiso 1 1 calc R U . . . C29 C 1.0316(10) 0.5687(9) 0.39524(16) 0.069(3) Uani 1 1 d . . . . . H29 H 1.092284 0.579580 0.383175 0.082 Uiso 1 1 calc R U . . . C30 C 1.0669(8) 0.6252(9) 0.41949(15) 0.057(2) Uani 1 1 d . . . . . H30 H 1.151016 0.672207 0.423911 0.068 Uiso 1 1 calc R U . . . C31 C 1.1174(8) 0.7002(9) 0.47567(16) 0.061(2) Uani 1 1 d . . . . . H31 H 1.169812 0.678085 0.467111 0.073 Uiso 1 1 calc R U . . . C32 C 1.1536(8) 0.7561(8) 0.50020(16) 0.056(2) Uani 1 1 d . . . . . C33 C 1.2824(8) 0.7867(11) 0.51083(19) 0.074(3) Uani 1 1 d . . . . . C34 C 1.3043(12) 0.8522(16) 0.5373(3) 0.126(6) Uani 1 1 d . . . . . H34A H 1.312409 0.932995 0.534883 0.189 Uiso 1 1 calc R U . . . H34B H 1.379423 0.861675 0.544931 0.189 Uiso 1 1 calc R U . . . H34C H 1.234703 0.802731 0.548510 0.189 Uiso 1 1 calc R U . . . C35 C 1.3851(11) 0.8691(15) 0.4906(3) 0.123(5) Uani 1 1 d . . . . . H35A H 1.359616 0.832923 0.473606 0.184 Uiso 1 1 calc R U . . . H35B H 1.462457 0.873257 0.495139 0.184 Uiso 1 1 calc R U . . . H35C H 1.396394 0.951892 0.490536 0.184 Uiso 1 1 calc R U . . . C36 C 1.2871(16) 0.6689(18) 0.5150(3) 0.139(6) Uani 1 1 d . . . . . H36A H 1.233241 0.622664 0.529147 0.208 Uiso 1 1 calc R U . . . H36B H 1.371275 0.689622 0.518922 0.208 Uiso 1 1 calc R U . . . H36C H 1.259802 0.618992 0.499477 0.208 Uiso 1 1 calc R U . . . C37 C 0.6560(8) 0.4532(8) 0.49545(16) 0.054(2) Uani 1 1 d . . . . . H37 H 0.606218 0.374452 0.488223 0.065 Uiso 1 1 calc R U . . . C38 C 0.6320(7) 0.5476(7) 0.48838(14) 0.0457(18) Uani 1 1 d . . . . . C39 C 0.5292(7) 0.5191(7) 0.46953(15) 0.0507(19) Uani 1 1 d . . . . . C40 C 0.4847(10) 0.6006(11) 0.4669(2) 0.077(3) Uani 1 1 d . . . . . H40 H 0.518901 0.672455 0.477095 0.092 Uiso 1 1 calc R U . . . C41 C 0.3920(12) 0.5793(14) 0.4499(2) 0.104(4) Uani 1 1 d . . . . . H41 H 0.364047 0.636330 0.448373 0.125 Uiso 1 1 calc R U . . . C42 C 0.3392(12) 0.4713(14) 0.4347(2) 0.100(4) Uani 1 1 d . . . . . H42 H 0.272239 0.453533 0.423827 0.120 Uiso 1 1 calc R U . . . C43 C 0.3840(13) 0.3943(12) 0.4358(2) 0.098(4) Uani 1 1 d . . . . . H43 H 0.351227 0.324704 0.424997 0.117 Uiso 1 1 calc R U . . . C44 C 0.4791(11) 0.4162(9) 0.4528(2) 0.080(3) Uani 1 1 d . . . . . H44 H 0.510364 0.361610 0.453134 0.096 Uiso 1 1 calc R U . . . C45 C 0.7510(9) 0.4687(9) 0.5129(2) 0.0673(18) Uani 1 1 d . U . . . C46 C 0.7655(12) 0.3559(11) 0.5205(2) 0.0908(16) Uani 1 1 d . U . . . C47 C 0.6841(13) 0.2364(12) 0.5047(3) 0.108(3) Uani 1 1 d . U . . . H47A H 0.597587 0.212056 0.506832 0.163 Uiso 1 1 calc R U . . . H47B H 0.697482 0.170645 0.510847 0.163 Uiso 1 1 calc R U . . . H47C H 0.706260 0.251964 0.486695 0.163 Uiso 1 1 calc R U . . . C48 C 0.8962(11) 0.3871(13) 0.5150(3) 0.114(3) Uani 1 1 d . U . . . H48A H 0.913754 0.405110 0.496852 0.171 Uiso 1 1 calc R U . . . H48B H 0.906382 0.317354 0.519615 0.171 Uiso 1 1 calc R U . . . H48C H 0.952879 0.458838 0.525030 0.171 Uiso 1 1 calc R U . . . C49 C 0.7494(13) 0.3374(14) 0.5485(3) 0.111(3) Uani 1 1 d . U . . . H49A H 0.784594 0.417176 0.557020 0.166 Uiso 1 1 calc R U . . . H49B H 0.791176 0.294112 0.554474 0.166 Uiso 1 1 calc R U . . . H49C H 0.661965 0.288882 0.552557 0.166 Uiso 1 1 calc R U . . . N1 N 0.9343(6) 0.7753(6) 0.55987(12) 0.0484(16) Uani 1 1 d . . . . . N2 N 0.7917(5) 0.8614(5) 0.54071(12) 0.0417(14) Uani 1 1 d . . . . . O1 O 0.8725(5) 0.9068(5) 0.48244(9) 0.0472(12) Uani 1 1 d . . . . . O2 O 1.0521(5) 0.9806(5) 0.51959(11) 0.0564(14) Uani 1 1 d . . . . . O3 O 1.0875(5) 0.7827(5) 0.51375(11) 0.0550(13) Uani 1 1 d . . . . . O4 O 0.9278(5) 0.7027(5) 0.47218(10) 0.0468(12) Uani 1 1 d . . . . . O5 O 0.8282(5) 0.5714(5) 0.52263(10) 0.0528(13) Uani 1 1 d . . . . . O6 O 0.6927(5) 0.6596(5) 0.49680(10) 0.0468(12) Uani 1 1 d . . . . . Y1 Y 0.89800(6) 0.77612(6) 0.51096(2) 0.0378(2) Uani 1 1 d . . . . . 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 C1 0.050(5) 0.058(5) 0.052(5) 0.003(4) 0.004(4) 0.028(4) C2 0.065(6) 0.058(5) 0.076(6) 0.015(5) 0.016(5) 0.040(5) C3 0.087(7) 0.063(6) 0.073(7) -0.016(5) 0.007(5) 0.044(6) C4 0.073(6) 0.061(5) 0.053(5) -0.009(4) 0.007(4) 0.036(5) C5 0.049(4) 0.046(4) 0.039(4) -0.003(3) 0.007(3) 0.021(4) C6 0.050(5) 0.048(4) 0.035(4) 0.002(3) 0.008(3) 0.022(4) C7 0.077(6) 0.083(7) 0.037(5) -0.012(4) -0.007(4) 0.037(5) C8 0.090(7) 0.121(9) 0.040(5) -0.006(5) -0.012(5) 0.058(7) C9 0.091(7) 0.108(8) 0.052(6) 0.003(5) -0.016(5) 0.061(7) C10 0.076(6) 0.085(7) 0.050(5) 0.003(5) -0.001(4) 0.051(6) C11 0.059(5) 0.050(5) 0.040(4) 0.008(3) 0.012(4) 0.030(4) C12 0.090(7) 0.072(6) 0.047(5) 0.007(4) 0.004(5) 0.055(6) C13 0.087(8) 0.106(8) 0.053(6) 0.008(5) -0.004(5) 0.057(7) C14 0.116(10) 0.169(14) 0.077(8) 0.004(9) -0.016(7) 0.098(11) C15 0.23(2) 0.22(2) 0.054(7) 0.030(10) 0.009(10) 0.19(2) C16 0.189(17) 0.152(14) 0.074(9) 0.022(9) 0.011(10) 0.136(14) C17 0.145(10) 0.083(7) 0.064(6) 0.016(5) 0.013(6) 0.075(8) C18 0.077(6) 0.039(5) 0.073(6) -0.004(4) -0.006(5) 0.016(5) C19 0.071(2) 0.069(2) 0.070(2) 0.0022(14) 0.0044(14) 0.0377(13) C20 0.083(2) 0.0839(19) 0.083(2) -0.0048(13) -0.0059(13) 0.0359(13) C21 0.102(3) 0.120(4) 0.112(4) -0.009(3) 0.012(2) 0.052(3) C22 0.106(4) 0.102(4) 0.092(3) 0.005(2) -0.011(3) 0.046(3) C23 0.121(4) 0.101(3) 0.122(4) -0.005(3) -0.006(3) 0.062(3) C24 0.049(4) 0.051(4) 0.037(4) -0.005(3) -0.001(3) 0.026(4) C25 0.056(5) 0.049(4) 0.036(4) -0.001(3) 0.000(3) 0.029(4) C26 0.068(6) 0.062(5) 0.037(4) -0.005(4) -0.007(4) 0.037(5) C27 0.069(6) 0.063(5) 0.047(5) -0.014(4) -0.014(4) 0.034(5) C28 0.094(7) 0.069(6) 0.040(4) -0.014(4) -0.013(5) 0.050(6) C29 0.091(7) 0.083(7) 0.039(5) -0.005(4) 0.013(5) 0.048(6) C30 0.062(5) 0.077(6) 0.035(4) -0.003(4) 0.005(4) 0.038(5) C31 0.062(5) 0.091(7) 0.045(5) -0.018(4) -0.012(4) 0.050(5) C32 0.060(5) 0.066(5) 0.050(5) -0.006(4) -0.009(4) 0.038(5) C33 0.062(5) 0.128(8) 0.050(5) -0.022(6) -0.014(5) 0.062(6) C34 0.082(8) 0.224(17) 0.091(9) -0.079(10) -0.046(7) 0.091(10) C35 0.059(7) 0.189(16) 0.107(10) -0.018(10) -0.018(7) 0.051(9) C36 0.164(14) 0.218(16) 0.105(10) -0.033(11) -0.060(10) 0.149(14) C37 0.057(5) 0.043(4) 0.055(5) -0.008(4) -0.003(4) 0.021(4) C38 0.049(4) 0.045(4) 0.041(4) -0.001(3) 0.004(3) 0.023(4) C39 0.044(4) 0.051(5) 0.044(4) -0.004(3) 0.002(3) 0.014(4) C40 0.077(7) 0.088(7) 0.080(7) -0.025(6) -0.024(5) 0.052(6) C41 0.112(9) 0.135(11) 0.097(9) -0.044(8) -0.051(7) 0.086(9) C42 0.089(8) 0.127(11) 0.084(9) -0.023(7) -0.037(6) 0.054(8) C43 0.122(10) 0.092(8) 0.064(7) -0.028(6) -0.038(7) 0.041(8) C44 0.101(8) 0.061(6) 0.075(7) -0.019(5) -0.022(6) 0.038(6) C45 0.065(2) 0.069(2) 0.064(2) -0.0027(14) 0.0027(14) 0.0308(16) C46 0.096(2) 0.0863(19) 0.097(2) 0.0063(13) -0.0042(14) 0.0508(14) C47 0.114(4) 0.099(3) 0.109(4) -0.008(2) -0.005(3) 0.051(2) C48 0.104(3) 0.121(4) 0.126(4) -0.001(3) 0.006(3) 0.063(3) C49 0.120(4) 0.112(4) 0.098(2) 0.007(3) 0.001(3) 0.055(3) N1 0.058(4) 0.064(4) 0.032(3) -0.002(3) -0.002(3) 0.037(4) N2 0.040(3) 0.046(3) 0.039(3) -0.002(3) 0.003(3) 0.021(3) O1 0.061(3) 0.045(3) 0.036(3) 0.003(2) -0.001(2) 0.026(3) O2 0.055(3) 0.050(3) 0.059(4) 0.000(3) -0.006(3) 0.023(3) O3 0.052(3) 0.082(4) 0.043(3) -0.018(3) -0.012(3) 0.042(3) O4 0.049(3) 0.060(3) 0.037(3) -0.011(2) -0.005(2) 0.032(3) O5 0.063(3) 0.044(3) 0.055(3) 0.001(2) -0.010(3) 0.028(3) O6 0.049(3) 0.045(3) 0.047(3) -0.005(2) -0.003(2) 0.024(3) Y1 0.0429(4) 0.0428(4) 0.0309(3) -0.0034(3) -0.0023(3) 0.0238(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 N2 C1 C2 124.7(8) . . ? N2 C1 H1 117.6 . . ? C2 C1 H1 117.6 . . ? C1 C2 C3 116.7(9) . . ? C1 C2 H2 121.6 . . ? C3 C2 H2 121.6 . . ? C4 C3 C2 120.2(9) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 119.1(9) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? N2 C5 C4 122.2(8) . . ? N2 C5 C6 115.5(6) . . ? C4 C5 C6 122.3(7) . . ? N1 C6 C7 121.3(8) . . ? N1 C6 C5 116.4(7) . . ? C7 C6 C5 122.3(7) . . ? C8 C7 C6 119.5(9) . . ? C8 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? C7 C8 C9 119.4(9) . . ? C7 C8 H8 120.3 . . ? C9 C8 H8 120.3 . . ? C10 C9 C8 117.9(9) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? N1 C10 C9 124.2(9) . . ? N1 C10 H10 117.9 . . ? C9 C10 H10 117.9 . . ? O1 C11 C18 124.2(8) . . ? O1 C11 C12 115.9(8) . . ? C18 C11 C12 119.8(8) . . ? C13 C12 C17 118.2(10) . . ? C13 C12 C11 119.0(9) . . ? C17 C12 C11 122.8(10) . . ? C12 C13 C14 118.6(12) . . ? C12 C13 H13 120.7 . . ? C14 C13 H13 120.7 . . ? C15 C14 C13 121.4(16) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C14 C15 C16 120.4(14) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C17 C16 C15 118.8(15) . . ? C17 C16 H16 120.6 . . ? C15 C16 H16 120.6 . . ? C16 C17 C12 122.5(15) . . ? C16 C17 H17 118.7 . . ? C12 C17 H17 118.7 . . ? C19 C18 C11 123.0(8) . . ? C19 C18 H18 118.5 . . ? C11 C18 H18 118.5 . . ? O2 C19 C18 124.2(9) . . ? O2 C19 C20 116.3(9) . . ? C18 C19 C20 119.5(8) . . ? C23 C20 C21 113.9(11) . . ? C23 C20 C22 107.9(11) . . ? C21 C20 C22 107.2(11) . . ? C23 C20 C19 114.2(10) . . ? C21 C20 C19 105.1(10) . . ? C22 C20 C19 108.2(9) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O4 C24 C31 126.2(7) . . ? O4 C24 C25 114.3(6) . . ? C31 C24 C25 119.5(7) . . ? C26 C25 C30 119.2(7) . . ? C26 C25 C24 119.3(7) . . ? C30 C25 C24 121.5(7) . . ? C25 C26 C27 121.3(8) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C28 C27 C26 118.8(8) . . ? C28 C27 H27 120.6 . . ? C26 C27 H27 120.6 . . ? C27 C28 C29 121.4(8) . . ? C27 C28 H28 119.3 . . ? C29 C28 H28 119.3 . . ? C28 C29 C30 120.0(8) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 119.3(9) . . ? C29 C30 H30 120.4 . . ? C25 C30 H30 120.4 . . ? C24 C31 C32 123.4(8) . . ? C24 C31 H31 118.3 . . ? C32 C31 H31 118.3 . . ? O3 C32 C31 123.2(8) . . ? O3 C32 C33 118.2(7) . . ? C31 C32 C33 118.5(8) . . ? C36 C33 C32 110.4(10) . . ? C36 C33 C34 107.6(11) . . ? C32 C33 C34 109.4(8) . . ? C36 C33 C35 108.3(11) . . ? C32 C33 C35 109.0(8) . . ? C34 C33 C35 112.1(11) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C45 124.4(8) . . ? C38 C37 H37 117.8 . . ? C45 C37 H37 117.8 . . ? O6 C38 C37 124.4(7) . . ? O6 C38 C39 116.5(7) . . ? C37 C38 C39 119.1(7) . . ? C40 C39 C44 116.6(9) . . ? C40 C39 C38 119.7(7) . . ? C44 C39 C38 123.5(8) . . ? C41 C40 C39 121.9(10) . . ? C41 C40 H40 119.1 . . ? C39 C40 H40 119.1 . . ? C40 C41 C42 119.5(12) . . ? C40 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C43 C42 C41 120.1(11) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120.6(11) . . ? C42 C43 H43 119.7 . . ? C44 C43 H43 119.7 . . ? C43 C44 C39 121.1(11) . . ? C43 C44 H44 119.5 . . ? C39 C44 H44 119.5 . . ? O5 C45 C37 123.6(8) . . ? O5 C45 C46 116.2(9) . . ? C37 C45 C46 120.2(9) . . ? C49 C46 C48 105.8(11) . . ? C49 C46 C45 108.9(11) . . ? C48 C46 C45 108.7(11) . . ? C49 C46 C47 113.5(11) . . ? C48 C46 C47 104.7(11) . . ? C45 C46 C47 114.8(10) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C46 C49 H49A 109.5 . . ? C46 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C46 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C6 N1 C10 117.7(7) . . ? C6 N1 Y1 121.1(5) . . ? C10 N1 Y1 120.5(5) . . ? C1 N2 C5 117.0(6) . . ? C1 N2 Y1 121.0(5) . . ? C5 N2 Y1 120.7(5) . . ? C11 O1 Y1 136.4(5) . . ? C19 O2 Y1 137.8(6) . . ? C32 O3 Y1 138.5(5) . . ? C24 O4 Y1 135.1(5) . . ? C45 O5 Y1 133.3(6) . . ? C38 O6 Y1 130.3(5) . . ? O4 Y1 O3 73.03(18) . . ? O4 Y1 O5 80.75(19) . . ? O3 Y1 O5 80.7(2) . . ? O4 Y1 O1 80.13(18) . . ? O3 Y1 O1 120.3(2) . . ? O5 Y1 O1 145.33(19) . . ? O4 Y1 O2 113.0(2) . . ? O3 Y1 O2 71.59(19) . . ? O5 Y1 O2 142.8(2) . . ? O1 Y1 O2 71.72(19) . . ? O4 Y1 O6 79.80(18) . . ? O3 Y1 O6 144.77(18) . . ? O5 Y1 O6 73.02(19) . . ? O1 Y1 O6 75.30(19) . . ? O2 Y1 O6 141.44(18) . . ? O4 Y1 N1 142.3(2) . . ? O3 Y1 N1 76.2(2) . . ? O5 Y1 N1 73.1(2) . . ? O1 Y1 N1 135.36(19) . . ? O2 Y1 N1 76.5(2) . . ? O6 Y1 N1 116.5(2) . . ? O4 Y1 N2 153.91(19) . . ? O3 Y1 N2 131.93(19) . . ? O5 Y1 N2 107.9(2) . . ? O1 Y1 N2 79.43(19) . . ? O2 Y1 N2 75.41(19) . . ? O6 Y1 N2 79.46(18) . . ? N1 Y1 N2 62.6(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N2 1.343(10) . ? C1 C2 1.354(12) . ? C1 H1 0.9300 . ? C2 C3 1.415(14) . ? C2 H2 0.9300 . ? C3 C4 1.341(13) . ? C3 H3 0.9300 . ? C4 C5 1.386(11) . ? C4 H4 0.9300 . ? C5 N2 1.352(10) . ? C5 C6 1.485(11) . ? C6 N1 1.336(10) . ? C6 C7 1.394(11) . ? C7 C8 1.366(14) . ? C7 H7 0.9300 . ? C8 C9 1.368(15) . ? C8 H8 0.9300 . ? C9 C10 1.367(13) . ? C9 H9 0.9300 . ? C10 N1 1.333(11) . ? C10 H10 0.9300 . ? C11 O1 1.268(9) . ? C11 C18 1.408(12) . ? C11 C12 1.493(12) . ? C12 C13 1.372(15) . ? C12 C17 1.388(14) . ? C13 C14 1.412(16) . ? C13 H13 0.9300 . ? C14 C15 1.33(2) . ? C14 H14 0.9300 . ? C15 C16 1.38(2) . ? C15 H15 0.9300 . ? C16 C17 1.353(18) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.399(13) . ? C18 H18 0.9300 . ? C19 O2 1.246(10) . ? C19 C20 1.552(15) . ? C20 C23 1.465(17) . ? C20 C21 1.493(17) . ? C20 C22 1.544(18) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 O4 1.265(9) . ? C24 C31 1.386(11) . ? C24 C25 1.521(10) . ? C25 C26 1.353(11) . ? C25 C30 1.408(11) . ? C26 C27 1.402(11) . ? C26 H26 0.9300 . ? C27 C28 1.362(13) . ? C27 H27 0.9300 . ? C28 C29 1.362(14) . ? C28 H28 0.9300 . ? C29 C30 1.390(12) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C32 1.401(12) . ? C31 H31 0.9300 . ? C32 O3 1.237(9) . ? C32 C33 1.540(12) . ? C33 C36 1.500(19) . ? C33 C34 1.536(15) . ? C33 C35 1.563(18) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.388(11) . ? C37 C45 1.411(13) . ? C37 H37 0.9300 . ? C38 O6 1.275(9) . ? C38 C39 1.494(11) . ? C39 C40 1.374(13) . ? C39 C44 1.398(12) . ? C40 C41 1.358(14) . ? C40 H40 0.9300 . ? C41 C42 1.395(17) . ? C41 H41 0.9300 . ? C42 C43 1.319(17) . ? C42 H42 0.9300 . ? C43 C44 1.378(15) . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 O5 1.249(10) . ? C45 C46 1.541(15) . ? C46 C49 1.462(17) . ? C46 C48 1.487(16) . ? C46 C47 1.536(18) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? N1 Y1 2.559(6) . ? N2 Y1 2.561(6) . ? O1 Y1 2.317(5) . ? O2 Y1 2.322(6) . ? O3 Y1 2.305(5) . ? O4 Y1 2.297(5) . ? O5 Y1 2.306(5) . ? O6 Y1 2.320(5) . ? 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 N2 C1 C2 C3 0.4(13) . . . . ? C1 C2 C3 C4 -2.1(14) . . . . ? C2 C3 C4 C5 2.4(15) . . . . ? C3 C4 C5 N2 -1.0(13) . . . . ? C3 C4 C5 C6 -178.2(9) . . . . ? N2 C5 C6 N1 1.7(10) . . . . ? C4 C5 C6 N1 179.0(8) . . . . ? N2 C5 C6 C7 -175.4(8) . . . . ? C4 C5 C6 C7 2.0(13) . . . . ? N1 C6 C7 C8 -2.2(14) . . . . ? C5 C6 C7 C8 174.7(9) . . . . ? C6 C7 C8 C9 0.2(16) . . . . ? C7 C8 C9 C10 2.0(17) . . . . ? C8 C9 C10 N1 -2.5(17) . . . . ? O1 C11 C12 C13 19.0(12) . . . . ? C18 C11 C12 C13 -158.7(9) . . . . ? O1 C11 C12 C17 -161.8(8) . . . . ? C18 C11 C12 C17 20.5(13) . . . . ? C17 C12 C13 C14 -2.3(15) . . . . ? C11 C12 C13 C14 177.0(9) . . . . ? C12 C13 C14 C15 1.6(19) . . . . ? C13 C14 C15 C16 1(2) . . . . ? C14 C15 C16 C17 -3(2) . . . . ? C15 C16 C17 C12 2(2) . . . . ? C13 C12 C17 C16 0.5(16) . . . . ? C11 C12 C17 C16 -178.7(10) . . . . ? O1 C11 C18 C19 0.8(14) . . . . ? C12 C11 C18 C19 178.3(9) . . . . ? C11 C18 C19 O2 -3.4(16) . . . . ? C11 C18 C19 C20 174.6(9) . . . . ? O2 C19 C20 C23 -155.2(10) . . . . ? C18 C19 C20 C23 26.7(15) . . . . ? O2 C19 C20 C21 79.3(12) . . . . ? C18 C19 C20 C21 -98.9(12) . . . . ? O2 C19 C20 C22 -35.0(13) . . . . ? C18 C19 C20 C22 146.9(11) . . . . ? O4 C24 C25 C26 -26.9(10) . . . . ? C31 C24 C25 C26 152.6(8) . . . . ? O4 C24 C25 C30 149.9(8) . . . . ? C31 C24 C25 C30 -30.7(11) . . . . ? C30 C25 C26 C27 2.2(12) . . . . ? C24 C25 C26 C27 179.0(7) . . . . ? C25 C26 C27 C28 -3.0(13) . . . . ? C26 C27 C28 C29 1.4(14) . . . . ? C27 C28 C29 C30 0.9(15) . . . . ? C28 C29 C30 C25 -1.7(14) . . . . ? C26 C25 C30 C29 0.1(12) . . . . ? C24 C25 C30 C29 -176.6(8) . . . . ? O4 C24 C31 C32 1.7(15) . . . . ? C25 C24 C31 C32 -177.7(8) . . . . ? C24 C31 C32 O3 4.0(15) . . . . ? C24 C31 C32 C33 -175.6(9) . . . . ? O3 C32 C33 C36 116.2(11) . . . . ? C31 C32 C33 C36 -64.2(13) . . . . ? O3 C32 C33 C34 -2.1(14) . . . . ? C31 C32 C33 C34 177.6(11) . . . . ? O3 C32 C33 C35 -125.0(10) . . . . ? C31 C32 C33 C35 54.7(13) . . . . ? C45 C37 C38 O6 -0.1(13) . . . . ? C45 C37 C38 C39 179.5(8) . . . . ? O6 C38 C39 C40 -15.6(11) . . . . ? C37 C38 C39 C40 164.8(9) . . . . ? O6 C38 C39 C44 160.3(8) . . . . ? C37 C38 C39 C44 -19.3(12) . . . . ? C44 C39 C40 C41 3.3(16) . . . . ? C38 C39 C40 C41 179.5(11) . . . . ? C39 C40 C41 C42 1(2) . . . . ? C40 C41 C42 C43 -4(2) . . . . ? C41 C42 C43 C44 3(2) . . . . ? C42 C43 C44 C39 0.9(19) . . . . ? C40 C39 C44 C43 -4.1(15) . . . . ? C38 C39 C44 C43 179.9(10) . . . . ? C38 C37 C45 O5 -4.2(15) . . . . ? C38 C37 C45 C46 177.0(9) . . . . ? O5 C45 C46 C49 61.4(13) . . . . ? C37 C45 C46 C49 -119.8(11) . . . . ? O5 C45 C46 C48 -53.4(13) . . . . ? C37 C45 C46 C48 125.5(11) . . . . ? O5 C45 C46 C47 -170.2(10) . . . . ? C37 C45 C46 C47 8.7(15) . . . . ? C7 C6 N1 C10 1.9(12) . . . . ? C5 C6 N1 C10 -175.2(8) . . . . ? C7 C6 N1 Y1 -168.8(6) . . . . ? C5 C6 N1 Y1 14.1(9) . . . . ? C9 C10 N1 C6 0.5(14) . . . . ? C9 C10 N1 Y1 171.2(8) . . . . ? C2 C1 N2 C5 0.9(11) . . . . ? C2 C1 N2 Y1 -165.7(7) . . . . ? C4 C5 N2 C1 -0.6(11) . . . . ? C6 C5 N2 C1 176.7(7) . . . . ? C4 C5 N2 Y1 166.0(6) . . . . ? C6 C5 N2 Y1 -16.6(9) . . . . ? C18 C11 O1 Y1 15.0(12) . . . . ? C12 C11 O1 Y1 -162.6(5) . . . . ? C18 C19 O2 Y1 -9.8(15) . . . . ? C20 C19 O2 Y1 172.1(7) . . . . ? C31 C32 O3 Y1 -3.3(14) . . . . ? C33 C32 O3 Y1 176.3(7) . . . . ? C31 C24 O4 Y1 -8.5(13) . . . . ? C25 C24 O4 Y1 170.9(5) . . . . ? C37 C45 O5 Y1 -20.8(14) . . . . ? C46 C45 O5 Y1 158.1(7) . . . . ? C37 C38 O6 Y1 28.3(11) . . . . ? C39 C38 O6 Y1 -151.3(5) . . . . ?