#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:13:21 +0300 (Sat, 05 Jun 2021) $ #$Revision: 265971 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242493.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_7242493 loop_ _publ_author_name 'Wang, Kunlin' 'Wang, Chenguang' 'Mishra, Manish Kumar' 'Young, Victor G.' 'Sun, Changquan Calvin' _publ_section_title ; Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning ; _journal_issue 14 _journal_name_full CrystEngComm _journal_page_first 2648 _journal_page_last 2653 _journal_paper_doi 10.1039/D1CE00055A _journal_volume 23 _journal_year 2021 _chemical_formula_moiety 'C17 H22 N O, C6 H7 O7' _chemical_formula_sum 'C23 H29 N O8' _chemical_formula_weight 447.47 _chemical_melting_point 424 _chemical_name_common 'Diphenhydramine citrate salt' _chemical_name_systematic ; 2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-06-26 deposited with the CCDC. 2021-03-18 downloaded from the CCDC. ; _cell_angle_alpha 90.328(17) _cell_angle_beta 92.39(2) _cell_angle_gamma 91.79(2) _cell_formula_units_Z 4 _cell_length_a 21.833(19) _cell_length_b 9.359(7) _cell_length_c 11.086(9) _cell_measurement_reflns_used 2982 _cell_measurement_temperature 148(2) _cell_measurement_theta_max 28.266 _cell_measurement_theta_min 2.402 _cell_volume 2262(3) _computing_cell_refinement 'SAINT, Bruker' _computing_data_collection 'SMART, Bruker' _computing_data_reduction 'SAINT, Bruker' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 148(2) _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.934 _diffrn_measurement_device_type 'Bruker-AXS PHOTON-II CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0924 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.934 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 11231 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.934 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.502 _diffrn_reflns_theta_min 2.097 _diffrn_source microfocus _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_T_max 0.862105 _exptl_absorpt_correction_T_min 0.729224 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details TWINABS _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.314 _exptl_crystal_description block _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_transmission_factor_max 0.862105 _exptl_transmission_factor_min 0.729224 _refine_diff_density_max 0.906 _refine_diff_density_min -0.479 _refine_diff_density_rms 0.128 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 592 _refine_ls_number_reflns 11231 _refine_ls_number_restraints 518 _refine_ls_restrained_S_all 0.946 _refine_ls_R_factor_all 0.1762 _refine_ls_R_factor_gt 0.1363 _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^)+(0.1750P)^2^+18.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3543 _refine_ls_wR_factor_ref 0.3834 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7602 _reflns_number_total 11231 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ce00055a2.cif _cod_data_source_block 148k _cod_depositor_comments 'Adding full bibliography for 7242491--7242493.cif.' _cod_database_code 7242493 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.971 _shelx_estimated_absorpt_t_max 0.990 _shelx_res_file ; TITL DPH-CIT FORM II AT 148K in P2(1)/c VGY 7JUN2020 148k.res created by SHELXL-2018/3 at 16:46:51 on 15-Jun-2020 REM UNCONVENTIONAL TRICLINIC CELL in FORM II BASED on FORM I CELL 0.71073 21.8329 9.3588 11.0860 90.328 92.389 91.787 ZERR 4 0.0187 0.0072 0.0092 0.017 0.023 0.020 LATT 1 SFAC C H N O UNIT 92 116 4 32 TEMP -125 SIZE 0.100 0.200 0.300 L.S. 5 ACTA LIST 4 BOND $H CONF FMAP 2 PLAN 10 HTAB N1A O5A HTAB N1A O8A EQIV $1 -x+1, -y+2, -z+1 HTAB C7A O3B_$1 HTAB C14A O8A HTAB C14A O3B_$1 EQIV $2 -x+1, -y+1, -z+1 HTAB C15A O7A_$2 EQIV $3 -x+1, -y+2, -z HTAB C16A O2B_$3 HTAB C16A O1A HTAB C17A O6A EQIV $4 x, y-1, z HTAB C17A O3A_$4 HTAB O2A O5B_$1 HTAB O7A O4B_$4 HTAB O8A O4B_$1 HTAB C22A O6B HTAB N1B O5B HTAB N1B O8B HTAB C14B O3A_$3 HTAB C15B O7B_$3 HTAB C16B O1B HTAB C17B O6B HTAB C17B O3B_$4 HTAB O2B O5A_$3 HTAB O7B O4A HTAB O8B O4A_$3 EQIV $5 x, y+1, z HTAB C22B O6A_$5 RIGU REM DPH A-CATION WGHT 0.175000 18.000000 BASF 0.32205 FVAR 0.52168 O1A 4 0.778997 0.398658 0.585138 11.00000 0.03066 0.04943 = 0.01513 -0.01032 -0.00477 0.00184 N1A 3 0.684035 0.426554 0.353483 11.00000 0.03316 0.03842 = 0.02321 -0.00073 -0.00097 0.00658 AFIX 13 H1A 2 0.673489 0.529653 0.348935 11.00000 -1.20000 AFIX 0 C1A 1 0.898288 0.292114 0.623723 11.00000 0.04740 0.06811 = 0.04152 -0.02980 -0.02548 0.02328 AFIX 43 H1AA 2 0.880044 0.278284 0.545057 11.00000 -1.20000 AFIX 0 C2A 1 0.951905 0.221487 0.657736 11.00000 0.05009 0.06238 = 0.03999 -0.01466 -0.01002 0.02663 AFIX 43 H2AA 2 0.972666 0.169418 0.598942 11.00000 -1.20000 AFIX 0 C3A 1 0.975105 0.226669 0.776493 11.00000 0.03157 0.03819 = 0.04534 0.00288 -0.01178 0.00905 AFIX 43 H3AA 2 1.008492 0.169769 0.801798 11.00000 -1.20000 AFIX 0 C4A 1 0.948695 0.315471 0.855556 11.00000 0.03456 0.03648 = 0.02707 0.00416 -0.00173 -0.00939 AFIX 43 H4AA 2 0.965419 0.325566 0.935753 11.00000 -1.20000 AFIX 0 C5A 1 0.898768 0.389441 0.820594 11.00000 0.03253 0.03267 = 0.02145 0.00583 0.00143 -0.00885 AFIX 43 H5AA 2 0.880954 0.449748 0.877822 11.00000 -1.20000 AFIX 0 C6A 1 0.872409 0.380592 0.703683 11.00000 0.03481 0.04213 = 0.01965 -0.00262 -0.00226 0.00770 C7A 1 0.819728 0.476474 0.668092 11.00000 0.02043 0.04519 = 0.01839 -0.00330 -0.00268 -0.00180 AFIX 13 H7AA 2 0.797001 0.498592 0.742068 11.00000 -1.20000 AFIX 0 C8A 1 0.843230 0.619021 0.613813 11.00000 0.02463 0.04727 = 0.02707 0.00218 0.00264 0.00295 C9A 1 0.868730 0.622989 0.501287 11.00000 0.05084 0.06298 = 0.02523 -0.00958 0.00928 -0.01438 AFIX 43 H9AA 2 0.873929 0.537183 0.457196 11.00000 -1.20000 AFIX 0 C10A 1 0.886591 0.754550 0.453918 11.00000 0.05903 0.07902 = 0.02864 0.00379 0.00483 -0.02713 AFIX 43 H10A 2 0.904451 0.757425 0.377246 11.00000 -1.20000 AFIX 0 C11A 1 0.878916 0.882325 0.516243 11.00000 0.05609 0.06359 = 0.04902 0.01738 -0.00102 -0.00262 AFIX 43 H11A 2 0.890598 0.971838 0.482791 11.00000 -1.20000 AFIX 0 C12A 1 0.854107 0.874044 0.626600 11.00000 0.03874 0.05140 = 0.05053 0.00937 0.00044 0.00216 AFIX 43 H12A 2 0.849834 0.959381 0.671881 11.00000 -1.20000 AFIX 0 C13A 1 0.834830 0.744537 0.675075 11.00000 0.03551 0.05188 = 0.02983 -0.00055 0.00842 0.00497 AFIX 43 H13A 2 0.815828 0.742709 0.750620 11.00000 -1.20000 AFIX 0 C14A 1 0.722283 0.467927 0.569414 11.00000 0.02072 0.04562 = 0.01768 -0.00343 -0.00066 0.00062 AFIX 23 H14A 2 0.729333 0.565168 0.537066 11.00000 -1.20000 H14B 2 0.702794 0.476716 0.648052 11.00000 -1.20000 AFIX 0 C15A 1 0.680623 0.380584 0.482179 11.00000 0.02404 0.03772 = 0.01979 0.00673 0.00334 -0.00630 AFIX 23 H15A 2 0.691628 0.278954 0.487927 11.00000 -1.20000 H15B 2 0.637772 0.387670 0.506943 11.00000 -1.20000 AFIX 0 C16A 1 0.746912 0.412305 0.309592 11.00000 0.04119 0.05794 = 0.02465 0.00932 0.00594 0.01194 AFIX 137 H16A 2 0.748344 0.447743 0.226713 11.00000 -1.50000 H16B 2 0.757788 0.311509 0.311284 11.00000 -1.50000 H16C 2 0.776097 0.468260 0.361816 11.00000 -1.50000 AFIX 0 C17A 1 0.638280 0.342827 0.275653 11.00000 0.05280 0.04835 = 0.02827 -0.01404 -0.01955 0.01111 AFIX 137 H17A 2 0.636419 0.383691 0.194438 11.00000 -1.50000 H17B 2 0.597820 0.346635 0.310427 11.00000 -1.50000 H17C 2 0.650561 0.243184 0.270994 11.00000 -1.50000 AFIX 0 REM CITRATE A-ANION O2A 4 0.716799 0.929310 0.544696 11.00000 0.03381 0.06287 = 0.01559 0.01074 -0.00071 -0.01366 AFIX 147 H2A 2 0.695487 0.879019 0.590582 11.00000 -1.20000 AFIX 0 O3A 4 0.705977 1.032465 0.367892 11.00000 0.04338 0.04763 = 0.01759 0.00877 0.00396 -0.01708 O4A 4 0.598696 0.859098 0.183020 11.00000 0.04109 0.04164 = 0.00793 -0.00135 0.00085 0.01160 O5A 4 0.663607 0.692352 0.238316 11.00000 0.03078 0.03958 = 0.00951 0.00121 0.00554 0.00619 O6A 4 0.528487 0.562151 0.248138 11.00000 0.03518 0.05620 = 0.03765 -0.02393 0.00836 -0.01254 O7A 4 0.448504 0.590995 0.361719 11.00000 0.03972 0.04222 = 0.04653 -0.01689 0.01709 -0.01397 AFIX 147 H7A 2 0.439018 0.507598 0.337754 11.00000 -1.20000 AFIX 9 O8A 4 0.625686 0.669273 0.453028 11.00000 0.03701 0.03707 = 0.00477 0.00038 0.00219 0.00359 AFIX 147 H8A 2 0.613334 0.669289 0.523782 11.00000 -1.20000 AFIX 0 C18A 1 0.682751 0.966992 0.449887 11.00000 0.03218 0.03778 = 0.01228 0.00121 0.00425 -0.00457 C19A 1 0.614993 0.928079 0.447895 11.00000 0.02924 0.03197 = 0.01441 -0.00522 0.00084 -0.00345 AFIX 23 H19A 2 0.592327 1.003177 0.404103 11.00000 -1.20000 H19B 2 0.601279 0.926648 0.531892 11.00000 -1.20000 AFIX 0 C20A 1 0.598125 0.780394 0.387161 11.00000 0.02824 0.03192 = 0.00418 -0.00470 -0.00104 -0.00073 C21A 1 0.622470 0.777075 0.258306 11.00000 0.02663 0.03156 = 0.00830 -0.00289 0.00435 0.00277 C22A 1 0.528044 0.763555 0.385976 11.00000 0.02732 0.03067 = 0.02055 -0.00209 0.00808 -0.00336 AFIX 23 H22A 2 0.514771 0.763843 0.470283 11.00000 -1.20000 H22B 2 0.510051 0.846964 0.344818 11.00000 -1.20000 AFIX 0 C23A 1 0.503190 0.628489 0.323736 11.00000 0.02415 0.03645 = 0.01943 -0.00322 -0.00089 -0.00395 REM DPH B-CATION SAME O1A > C17A O1B 4 0.212634 0.851287 -0.091695 11.00000 0.03895 0.03977 = 0.02381 0.00027 0.00091 -0.01425 N1B 3 0.307489 0.899664 0.141347 11.00000 0.03449 0.03338 = 0.02206 0.00259 0.00315 -0.00871 AFIX 13 H1B 2 0.317963 1.004286 0.147801 11.00000 -1.20000 AFIX 0 C1B 1 0.119764 0.669992 -0.180079 11.00000 0.04130 0.03980 = 0.04944 -0.00293 0.00131 0.00357 AFIX 43 H1BB 2 0.152267 0.638581 -0.128134 11.00000 -1.20000 AFIX 0 C2B 1 0.074465 0.570653 -0.222561 11.00000 0.04653 0.04005 = 0.07508 0.01020 -0.00561 -0.00399 AFIX 43 H2BB 2 0.076555 0.473121 -0.199924 11.00000 -1.20000 AFIX 0 C3B 1 0.026843 0.615094 -0.297367 11.00000 0.04253 0.05449 = 0.02922 -0.00796 0.00353 -0.00936 AFIX 43 H3BB 2 -0.003251 0.548347 -0.329688 11.00000 -1.20000 AFIX 0 C4B 1 0.023737 0.761059 -0.324800 11.00000 0.04215 0.06262 = 0.02525 0.00476 -0.01180 0.00197 AFIX 43 H4BB 2 -0.009478 0.793518 -0.374362 11.00000 -1.20000 AFIX 0 C5B 1 0.067698 0.856973 -0.281356 11.00000 0.04233 0.04660 = 0.02408 0.00172 0.00029 0.01215 AFIX 43 H5BB 2 0.064153 0.955805 -0.298409 11.00000 -1.20000 AFIX 0 C6B 1 0.118414 0.809634 -0.211151 11.00000 0.03708 0.04544 = 0.01816 0.00228 0.00101 -0.00187 C7B 1 0.166717 0.921748 -0.166112 11.00000 0.04595 0.04085 = 0.01890 0.00685 0.00059 -0.01046 AFIX 13 H7BB 2 0.186933 0.964134 -0.237484 11.00000 -1.20000 AFIX 0 C8B 1 0.139089 1.042899 -0.093754 11.00000 0.03612 0.04118 = 0.02167 0.00747 -0.00858 -0.01166 C9B 1 0.096228 1.004057 -0.008678 11.00000 0.06798 0.04035 = 0.02540 0.00161 0.00631 -0.00883 AFIX 43 H9BB 2 0.083980 0.906646 0.001023 11.00000 -1.20000 AFIX 0 C10B 1 0.071804 1.109845 0.061451 11.00000 0.05876 0.05738 = 0.02547 -0.00506 -0.01210 -0.00556 AFIX 43 H10B 2 0.042452 1.084172 0.119058 11.00000 -1.20000 AFIX 0 C11B 1 0.089709 1.253688 0.048685 11.00000 0.04840 0.05423 = 0.04524 -0.01195 -0.00916 0.00679 AFIX 43 H11B 2 0.073277 1.325333 0.097850 11.00000 -1.20000 AFIX 0 C12B 1 0.131447 1.289249 -0.036197 11.00000 0.04351 0.05179 = 0.04734 -0.00154 -0.01500 0.00338 AFIX 43 H12B 2 0.143724 1.386758 -0.045157 11.00000 -1.20000 AFIX 0 C13B 1 0.156493 1.186137 -0.110016 11.00000 0.04287 0.04416 = 0.02940 0.01018 -0.00570 -0.00935 AFIX 43 H13B 2 0.184603 1.212935 -0.169633 11.00000 -1.20000 AFIX 0 C14B 1 0.267464 0.936011 -0.072977 11.00000 0.04262 0.03953 = 0.01890 0.00232 0.00072 -0.01145 AFIX 23 H14C 2 0.258102 1.029294 -0.036650 11.00000 -1.20000 H14D 2 0.286699 0.953866 -0.151005 11.00000 -1.20000 AFIX 0 C15B 1 0.310966 0.855627 0.011255 11.00000 0.03827 0.03924 = 0.02587 -0.00068 0.00602 -0.00425 AFIX 23 H15C 2 0.301168 0.751880 0.003717 11.00000 -1.20000 H15D 2 0.353489 0.872389 -0.014292 11.00000 -1.20000 AFIX 0 C16B 1 0.244650 0.875143 0.186076 11.00000 0.04341 0.06099 = 0.02118 0.00297 0.01389 -0.01546 AFIX 137 H16D 2 0.243490 0.909732 0.269530 11.00000 -1.50000 H16E 2 0.233951 0.772672 0.183022 11.00000 -1.50000 H16F 2 0.215171 0.926895 0.135103 11.00000 -1.50000 AFIX 0 C17B 1 0.352951 0.821895 0.219103 11.00000 0.05571 0.03956 = 0.03448 -0.00400 -0.00966 0.00572 AFIX 137 H17D 2 0.354569 0.862834 0.300778 11.00000 -1.50000 H17E 2 0.393564 0.831386 0.185007 11.00000 -1.50000 H17F 2 0.340497 0.720531 0.222450 11.00000 -1.50000 AFIX 0 REM CITRATE A-ANION SAME O2A > C23A O2B 4 0.281511 1.387640 -0.050165 11.00000 0.03176 0.05061 = 0.01801 -0.00336 0.00283 0.00047 AFIX 147 H2B 2 0.301618 1.327322 -0.086971 11.00000 -1.20000 AFIX 0 O3B 4 0.289670 1.498274 0.124078 11.00000 0.04527 0.04771 = 0.02323 -0.00599 0.00663 0.00712 O4B 4 0.400760 1.338881 0.314334 11.00000 0.04174 0.04130 = 0.00771 -0.00227 -0.00125 -0.00887 O5B 4 0.333921 1.164742 0.261440 11.00000 0.02729 0.03891 = 0.01431 0.00520 0.00404 -0.00256 O6B 4 0.467570 1.053638 0.243286 11.00000 0.03756 0.06100 = 0.04110 0.02685 0.01397 0.01450 O7B 4 0.547416 1.095090 0.129006 11.00000 0.03684 0.05122 = 0.03322 0.01175 0.01134 0.01024 AFIX 147 H7B 2 0.560485 1.021730 0.163556 11.00000 -1.20000 AFIX 0 O8B 4 0.368025 1.149527 0.043764 11.00000 0.03782 0.03677 = 0.00425 -0.00176 -0.00065 -0.00754 AFIX 147 H8B 2 0.378014 1.153603 -0.028523 11.00000 -1.20000 AFIX 0 C18B 1 0.313887 1.434303 0.046671 11.00000 0.03249 0.02686 = 0.01512 0.00522 0.00350 -0.00083 C19B 1 0.381963 1.408985 0.052027 11.00000 0.02922 0.03144 = 0.00961 0.00251 0.00368 -0.00693 AFIX 23 H19C 2 0.403349 1.487197 0.099098 11.00000 -1.20000 H19D 2 0.397140 1.411698 -0.030869 11.00000 -1.20000 AFIX 0 C20B 1 0.398069 1.263203 0.110532 11.00000 0.02593 0.02878 = 0.01164 -0.00045 0.00078 -0.00410 C21B 1 0.375194 1.253725 0.240545 11.00000 0.02450 0.03579 = 0.01066 0.00156 0.00305 0.00413 C22B 1 0.467358 1.254315 0.108933 11.00000 0.02832 0.04015 = 0.01295 -0.00023 0.00252 -0.00091 AFIX 23 H22C 2 0.479539 1.255222 0.023909 11.00000 -1.20000 H22D 2 0.486057 1.340822 0.149056 11.00000 -1.20000 AFIX 0 C23B 1 0.493315 1.124709 0.169402 11.00000 0.02283 0.04024 = 0.01656 -0.00136 -0.00147 0.00026 HKLF 5 REM DPH-CIT FORM II AT 148K in P2(1)/c VGY 7JUN2020 REM wR2 = 0.3834, GooF = S = 0.965, Restrained GooF = 0.946 for all data REM R1 = 0.1363 for 7602 Fo > 4sig(Fo) and 0.1762 for all 11231 data REM 592 parameters refined using 518 restraints END WGHT 0.1986 13.1843 REM Highest difference peak 0.906, deepest hole -0.479, 1-sigma level 0.128 Q1 1 0.9532 0.0727 0.6319 11.00000 0.05 0.91 Q2 1 0.7245 0.9490 0.3212 11.00000 0.05 0.80 Q3 1 0.2049 0.9287 -0.0463 11.00000 0.05 0.80 Q4 1 0.3164 1.2526 0.3041 11.00000 0.05 0.79 Q5 1 0.1047 1.0816 0.0373 11.00000 0.05 0.78 Q6 1 0.7918 0.3013 0.5519 11.00000 0.05 0.75 Q7 1 0.9298 0.6147 0.4169 11.00000 0.05 0.74 Q8 1 0.9030 0.4832 0.4687 11.00000 0.05 0.74 Q9 1 0.8366 0.3820 0.6228 11.00000 0.05 0.70 Q10 1 0.3427 1.2503 0.0839 11.00000 0.05 0.69 ; _shelx_res_checksum 74445 _shelx_hkl_file ; 0 1 0 -0.2203 0.56161 1 0 2 0 292.385 15.2535 -2 0 2 0 292.385 15.2535 1 0 3 0 7.07751 2.56318 -2 0 3 0 7.07751 2.56318 1 1 -4 0 841.273 61.1579 -2 0 4 0 841.273 61.1579 1 1 -5 0 47.7969 3.28127 -2 0 5 0 47.7969 3.28127 1 1 -6 0 120.591 6.19506 -2 0 6 0 120.591 6.19506 1 1 -7 0 5.35689 1.50082 -2 0 7 0 5.35689 1.50082 1 1 -8 0 48.0876 3.76457 -2 0 8 0 48.0876 3.76457 1 1 -9 0 22.5651 3.34067 -2 0 9 0 22.5651 3.34067 1 1 -10 0 16.6108 4.01894 -2 0 10 0 16.6108 4.01894 1 1 -11 0 44.7421 6.28446 -2 0 11 0 44.7421 6.28446 1 2 -12 0 15.0956 3.81535 -2 0 12 0 15.0956 3.81535 1 2 -12 -1 39.0208 5.09982 -2 0 -12 1 39.0208 5.09982 1 2 -11 -1 34.1311 8.15845 -2 0 -11 1 34.1311 8.15845 1 1 -10 -1 7.29818 3.67777 -2 0 -10 1 7.29818 3.67777 1 1 -9 -1 2.92750 2.77416 -2 0 -9 1 2.92750 2.77416 1 1 -8 -1 35.7039 3.15145 -2 0 -8 1 35.7039 3.15145 1 1 -7 -1 102.789 4.62437 -2 0 -7 1 102.789 4.62437 1 1 -6 -1 17.5274 1.75207 -2 0 -6 1 17.5274 1.75207 1 1 -5 -1 127.656 5.32954 -2 0 -5 1 127.656 5.32954 1 1 -4 -1 79.7792 7.52238 -2 0 -4 1 79.7792 7.52238 1 0 4 1 219.920 17.6152 -2 0 -4 1 219.920 17.6152 1 0 3 1 552.352 42.2708 -2 0 -3 1 552.352 42.2708 1 0 2 1 185.520 7.19681 -2 0 -2 1 185.520 7.19681 1 0 1 1 1719.65 123.270 -2 0 -1 1 1719.65 123.270 1 0 -1 1 1307.24 99.5024 -2 0 1 1 1307.24 99.5024 1 0 -2 1 272.933 20.2473 -2 0 2 1 272.933 20.2473 1 0 -3 1 1091.48 78.5937 -2 0 3 1 1091.48 78.5937 1 1 -4 1 576.080 36.9214 -2 0 4 1 576.080 36.9214 1 1 -5 1 172.958 6.25464 -2 0 5 1 172.958 6.25464 1 1 -6 1 25.5513 1.92715 -2 0 6 1 25.5513 1.92715 1 1 -7 1 124.678 6.20836 -2 0 7 1 124.678 6.20836 1 1 -8 1 30.7422 3.00015 -2 0 8 1 30.7422 3.00015 1 1 -9 1 40.5447 3.08653 -2 0 9 1 40.5447 3.08653 1 1 -10 1 -0.4738 2.36010 -2 0 10 1 -0.4738 2.36010 1 2 -11 1 44.3275 8.08613 -2 0 11 1 44.3275 8.08613 1 1 -11 1 103.625 10.1708 -2 0 11 1 103.625 10.1708 1 2 -12 1 8.69434 3.86557 -2 0 12 1 8.69434 3.86557 1 2 -12 -2 12.9962 3.88239 -2 0 -12 2 12.9962 3.88239 1 1 -9 -2 21.8008 3.64754 -2 0 -9 2 21.8008 3.64754 1 1 -8 -2 3.34922 2.07127 -2 0 -8 2 3.34922 2.07127 1 1 -7 -2 5.28635 1.76506 -2 0 -7 2 5.28635 1.76506 1 1 -6 -2 62.6671 4.12816 -2 0 -6 2 62.6671 4.12816 1 1 -5 -2 62.9187 2.99295 -2 0 -5 2 62.9187 2.99295 1 1 -4 -2 136.574 8.28464 -2 0 -4 2 136.574 8.28464 1 0 3 2 134.606 11.2986 -2 0 -3 2 134.606 11.2986 1 0 2 2 593.350 30.5429 -2 0 -2 2 593.350 30.5429 1 0 1 2 870.806 20.8216 -2 0 -1 2 870.806 20.8216 1 0 0 2 466.789 10.8810 -2 0 0 2 466.789 10.8810 1 0 -1 2 453.854 16.8506 -2 0 1 2 453.854 16.8506 1 0 -2 2 522.436 28.2910 -2 0 2 2 522.436 28.2910 1 0 -3 2 295.098 23.0945 -2 0 3 2 295.098 23.0945 1 0 4 2 20.9294 2.16102 1 1 -5 2 238.134 9.68086 -2 0 5 2 238.134 9.68086 1 1 -6 2 13.6844 1.88649 -2 0 6 2 13.6844 1.88649 1 1 -7 2 36.8827 3.91847 -2 0 7 2 36.8827 3.91847 1 1 -8 2 43.6914 3.53969 -2 0 8 2 43.6914 3.53969 1 1 -9 2 22.7234 4.28601 -2 0 9 2 22.7234 4.28601 1 1 -10 2 4.57304 2.66456 -2 0 10 2 4.57304 2.66456 1 2 -11 2 15.6999 5.81477 -2 0 11 2 15.6999 5.81477 1 1 -11 2 19.4881 5.00595 -2 0 11 2 19.4881 5.00595 1 2 -12 2 4.98176 3.46968 -2 0 12 2 4.98176 3.46968 1 2 -12 -3 5.60591 4.06897 -2 0 -12 3 5.60591 4.06897 1 1 -10 -3 12.8198 4.66270 -2 0 -10 3 12.8198 4.66270 1 1 -9 -3 0.97331 5.37047 -2 0 -9 3 0.97331 5.37047 1 1 -8 -3 31.0109 3.16463 -2 0 -8 3 31.0109 3.16463 1 1 -7 -3 8.20661 2.00955 -2 0 -7 3 8.20661 2.00955 1 1 -6 -3 207.538 7.57033 -2 0 -6 3 207.538 7.57033 1 1 -5 -3 465.377 14.7225 -2 0 -5 3 465.377 14.7225 1 1 -4 -3 54.7947 3.74331 -2 0 -4 3 54.7947 3.74331 1 0 3 3 120.815 10.4993 -2 0 -3 3 120.815 10.4993 1 0 2 3 435.720 14.0284 -2 0 -2 3 435.720 14.0284 1 0 1 3 1115.53 29.9961 -2 0 -1 3 1115.53 29.9961 1 0 0 3 45.2945 1.58515 -2 0 0 3 45.2945 1.58515 1 0 -1 3 906.685 31.2196 -2 0 1 3 906.685 31.2196 1 0 -2 3 522.465 40.2740 -2 0 2 3 522.465 40.2740 1 0 -3 3 71.0414 6.79087 -2 0 3 3 71.0414 6.79087 1 0 4 3 115.403 7.40434 1 1 -5 3 432.039 24.2038 -2 0 5 3 432.039 24.2038 1 1 -6 3 74.7187 4.60789 -2 0 6 3 74.7187 4.60789 1 1 -7 3 161.413 7.20414 -2 0 7 3 161.413 7.20414 1 1 -8 3 18.3102 2.00208 -2 0 8 3 18.3102 2.00208 1 1 -9 3 3.42581 2.38372 -2 0 9 3 3.42581 2.38372 1 1 -10 3 7.69523 3.19501 -2 0 10 3 7.69523 3.19501 1 2 -11 3 3.92507 5.63129 -2 0 11 3 3.92507 5.63129 1 1 -11 3 0.85505 4.13295 -2 0 11 3 0.85505 4.13295 1 2 -12 3 0.96841 3.41192 -2 0 12 3 0.96841 3.41192 1 0 -12 4 -0.6730 9.27655 1 1 -9 -4 6.93496 3.29216 -2 0 -9 4 6.93496 3.29216 1 1 -8 -4 19.0514 3.94474 -2 0 -8 4 19.0514 3.94474 1 1 -7 -4 47.9131 4.78728 -2 0 -7 4 47.9131 4.78728 1 1 -6 -4 16.4073 2.30514 -2 0 -6 4 16.4073 2.30514 1 1 -5 -4 31.9627 2.39817 -2 0 -5 4 31.9627 2.39817 1 1 -4 -4 258.706 9.38428 -2 0 -4 4 258.706 9.38428 1 0 3 4 32.2489 2.18573 -2 0 -3 4 32.2489 2.18573 1 0 2 4 70.8349 2.98314 -2 0 -2 4 70.8349 2.98314 1 0 1 4 2176.14 61.8924 -2 0 -1 4 2176.14 61.8924 1 0 0 4 34.4060 1.71511 -2 0 0 4 34.4060 1.71511 1 0 -1 4 2228.66 74.7909 -2 0 1 4 2228.66 74.7909 1 0 -2 4 111.413 4.73518 -2 0 2 4 111.413 4.73518 1 0 -3 4 33.9390 4.72370 -2 0 3 4 33.9390 4.72370 1 1 -4 4 6.59243 2.22262 -2 0 4 4 6.59243 2.22262 1 1 -5 4 197.227 12.2366 -2 0 5 4 197.227 12.2366 1 1 -6 4 204.852 18.7589 -2 0 6 4 204.852 18.7589 1 1 -7 4 48.2179 3.25881 -2 0 7 4 48.2179 3.25881 1 1 -8 4 71.9877 5.66720 -2 0 8 4 71.9877 5.66720 1 1 -9 4 11.8935 2.80021 -2 0 9 4 11.8935 2.80021 1 2 -10 4 54.9185 9.12277 -2 0 10 4 54.9185 9.12277 1 2 -12 4 5.07034 6.46349 -2 0 12 4 5.07034 6.46349 1 1 -9 -5 13.9734 6.59813 -2 0 -9 5 13.9734 6.59813 1 1 -8 -5 4.00451 2.26934 -2 0 -8 5 4.00451 2.26934 1 1 -7 -5 33.4955 3.40415 -2 0 -7 5 33.4955 3.40415 1 1 -6 -5 1.48967 2.32441 -2 0 -6 5 1.48967 2.32441 1 1 -5 -5 10.8450 1.71293 -2 0 -5 5 10.8450 1.71293 1 1 -4 -5 98.3405 5.96785 -2 0 -4 5 98.3405 5.96785 1 0 4 5 185.342 16.0830 -2 0 -4 5 185.342 16.0830 1 0 3 5 42.0238 3.01941 -2 0 -3 5 42.0238 3.01941 1 0 2 5 465.249 12.8004 -2 0 -2 5 465.249 12.8004 1 0 1 5 137.865 4.59767 -2 0 -1 5 137.865 4.59767 1 0 0 5 42.9879 2.02693 -2 0 0 5 42.9879 2.02693 1 0 -1 5 135.452 5.63072 -2 0 1 5 135.452 5.63072 1 0 -2 5 491.499 16.9050 -2 0 2 5 491.499 16.9050 1 0 -3 5 149.188 13.2817 -2 0 3 5 149.188 13.2817 1 1 -4 5 141.592 7.48866 -2 0 4 5 141.592 7.48866 1 1 -5 5 149.315 7.50300 -2 0 5 5 149.315 7.50300 1 1 -6 5 30.0401 3.57387 -2 0 6 5 30.0401 3.57387 1 1 -7 5 136.133 7.61033 -2 0 7 5 136.133 7.61033 1 1 -8 5 35.7806 4.77152 -2 0 8 5 35.7806 4.77152 1 1 -9 5 16.1962 3.86432 -2 0 9 5 16.1962 3.86432 1 1 -10 5 32.5196 4.79453 -2 0 10 5 32.5196 4.79453 1 2 -10 5 18.6196 6.32749 -2 0 10 5 18.6196 6.32749 1 2 -11 5 4.01567 4.01442 -2 0 11 5 4.01567 4.01442 1 1 -9 -6 4.66643 5.45780 -2 0 -9 6 4.66643 5.45780 1 1 -8 -6 54.2121 5.86424 -2 0 -8 6 54.2121 5.86424 1 1 -7 -6 44.0524 4.96835 -2 0 -7 6 44.0524 4.96835 1 1 -6 -6 37.6588 2.65995 -2 0 -6 6 37.6588 2.65995 1 1 -5 -6 8.04184 1.99181 -2 0 -5 6 8.04184 1.99181 1 1 -4 -6 110.131 7.82739 -2 0 -4 6 110.131 7.82739 1 0 3 6 105.367 3.95300 -2 0 -3 6 105.367 3.95300 1 0 2 6 55.2305 2.41606 -2 0 -2 6 55.2305 2.41606 1 0 1 6 290.969 8.56952 -2 0 -1 6 290.969 8.56952 1 0 0 6 -0.1521 0.95416 -2 0 0 6 -0.1521 0.95416 1 0 -1 6 253.774 8.13879 -2 0 1 6 253.774 8.13879 1 0 -2 6 47.0937 2.78991 -2 0 2 6 47.0937 2.78991 1 0 -3 6 55.2786 9.08630 -2 0 3 6 55.2786 9.08630 1 1 -4 6 432.655 21.6620 -2 0 4 6 432.655 21.6620 1 1 -5 6 51.1796 5.17451 -2 0 5 6 51.1796 5.17451 1 1 -6 6 33.4560 6.96930 -2 0 6 6 33.4560 6.96930 1 1 -7 6 39.8955 4.43283 -2 0 7 6 39.8955 4.43283 1 1 -8 6 57.3261 4.63548 -2 0 8 6 57.3261 4.63548 1 1 -9 6 13.3410 3.26979 -2 0 9 6 13.3410 3.26979 1 1 -10 6 -3.1101 5.68320 -2 0 10 6 -3.1101 5.68320 1 2 -10 6 -4.1159 5.59608 -2 0 10 6 -4.1159 5.59608 1 2 -11 6 -1.2610 3.80413 -2 0 11 6 -1.2610 3.80413 1 1 -9 -7 46.3533 6.56193 -2 0 -9 7 46.3533 6.56193 1 1 -7 -7 26.1870 3.18544 -2 0 -7 7 26.1870 3.18544 1 1 -6 -7 24.4392 3.58749 -2 0 -6 7 24.4392 3.58749 1 1 -5 -7 57.0470 5.65040 -2 0 -5 7 57.0470 5.65040 1 0 4 7 66.9564 8.52278 -2 0 -4 7 66.9564 8.52278 1 1 -4 -7 73.8859 9.36235 -2 0 -4 7 73.8859 9.36235 1 0 3 7 32.5441 2.76072 -2 0 -3 7 32.5441 2.76072 1 0 2 7 40.1689 2.24690 -2 0 -2 7 40.1689 2.24690 1 0 1 7 23.6770 1.75338 -2 0 -1 7 23.6770 1.75338 1 0 0 7 53.8556 2.96338 -2 0 0 7 53.8556 2.96338 1 0 -1 7 7.64099 1.73614 -2 0 1 7 7.64099 1.73614 1 0 -2 7 61.1914 3.97055 -2 0 2 7 61.1914 3.97055 1 1 -3 7 51.0430 5.81568 -2 0 3 7 51.0430 5.81568 1 0 -3 7 27.3227 5.50983 -2 0 3 7 27.3227 5.50983 1 1 -4 7 33.9897 3.88698 -2 0 4 7 33.9897 3.88698 1 1 -5 7 331.814 16.4375 -2 0 5 7 331.814 16.4375 1 1 -6 7 77.0931 7.12775 -2 0 6 7 77.0931 7.12775 1 1 -7 7 34.9822 4.17374 -2 0 7 7 34.9822 4.17374 1 1 -8 7 37.3725 4.55763 -2 0 8 7 37.3725 4.55763 1 1 -9 7 79.6770 6.14966 -2 0 9 7 79.6770 6.14966 1 2 -10 7 4.86776 6.05252 -2 0 10 7 4.86776 6.05252 1 1 -10 7 41.2770 5.81043 -2 0 10 7 41.2770 5.81043 1 2 -11 7 -2.3860 5.75146 -2 0 11 7 -2.3860 5.75146 1 1 -9 -8 22.7789 5.45371 -2 0 -9 8 22.7789 5.45371 1 1 -8 -8 8.20263 4.68905 -2 0 -8 8 8.20263 4.68905 1 1 -7 -8 54.4797 8.30213 -2 0 -7 8 54.4797 8.30213 1 1 -6 -8 31.4067 3.30600 -2 0 -6 8 31.4067 3.30600 1 1 -5 -8 51.5943 5.89589 -2 0 -5 8 51.5943 5.89589 1 0 4 8 387.592 32.6365 -2 0 -4 8 387.592 32.6365 1 1 -4 -8 521.490 40.9005 -2 0 -4 8 521.490 40.9005 1 0 3 8 16.9560 2.71237 -2 0 -3 8 16.9560 2.71237 1 0 2 8 12.3572 2.09770 -2 0 -2 8 12.3572 2.09770 1 0 1 8 20.1558 2.17851 -2 0 -1 8 20.1558 2.17851 1 0 0 8 5.75883 0.99426 -2 0 0 8 5.75883 0.99426 1 0 -1 8 27.2188 2.45916 -2 0 1 8 27.2188 2.45916 1 0 -2 8 21.3884 2.55549 -2 0 2 8 21.3884 2.55549 1 1 -3 8 44.1509 5.87154 -2 0 3 8 44.1509 5.87154 1 1 -4 8 165.502 10.2932 -2 0 4 8 165.502 10.2932 1 1 -5 8 49.8871 6.06189 -2 0 5 8 49.8871 6.06189 1 1 -6 8 43.2416 3.40094 -2 0 6 8 43.2416 3.40094 1 1 -7 8 23.0600 4.90338 -2 0 7 8 23.0600 4.90338 1 1 -8 8 0.94823 2.29334 -2 0 8 8 0.94823 2.29334 1 1 -9 8 19.7287 6.75380 -2 0 9 8 19.7287 6.75380 1 1 -10 8 12.9092 5.00267 -2 0 10 8 12.9092 5.00267 1 0 -10 9 5.52673 5.13050 1 1 -9 -9 7.34535 5.59696 -2 0 -9 9 7.34535 5.59696 1 1 -8 -9 2.94291 4.44547 -2 0 -8 9 2.94291 4.44547 1 1 -7 -9 23.5138 3.53312 -2 0 -7 9 23.5138 3.53312 1 1 -6 -9 27.4140 4.50368 -2 0 -6 9 27.4140 4.50368 1 0 5 9 52.6997 9.00102 -2 0 -5 9 52.6997 9.00102 1 1 -5 -9 27.1872 5.16042 -2 0 -5 9 27.1872 5.16042 1 1 -4 -9 446.935 35.9894 -2 0 -4 9 446.935 35.9894 1 0 4 9 477.059 39.7442 -2 0 -4 9 477.059 39.7442 1 0 3 9 265.083 11.7491 -2 0 -3 9 265.083 11.7491 1 0 2 9 75.3449 4.60094 -2 0 -2 9 75.3449 4.60094 1 0 1 9 19.4869 2.25903 -2 0 -1 9 19.4869 2.25903 1 0 0 9 10.0461 1.13890 -2 0 0 9 10.0461 1.13890 1 0 -1 9 30.9709 3.88690 -2 0 1 9 30.9709 3.88690 1 0 -2 9 65.4842 5.65815 -2 0 2 9 65.4842 5.65815 1 0 3 9 80.0062 9.46679 1 1 -4 9 686.661 51.8118 -2 0 4 9 686.661 51.8118 1 1 -5 9 131.817 9.02133 -2 0 5 9 131.817 9.02133 1 1 -6 9 27.7888 5.36798 -2 0 6 9 27.7888 5.36798 1 1 -7 9 14.9484 7.01194 -2 0 7 9 14.9484 7.01194 1 1 -8 9 30.0728 6.18804 -2 0 8 9 30.0728 6.18804 1 1 -9 9 32.1523 5.99668 -2 0 9 9 32.1523 5.99668 1 1 -9 -10 1.08739 5.72011 -2 0 -9 10 1.08739 5.72011 1 1 -8 -10 54.7735 6.93524 -2 0 -8 10 54.7735 6.93524 1 1 -7 -10 14.5890 4.61663 -2 0 -7 10 14.5890 4.61663 1 1 -6 -10 33.3874 8.61692 -2 0 -6 10 33.3874 8.61692 1 0 5 10 110.546 13.6934 -2 0 -5 10 110.546 13.6934 1 1 -5 -10 150.119 15.0753 -2 0 -5 10 150.119 15.0753 1 1 -4 -10 45.4405 9.15966 -2 0 -4 10 45.4405 9.15966 1 0 4 10 29.2798 7.80848 -2 0 -4 10 29.2798 7.80848 1 0 3 10 212.890 11.5361 -2 0 -3 10 212.890 11.5361 1 0 2 10 53.3151 3.93875 -2 0 -2 10 53.3151 3.93875 1 0 1 10 9.61229 1.69343 -2 0 -1 10 9.61229 1.69343 1 0 0 10 170.975 10.4378 -2 0 0 10 170.975 10.4378 1 0 -1 10 2.09267 3.04566 -2 0 1 10 2.09267 3.04566 1 0 -2 10 37.4039 4.52012 -2 0 2 10 37.4039 4.52012 1 0 3 10 65.8880 9.08948 1 1 -4 10 36.0591 4.66938 -2 0 4 10 36.0591 4.66938 1 1 -5 10 59.7547 9.56938 -2 0 5 10 59.7547 9.56938 1 1 -6 10 12.0597 3.92456 -2 0 6 10 12.0597 3.92456 1 1 -7 10 21.7571 5.67612 -2 0 7 10 21.7571 5.67612 1 1 -8 10 53.4083 10.9806 -2 0 8 10 53.4083 10.9806 1 1 -9 10 8.17125 5.45596 -2 0 9 10 8.17125 5.45596 1 1 -8 -11 8.53639 4.14918 -2 0 -8 11 8.53639 4.14918 1 1 -7 -11 0.23300 3.97333 -2 0 -7 11 0.23300 3.97333 1 1 -6 -11 11.5297 3.83072 -2 0 -6 11 11.5297 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27 -2 -5 8.74053 4.65503 1 27 1 -5 53.8093 10.1681 -2 27 -1 -5 53.8093 10.1681 1 27 0 -5 3.71030 7.09832 -2 27 0 -5 3.71030 7.09832 1 27 -1 -5 14.7134 4.46827 -2 27 1 -5 14.7134 4.46827 1 27 -2 -5 -3.8770 6.87003 -2 27 2 -5 -3.8770 6.87003 1 27 -3 -4 4.80918 4.75719 1 27 2 -4 8.52187 7.58941 -2 27 -2 -4 8.52187 7.58941 1 27 1 -4 14.4870 6.77357 -2 27 -1 -4 14.4870 6.77357 1 27 0 -4 3.00621 6.38523 -2 27 0 -4 3.00621 6.38523 1 27 -1 -4 42.2174 5.79506 -2 27 1 -4 42.2174 5.79506 1 27 -2 -4 20.6576 5.63327 -2 27 2 -4 20.6576 5.63327 1 27 3 -4 28.8585 10.7055 1 27 -4 -3 15.3723 8.06315 1 27 -3 -3 -4.1583 6.57249 1 27 -2 -3 10.9157 7.00939 1 27 1 -3 12.1024 7.55449 -2 27 -1 -3 12.1024 7.55449 1 27 0 -3 1.18384 3.09083 -2 27 0 -3 1.18384 3.09083 1 27 -1 -3 -3.5999 6.28727 -2 27 1 -3 -3.5999 6.28727 1 27 -2 -3 14.5516 7.60459 -2 27 2 -3 14.5516 7.60459 1 27 3 -3 10.1239 6.59486 1 27 -4 -2 -1.3952 5.94267 1 27 -3 -2 4.48119 6.50678 1 27 -2 -2 5.77197 6.18152 1 27 1 -2 -0.8561 3.51317 -2 27 -1 -2 -0.8561 3.51317 1 27 0 -2 50.6543 6.91266 -2 27 0 -2 50.6543 6.91266 1 27 -1 -2 16.2579 4.85100 -2 27 1 -2 16.2579 4.85100 1 27 -2 -2 1.12818 6.36446 -2 27 2 -2 1.12818 6.36446 1 27 -3 -2 2.31554 6.66230 -2 27 3 -2 2.31554 6.66230 1 27 4 -2 0.96804 10.3295 1 27 -4 -1 9.25097 7.43501 1 27 -3 -1 9.95738 7.54953 1 27 -2 -1 2.56978 6.02490 1 27 1 -1 5.01439 3.76681 -2 27 -1 -1 5.01439 3.76681 1 27 0 -1 -4.6492 4.30895 -2 27 0 -1 -4.6492 4.30895 1 27 -1 -1 12.1773 5.89855 -2 27 1 -1 12.1773 5.89855 1 27 -2 -1 9.71054 7.00942 -2 27 2 -1 9.71054 7.00942 1 27 -3 -1 7.03952 7.40943 -2 27 3 -1 7.03952 7.40943 1 27 4 -1 11.7830 7.94422 1 27 -4 0 8.06213 4.27181 1 27 -3 0 -3.6163 5.10431 1 27 2 0 20.1442 4.79587 -2 27 -2 0 20.1442 4.79587 1 27 1 0 -2.2302 3.78995 -2 27 -1 0 -2.2302 3.78995 1 27 0 0 12.6889 4.24398 -2 27 0 0 12.6889 4.24398 1 27 -1 0 1.69027 5.63581 -2 27 1 0 1.69027 5.63581 1 27 -2 0 24.6479 7.76719 -2 27 2 0 24.6479 7.76719 1 27 3 0 15.5901 7.30624 1 27 4 0 7.32531 6.86701 1 27 -4 1 -0.4758 7.14655 1 27 -3 1 -4.3348 6.35874 1 27 -2 1 5.17725 6.29592 1 27 1 1 -1.8460 4.58501 -2 27 -1 1 -1.8460 4.58501 1 27 0 1 -3.4862 4.53123 1 27 -1 1 5.60646 6.15165 -2 27 1 1 5.60646 6.15165 1 27 2 1 -0.0698 5.78843 1 27 3 1 -3.4881 5.62067 1 27 4 1 21.4919 9.33199 1 27 -4 2 -0.1960 4.24643 1 27 -3 2 -0.8809 6.05369 1 27 2 2 8.79322 5.10962 -2 27 -2 2 8.79322 5.10962 1 27 -1 2 -2.7681 5.90183 1 27 0 2 3.01159 3.46290 -2 27 0 2 3.01159 3.46290 1 27 -1 2 0.34322 5.92082 -2 27 1 2 0.34322 5.92082 1 27 -2 2 10.5150 7.39408 -2 27 2 2 10.5150 7.39408 1 27 3 2 8.55061 6.85221 1 27 3 3 16.7682 10.1253 -2 27 -3 3 16.7682 10.1253 1 27 2 3 0.98379 5.15992 -2 27 -2 3 0.98379 5.15992 1 27 1 3 -4.1411 5.51900 -2 27 -1 3 -4.1411 5.51900 1 27 0 3 -0.2255 6.28049 -2 27 0 3 -0.2255 6.28049 1 27 1 3 14.6716 7.07165 1 27 -2 3 20.7679 7.94069 -2 27 2 3 20.7679 7.94069 1 27 3 3 9.94328 6.98352 1 27 2 4 3.77165 9.46066 -2 27 -2 4 3.77165 9.46066 1 27 1 4 28.9598 6.00988 -2 27 -1 4 28.9598 6.00988 1 27 0 4 5.87718 6.17546 -2 27 0 4 5.87718 6.17546 1 27 -1 4 15.7117 7.42636 -2 27 1 4 15.7117 7.42636 1 27 2 4 3.10540 5.38231 1 28 -1 -4 8.02548 7.24335 1 28 0 -4 15.0252 4.92296 -2 28 0 -4 15.0252 4.92296 1 28 -1 -4 -7.7153 6.21753 -2 28 1 -4 -7.7153 6.21753 1 28 -2 -3 -6.4596 5.86900 1 28 1 -3 11.8698 7.47311 -2 28 -1 -3 11.8698 7.47311 1 28 0 -3 -2.7654 3.24319 -2 28 0 -3 -2.7654 3.24319 1 28 -1 -3 -0.7643 4.29867 -2 28 1 -3 -0.7643 4.29867 1 28 -2 -3 -2.3200 7.33347 -2 28 2 -3 -2.3200 7.33347 1 28 -3 -2 -2.7122 7.77214 1 28 -2 -2 2.13960 6.00147 1 28 -1 -2 0.55663 6.97080 1 28 0 -2 -4.7237 4.35887 -2 28 0 -2 -4.7237 4.35887 1 28 -1 -2 10.0049 4.73061 -2 28 1 -2 10.0049 4.73061 1 28 -2 -2 14.8435 5.19055 -2 28 2 -2 14.8435 5.19055 1 28 -3 -1 -7.5121 6.91297 1 28 -2 -1 -0.0348 5.86619 1 28 -1 -1 -0.3108 5.28449 1 28 0 -1 1.45748 4.64558 -2 28 0 -1 1.45748 4.64558 1 28 -1 -1 4.20619 6.19968 -2 28 1 -1 4.20619 6.19968 1 28 -2 -1 18.8490 7.99433 -2 28 2 -1 18.8490 7.99433 1 28 -3 0 -7.6878 7.18776 1 28 -2 0 10.4179 7.47022 1 28 1 0 10.3739 4.79381 -2 28 -1 0 10.3739 4.79381 1 28 0 0 4.43976 4.12206 -2 28 0 0 4.43976 4.12206 1 28 -1 0 24.4779 7.09911 -2 28 1 0 24.4779 7.09911 1 28 2 0 11.9358 7.11126 1 28 -3 1 1.70958 9.66897 1 28 -2 1 4.59336 6.72194 1 28 1 1 2.96775 4.75992 -2 28 -1 1 2.96775 4.75992 1 28 0 1 -0.7306 3.94538 -2 28 0 1 -0.7306 3.94538 1 28 1 1 10.5828 7.03780 1 28 -2 1 23.3708 8.55448 -2 28 2 1 23.3708 8.55448 1 28 -2 2 -3.6213 4.03675 1 28 1 2 3.84185 5.64323 -2 28 -1 2 3.84185 5.64323 1 28 0 2 9.99022 4.08003 -2 28 0 2 9.99022 4.08003 1 28 1 2 -1.4420 6.82667 1 28 2 2 3.12500 6.24285 1 28 -1 3 0.73928 3.21197 1 28 0 3 -3.4892 5.42043 -2 28 0 3 -3.4892 5.42043 1 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 62208 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1A O 0.7790(2) 0.3987(6) 0.5851(4) 0.0319(12) Uani 1 1 d D . . . . N1A N 0.6840(3) 0.4266(8) 0.3535(5) 0.0315(14) Uani 1 1 d D . . . . H1A H 0.673489 0.529653 0.348935 0.038 Uiso 1 1 calc R U . . . C1A C 0.8983(4) 0.2921(12) 0.6237(8) 0.053(3) Uani 1 1 d D . . . . H1AA H 0.880044 0.278284 0.545057 0.063 Uiso 1 1 calc R U . . . C2A C 0.9519(4) 0.2215(12) 0.6577(8) 0.051(2) Uani 1 1 d D . . . . H2AA H 0.972666 0.169418 0.598942 0.061 Uiso 1 1 calc R U . . . C3A C 0.9751(4) 0.2267(9) 0.7765(7) 0.0386(18) Uani 1 1 d D . . . . H3AA H 1.008492 0.169769 0.801798 0.046 Uiso 1 1 calc R U . . . C4A C 0.9487(4) 0.3155(8) 0.8556(7) 0.0330(15) Uani 1 1 d D . . . . H4AA H 0.965419 0.325566 0.935753 0.040 Uiso 1 1 calc R U . . . C5A C 0.8988(3) 0.3894(8) 0.8206(6) 0.0291(14) Uani 1 1 d D . . . . H5AA H 0.880954 0.449748 0.877822 0.035 Uiso 1 1 calc R U . . . C6A C 0.8724(3) 0.3806(9) 0.7037(6) 0.0322(16) Uani 1 1 d D . . . . C7A C 0.8197(3) 0.4765(8) 0.6681(6) 0.0282(14) Uani 1 1 d D . . . . H7AA H 0.797001 0.498592 0.742068 0.034 Uiso 1 1 calc R U . . . C8A C 0.8432(3) 0.6190(9) 0.6138(7) 0.0329(15) Uani 1 1 d D . . . . C9A C 0.8687(4) 0.6230(11) 0.5013(7) 0.047(2) Uani 1 1 d D . . . . H9AA H 0.873929 0.537183 0.457196 0.056 Uiso 1 1 calc R U . . . C10A C 0.8866(5) 0.7545(12) 0.4539(8) 0.056(2) Uani 1 1 d D . . . . H10A H 0.904451 0.757425 0.377246 0.067 Uiso 1 1 calc R U . . . C11A C 0.8789(5) 0.8823(12) 0.5162(9) 0.056(2) Uani 1 1 d D . . . . H11A H 0.890598 0.971838 0.482791 0.068 Uiso 1 1 calc R U . . . C12A C 0.8541(4) 0.8740(11) 0.6266(9) 0.047(2) Uani 1 1 d D . . . . H12A H 0.849834 0.959381 0.671881 0.056 Uiso 1 1 calc R U . . . C13A C 0.8348(4) 0.7445(9) 0.6751(7) 0.0388(17) Uani 1 1 d D . . . . H13A H 0.815828 0.742709 0.750620 0.047 Uiso 1 1 calc R U . . . C14A C 0.7223(3) 0.4679(9) 0.5694(6) 0.0281(15) Uani 1 1 d D . . . . H14A H 0.729333 0.565168 0.537066 0.034 Uiso 1 1 calc R U . . . H14B H 0.702794 0.476716 0.648052 0.034 Uiso 1 1 calc R U . . . C15A C 0.6806(3) 0.3806(9) 0.4822(6) 0.0272(15) Uani 1 1 d D . . . . H15A H 0.691628 0.278954 0.487927 0.033 Uiso 1 1 calc R U . . . H15B H 0.637772 0.387670 0.506943 0.033 Uiso 1 1 calc R U . . . C16A C 0.7469(4) 0.4123(11) 0.3096(7) 0.041(2) Uani 1 1 d D . . . . H16A H 0.748344 0.447743 0.226713 0.061 Uiso 1 1 calc R U . . . H16B H 0.757788 0.311509 0.311284 0.061 Uiso 1 1 calc R U . . . H16C H 0.776097 0.468260 0.361816 0.061 Uiso 1 1 calc R U . . . C17A C 0.6383(4) 0.3428(11) 0.2757(7) 0.044(2) Uani 1 1 d D . . . . H17A H 0.636419 0.383691 0.194438 0.065 Uiso 1 1 calc R U . . . H17B H 0.597820 0.346635 0.310427 0.065 Uiso 1 1 calc R U . . . H17C H 0.650561 0.243184 0.270994 0.065 Uiso 1 1 calc R U . . . O2A O 0.7168(3) 0.9293(7) 0.5447(4) 0.0377(14) Uani 1 1 d D . . . . H2A H 0.695487 0.879019 0.590582 0.045 Uiso 1 1 calc R U . . . O3A O 0.7060(3) 1.0325(7) 0.3679(4) 0.0365(14) Uani 1 1 d D . . . . O4A O 0.5987(2) 0.8591(6) 0.1830(4) 0.0300(12) Uani 1 1 d D . . . . O5A O 0.6636(2) 0.6924(6) 0.2383(4) 0.0264(11) Uani 1 1 d D . . . . O6A O 0.5285(3) 0.5622(7) 0.2481(5) 0.0432(15) Uani 1 1 d D . . . . O7A O 0.4485(3) 0.5910(7) 0.3617(6) 0.0428(15) Uani 1 1 d D . . . . H7A H 0.439018 0.507598 0.337754 0.051 Uiso 1 1 calc R U . . . O8A O 0.6257(2) 0.6693(6) 0.4530(4) 0.0262(11) Uani 1 1 d DG . . . . H8A H 0.613334 0.669289 0.523782 0.031 Uiso 1 1 calc R U . . . C18A C 0.6828(3) 0.9670(8) 0.4499(5) 0.0274(15) Uani 1 1 d D . . . . C19A C 0.6150(3) 0.9281(8) 0.4479(6) 0.0253(14) Uani 1 1 d D . . . . H19A H 0.592327 1.003177 0.404103 0.030 Uiso 1 1 calc R U . . . H19B H 0.601279 0.926648 0.531892 0.030 Uiso 1 1 calc R U . . . C20A C 0.5981(3) 0.7804(7) 0.3872(5) 0.0215(13) Uani 1 1 d D . . . . C21A C 0.6225(3) 0.7771(7) 0.2583(5) 0.0220(13) Uani 1 1 d D . . . . C22A C 0.5280(3) 0.7636(8) 0.3860(6) 0.0261(14) Uani 1 1 d D . . . . H22A H 0.514771 0.763843 0.470283 0.031 Uiso 1 1 calc R U . . . H22B H 0.510051 0.846964 0.344818 0.031 Uiso 1 1 calc R U . . . C23A C 0.5032(3) 0.6285(8) 0.3237(6) 0.0268(14) Uani 1 1 d D . . . . O1B O 0.2126(3) 0.8513(6) -0.0917(5) 0.0345(12) Uani 1 1 d D . . . . N1B N 0.3075(3) 0.8997(7) 0.1413(5) 0.0301(13) Uani 1 1 d D . . . . H1B H 0.317963 1.004286 0.147801 0.036 Uiso 1 1 calc R U . . . C1B C 0.1198(4) 0.6700(9) -0.1801(8) 0.0435(19) Uani 1 1 d D . . . . H1BB H 0.152267 0.638581 -0.128134 0.052 Uiso 1 1 calc R U . . . C2B C 0.0745(4) 0.5707(10) -0.2226(10) 0.054(2) Uani 1 1 d D . . . . H2BB H 0.076555 0.473121 -0.199924 0.065 Uiso 1 1 calc R U . . . C3B C 0.0268(4) 0.6151(10) -0.2974(7) 0.0423(18) Uani 1 1 d D . . . . H3BB H -0.003251 0.548347 -0.329688 0.051 Uiso 1 1 calc R U . . . C4B C 0.0237(4) 0.7611(10) -0.3248(7) 0.0437(19) Uani 1 1 d D . . . . H4BB H -0.009478 0.793518 -0.374362 0.052 Uiso 1 1 calc R U . . . C5B C 0.0677(4) 0.8570(9) -0.2814(7) 0.0375(17) Uani 1 1 d D . . . . H5BB H 0.064153 0.955805 -0.298409 0.045 Uiso 1 1 calc R U . . . C6B C 0.1184(4) 0.8096(9) -0.2112(6) 0.0336(15) Uani 1 1 d D . . . . C7B C 0.1667(4) 0.9217(8) -0.1661(6) 0.0355(16) Uani 1 1 d D . . . . H7BB H 0.186933 0.964134 -0.237484 0.043 Uiso 1 1 calc R U . . . C8B C 0.1391(4) 1.0429(8) -0.0938(6) 0.0335(15) Uani 1 1 d D . . . . C9B C 0.0962(5) 1.0041(10) -0.0087(7) 0.045(2) Uani 1 1 d D . . . . H9BB H 0.083980 0.906646 0.001023 0.054 Uiso 1 1 calc R U . . . C10B C 0.0718(5) 1.1098(10) 0.0615(7) 0.048(2) Uani 1 1 d D . . . . H10B H 0.042452 1.084172 0.119058 0.057 Uiso 1 1 calc R U . . . C11B C 0.0897(4) 1.2537(11) 0.0487(8) 0.050(2) Uani 1 1 d D . . . . H11B H 0.073277 1.325333 0.097850 0.059 Uiso 1 1 calc R U . . . C12B C 0.1314(4) 1.2892(11) -0.0362(8) 0.048(2) Uani 1 1 d D . . . . H12B H 0.143724 1.386758 -0.045157 0.058 Uiso 1 1 calc R U . . . C13B C 0.1565(4) 1.1861(9) -0.1100(7) 0.0392(17) Uani 1 1 d D . . . . H13B H 0.184603 1.212935 -0.169633 0.047 Uiso 1 1 calc R U . . . C14B C 0.2675(4) 0.9360(9) -0.0730(6) 0.0340(17) Uani 1 1 d D . . . . H14C H 0.258102 1.029294 -0.036650 0.041 Uiso 1 1 calc R U . . . H14D H 0.286699 0.953866 -0.151005 0.041 Uiso 1 1 calc R U . . . C15B C 0.3110(4) 0.8556(9) 0.0113(6) 0.0344(17) Uani 1 1 d D . . . . H15C H 0.301168 0.751880 0.003717 0.041 Uiso 1 1 calc R U . . . H15D H 0.353489 0.872389 -0.014292 0.041 Uiso 1 1 calc R U . . . C16B C 0.2446(4) 0.8751(11) 0.1861(7) 0.042(2) Uani 1 1 d D . . . . H16D H 0.243490 0.909732 0.269530 0.063 Uiso 1 1 calc R U . . . H16E H 0.233951 0.772672 0.183022 0.063 Uiso 1 1 calc R U . . . H16F H 0.215171 0.926895 0.135103 0.063 Uiso 1 1 calc R U . . . C17B C 0.3530(4) 0.8219(10) 0.2191(8) 0.044(2) Uani 1 1 d D . . . . H17D H 0.354569 0.862834 0.300778 0.065 Uiso 1 1 calc R U . . . H17E H 0.393564 0.831386 0.185007 0.065 Uiso 1 1 calc R U . . . H17F H 0.340497 0.720531 0.222450 0.065 Uiso 1 1 calc R U . . . O2B O 0.2815(2) 1.3876(7) -0.0502(4) 0.0334(13) Uani 1 1 d D . . . . H2B H 0.301618 1.327322 -0.086971 0.040 Uiso 1 1 calc R U . . . O3B O 0.2897(3) 1.4983(7) 0.1241(5) 0.0385(14) Uani 1 1 d D . . . . O4B O 0.4008(3) 1.3389(6) 0.3143(4) 0.0305(12) Uani 1 1 d D . . . . O5B O 0.3339(2) 1.1647(6) 0.2614(4) 0.0268(11) Uani 1 1 d D . . . . O6B O 0.4676(3) 1.0536(8) 0.2433(6) 0.0458(16) Uani 1 1 d D . . . . O7B O 0.5474(3) 1.0951(7) 0.1290(5) 0.0399(14) Uani 1 1 d D . . . . H7B H 0.560485 1.021730 0.163556 0.048 Uiso 1 1 calc R U . . . O8B O 0.3680(2) 1.1495(6) 0.0438(4) 0.0265(11) Uani 1 1 d D . . . . H8B H 0.378014 1.153603 -0.028523 0.032 Uiso 1 1 calc R U . . . C18B C 0.3139(3) 1.4343(8) 0.0467(5) 0.0248(13) Uani 1 1 d D . . . . C19B C 0.3820(3) 1.4090(7) 0.0520(5) 0.0235(13) Uani 1 1 d D . . . . H19C H 0.403349 1.487197 0.099098 0.028 Uiso 1 1 calc R U . . . H19D H 0.397140 1.411698 -0.030869 0.028 Uiso 1 1 calc R U . . . C20B C 0.3981(3) 1.2632(7) 0.1105(5) 0.0222(13) Uani 1 1 d D . . . . C21B C 0.3752(3) 1.2537(8) 0.2405(5) 0.0235(13) Uani 1 1 d D . . . . C22B C 0.4674(3) 1.2543(8) 0.1089(6) 0.0271(14) Uani 1 1 d D . . . . H22C H 0.479539 1.255222 0.023909 0.033 Uiso 1 1 calc R U . . . H22D H 0.486057 1.340822 0.149056 0.033 Uiso 1 1 calc R U . . . C23B C 0.4933(3) 1.1247(8) 0.1694(6) 0.0266(14) Uani 1 1 d 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 O1A 0.031(3) 0.049(3) 0.015(2) -0.010(2) -0.0048(18) 0.002(2) N1A 0.033(3) 0.038(4) 0.023(3) -0.001(3) -0.001(2) 0.007(3) C1A 0.047(5) 0.068(6) 0.042(4) -0.030(4) -0.025(4) 0.023(4) C2A 0.050(5) 0.062(6) 0.040(4) -0.015(4) -0.010(4) 0.027(5) C3A 0.032(4) 0.038(4) 0.045(4) 0.003(3) -0.012(3) 0.009(3) C4A 0.035(4) 0.036(4) 0.027(3) 0.004(3) -0.002(3) -0.009(3) C5A 0.033(3) 0.033(4) 0.021(3) 0.006(3) 0.001(3) -0.009(3) C6A 0.035(4) 0.042(4) 0.020(3) -0.003(3) -0.002(3) 0.008(3) C7A 0.020(3) 0.045(4) 0.018(3) -0.003(3) -0.003(2) -0.002(3) C8A 0.025(3) 0.047(4) 0.027(3) 0.002(3) 0.003(3) 0.003(3) C9A 0.051(5) 0.063(5) 0.025(4) -0.010(3) 0.009(3) -0.014(4) C10A 0.059(6) 0.079(6) 0.029(4) 0.004(4) 0.005(4) -0.027(5) C11A 0.056(6) 0.064(5) 0.049(5) 0.017(4) -0.001(4) -0.003(5) C12A 0.039(5) 0.051(5) 0.051(5) 0.009(4) 0.000(4) 0.002(4) C13A 0.036(4) 0.052(4) 0.030(4) -0.001(3) 0.008(3) 0.005(4) C14A 0.021(3) 0.046(4) 0.018(3) -0.003(3) -0.001(2) 0.001(3) C15A 0.024(3) 0.038(4) 0.020(3) 0.007(3) 0.003(2) -0.006(3) C16A 0.041(4) 0.058(6) 0.025(4) 0.009(4) 0.006(3) 0.012(4) C17A 0.053(5) 0.048(5) 0.028(4) -0.014(4) -0.020(4) 0.011(4) O2A 0.034(3) 0.063(4) 0.016(2) 0.011(2) -0.001(2) -0.014(3) O3A 0.043(3) 0.048(4) 0.018(2) 0.009(2) 0.004(2) -0.017(3) O4A 0.041(3) 0.042(3) 0.0079(19) -0.0014(19) 0.0008(19) 0.012(2) O5A 0.031(2) 0.040(3) 0.0095(19) 0.0012(19) 0.0055(17) 0.006(2) O6A 0.035(3) 0.056(4) 0.038(3) -0.024(3) 0.008(2) -0.013(3) O7A 0.040(3) 0.042(4) 0.047(3) -0.017(3) 0.017(3) -0.014(3) O8A 0.037(3) 0.037(3) 0.0048(18) 0.0004(18) 0.0022(18) 0.004(2) C18A 0.032(3) 0.038(4) 0.012(3) 0.001(2) 0.004(2) -0.005(3) C19A 0.029(3) 0.032(3) 0.014(3) -0.005(3) 0.001(2) -0.003(3) C20A 0.028(3) 0.032(3) 0.004(2) -0.005(2) -0.001(2) -0.001(3) C21A 0.027(3) 0.032(3) 0.008(2) -0.003(2) 0.004(2) 0.003(3) C22A 0.027(3) 0.031(4) 0.021(3) -0.002(3) 0.008(3) -0.003(3) C23A 0.024(3) 0.036(4) 0.019(3) -0.003(3) -0.001(2) -0.004(3) O1B 0.039(3) 0.040(3) 0.024(2) 0.000(2) 0.001(2) -0.014(2) N1B 0.034(3) 0.033(3) 0.022(3) 0.003(2) 0.003(2) -0.009(3) C1B 0.041(4) 0.040(4) 0.049(5) -0.003(4) 0.001(4) 0.004(3) C2B 0.047(5) 0.040(5) 0.075(7) 0.010(4) -0.006(4) -0.004(4) C3B 0.043(4) 0.054(4) 0.029(4) -0.008(3) 0.004(3) -0.009(4) C4B 0.042(4) 0.063(5) 0.025(4) 0.005(4) -0.012(3) 0.002(4) C5B 0.042(4) 0.047(4) 0.024(3) 0.002(3) 0.000(3) 0.012(3) C6B 0.037(4) 0.045(4) 0.018(3) 0.002(3) 0.001(3) -0.002(3) C7B 0.046(4) 0.041(4) 0.019(3) 0.007(3) 0.001(3) -0.010(3) C8B 0.036(4) 0.041(4) 0.022(3) 0.007(3) -0.009(3) -0.012(3) C9B 0.068(6) 0.040(4) 0.025(4) 0.002(3) 0.006(3) -0.009(4) C10B 0.059(5) 0.057(5) 0.025(4) -0.005(3) -0.012(3) -0.006(4) C11B 0.048(5) 0.054(4) 0.045(5) -0.012(4) -0.009(4) 0.007(4) C12B 0.044(5) 0.052(5) 0.047(5) -0.002(4) -0.015(3) 0.003(4) C13B 0.043(5) 0.044(4) 0.029(4) 0.010(3) -0.006(3) -0.009(3) C14B 0.043(4) 0.040(4) 0.019(3) 0.002(3) 0.001(3) -0.011(3) C15B 0.038(4) 0.039(4) 0.026(3) -0.001(3) 0.006(3) -0.004(3) C16B 0.043(4) 0.061(6) 0.021(3) 0.003(4) 0.014(3) -0.015(4) C17B 0.056(5) 0.040(5) 0.034(4) -0.004(4) -0.010(4) 0.006(4) O2B 0.032(3) 0.051(4) 0.018(2) -0.003(2) 0.0028(19) 0.000(3) O3B 0.045(3) 0.048(3) 0.023(3) -0.006(2) 0.007(2) 0.007(3) O4B 0.042(3) 0.041(3) 0.0077(19) -0.0023(19) -0.0013(19) -0.009(2) O5B 0.027(2) 0.039(3) 0.014(2) 0.005(2) 0.0040(18) -0.003(2) O6B 0.038(3) 0.061(4) 0.041(3) 0.027(3) 0.014(3) 0.015(3) O7B 0.037(3) 0.051(4) 0.033(3) 0.012(3) 0.011(2) 0.010(3) O8B 0.038(3) 0.037(3) 0.0043(18) -0.0018(18) -0.0006(18) -0.008(2) C18B 0.032(3) 0.027(4) 0.015(3) 0.005(2) 0.003(2) -0.001(3) C19B 0.029(3) 0.031(3) 0.010(3) 0.003(2) 0.004(2) -0.007(3) C20B 0.026(3) 0.029(3) 0.012(3) 0.000(2) 0.001(2) -0.004(3) C21B 0.025(3) 0.036(4) 0.011(3) 0.002(2) 0.003(2) 0.004(3) C22B 0.028(3) 0.040(4) 0.013(3) 0.000(3) 0.003(2) -0.001(3) C23B 0.023(3) 0.040(4) 0.017(3) -0.001(3) -0.001(2) 0.000(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' 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 C14A O1A C7A 111.0(5) . . ? C16A N1A C17A 110.9(6) . . ? C16A N1A C15A 111.2(6) . . ? C17A N1A C15A 110.3(6) . . ? C16A N1A H1A 108.1 . . ? C17A N1A H1A 108.1 . . ? C15A N1A H1A 108.1 . . ? C6A C1A C2A 119.8(7) . . ? C6A C1A H1AA 120.1 . . ? C2A C1A H1AA 120.1 . . ? C3A C2A C1A 120.8(8) . . ? C3A C2A H2AA 119.6 . . ? C1A C2A H2AA 119.6 . . ? C4A C3A C2A 118.2(7) . . ? C4A C3A H3AA 120.9 . . ? C2A C3A H3AA 120.9 . . ? C5A C4A C3A 120.4(7) . . ? C5A C4A H4AA 119.8 . . ? C3A C4A H4AA 119.8 . . ? C4A C5A C6A 122.6(7) . . ? C4A C5A H5AA 118.7 . . ? C6A C5A H5AA 118.7 . . ? C1A C6A C5A 117.6(7) . . ? C1A C6A C7A 122.7(6) . . ? C5A C6A C7A 119.5(6) . . ? O1A C7A C6A 108.1(6) . . ? O1A C7A C8A 111.8(5) . . ? C6A C7A C8A 111.5(6) . . ? O1A C7A H7AA 108.5 . . ? C6A C7A H7AA 108.5 . . ? C8A C7A H7AA 108.5 . . ? C13A C8A C9A 119.6(8) . . ? C13A C8A C7A 119.0(6) . . ? C9A C8A C7A 121.2(7) . . ? C8A C9A C10A 119.0(8) . . ? C8A C9A H9AA 120.5 . . ? C10A C9A H9AA 120.5 . . ? C9A C10A C11A 121.7(8) . . ? C9A C10A H10A 119.2 . . ? C11A C10A H10A 119.2 . . ? C12A C11A C10A 117.6(9) . . ? C12A C11A H11A 121.2 . . ? C10A C11A H11A 121.2 . . ? C11A C12A C13A 122.0(10) . . ? C11A C12A H12A 119.0 . . ? C13A C12A H12A 119.0 . . ? C8A C13A C12A 120.0(7) . . ? C8A C13A H13A 120.0 . . ? C12A C13A H13A 120.0 . . ? O1A C14A C15A 108.9(6) . . ? O1A C14A H14A 109.9 . . ? C15A C14A H14A 109.9 . . ? O1A C14A H14B 109.9 . . ? C15A C14A H14B 109.9 . . ? H14A C14A H14B 108.3 . . ? N1A C15A C14A 113.9(6) . . ? N1A C15A H15A 108.8 . . ? C14A C15A H15A 108.8 . . ? N1A C15A H15B 108.8 . . ? C14A C15A H15B 108.8 . . ? H15A C15A H15B 107.7 . . ? N1A C16A H16A 109.5 . . ? N1A C16A H16B 109.5 . . ? H16A C16A H16B 109.5 . . ? N1A C16A H16C 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? N1A C17A H17A 109.5 . . ? N1A C17A H17B 109.5 . . ? H17A C17A H17B 109.5 . . ? N1A C17A H17C 109.5 . . ? H17A C17A H17C 109.5 . . ? H17B C17A H17C 109.5 . . ? C18A O2A H2A 109.5 . . ? C23A O7A H7A 109.5 . . ? C20A O8A H8A 109.5 . . ? O3A C18A O2A 120.0(6) . . ? O3A C18A C19A 122.0(6) . . ? O2A C18A C19A 118.0(6) . . ? C18A C19A C20A 113.8(6) . . ? C18A C19A H19A 108.8 . . ? C20A C19A H19A 108.8 . . ? C18A C19A H19B 108.8 . . ? C20A C19A H19B 108.8 . . ? H19A C19A H19B 107.7 . . ? O8A C20A C22A 110.7(5) . . ? O8A C20A C21A 107.7(5) . . ? C22A C20A C21A 111.8(5) . . ? O8A C20A C19A 110.4(5) . . ? C22A C20A C19A 106.5(5) . . ? C21A C20A C19A 109.7(5) . . ? O5A C21A O4A 125.6(5) . . ? O5A C21A C20A 117.4(5) . . ? O4A C21A C20A 117.0(5) . . ? C23A C22A C20A 113.7(5) . . ? C23A C22A H22A 108.8 . . ? C20A C22A H22A 108.8 . . ? C23A C22A H22B 108.8 . . ? C20A C22A H22B 108.8 . . ? H22A C22A H22B 107.7 . . ? O6A C23A O7A 122.9(7) . . ? O6A C23A C22A 125.8(6) . . ? O7A C23A C22A 111.3(6) . . ? C14B O1B C7B 112.7(6) . . ? C16B N1B C17B 109.9(6) . . ? C16B N1B C15B 111.7(6) . . ? C17B N1B C15B 110.8(6) . . ? C16B N1B H1B 108.1 . . ? C17B N1B H1B 108.1 . . ? C15B N1B H1B 108.1 . . ? C6B C1B C2B 121.7(8) . . ? C6B C1B H1BB 119.1 . . ? C2B C1B H1BB 119.1 . . ? C3B C2B C1B 119.7(9) . . ? C3B C2B H2BB 120.2 . . ? C1B C2B H2BB 120.2 . . ? C2B C3B C4B 118.6(8) . . ? C2B C3B H3BB 120.7 . . ? C4B C3B H3BB 120.7 . . ? C5B C4B C3B 121.0(8) . . ? C5B C4B H4BB 119.5 . . ? C3B C4B H4BB 119.5 . . ? C4B C5B C6B 120.1(8) . . ? C4B C5B H5BB 119.9 . . ? C6B C5B H5BB 119.9 . . ? C1B C6B C5B 118.6(8) . . ? C1B C6B C7B 123.4(7) . . ? C5B C6B C7B 117.9(7) . . ? O1B C7B C6B 108.6(6) . . ? O1B C7B C8B 109.8(6) . . ? C6B C7B C8B 112.6(6) . . ? O1B C7B H7BB 108.6 . . ? C6B C7B H7BB 108.6 . . ? C8B C7B H7BB 108.6 . . ? C13B C8B C9B 120.8(8) . . ? C13B C8B C7B 121.9(7) . . ? C9B C8B C7B 117.3(7) . . ? C10B C9B C8B 119.1(8) . . ? C10B C9B H9BB 120.5 . . ? C8B C9B H9BB 120.5 . . ? C9B C10B C11B 121.1(9) . . ? C9B C10B H10B 119.5 . . ? C11B C10B H10B 119.5 . . ? C12B C11B C10B 118.7(9) . . ? C12B C11B H11B 120.6 . . ? C10B C11B H11B 120.6 . . ? C11B C12B C13B 122.0(9) . . ? C11B C12B H12B 119.0 . . ? C13B C12B H12B 119.0 . . ? C8B C13B C12B 118.3(8) . . ? C8B C13B H13B 120.8 . . ? C12B C13B H13B 120.8 . . ? O1B C14B C15B 108.3(6) . . ? O1B C14B H14C 110.0 . . ? C15B C14B H14C 110.0 . . ? O1B C14B H14D 110.0 . . ? C15B C14B H14D 110.0 . . ? H14C C14B H14D 108.4 . . ? N1B C15B C14B 113.2(7) . . ? N1B C15B H15C 108.9 . . ? C14B C15B H15C 108.9 . . ? N1B C15B H15D 108.9 . . ? C14B C15B H15D 108.9 . . ? H15C C15B H15D 107.8 . . ? N1B C16B H16D 109.5 . . ? N1B C16B H16E 109.5 . . ? H16D C16B H16E 109.5 . . ? N1B C16B H16F 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? N1B C17B H17D 109.5 . . ? N1B C17B H17E 109.5 . . ? H17D C17B H17E 109.5 . . ? N1B C17B H17F 109.5 . . ? H17D C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? C18B O2B H2B 109.5 . . ? C23B O7B H7B 109.5 . . ? C20B O8B H8B 109.5 . . ? O3B C18B O2B 120.2(7) . . ? O3B C18B C19B 122.1(6) . . ? O2B C18B C19B 117.6(6) . . ? C18B C19B C20B 112.8(5) . . ? C18B C19B H19C 109.0 . . ? C20B C19B H19C 109.0 . . ? C18B C19B H19D 109.0 . . ? C20B C19B H19D 109.0 . . ? H19C C19B H19D 107.8 . . ? O8B C20B C22B 111.7(6) . . ? O8B C20B C21B 106.7(5) . . ? C22B C20B C21B 111.5(5) . . ? O8B C20B C19B 109.9(5) . . ? C22B C20B C19B 106.2(5) . . ? C21B C20B C19B 111.0(5) . . ? O5B C21B O4B 126.4(6) . . ? O5B C21B C20B 118.3(5) . . ? O4B C21B C20B 115.3(6) . . ? C23B C22B C20B 114.9(6) . . ? C23B C22B H22C 108.5 . . ? C20B C22B H22C 108.5 . . ? C23B C22B H22D 108.5 . . ? C20B C22B H22D 108.5 . . ? H22C C22B H22D 107.5 . . ? O6B C23B O7B 123.6(7) . . ? O6B C23B C22B 124.7(6) . . ? O7B C23B C22B 111.6(6) . . ? 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 O1A C14A 1.420(8) . ? O1A C7A 1.432(8) . ? N1A C16A 1.485(9) . ? N1A C17A 1.493(9) . ? N1A C15A 1.497(8) . ? N1A H1A 1.0000 . ? C1A C6A 1.361(10) . ? C1A C2A 1.401(11) . ? C1A H1AA 0.9500 . ? C2A C3A 1.391(11) . ? C2A H2AA 0.9500 . ? C3A C4A 1.362(11) . ? C3A H3AA 0.9500 . ? C4A C5A 1.354(10) . ? C4A H4AA 0.9500 . ? C5A C6A 1.397(9) . ? C5A H5AA 0.9500 . ? C6A C7A 1.521(10) . ? C7A C8A 1.548(10) . ? C7A H7AA 1.0000 . ? C8A C13A 1.375(11) . ? C8A C9A 1.387(10) . ? C9A C10A 1.392(12) . ? C9A H9AA 0.9500 . ? C10A C11A 1.396(14) . ? C10A H10A 0.9500 . ? C11A C12A 1.360(12) . ? C11A H11A 0.9500 . ? C12A C13A 1.389(12) . ? C12A H12A 0.9500 . ? C13A H13A 0.9500 . ? C14A C15A 1.517(9) . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A H16A 0.9800 . ? C16A H16B 0.9800 . ? C16A H16C 0.9800 . ? C17A H17A 0.9800 . ? C17A H17B 0.9800 . ? C17A H17C 0.9800 . ? O2A C18A 1.318(8) . ? O2A H2A 0.8400 . ? O3A C18A 1.218(7) . ? O4A C21A 1.246(8) . ? O5A C21A 1.242(8) . ? O6A C23A 1.203(8) . ? O7A C23A 1.320(8) . ? O7A H7A 0.8400 . ? O8A C20A 1.410(8) . ? O8A H8A 0.8400 . ? C18A C19A 1.512(9) . ? C19A C20A 1.561(8) . ? C19A H19A 0.9900 . ? C19A H19B 0.9900 . ? C20A C22A 1.533(8) . ? C20A C21A 1.545(7) . ? C22A C23A 1.511(9) . ? C22A H22A 0.9900 . ? C22A H22B 0.9900 . ? O1B C14B 1.422(8) . ? O1B C7B 1.449(9) . ? N1B C16B 1.490(9) . ? N1B C17B 1.496(10) . ? N1B C15B 1.503(9) . ? N1B H1B 1.0000 . ? C1B C6B 1.354(11) . ? C1B C2B 1.401(12) . ? C1B H1BB 0.9500 . ? C2B C3B 1.379(12) . ? C2B H2BB 0.9500 . ? C3B C4B 1.404(12) . ? C3B H3BB 0.9500 . ? C4B C5B 1.364(11) . ? C4B H4BB 0.9500 . ? C5B C6B 1.411(10) . ? C5B H5BB 0.9500 . ? C6B C7B 1.531(10) . ? C7B C8B 1.538(10) . ? C7B H7BB 1.0000 . ? C8B C13B 1.397(11) . ? C8B C9B 1.398(10) . ? C9B C10B 1.388(12) . ? C9B H9BB 0.9500 . ? C10B C11B 1.400(13) . ? C10B H10B 0.9500 . ? C11B C12B 1.372(13) . ? C11B H11B 0.9500 . ? C12B C13B 1.400(12) . ? C12B H12B 0.9500 . ? C13B H13B 0.9500 . ? C14B C15B 1.523(10) . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B H16D 0.9800 . ? C16B H16E 0.9800 . ? C16B H16F 0.9800 . ? C17B H17D 0.9800 . ? C17B H17E 0.9800 . ? C17B H17F 0.9800 . ? O2B C18B 1.325(8) . ? O2B H2B 0.8400 . ? O3B C18B 1.194(8) . ? O4B C21B 1.242(8) . ? O5B C21B 1.238(8) . ? O6B C23B 1.204(8) . ? O7B C23B 1.317(8) . ? O7B H7B 0.8400 . ? O8B C20B 1.420(7) . ? O8B H8B 0.8400 . ? C18B C19B 1.511(9) . ? C19B C20B 1.558(9) . ? C19B H19C 0.9900 . ? C19B H19D 0.9900 . ? C20B C22B 1.518(9) . ? C20B C21B 1.547(8) . ? C22B C23B 1.504(9) . ? C22B H22C 0.9900 . ? C22B H22D 0.9900 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1A H1A O5A 1.00 1.97 2.842(9) 143.9 . yes N1A H1A O8A 1.00 2.07 2.876(9) 135.8 . yes C7A H7AA O3B 1.00 2.45 3.400(9) 157.6 2_676 yes C14A H14A O8A 0.99 2.63 3.116(9) 110.5 . yes C14A H14B O3B 0.99 2.53 3.432(9) 150.9 2_676 yes C15A H15B O7A 0.99 2.44 3.386(9) 159.4 2_666 yes C16A H16A O2B 0.98 2.57 3.485(10) 154.9 2_675 yes C16A H16C O1A 0.98 2.56 3.110(10) 115.3 . yes C17A H17B O6A 0.98 2.64 3.210(12) 117.5 . yes C17A H17C O3A 0.98 2.56 3.441(12) 149.1 1_545 yes O2A H2A O5B 0.84 1.83 2.604(7) 152.3 2_676 yes O7A H7A O4B 0.84 1.78 2.592(8) 163.3 1_545 yes O8A H8A O4B 0.84 1.84 2.667(6) 170.6 2_676 yes C22A H22B O6B 0.99 2.43 3.423(10) 179.0 . yes N1B H1B O5B 1.00 1.97 2.841(9) 144.3 . yes N1B H1B O8B 1.00 2.10 2.888(8) 134.4 . yes C14B H14D O3A 0.99 2.42 3.357(9) 157.7 2_675 yes C15B H15D O7B 0.99 2.57 3.537(10) 166.8 2_675 yes C16B H16F O1B 0.98 2.61 3.134(10) 113.9 . yes C17B H17E O6B 0.98 2.65 3.261(12) 120.4 . yes C17B H17F O3B 0.98 2.54 3.431(12) 150.4 1_545 yes O2B H2B O5A 0.84 1.88 2.568(7) 138.1 2_675 yes O7B H7B O4A 0.84 1.77 2.570(8) 158.8 . yes O8B H8B O4A 0.84 1.81 2.647(6) 173.5 2_675 yes C22B H22D O6A 0.99 2.47 3.464(10) 177.5 1_565 yes 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 C6A C1A C2A C3A 7.8(18) . . . . ? C1A C2A C3A C4A -7.6(16) . . . . ? C2A C3A C4A C5A 4.1(13) . . . . ? C3A C4A C5A C6A -0.8(12) . . . . ? C2A C1A C6A C5A -4.2(15) . . . . ? C2A C1A C6A C7A 171.2(10) . . . . ? C4A C5A C6A C1A 0.8(13) . . . . ? C4A C5A C6A C7A -174.8(7) . . . . ? C14A O1A C7A C6A 166.7(6) . . . . ? C14A O1A C7A C8A -70.2(7) . . . . ? C1A C6A C7A O1A 38.9(11) . . . . ? C5A C6A C7A O1A -145.7(7) . . . . ? C1A C6A C7A C8A -84.3(10) . . . . ? C5A C6A C7A C8A 91.0(8) . . . . ? O1A C7A C8A C13A 124.6(7) . . . . ? C6A C7A C8A C13A -114.3(8) . . . . ? O1A C7A C8A C9A -51.1(10) . . . . ? C6A C7A C8A C9A 70.0(9) . . . . ? C13A C8A C9A C10A 1.4(13) . . . . ? C7A C8A C9A C10A 177.0(8) . . . . ? C8A C9A C10A C11A -0.6(15) . . . . ? C9A C10A C11A C12A 1.0(16) . . . . ? C10A C11A C12A C13A -2.3(15) . . . . ? C9A C8A C13A C12A -2.6(13) . . . . ? C7A C8A C13A C12A -178.3(8) . . . . ? C11A C12A C13A C8A 3.1(14) . . . . ? C7A O1A C14A C15A -179.3(5) . . . . ? C16A N1A C15A C14A 60.9(9) . . . . ? C17A N1A C15A C14A -175.6(7) . . . . ? O1A C14A C15A N1A -93.3(7) . . . . ? O3A C18A C19A C20A 89.6(9) . . . . ? O2A C18A C19A C20A -91.1(8) . . . . ? C18A C19A C20A O8A 63.3(7) . . . . ? C18A C19A C20A C22A -176.4(5) . . . . ? C18A C19A C20A C21A -55.3(7) . . . . ? O8A C20A C21A O5A -6.2(8) . . . . ? C22A C20A C21A O5A -128.1(7) . . . . ? C19A C20A C21A O5A 114.0(7) . . . . ? O8A C20A C21A O4A 173.3(6) . . . . ? C22A C20A C21A O4A 51.4(9) . . . . ? C19A C20A C21A O4A -66.5(8) . . . . ? O8A C20A C22A C23A -63.0(7) . . . . ? C21A C20A C22A C23A 57.1(8) . . . . ? C19A C20A C22A C23A 176.9(6) . . . . ? C20A C22A C23A O6A -24.1(11) . . . . ? C20A C22A C23A O7A 156.6(6) . . . . ? C6B C1B C2B C3B -0.4(15) . . . . ? C1B C2B C3B C4B -2.7(15) . . . . ? C2B C3B C4B C5B 1.8(14) . . . . ? C3B C4B C5B C6B 2.2(13) . . . . ? C2B C1B C6B C5B 4.4(14) . . . . ? C2B C1B C6B C7B 179.6(8) . . . . ? C4B C5B C6B C1B -5.3(12) . . . . ? C4B C5B C6B C7B 179.3(7) . . . . ? C14B O1B C7B C6B 163.7(6) . . . . ? C14B O1B C7B C8B -72.8(7) . . . . ? C1B C6B C7B O1B 2.0(10) . . . . ? C5B C6B C7B O1B 177.2(6) . . . . ? C1B C6B C7B C8B -119.7(9) . . . . ? C5B C6B C7B C8B 55.5(9) . . . . ? O1B C7B C8B C13B 102.0(8) . . . . ? C6B C7B C8B C13B -136.9(7) . . . . ? O1B C7B C8B C9B -76.9(9) . . . . ? C6B C7B C8B C9B 44.2(9) . . . . ? C13B C8B C9B C10B -1.1(13) . . . . ? C7B C8B C9B C10B 177.8(8) . . . . ? C8B C9B C10B C11B -0.4(14) . . . . ? C9B C10B C11B C12B 1.0(14) . . . . ? C10B C11B C12B C13B 0.0(14) . . . . ? C9B C8B C13B C12B 2.1(12) . . . . ? C7B C8B C13B C12B -176.8(7) . . . . ? C11B C12B C13B C8B -1.5(13) . . . . ? C7B O1B C14B C15B 177.0(6) . . . . ? C16B N1B C15B C14B 59.5(9) . . . . ? C17B N1B C15B C14B -177.6(7) . . . . ? O1B C14B C15B N1B -95.5(8) . . . . ? O3B C18B C19B C20B 93.4(8) . . . . ? O2B C18B C19B C20B -89.2(7) . . . . ? C18B C19B C20B O8B 59.0(7) . . . . ? C18B C19B C20B C22B 179.9(5) . . . . ? C18B C19B C20B C21B -58.7(7) . . . . ? O8B C20B C21B O5B -5.9(8) . . . . ? C22B C20B C21B O5B -128.1(7) . . . . ? C19B C20B C21B O5B 113.8(7) . . . . ? O8B C20B C21B O4B 174.4(6) . . . . ? C22B C20B C21B O4B 52.2(8) . . . . ? C19B C20B C21B O4B -66.0(8) . . . . ? O8B C20B C22B C23B -64.2(7) . . . . ? C21B C20B C22B C23B 55.1(8) . . . . ? C19B C20B C22B C23B 176.1(5) . . . . ? C20B C22B C23B O6B -21.1(10) . . . . ? C20B C22B C23B O7B 157.0(6) . . . . ?