#------------------------------------------------------------------------------ #$Date: 2014-04-18 13:07:51 +0300 (Fri, 18 Apr 2014) $ #$Revision: 110325 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/33/78/4337864.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_4337864 loop_ _publ_author_name 'Cui, Huiling' 'Goddard, Richard' 'P\"orschke, Klaus-Richard' 'Hamacher, Alexandra' 'Kassack, Matthias U.' _publ_section_title ; Bispidine Analogues of Cisplatin, Carboplatin, and Oxaliplatin. Synthesis, Structures, and Cytotoxicity. ; _journal_issue 7 _journal_name_full 'Inorganic chemistry' _journal_page_first 3371 _journal_paper_doi 10.1021/ic402737f _journal_volume 53 _journal_year 2014 _chemical_compound_source water _chemical_formula_moiety 'C13 H20 N2 O4 Pt, 5(H2 O)' _chemical_formula_sum 'C13 H30 N2 O9 Pt' _chemical_formula_weight 553.48 _chemical_name_systematic ; N,N'-3,7-diazabicyclo[3.3.1]nonane-1,1-cyclobutane-dicarboxylato-platinum(ii) penta-hydrate ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_block_code CUI-CA-179 _audit_creation_date 2012-06-15 _cell_angle_alpha 69.322(2) _cell_angle_beta 88.402(2) _cell_angle_gamma 77.024(2) _cell_formula_units_Z 4 _cell_length_a 9.4208(10) _cell_length_b 12.9561(14) _cell_length_c 16.9582(18) _cell_measurement_reflns_used 9949 _cell_measurement_temperature 100 _cell_measurement_theta_max 36.7084 _cell_measurement_theta_min 2.4813 _cell_volume 1884.1(3) _computing_cell_refinement 'SAINT software (Bruker AXS, 2004)' _computing_data_collection 'APEX2 (Bruker AXS, 2008)' _computing_data_reduction 'SAINT software (Bruker AXS, 2004)' _computing_molecular_graphics 'DIAMOND (Crystal Impact GbR, 2005)' _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (G. M. Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 66.67 _diffrn_measured_fraction_theta_full 0.944 _diffrn_measured_fraction_theta_max 0.944 _diffrn_measurement_device_type 'Bruker-AXS Kappa Mach3 APEX-II' _diffrn_measurement_method 'CCD \f- and \w-scans' _diffrn_radiation_monochromator 'Incoatec Helios mirrors' _diffrn_radiation_source '0.2 x 2mm^2^ focus rotating anode' _diffrn_radiation_type Mo-K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0409 _diffrn_reflns_av_sigmaI/netI 0.0332 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 70915 _diffrn_reflns_theta_full 36.98 _diffrn_reflns_theta_max 36.98 _diffrn_reflns_theta_min 1.29 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.494 _exptl_absorpt_correction_T_max 0.30259 _exptl_absorpt_correction_T_min 0.07934 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2008)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.951 _exptl_crystal_description prism _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _refine_diff_density_max 4.743 _refine_diff_density_min -2.102 _refine_diff_density_rms 0.175 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 539 _refine_ls_number_reflns 18025 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0310 _refine_ls_R_factor_gt 0.0265 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+1.7569P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0662 _refine_ls_wR_factor_ref 0.0681 _reflns_number_gt 16136 _reflns_number_total 18025 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL 7191sadabs in P-1 CELL 0.71073 9.4208 12.9561 16.9582 69.322 88.402 77.024 ZERR 4 0.001 0.0014 0.0018 0.002 0.002 0.002 LATT 1 SFAC C H N O Pt UNIT 52 120 8 36 4 LIST 4 L.S. 10 PLAN 20 SIZE 0.236 0.278 0.638 TEMP -173 BOND $H FMAP 2 ACTA WGHT 0.033000 1.756900 FVAR 0.07101 PT1 5 0.937208 0.697203 0.467792 11.00000 0.01041 0.01165 = 0.01421 -0.00463 0.00231 -0.00512 PT2 5 0.960229 0.701874 0.939118 11.00000 0.01064 0.01188 = 0.01516 -0.00497 0.00244 -0.00524 O1 4 1.041059 0.734958 0.357687 11.00000 0.01704 0.01763 = 0.01777 -0.00844 0.00619 -0.00957 O2 4 1.104983 0.720799 0.525417 11.00000 0.01524 0.01778 = 0.01574 -0.00391 0.00024 -0.00883 O3 4 1.231836 0.795010 0.295191 11.00000 0.01994 0.02377 = 0.02097 -0.01228 0.01144 -0.01221 O4 4 1.245090 0.832653 0.531835 11.00000 0.01530 0.02009 = 0.01856 -0.00735 0.00025 -0.00827 O5 4 1.106138 0.730774 0.848788 11.00000 0.01772 0.01757 = 0.01917 -0.00960 0.00753 -0.01017 O6 4 1.097389 0.726765 1.016825 11.00000 0.01670 0.01724 = 0.01559 -0.00397 0.00103 -0.00911 O7 4 1.281808 0.815444 0.791689 11.00000 0.01917 0.02118 = 0.02024 -0.00994 0.00851 -0.01130 O8 4 1.264389 0.812031 1.034890 11.00000 0.02146 0.02256 = 0.01709 -0.00527 -0.00151 -0.01249 O9 4 0.702617 0.712167 0.242225 11.00000 0.01909 0.02754 = 0.02714 -0.01367 0.00098 -0.00336 H9A 2 0.640786 0.769905 0.233608 11.00000 -1.50000 H9B 2 0.659574 0.662393 0.235945 11.00000 -1.50000 O10 4 0.996941 0.617156 0.732180 11.00000 0.02042 0.01924 = 0.02163 -0.00778 0.00114 -0.00868 H10B 2 1.067166 0.634100 0.730887 11.00000 -1.50000 H10A 2 1.015165 0.552129 0.751907 11.00000 -1.50000 O11 4 0.963757 0.616533 0.191632 11.00000 0.02010 0.02035 = 0.02394 -0.00963 0.00630 -0.00841 H11C 2 1.035877 0.627444 0.192487 11.00000 -1.50000 H11D 2 0.905080 0.652387 0.209459 11.00000 -1.50000 O12 4 0.562055 0.556558 0.224726 11.00000 0.02100 0.02198 = 0.05053 -0.00791 0.00512 -0.00427 H12D 2 0.476331 0.568016 0.225356 11.00000 -1.50000 H12C 2 0.598150 0.496802 0.246634 11.00000 -1.50000 O13 4 0.250464 0.655404 0.200264 11.00000 0.02403 0.01789 = 0.01659 -0.00660 0.00186 -0.00690 H13A 2 0.263724 0.689430 0.153691 11.00000 -1.50000 H13B 2 0.252478 0.693373 0.229649 11.00000 -1.50000 O14 4 0.402364 0.965652 0.058696 11.00000 0.03331 0.02231 = 0.02315 -0.00807 0.00125 -0.01548 H14C 2 0.353715 0.929318 0.048354 11.00000 -1.50000 H14D 2 0.434692 0.936390 0.112297 10.50000 -1.50000 H14E 2 0.456235 0.989641 0.023563 10.50000 -1.50000 O15 4 0.466466 0.894907 0.226388 11.00000 0.01965 0.02365 = 0.02072 -0.00810 0.00458 -0.00977 H15A 2 0.392883 0.869459 0.250171 11.00000 -1.50000 H15B 2 0.444240 0.917776 0.172346 10.50000 -1.50000 H15C 2 0.510889 0.927344 0.248413 10.50000 -1.50000 O16 4 0.381077 0.995574 0.545276 11.00000 0.02564 0.02132 = 0.02918 -0.01160 0.00525 -0.01227 H16E 2 0.414928 0.983722 0.582041 10.50000 -1.50000 H16C 2 0.338142 0.945383 0.540875 11.00000 -1.50000 H16D 2 0.457612 1.000755 0.509101 10.50000 -1.50000 O17 4 0.455542 0.959406 0.707332 11.00000 0.02643 0.02665 = 0.02369 -0.00698 0.00532 -0.01551 H17C 2 0.398939 0.926148 0.739733 11.00000 -1.50000 H17D 2 0.481652 1.002806 0.728927 10.50000 -1.50000 H17E 2 0.429522 0.972393 0.659841 10.50000 -1.50000 O18 4 0.280266 0.669103 0.702742 11.00000 0.02548 0.01723 = 0.01831 -0.00662 0.00093 -0.00446 H18A 2 0.282805 0.709254 0.731880 11.00000 -1.50000 H18B 2 0.271577 0.703539 0.662595 11.00000 -1.50000 N1 3 0.761082 0.672501 0.417797 11.00000 0.01350 0.01394 = 0.01593 -0.00525 0.00068 -0.00504 H1 2 0.767721 0.681604 0.362408 11.00000 0.03012 N2 3 0.841439 0.651732 0.578846 11.00000 0.01351 0.01487 = 0.01404 -0.00507 0.00366 -0.00577 H2 2 0.898963 0.659072 0.612758 11.00000 0.01220 N3 3 0.821975 0.675599 0.863016 11.00000 0.01463 0.01634 = 0.01754 -0.00534 0.00142 -0.00662 H3 2 0.871724 0.678670 0.823724 11.00000 0.02204 N4 3 0.811378 0.671389 1.027675 11.00000 0.01383 0.01496 = 0.01654 -0.00495 0.00441 -0.00567 H4 2 0.843150 0.662103 1.079310 11.00000 0.04001 C1 1 0.744455 0.552645 0.456062 11.00000 0.01694 0.01538 = 0.02316 -0.00791 0.00126 -0.00719 AFIX 23 H1B 2 0.835381 0.501288 0.453485 11.00000 -1.20000 H1A 2 0.669411 0.541800 0.423726 11.00000 -1.20000 AFIX 0 C2 1 0.703416 0.524571 0.548023 11.00000 0.01657 0.01551 = 0.02207 -0.00498 0.00278 -0.00926 AFIX 13 H2A 2 0.689188 0.446983 0.569664 11.00000 -1.20000 AFIX 0 C3 1 0.819998 0.533352 0.605307 11.00000 0.01649 0.01481 = 0.01807 -0.00223 0.00085 -0.00645 AFIX 23 H3B 2 0.790852 0.509963 0.663118 11.00000 -1.20000 H3A 2 0.911623 0.482395 0.603243 11.00000 -1.20000 AFIX 0 C4 1 0.701556 0.733723 0.576233 11.00000 0.01733 0.01751 = 0.02017 -0.00889 0.00468 -0.00456 AFIX 23 H4B 2 0.717368 0.810023 0.556021 11.00000 -1.20000 H4A 2 0.666996 0.717964 0.632762 11.00000 -1.20000 AFIX 0 C5 1 0.586311 0.725924 0.518321 11.00000 0.01272 0.01809 = 0.02412 -0.00845 0.00316 -0.00233 AFIX 13 H5 2 0.495168 0.779190 0.519959 11.00000 -1.20000 AFIX 0 C6 1 0.626682 0.753952 0.426622 11.00000 0.01376 0.01562 = 0.02234 -0.00623 -0.00046 -0.00260 AFIX 23 H6A 2 0.546195 0.751835 0.393216 11.00000 -1.20000 H6B 2 0.642709 0.830182 0.404810 11.00000 -1.20000 AFIX 0 C7 1 0.559375 0.605806 0.551643 11.00000 0.01446 0.02352 = 0.02383 -0.00695 0.00444 -0.00916 AFIX 23 H7B 2 0.529345 0.587130 0.609235 11.00000 -1.20000 H7A 2 0.483204 0.600350 0.516990 11.00000 -1.20000 AFIX 0 C8 1 1.135958 0.796731 0.346482 11.00000 0.01444 0.01263 = 0.01388 -0.00429 0.00317 -0.00566 C9 1 1.124727 0.875700 0.396429 11.00000 0.01220 0.01205 = 0.01497 -0.00425 0.00241 -0.00416 C10 1 1.162336 0.806918 0.490332 11.00000 0.00982 0.01471 = 0.01687 -0.00674 0.00199 -0.00320 C11 1 0.974430 0.964380 0.383025 11.00000 0.01374 0.01527 = 0.01998 -0.00593 0.00087 -0.00164 AFIX 23 H11A 2 0.917709 0.976229 0.332433 11.00000 -1.20000 H11B 2 0.915686 0.949847 0.431948 11.00000 -1.20000 AFIX 0 C12 1 1.059851 1.057164 0.373195 11.00000 0.02506 0.01514 = 0.02869 -0.00885 0.00533 -0.00600 AFIX 23 H12A 2 1.065241 1.075426 0.423634 11.00000 -1.20000 H12B 2 1.027369 1.125277 0.324029 11.00000 -1.20000 AFIX 0 C13 1 1.200242 0.975791 0.360768 11.00000 0.01979 0.01517 = 0.01925 -0.00631 0.00507 -0.00879 AFIX 23 H13C 2 1.223672 0.991911 0.302196 11.00000 -1.20000 H13D 2 1.284477 0.969300 0.395299 11.00000 -1.20000 AFIX 0 C14 1 0.789487 0.560612 0.897929 11.00000 0.01585 0.01671 = 0.02330 -0.00829 0.00141 -0.00784 AFIX 23 H14B 2 0.880386 0.503422 0.912320 11.00000 -1.20000 H14A 2 0.735379 0.548998 0.855151 11.00000 -1.20000 AFIX 0 C15 1 0.701114 0.546754 0.976151 11.00000 0.01442 0.01770 = 0.02556 -0.00629 0.00335 -0.00851 AFIX 13 H15 2 0.678631 0.471771 0.994756 11.00000 -1.20000 AFIX 0 C16 1 0.781417 0.556210 1.049702 11.00000 0.01574 0.01597 = 0.02291 -0.00505 0.00463 -0.00693 AFIX 23 H16A 2 0.722736 0.541089 1.098637 11.00000 -1.20000 H16B 2 0.872877 0.499648 1.064258 11.00000 -1.20000 AFIX 0 C17 1 0.674562 0.761610 0.998962 11.00000 0.01594 0.01683 = 0.02948 -0.00907 0.00591 -0.00312 AFIX 23 H17A 2 0.697727 0.835425 0.981987 11.00000 -1.20000 H17B 2 0.610337 0.754924 1.045335 11.00000 -1.20000 AFIX 0 C18 1 0.596448 0.752057 0.924611 11.00000 0.01178 0.02144 = 0.03113 -0.00703 0.00029 -0.00199 AFIX 13 H18 2 0.505495 0.810770 0.909451 11.00000 -1.20000 AFIX 0 C19 1 0.683855 0.766349 0.845554 11.00000 0.01630 0.01941 = 0.02518 -0.00243 -0.00391 -0.00418 AFIX 23 H19A 2 0.624931 0.762985 0.800908 11.00000 -1.20000 H19B 2 0.707579 0.840090 0.826390 11.00000 -1.20000 AFIX 0 C20 1 0.557299 0.636433 0.953299 11.00000 0.01291 0.02582 = 0.03182 -0.00964 0.00297 -0.00773 AFIX 23 H20A 2 0.498026 0.626944 1.001942 11.00000 -1.20000 H20B 2 0.502883 0.629802 0.908282 11.00000 -1.20000 AFIX 0 C21 1 1.182773 0.804431 0.841583 11.00000 0.01376 0.01405 = 0.01397 -0.00498 0.00177 -0.00510 C22 1 1.147734 0.879461 0.894928 11.00000 0.01361 0.01299 = 0.01505 -0.00514 0.00279 -0.00545 C23 1 1.173221 0.802548 0.988297 11.00000 0.01339 0.01428 = 0.01475 -0.00588 0.00117 -0.00536 C24 1 0.992432 0.962433 0.876719 11.00000 0.01533 0.01530 = 0.02038 -0.00558 0.00075 -0.00225 AFIX 23 H24A 2 0.946981 0.976838 0.822078 11.00000 -1.20000 H24B 2 0.926145 0.941481 0.921338 11.00000 -1.20000 AFIX 0 C25 1 1.065093 1.057084 0.879035 11.00000 0.02564 0.01464 = 0.03285 -0.00958 0.00551 -0.00559 AFIX 23 H25A 2 1.034386 1.127723 0.831698 11.00000 -1.20000 H25B 2 1.057202 1.069937 0.932140 11.00000 -1.20000 AFIX 0 C26 1 1.214772 0.985004 0.869835 11.00000 0.01906 0.01444 = 0.01924 -0.00633 0.00270 -0.00772 AFIX 23 H26B 2 1.290548 0.978998 0.909850 11.00000 -1.20000 H26A 2 1.247290 1.007457 0.812727 11.00000 -1.20000 HKLF 4 REM 7191sadabs in P-1 REM R1 = 0.0265 for 16136 Fo > 4sig(Fo) and 0.0310 for all 18025 data REM 539 parameters refined using 0 restraints END WGHT 0.0330 1.7542 REM Highest difference peak 4.741, deepest hole -2.103, 1-sigma level 0.175 Q1 1 0.9372 0.6944 0.4301 11.00000 0.05 4.74 Q2 1 0.9428 0.6974 0.5067 11.00000 0.05 4.51 Q3 1 0.9582 0.7031 0.9766 11.00000 0.05 4.51 Q4 1 0.9553 0.6997 0.9010 11.00000 0.05 4.45 Q5 1 1.0280 0.6704 0.9515 11.00000 0.05 3.22 Q6 1 0.8862 0.7254 0.9296 11.00000 0.05 3.21 Q7 1 1.0037 0.6604 0.4819 11.00000 0.05 3.21 Q8 1 0.8664 0.7228 0.4594 11.00000 0.05 3.17 Q9 1 0.9655 0.6459 0.9524 11.00000 0.05 2.18 Q10 1 0.9492 0.6423 0.4809 11.00000 0.05 1.99 Q11 1 0.9302 0.7552 0.4535 11.00000 0.05 1.91 Q12 1 0.9414 0.6777 0.3885 11.00000 0.05 1.10 Q13 1 0.9178 0.7927 0.3882 11.00000 0.05 0.93 Q14 1 0.9407 0.8005 0.8618 11.00000 0.05 0.92 Q15 1 0.9560 0.7121 1.0215 11.00000 0.05 0.89 Q16 1 0.9521 0.6031 0.5485 11.00000 0.05 0.80 Q17 1 0.9025 0.7180 0.5382 11.00000 0.05 0.79 Q18 1 0.8556 0.6481 0.5362 11.00000 0.05 0.78 Q19 1 0.9553 0.7098 0.8506 11.00000 0.05 0.78 Q20 1 0.8686 0.7161 0.5304 11.00000 0.05 0.76 ; _[local]_cod_data_source_file ic402737f_si_002.cif _[local]_cod_data_source_block 2b _[local]_cod_cif_authors_sg_H-M 'p -1' _[local]_cod_cif_authors_sg_Hall '-p 1' _cod_depositor_comments 'Adding full bibliography for 4337861--4337865.cif.' _cod_database_code 4337864 loop_ _symmetry_equiv_pos_as_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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Pt1 Pt 0.937208(7) 0.697203(6) 0.467792(5) 0.01168(2) Uani 1 1 d . Pt2 Pt 0.960229(7) 0.701874(6) 0.939118(5) 0.01211(2) Uani 1 1 d . O1 O 1.04106(17) 0.73495(14) 0.35769(11) 0.0161(3) Uani 1 1 d . O2 O 1.10498(17) 0.72080(14) 0.52542(11) 0.0160(3) Uani 1 1 d . O3 O 1.23183(18) 0.79501(15) 0.29519(11) 0.0194(3) Uani 1 1 d . O4 O 1.24509(17) 0.83266(14) 0.53184(11) 0.0171(3) Uani 1 1 d . O5 O 1.10613(17) 0.73078(14) 0.84879(11) 0.0164(3) Uani 1 1 d . O6 O 1.09739(17) 0.72676(14) 1.01682(11) 0.0161(3) Uani 1 1 d . O7 O 1.28181(18) 0.81544(15) 0.79169(11) 0.0185(3) Uani 1 1 d . O8 O 1.26439(19) 0.81203(15) 1.03489(11) 0.0196(3) Uani 1 1 d . O9 O 0.7026(2) 0.71217(18) 0.24222(13) 0.0238(3) Uani 1 1 d . H9A H 0.640(4) 0.770(3) 0.234(3) 0.036 Uiso 1 1 d . H9B H 0.660(4) 0.662(3) 0.236(3) 0.036 Uiso 1 1 d . O10 O 0.9969(2) 0.61716(16) 0.73218(12) 0.0196(3) Uani 1 1 d . H10B H 1.067(4) 0.634(3) 0.731(3) 0.029 Uiso 1 1 d . H10A H 1.015(4) 0.552(3) 0.752(3) 0.029 Uiso 1 1 d . O11 O 0.9638(2) 0.61653(16) 0.19163(12) 0.0204(3) Uani 1 1 d . H11C H 1.036(4) 0.628(3) 0.192(3) 0.031 Uiso 1 1 d . H11D H 0.905(4) 0.653(3) 0.209(3) 0.031 Uiso 1 1 d . O12 O 0.5620(2) 0.55656(19) 0.22472(18) 0.0327(5) Uani 1 1 d . H12D H 0.476(5) 0.568(4) 0.225(3) 0.049 Uiso 1 1 d . H12C H 0.598(5) 0.497(4) 0.247(3) 0.049 Uiso 1 1 d . O13 O 0.2505(2) 0.65541(15) 0.20026(12) 0.0190(3) Uani 1 1 d . H13A H 0.264(4) 0.689(3) 0.154(3) 0.029 Uiso 1 1 d . H13B H 0.253(4) 0.693(3) 0.230(3) 0.029 Uiso 1 1 d . O14 O 0.4024(2) 0.96565(17) 0.05869(14) 0.0247(4) Uani 1 1 d . H14C H 0.353(5) 0.929(4) 0.048(3) 0.037 Uiso 1 1 d . H14D H 0.434(9) 0.936(7) 0.112(7) 0.037 Uiso 0.50 1 d P H14E H 0.456(9) 0.990(8) 0.024(6) 0.037 Uiso 0.50 1 d P O15 O 0.4665(2) 0.89490(16) 0.22639(12) 0.0205(3) Uani 1 1 d . H15A H 0.393(4) 0.870(3) 0.250(3) 0.031 Uiso 1 1 d . H15B H 0.444(9) 0.918(7) 0.173(6) 0.031 Uiso 0.50 1 d P H15C H 0.512(8) 0.927(7) 0.249(5) 0.031 Uiso 0.50 1 d P O16 O 0.3811(2) 0.99556(17) 0.54528(14) 0.0236(3) Uani 1 1 d . H16E H 0.414(10) 0.984(7) 0.582(6) 0.035 Uiso 0.50 1 d P H16C H 0.338(5) 0.945(4) 0.541(3) 0.035 Uiso 1 1 d . H16D H 0.458(8) 1.001(8) 0.509(6) 0.035 Uiso 0.50 1 d P O17 O 0.4556(2) 0.95940(18) 0.70734(14) 0.0246(4) Uani 1 1 d . H17C H 0.399(5) 0.926(4) 0.740(3) 0.037 Uiso 1 1 d . H17D H 0.482(9) 1.003(7) 0.729(5) 0.037 Uiso 0.50 1 d P H17E H 0.430(9) 0.972(7) 0.660(6) 0.037 Uiso 0.50 1 d P O18 O 0.2803(2) 0.66910(16) 0.70275(12) 0.0203(3) Uani 1 1 d . H18A H 0.283(4) 0.709(3) 0.732(3) 0.031 Uiso 1 1 d . H18B H 0.271(5) 0.703(4) 0.663(3) 0.031 Uiso 1 1 d . N1 N 0.76108(19) 0.67250(16) 0.41780(12) 0.0142(3) Uani 1 1 d . H1 H 0.767(4) 0.681(3) 0.362(3) 0.030(10) Uiso 1 1 d . N2 N 0.84144(19) 0.65174(16) 0.57884(12) 0.0138(3) Uani 1 1 d . H2 H 0.899(3) 0.659(3) 0.613(2) 0.012(7) Uiso 1 1 d . N3 N 0.8220(2) 0.67560(17) 0.86301(13) 0.0159(3) Uani 1 1 d . H3 H 0.872(4) 0.679(3) 0.824(2) 0.022(8) Uiso 1 1 d . N4 N 0.81138(19) 0.67139(16) 1.02768(12) 0.0150(3) Uani 1 1 d . H4 H 0.843(5) 0.662(4) 1.079(3) 0.040(11) Uiso 1 1 d . C1 C 0.7445(2) 0.55265(19) 0.45606(16) 0.0176(4) Uani 1 1 d . H1B H 0.8373 0.5002 0.4534 0.021 Uiso 1 1 calc R H1A H 0.6679 0.5416 0.4231 0.021 Uiso 1 1 calc R C2 C 0.7034(2) 0.52456(19) 0.54803(15) 0.0176(4) Uani 1 1 d . H2A H 0.6889 0.4454 0.5701 0.021 Uiso 1 1 calc R C3 C 0.8200(2) 0.53335(18) 0.60531(15) 0.0170(3) Uani 1 1 d . H3B H 0.7903 0.5095 0.6643 0.020 Uiso 1 1 calc R H3A H 0.9135 0.4813 0.6032 0.020 Uiso 1 1 calc R C4 C 0.7016(2) 0.73372(19) 0.57624(15) 0.0177(4) Uani 1 1 d . H4B H 0.7177 0.8116 0.5556 0.021 Uiso 1 1 calc R H4A H 0.6663 0.7176 0.6339 0.021 Uiso 1 1 calc R C5 C 0.5863(2) 0.72593(19) 0.51832(16) 0.0183(4) Uani 1 1 d . H5 H 0.4933 0.7803 0.5200 0.022 Uiso 1 1 calc R C6 C 0.6267(2) 0.75396(19) 0.42662(15) 0.0175(4) Uani 1 1 d . H6A H 0.5445 0.7518 0.3925 0.021 Uiso 1 1 calc R H6B H 0.6430 0.8318 0.4044 0.021 Uiso 1 1 calc R C7 C 0.5594(2) 0.6058(2) 0.55165(16) 0.0203(4) Uani 1 1 d . H7B H 0.5287 0.5867 0.6104 0.024 Uiso 1 1 calc R H7A H 0.4816 0.6002 0.5163 0.024 Uiso 1 1 calc R C8 C 1.1360(2) 0.79673(17) 0.34648(13) 0.0134(3) Uani 1 1 d . C9 C 1.1247(2) 0.87570(17) 0.39643(13) 0.0130(3) Uani 1 1 d . C10 C 1.1623(2) 0.80692(18) 0.49033(14) 0.0134(3) Uani 1 1 d . C11 C 0.9744(2) 0.96438(18) 0.38303(15) 0.0167(3) Uani 1 1 d . H11A H 0.9165 0.9765 0.3314 0.020 Uiso 1 1 calc R H11B H 0.9145 0.9496 0.4330 0.020 Uiso 1 1 calc R C12 C 1.0599(3) 1.0572(2) 0.37319(18) 0.0225(4) Uani 1 1 d . H12A H 1.0654 1.0758 0.4247 0.027 Uiso 1 1 calc R H12B H 1.0267 1.1267 0.3230 0.027 Uiso 1 1 calc R C13 C 1.2002(2) 0.97578(19) 0.36077(15) 0.0173(4) Uani 1 1 d . H13C H 1.2242 0.9922 0.3010 0.021 Uiso 1 1 calc R H13D H 1.2862 0.9692 0.3960 0.021 Uiso 1 1 calc R C14 C 0.7895(2) 0.56061(19) 0.89793(15) 0.0176(4) Uani 1 1 d . H14B H 0.8823 0.5022 0.9126 0.021 Uiso 1 1 calc R H14A H 0.7343 0.5488 0.8543 0.021 Uiso 1 1 calc R C15 C 0.7011(2) 0.5468(2) 0.97615(16) 0.0189(4) Uani 1 1 d . H15 H 0.6782 0.4702 0.9951 0.023 Uiso 1 1 calc R C16 C 0.7814(2) 0.55621(19) 1.04970(15) 0.0182(4) Uani 1 1 d . H16A H 0.7215 0.5408 1.0996 0.022 Uiso 1 1 calc R H16B H 0.8748 0.4985 1.0646 0.022 Uiso 1 1 calc R C17 C 0.6746(2) 0.7616(2) 0.99896(17) 0.0207(4) Uani 1 1 d . H17A H 0.6982 0.8370 0.9816 0.025 Uiso 1 1 calc R H17B H 0.6090 0.7548 1.0463 0.025 Uiso 1 1 calc R C18 C 0.5965(2) 0.7521(2) 0.92461(18) 0.0224(4) Uani 1 1 d . H18 H 0.5036 0.8120 0.9091 0.027 Uiso 1 1 calc R C19 C 0.6838(2) 0.7664(2) 0.84554(17) 0.0217(4) Uani 1 1 d . H19A H 0.6237 0.7629 0.8000 0.026 Uiso 1 1 calc R H19B H 0.7081 0.8416 0.8260 0.026 Uiso 1 1 calc R C20 C 0.5573(2) 0.6364(2) 0.95329(18) 0.0232(4) Uani 1 1 d . H20A H 0.4968 0.6268 1.0029 0.028 Uiso 1 1 calc R H20B H 0.5018 0.6297 0.9073 0.028 Uiso 1 1 calc R C21 C 1.1828(2) 0.80444(18) 0.84159(13) 0.0136(3) Uani 1 1 d . C22 C 1.1477(2) 0.87946(17) 0.89492(13) 0.0135(3) Uani 1 1 d . C23 C 1.1732(2) 0.80254(18) 0.98830(13) 0.0136(3) Uani 1 1 d . C24 C 0.9924(2) 0.96244(19) 0.87671(15) 0.0174(4) Uani 1 1 d . H24A H 0.9461 0.9771 0.8209 0.021 Uiso 1 1 calc R H24B H 0.9248 0.9411 0.9222 0.021 Uiso 1 1 calc R C25 C 1.0651(3) 1.0571(2) 0.87903(19) 0.0240(5) Uani 1 1 d . H25A H 1.0338 1.1292 0.8307 0.029 Uiso 1 1 calc R H25B H 1.0570 1.0702 0.9332 0.029 Uiso 1 1 calc R C26 C 1.2148(2) 0.98501(18) 0.86984(15) 0.0169(4) Uani 1 1 d . H26B H 1.2921 0.9789 0.9107 0.020 Uiso 1 1 calc R H26A H 1.2480 1.0079 0.8116 0.020 Uiso 1 1 calc R 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 Pt1 0.01041(3) 0.01165(3) 0.01421(3) -0.00463(3) 0.00231(2) -0.00512(2) Pt2 0.01064(3) 0.01188(3) 0.01516(4) -0.00497(3) 0.00244(2) -0.00524(2) O1 0.0170(6) 0.0176(7) 0.0178(7) -0.0084(6) 0.0062(5) -0.0096(5) O2 0.0152(6) 0.0178(7) 0.0157(7) -0.0039(6) 0.0003(5) -0.0088(5) O3 0.0199(7) 0.0238(8) 0.0210(8) -0.0123(7) 0.0115(6) -0.0122(6) O4 0.0153(6) 0.0201(7) 0.0186(7) -0.0074(6) 0.0003(5) -0.0083(5) O5 0.0177(6) 0.0176(7) 0.0192(7) -0.0096(6) 0.0075(5) -0.0102(5) O6 0.0167(6) 0.0172(7) 0.0156(7) -0.0040(6) 0.0010(5) -0.0091(5) O7 0.0192(7) 0.0212(7) 0.0202(7) -0.0100(6) 0.0085(6) -0.0113(6) O8 0.0215(7) 0.0226(8) 0.0171(7) -0.0053(6) -0.0015(6) -0.0125(6) O9 0.0191(7) 0.0275(9) 0.0271(9) -0.0137(8) 0.0010(6) -0.0034(7) O10 0.0204(7) 0.0192(8) 0.0216(8) -0.0078(7) 0.0011(6) -0.0087(6) O11 0.0201(7) 0.0203(8) 0.0239(8) -0.0096(7) 0.0063(6) -0.0084(6) O12 0.0210(8) 0.0220(9) 0.0505(14) -0.0079(9) 0.0051(9) -0.0043(7) O13 0.0240(8) 0.0179(7) 0.0166(7) -0.0066(6) 0.0019(6) -0.0069(6) O14 0.0333(10) 0.0223(9) 0.0231(9) -0.0081(7) 0.0012(7) -0.0155(7) O15 0.0196(7) 0.0236(8) 0.0207(8) -0.0081(7) 0.0046(6) -0.0098(6) O16 0.0256(8) 0.0213(8) 0.0292(9) -0.0116(8) 0.0053(7) -0.0123(7) O17 0.0265(8) 0.0267(9) 0.0237(9) -0.0070(8) 0.0053(7) -0.0155(7) O18 0.0255(8) 0.0173(8) 0.0183(7) -0.0066(6) 0.0009(6) -0.0045(6) N1 0.0135(7) 0.0139(7) 0.0159(7) -0.0052(6) 0.0007(6) -0.0050(6) N2 0.0135(7) 0.0149(7) 0.0140(7) -0.0051(6) 0.0037(5) -0.0058(6) N3 0.0146(7) 0.0163(8) 0.0175(8) -0.0053(7) 0.0014(6) -0.0066(6) N4 0.0138(7) 0.0150(8) 0.0165(8) -0.0050(6) 0.0044(6) -0.0057(6) C1 0.0170(8) 0.0154(9) 0.0231(10) -0.0079(8) 0.0013(7) -0.0072(7) C2 0.0165(8) 0.0155(9) 0.0221(10) -0.0050(8) 0.0028(7) -0.0093(7) C3 0.0165(8) 0.0148(9) 0.0181(9) -0.0022(7) 0.0008(7) -0.0065(7) C4 0.0173(8) 0.0175(9) 0.0202(9) -0.0089(8) 0.0046(7) -0.0045(7) C5 0.0127(8) 0.0181(9) 0.0241(10) -0.0085(8) 0.0032(7) -0.0024(7) C6 0.0137(8) 0.0157(9) 0.0223(10) -0.0062(8) -0.0004(7) -0.0026(7) C7 0.0145(8) 0.0235(10) 0.0239(10) -0.0069(9) 0.0044(7) -0.0091(7) C8 0.0144(7) 0.0126(8) 0.0139(8) -0.0043(7) 0.0032(6) -0.0057(6) C9 0.0122(7) 0.0121(8) 0.0150(8) -0.0043(7) 0.0024(6) -0.0041(6) C10 0.0098(7) 0.0147(8) 0.0169(8) -0.0067(7) 0.0020(6) -0.0032(6) C11 0.0138(8) 0.0152(9) 0.0200(9) -0.0059(7) 0.0008(7) -0.0016(6) C12 0.0250(10) 0.0152(9) 0.0288(12) -0.0089(9) 0.0054(9) -0.0060(8) C13 0.0198(9) 0.0151(9) 0.0193(9) -0.0063(8) 0.0051(7) -0.0088(7) C14 0.0159(8) 0.0167(9) 0.0233(10) -0.0083(8) 0.0014(7) -0.0079(7) C15 0.0144(8) 0.0178(9) 0.0256(10) -0.0063(8) 0.0033(7) -0.0085(7) C16 0.0158(8) 0.0160(9) 0.0229(10) -0.0051(8) 0.0046(7) -0.0070(7) C17 0.0159(8) 0.0169(9) 0.0295(11) -0.0091(9) 0.0058(8) -0.0031(7) C18 0.0118(8) 0.0215(10) 0.0311(12) -0.0071(9) 0.0003(8) -0.0021(7) C19 0.0163(9) 0.0194(10) 0.0252(11) -0.0024(9) -0.0039(8) -0.0042(7) C20 0.0129(8) 0.0258(11) 0.0318(12) -0.0096(10) 0.0030(8) -0.0077(8) C21 0.0138(7) 0.0141(8) 0.0140(8) -0.0050(7) 0.0018(6) -0.0051(6) C22 0.0136(7) 0.0130(8) 0.0150(8) -0.0051(7) 0.0028(6) -0.0055(6) C23 0.0134(7) 0.0143(8) 0.0148(8) -0.0059(7) 0.0012(6) -0.0054(6) C24 0.0153(8) 0.0153(9) 0.0204(9) -0.0056(8) 0.0007(7) -0.0022(7) C25 0.0256(11) 0.0147(9) 0.0329(13) -0.0096(9) 0.0055(9) -0.0056(8) C26 0.0191(8) 0.0144(8) 0.0193(9) -0.0063(7) 0.0027(7) -0.0077(7) 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 2.00 -1.00 0.00 0.1170 -2.00 1.00 0.00 0.1020 -2.00 3.00 1.00 0.1620 2.00 -2.00 3.00 0.1590 0.00 0.00 -1.00 0.1180 0.00 0.00 1.00 0.0990 -3.00 -3.00 4.00 0.1690 3.00 3.00 -4.00 0.2120 -1.00 -2.00 -3.00 0.1830 0.00 3.00 -1.00 0.1790 0.00 1.00 2.00 0.1710 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O2 Pt1 N2 89.69(7) y O2 Pt1 N1 175.81(7) y N2 Pt1 N1 86.19(8) y O2 Pt1 O1 89.67(7) y N2 Pt1 O1 177.02(7) y N1 Pt1 O1 94.48(7) y N3 Pt2 O5 91.90(7) y N3 Pt2 N4 86.62(8) y O5 Pt2 N4 178.49(7) y N3 Pt2 O6 179.16(7) y O5 Pt2 O6 88.86(7) y N4 Pt2 O6 92.62(7) y C8 O1 Pt1 119.06(13) y C10 O2 Pt1 121.33(14) y C21 O5 Pt2 120.47(13) y C23 O6 Pt2 121.09(14) y H9A O9 H9B 107(4) y H10B O10 H10A 106(4) y H11C O11 H11D 114(4) y H12D O12 H12C 113(5) y H13A O13 H13B 110(4) y H14C O14 H14D 111(6) y H14C O14 H14E 116(7) y H14D O14 H14E 119(9) y H15A O15 H15B 104(6) y H15A O15 H15C 120(6) y H15B O15 H15C 125(8) y H16E O16 H16C 116(8) y H16E O16 H16D 103(10) y H16C O16 H16D 109(6) y H17C O17 H17D 108(6) y H17C O17 H17E 109(7) y H17D O17 H17E 129(8) y H18A O18 H18B 107(4) y C6 N1 C1 110.96(17) y C6 N1 Pt1 109.80(13) y C1 N1 Pt1 112.54(13) y C6 N1 H1 108(2) y C1 N1 H1 102(2) y Pt1 N1 H1 113(2) y C4 N2 C3 111.11(16) y C4 N2 Pt1 111.26(14) y C3 N2 Pt1 112.03(13) y C4 N2 H2 106(2) y C3 N2 H2 112(2) y Pt1 N2 H2 104(2) y C14 N3 C19 110.67(17) y C14 N3 Pt2 113.37(14) y C19 N3 Pt2 109.05(14) y C14 N3 H3 109(2) y C19 N3 H3 115(2) y Pt2 N3 H3 99(2) y C17 N4 C16 111.14(17) y C17 N4 Pt2 109.64(15) y C16 N4 Pt2 112.79(13) y C17 N4 H4 112(3) y C16 N4 H4 97(3) y Pt2 N4 H4 115(3) y N1 C1 C2 111.27(17) y N1 C1 H1B 109.4 y C2 C1 H1B 109.4 y N1 C1 H1A 109.4 y C2 C1 H1A 109.4 y H1B C1 H1A 108.0 y C1 C2 C7 109.12(19) y C1 C2 C3 113.17(17) y C7 C2 C3 108.77(18) y C1 C2 H2A 108.6 y C7 C2 H2A 108.6 y C3 C2 H2A 108.6 y N2 C3 C2 111.52(18) y N2 C3 H3B 109.3 y C2 C3 H3B 109.3 y N2 C3 H3A 109.3 y C2 C3 H3A 109.3 y H3B C3 H3A 108.0 y N2 C4 C5 110.87(17) y N2 C4 H4B 109.5 y C5 C4 H4B 109.5 y N2 C4 H4A 109.5 y C5 C4 H4A 109.5 y H4B C4 H4A 108.1 y C6 C5 C4 113.98(18) y C6 C5 C7 108.70(18) y C4 C5 C7 109.24(19) y C6 C5 H5 108.3 y C4 C5 H5 108.3 y C7 C5 H5 108.3 y N1 C6 C5 111.81(18) y N1 C6 H6A 109.3 y C5 C6 H6A 109.3 y N1 C6 H6B 109.3 y C5 C6 H6B 109.3 y H6A C6 H6B 107.9 y C2 C7 C5 107.06(17) y C2 C7 H7B 110.3 y C5 C7 H7B 110.3 y C2 C7 H7A 110.3 y C5 C7 H7A 110.3 y H7B C7 H7A 108.6 y O3 C8 O1 121.63(19) y O3 C8 C9 119.93(18) y O1 C8 C9 118.41(17) y C8 C9 C10 110.39(17) y C8 C9 C13 116.66(17) y C10 C9 C13 113.95(17) y C8 C9 C11 114.80(16) y C10 C9 C11 110.91(17) y C13 C9 C11 88.56(16) y O4 C10 O2 120.6(2) y O4 C10 C9 121.13(19) y O2 C10 C9 118.23(17) y C12 C11 C9 88.65(16) y C12 C11 H11A 113.9 y C9 C11 H11A 113.9 y C12 C11 H11B 113.9 y C9 C11 H11B 113.9 y H11A C11 H11B 111.1 y C11 C12 C13 89.06(16) y C11 C12 H12A 113.8 y C13 C12 H12A 113.8 y C11 C12 H12B 113.8 y C13 C12 H12B 113.8 y H12A C12 H12B 111.0 y C9 C13 C12 89.52(16) y C9 C13 H13C 113.7 y C12 C13 H13C 113.7 y C9 C13 H13D 113.7 y C12 C13 H13D 113.7 y H13C C13 H13D 111.0 y N3 C14 C15 111.58(18) y N3 C14 H14B 109.3 y C15 C14 H14B 109.3 y N3 C14 H14A 109.3 y C15 C14 H14A 109.3 y H14B C14 H14A 108.0 y C14 C15 C20 109.3(2) y C14 C15 C16 113.40(17) y C20 C15 C16 109.10(19) y C14 C15 H15 108.3 y C20 C15 H15 108.3 y C16 C15 H15 108.3 y N4 C16 C15 111.38(19) y N4 C16 H16A 109.4 y C15 C16 H16A 109.4 y N4 C16 H16B 109.4 y C15 C16 H16B 109.4 y H16A C16 H16B 108.0 y N4 C17 C18 110.94(18) y N4 C17 H17A 109.5 y C18 C17 H17A 109.5 y N4 C17 H17B 109.5 y C18 C17 H17B 109.5 y H17A C17 H17B 108.0 y C20 C18 C19 108.9(2) y C20 C18 C17 108.7(2) y C19 C18 C17 114.78(19) y C20 C18 H18 108.1 y C19 C18 H18 108.1 y C17 C18 H18 108.1 y N3 C19 C18 111.1(2) y N3 C19 H19A 109.4 y C18 C19 H19A 109.4 y N3 C19 H19B 109.4 y C18 C19 H19B 109.4 y H19A C19 H19B 108.0 y C15 C20 C18 106.88(17) y C15 C20 H20A 110.3 y C18 C20 H20A 110.3 y C15 C20 H20B 110.3 y C18 C20 H20B 110.3 y H20A C20 H20B 108.6 y O7 C21 O5 120.98(19) y O7 C21 C22 120.30(18) y O5 C21 C22 118.72(17) y C21 C22 C23 108.07(16) y C21 C22 C26 117.17(17) y C23 C22 C26 115.14(17) y C21 C22 C24 115.99(17) y C23 C22 C24 111.44(17) y C26 C22 C24 88.08(16) y O8 C23 O6 120.8(2) y O8 C23 C22 121.17(18) y O6 C23 C22 118.04(17) y C25 C24 C22 88.61(16) y C25 C24 H24A 113.9 y C22 C24 H24A 113.9 y C25 C24 H24B 113.9 y C22 C24 H24B 113.9 y H24A C24 H24B 111.1 y C26 C25 C24 89.44(16) y C26 C25 H25A 113.7 y C24 C25 H25A 113.7 y C26 C25 H25B 113.7 y C24 C25 H25B 113.7 y H25A C25 H25B 111.0 y C25 C26 C22 89.38(16) y C25 C26 H26B 113.7 y C22 C26 H26B 113.7 y C25 C26 H26A 113.7 y C22 C26 H26A 113.7 y H26B C26 H26A 111.0 y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Pt1 O2 2.0152(15) y Pt1 N2 2.0169(18) y Pt1 N1 2.0206(17) y Pt1 O1 2.0374(16) y Pt2 N3 2.0202(19) y Pt2 O5 2.0210(16) y Pt2 N4 2.0225(18) y Pt2 O6 2.0230(16) y O1 C8 1.296(2) y O2 C10 1.294(3) y O3 C8 1.239(3) y O4 C10 1.236(2) y O5 C21 1.292(2) y O6 C23 1.292(3) y O7 C21 1.240(3) y O8 C23 1.237(2) y O9 H9A 0.81(4) y O9 H9B 0.87(4) y O10 H10B 0.74(4) y O10 H10A 0.77(4) y O11 H11C 0.73(4) y O11 H11D 0.77(4) y O12 H12D 0.79(5) y O12 H12C 0.73(5) y O13 H13A 0.78(4) y O13 H13B 0.81(4) y O14 H14C 0.79(4) y O14 H14D 0.88(10) y O14 H14E 0.79(8) y O15 H15A 0.86(4) y O15 H15B 0.87(10) y O15 H15C 0.83(8) y O16 H16E 0.66(10) y O16 H16C 0.87(4) y O16 H16D 0.94(8) y O17 H17C 0.83(5) y O17 H17D 0.85(9) y O17 H17E 0.80(10) y O18 H18A 0.84(4) y O18 H18B 0.66(4) y N1 C6 1.497(3) y N1 C1 1.500(3) y N1 H1 0.91(4) y N2 C4 1.486(3) y N2 C3 1.498(3) y N2 H2 0.84(3) y N3 C14 1.495(3) y N3 C19 1.501(3) y N3 H3 0.80(4) y N4 C17 1.490(3) y N4 C16 1.495(3) y N4 H4 0.89(4) y C1 C2 1.531(3) y C1 H1B 0.9900 y C1 H1A 0.9900 y C2 C7 1.534(3) y C2 C3 1.535(3) y C2 H2A 1.0000 y C3 H3B 0.9900 y C3 H3A 0.9900 y C4 C5 1.527(3) y C4 H4B 0.9900 y C4 H4A 0.9900 y C5 C6 1.525(3) y C5 C7 1.534(3) y C5 H5 1.0000 y C6 H6A 0.9900 y C6 H6B 0.9900 y C7 H7B 0.9900 y C7 H7A 0.9900 y C8 C9 1.528(3) y C9 C10 1.531(3) y C9 C13 1.546(3) y C9 C11 1.575(3) y C11 C12 1.551(3) y C11 H11A 0.9900 y C11 H11B 0.9900 y C12 C13 1.556(3) y C12 H12A 0.9900 y C12 H12B 0.9900 y C13 H13C 0.9900 y C13 H13D 0.9900 y C14 C15 1.524(3) y C14 H14B 0.9900 y C14 H14A 0.9900 y C15 C20 1.530(3) y C15 C16 1.531(3) y C15 H15 1.0000 y C16 H16A 0.9900 y C16 H16B 0.9900 y C17 C18 1.533(4) y C17 H17A 0.9900 y C17 H17B 0.9900 y C18 C20 1.530(3) y C18 C19 1.530(4) y C18 H18 1.0000 y C19 H19A 0.9900 y C19 H19B 0.9900 y C20 H20A 0.9900 y C20 H20B 0.9900 y C21 C22 1.527(3) y C22 C23 1.535(3) y C22 C26 1.553(3) y C22 C24 1.573(3) y C24 C25 1.545(3) y C24 H24A 0.9900 y C24 H24B 0.9900 y C25 C26 1.544(3) y C25 H25A 0.9900 y C25 H25B 0.9900 y C26 H26B 0.9900 y C26 H26A 0.9900 y