#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:38:37 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270121 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708617.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_7708617 loop_ _publ_author_name 'Liu, Jian-Jun' 'Fu, Jia-Jia' 'Liu, Teng' 'He, Chixian' 'Cheng, Feixiang' _publ_section_title ; Photochromism and photoswitchable luminescence in a Zn7 cluster-based metal-organic framework with organic guest ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03213E _journal_year 2021 _chemical_formula_sum 'C72 H50 N2 O30 Zn7' _chemical_formula_weight 1880.73 _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 mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-09-17 deposited with the CCDC. 2021-10-27 downloaded from the CCDC. ; _cell_angle_alpha 92.6710(10) _cell_angle_beta 107.6110(10) _cell_angle_gamma 93.6710(10) _cell_formula_units_Z 1 _cell_length_a 12.1185(10) _cell_length_b 13.4888(11) _cell_length_c 13.8929(12) _cell_measurement_reflns_used 13159 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.63 _cell_measurement_theta_min 3.52 _cell_volume 2154.9(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SMART' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.941 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0163 _diffrn_reflns_av_unetI/netI 0.0365 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 13153 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.633 _diffrn_reflns_theta_min 2.500 _exptl_absorpt_coefficient_mu 1.990 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9562 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2004)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.449 _exptl_crystal_description block _exptl_crystal_F_000 946 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.762 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 508 _refine_ls_number_reflns 9445 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.015 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0304 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.9151P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.0793 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7955 _reflns_number_total 9445 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03213e2.cif _cod_data_source_block compound1 _cod_database_code 7708617 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; ljj3_0m_sq.res created by SHELXL-2014/7 REM Old TITL 210702LJJ3_0m in P-1 #2 REM SHELXT solution in P-1 REM R1 0.073, Rweak 0.005, Alpha 0.064, Orientation as input REM Formula found by SHELXT: C86 O32 N4 Zn7 REM REM REM REM 210702ljj3_0m_a.res in P-1 REM R1 = 0.0624 for 7959 Fo > 4sig(Fo) and 0.0738 for all 9449 data REM 258 parameters refined using 0 restraints REM Highest difference peak 3.035, deepest hole -2.027, 1-sigma level 0.196 TITL 210702ljj3_0m_a.res in P-1 CELL 0.71073 12.1185 13.4888 13.8929 92.671 107.611 93.671 ZERR 1.0000 0.0010 0.0011 0.0012 0.001 0.001 0.001 LATT 1 SFAC C H O N ZN UNIT 72 50 30 2 7 MERG 2 FMAP 2 GRID ACTA OMIT 0 1 0 OMIT 3 -1 3 OMIT 0 2 1 OMIT 1 0 1 PLAN 20 TEMP -173 BOND $H DFIX 0.85 0.01 O1 H1A DFIX 0.85 0.01 O11 H11A L.S. 10 ABIN ACTA WGHT 0.038300 1.915100 FVAR 0.35942 ZN2 5 0.007711 -0.003286 0.277462 11.00000 0.00933 0.00641 = 0.00683 0.00106 0.00322 -0.00026 ZN1 5 0.000000 0.000000 0.500000 10.50000 0.01357 0.00710 = 0.00772 0.00120 0.00580 0.00039 ZN3 5 0.158278 0.183151 0.428465 11.00000 0.00915 0.00725 = 0.00710 0.00162 0.00215 -0.00082 ZN4 5 0.879609 0.195425 0.619030 11.00000 0.00861 0.00732 = 0.00863 0.00215 0.00345 0.00105 O1 3 0.014147 0.099414 0.399038 11.00000 0.00780 0.00747 = 0.00814 0.00113 0.00271 0.00126 H1A 2 -0.042439 0.135488 0.389885 11.00000 -1.50000 O11 3 0.993621 0.103692 0.611215 11.00000 0.00911 0.00739 = 0.00918 0.00041 0.00434 -0.00100 H11A 2 1.054704 0.141603 0.619956 11.00000 -1.50000 O4 3 0.297913 0.126934 0.510902 11.00000 0.00939 0.01268 = 0.01340 0.00442 0.00286 0.00003 O3 3 0.160275 0.227592 0.296092 11.00000 0.01700 0.01171 = 0.00813 0.00204 0.00351 -0.00154 O5 3 0.195174 0.017005 0.573762 11.00000 0.00697 0.01409 = 0.01320 0.00206 0.00348 -0.00032 O2 3 0.030886 0.110793 0.192813 11.00000 0.01529 0.00993 = 0.01066 0.00296 0.00385 -0.00046 O12 3 0.868650 0.321479 0.552419 11.00000 0.01883 0.01075 = 0.01415 0.00546 0.00504 0.00245 O15 3 0.833481 0.742517 0.358913 11.00000 0.01743 0.00810 = 0.01701 0.00309 0.00543 -0.00138 O10 3 -0.050168 0.254000 -0.237596 11.00000 0.01737 0.01310 = 0.00794 0.00085 0.00273 0.00186 O8 3 0.807523 0.000790 0.676864 11.00000 0.00876 0.01372 = 0.02351 0.00532 0.00655 0.00256 O14 3 0.847985 0.683009 0.509431 11.00000 0.02066 0.00896 = 0.01223 -0.00011 0.00606 -0.00010 O13 3 0.846858 0.219846 0.415695 11.00000 0.01517 0.00823 = 0.02469 0.00082 0.00618 0.00110 O6 3 -0.176248 -0.006384 0.228383 11.00000 0.01066 0.01986 = 0.02050 0.00560 0.00378 -0.00016 O9 3 0.003052 0.111219 -0.165747 11.00000 0.02939 0.00912 = 0.01004 -0.00022 0.00723 0.00005 O7 3 0.724820 0.136926 0.613488 11.00000 0.00921 0.01231 = 0.01827 0.00546 0.00471 0.00027 N1 4 0.519355 0.657628 0.468522 11.00000 0.01478 0.01400 = 0.02592 -0.00199 0.00370 -0.00613 C17 1 0.862306 0.304397 0.459031 11.00000 0.00606 0.01072 = 0.01861 0.00313 0.00305 0.00061 C1 1 0.093972 0.191399 0.210879 11.00000 0.01145 0.01068 = 0.00887 0.00201 0.00486 0.00263 C24 1 0.845845 0.672760 0.416801 11.00000 0.00856 0.01000 = 0.01449 0.00202 0.00490 -0.00157 C8 1 -0.006459 0.203258 -0.162863 11.00000 0.01228 0.01315 = 0.01138 0.00180 0.00753 -0.00148 C22 1 0.860011 0.570252 0.378708 11.00000 0.01123 0.01000 = 0.01160 0.00016 0.00436 -0.00211 C18 1 0.870924 0.393831 0.400395 11.00000 0.00904 0.00998 = 0.01278 0.00204 0.00286 0.00034 C23 1 0.857659 0.488891 0.436677 11.00000 0.00953 0.01214 = 0.01038 0.00269 0.00317 0.00088 AFIX 43 H23 2 0.846934 0.498399 0.501343 11.00000 -1.20000 AFIX 0 C4 1 0.035554 0.258021 -0.060013 11.00000 0.01050 0.01076 = 0.01069 0.00263 0.00378 0.00030 C3 1 0.052162 0.203569 0.024879 11.00000 0.01259 0.00666 = 0.01211 0.00089 0.00500 0.00018 AFIX 43 H3 2 0.039104 0.133045 0.017047 11.00000 -1.20000 AFIX 0 C2 1 0.087976 0.251828 0.121823 11.00000 0.01200 0.01157 = 0.00909 0.00160 0.00403 0.00054 C19 1 0.891259 0.380344 0.307196 11.00000 0.02015 0.01114 = 0.01824 -0.00070 0.01046 0.00139 AFIX 43 H19 2 0.901533 0.315771 0.282634 11.00000 -1.20000 AFIX 0 C7 1 0.111220 0.354880 0.133128 11.00000 0.01939 0.01196 = 0.00942 -0.00073 0.00443 -0.00066 AFIX 43 H7 2 0.137844 0.387794 0.198940 11.00000 -1.20000 AFIX 0 C9 1 0.288274 0.054617 0.564150 11.00000 0.01169 0.00877 = 0.00993 -0.00251 0.00429 0.00006 C5 1 0.055620 0.361709 -0.048134 11.00000 0.02209 0.01101 = 0.00840 0.00477 0.00668 0.00223 AFIX 43 H5 2 0.041992 0.399533 -0.105997 11.00000 -1.20000 AFIX 0 C10 1 0.400055 0.011424 0.619274 11.00000 0.00851 0.00987 = 0.00996 0.00100 0.00209 0.00118 C21 1 0.878874 0.556029 0.284981 11.00000 0.02307 0.01143 = 0.01604 0.00379 0.01089 -0.00174 AFIX 43 H21 2 0.879708 0.610939 0.244728 11.00000 -1.20000 AFIX 0 C6 1 0.095625 0.409669 0.048581 11.00000 0.02719 0.00887 = 0.01532 0.00099 0.00661 -0.00023 AFIX 43 H6 2 0.112222 0.479900 0.056616 11.00000 -1.20000 AFIX 0 C15 1 0.505481 0.051560 0.610807 11.00000 0.01194 0.00872 = 0.00927 0.00038 0.00381 -0.00087 AFIX 43 H15 2 0.507091 0.107851 0.572480 11.00000 -1.20000 AFIX 0 C16 1 0.722216 0.051312 0.649041 11.00000 0.00981 0.01158 = 0.00823 -0.00226 0.00171 -0.00104 C29 1 0.513767 0.607294 0.659669 11.00000 0.01150 0.01701 = 0.02505 -0.00448 0.00421 -0.00275 C20 1 0.896443 0.461850 0.250301 11.00000 0.02839 0.01622 = 0.01991 -0.00059 0.01668 -0.00082 AFIX 43 H20 2 0.912044 0.453030 0.187565 11.00000 -1.20000 AFIX 0 C26 1 0.604451 0.606849 0.527055 11.00000 0.01179 0.02364 = 0.03092 -0.00133 0.00667 -0.00116 AFIX 43 H26 2 0.666002 0.588484 0.502590 11.00000 -1.20000 AFIX 0 C14 1 0.608347 0.009453 0.658299 11.00000 0.01001 0.01010 = 0.01057 -0.00058 0.00414 0.00040 C31 1 0.509614 0.578156 0.759569 11.00000 0.01169 0.02197 = 0.02306 -0.00619 0.00319 0.00033 C28 1 0.603244 0.581568 0.620810 11.00000 0.01370 0.02524 = 0.02843 0.00009 0.00383 0.00293 AFIX 43 H28 2 0.664062 0.545916 0.660478 11.00000 -1.20000 AFIX 0 C11 1 0.397693 -0.071256 0.675810 11.00000 0.01054 0.01316 = 0.01866 0.00419 0.00555 -0.00105 AFIX 43 H11 2 0.326039 -0.099507 0.680999 11.00000 -1.20000 AFIX 0 C34 1 0.501748 0.516281 0.950163 11.00000 0.01551 0.02476 = 0.02174 -0.00282 0.00555 0.00028 C13 1 0.605557 -0.073033 0.714721 11.00000 0.01071 0.01425 = 0.01822 0.00493 0.00334 0.00230 AFIX 43 H13 2 0.675332 -0.102587 0.746500 11.00000 -1.20000 AFIX 0 C12 1 0.501072 -0.111930 0.724469 11.00000 0.01317 0.01423 = 0.02097 0.00874 0.00498 0.00089 AFIX 43 H12 2 0.500023 -0.166819 0.764708 11.00000 -1.20000 AFIX 0 C30 1 0.428742 0.661415 0.596943 11.00000 0.01755 0.02322 = 0.02962 -0.00027 0.00782 0.00389 AFIX 43 H30 2 0.367147 0.682199 0.620067 11.00000 -1.20000 AFIX 0 C25 1 0.432509 0.685112 0.502606 11.00000 0.01598 0.02025 = 0.03414 0.00076 0.00533 0.00419 AFIX 43 H25 2 0.373262 0.721162 0.461316 11.00000 -1.20000 AFIX 0 C27 1 0.523353 0.683111 0.366897 11.00000 0.02294 0.01788 = 0.02791 0.00150 0.00630 -0.00404 AFIX 33 H27A 2 0.592070 0.657452 0.354560 11.00000 -1.50000 H27B 2 0.453226 0.653098 0.315286 11.00000 -1.50000 H27C 2 0.527404 0.755625 0.363677 11.00000 -1.50000 AFIX 0 C35 1 0.594300 0.502776 0.915166 11.00000 0.03383 0.05525 = 0.04513 0.02661 0.02166 0.03159 AFIX 43 H35 2 0.658185 0.471425 0.956399 11.00000 -1.20000 AFIX 0 C36 1 0.598939 0.532443 0.823341 11.00000 0.03200 0.05285 = 0.04636 0.02385 0.02583 0.02716 AFIX 43 H36 2 0.665592 0.521142 0.803201 11.00000 -1.20000 AFIX 0 C32 1 0.414971 0.589761 0.792951 11.00000 0.03035 0.15992 = 0.03599 0.04186 0.01818 0.05357 AFIX 43 H32 2 0.349945 0.619039 0.750754 11.00000 -1.20000 AFIX 0 C33 1 0.411603 0.560099 0.886083 11.00000 0.02823 0.16976 = 0.03622 0.04292 0.02040 0.05182 AFIX 43 H33 2 0.344741 0.570422 0.906243 11.00000 -1.20000 AFIX 0 HKLF 4 REM 210702ljj3_0m_a.res in P-1 REM R1 = 0.0304 for 7955 Fo > 4sig(Fo) and 0.0390 for all 9445 data REM 508 parameters refined using 2 restraints END WGHT 0.0342 1.9118 REM Highest difference peak 0.762, deepest hole -0.631, 1-sigma level 0.083 Q1 1 -0.2152 -0.0681 0.1976 11.00000 0.05 0.76 Q2 1 -0.1862 -0.0013 0.2956 11.00000 0.05 0.68 Q3 1 0.5883 0.7382 0.3755 11.00000 0.05 0.64 Q4 1 0.4014 0.5233 0.8805 11.00000 0.05 0.58 Q5 1 0.4389 0.6262 0.8136 11.00000 0.05 0.53 Q6 1 0.4212 0.5980 0.9195 11.00000 0.05 0.53 Q7 1 0.5339 0.6153 0.3327 11.00000 0.05 0.51 Q8 1 0.4476 0.7022 0.3366 11.00000 0.05 0.50 Q9 1 0.3934 0.5583 0.7863 11.00000 0.05 0.46 Q10 1 0.8969 0.4451 0.4370 11.00000 0.05 0.41 Q11 1 0.8850 0.3554 0.4328 11.00000 0.05 0.41 Q12 1 0.4147 0.6010 0.8667 11.00000 0.05 0.38 Q13 1 0.1526 0.1669 0.3660 11.00000 0.05 0.38 Q14 1 0.8934 0.2142 0.6918 11.00000 0.05 0.37 Q15 1 0.4443 0.0184 0.5983 11.00000 0.05 0.37 Q16 1 0.0570 0.2374 0.0774 11.00000 0.05 0.36 Q17 1 0.3415 0.0338 0.5949 11.00000 0.05 0.36 Q18 1 0.0869 0.2249 0.1568 11.00000 0.05 0.35 Q19 1 0.6023 0.4510 0.9147 11.00000 0.05 0.34 Q20 1 0.1760 0.2016 0.5046 11.00000 0.05 0.34 ; _shelx_res_checksum 9080 _shelx_hkl_file ; 2 0 0 1515.53 22.33 -3 0 0 1041.41 17.30 3 0 0 1065.14 16.21 -4 0 0 27.69 2.43 4 0 0 27.34 1.59 -5 0 0 636.03 12.75 -6 0 0 1717.84 29.20 -6 0 0 1705.11 26.52 -7 0 0 3693.43 58.77 -7 0 0 3737.54 55.35 -8 0 0 2410.89 41.12 -9 0 0 3.27 3.12 -10 0 0 391.79 12.54 -11 0 0 2.18 3.65 -12 0 0 265.04 11.79 -13 0 0 73.03 7.78 -14 0 0 75.90 8.71 -15 0 0 48.43 7.63 -15 1 0 348.32 14.57 -14 1 0 494.71 16.51 -13 1 0 506.35 17.02 -12 1 0 -1.26 4.10 -11 1 0 158.90 8.46 -10 1 0 13.12 3.57 -9 1 0 46.92 4.61 -8 1 0 790.65 17.03 7 -1 0 3887.68 59.59 -7 1 0 4074.44 62.23 6 -1 0 3058.34 46.37 -6 1 0 3081.98 48.20 5 -1 0 989.98 16.32 -5 1 0 970.88 17.40 4 -1 0 2658.69 39.77 -4 1 0 2651.62 40.52 3 -1 0 4373.39 63.34 -3 1 0 4307.42 63.60 2 -1 0 89.58 2.39 0 -1 0 0.19 0.12 -2 -1 0 2.14 0.57 -2 -1 0 2.50 0.98 -3 -1 0 1161.60 17.44 -3 -1 0 1138.79 19.09 -4 -1 0 4072.02 59.53 -4 -1 0 4119.40 61.91 -5 -1 0 4018.37 58.13 -5 -1 0 3915.43 60.97 -6 -1 0 689.26 14.68 -6 -1 0 693.32 11.81 -7 -1 0 51.72 2.59 -7 -1 0 50.02 4.30 -8 -1 0 3.83 2.97 -9 -1 0 147.13 7.61 -10 -1 0 1987.85 37.68 -11 -1 0 1257.37 27.77 -12 -1 0 429.29 15.32 -13 -1 0 5.40 5.33 -14 -1 0 71.76 9.00 -15 2 0 368.64 14.78 -14 2 0 380.43 14.32 -13 2 0 37.18 5.74 -12 2 0 138.47 8.25 -12 2 0 144.06 8.87 -11 2 0 2.77 3.53 -11 2 0 -2.65 3.21 -10 2 0 1792.55 33.19 -9 2 0 48.53 4.67 8 -2 0 702.66 13.73 -8 2 0 709.10 15.40 7 -2 0 227.21 6.25 -7 2 0 236.89 7.27 6 -2 0 444.78 9.34 -6 2 0 454.02 10.01 5 -2 0 2118.28 33.36 -5 2 0 2156.89 33.62 4 -2 0 1424.63 22.71 -4 2 0 1386.73 22.35 -4 2 0 1420.81 22.97 3 -2 0 1770.12 27.75 -3 2 0 1788.04 27.75 -3 2 0 1816.37 27.72 2 -2 0 1142.44 18.10 -2 2 0 1124.71 17.68 1 -2 0 193.66 4.28 0 -2 0 2.26 0.81 -1 -2 0 634.13 10.48 -1 -2 0 644.40 10.92 -2 -2 0 1499.29 23.80 -2 -2 0 1501.46 22.69 -3 -2 0 2240.00 33.67 -3 -2 0 2293.36 35.62 -4 -2 0 2047.15 32.86 -4 -2 0 1981.31 30.22 -5 -2 0 2446.12 40.06 -5 -2 0 2492.08 36.95 -6 -2 0 32.45 3.49 -6 -2 0 38.50 2.16 -7 -2 0 220.39 8.06 -7 -2 0 205.10 5.06 -8 -2 0 7.17 3.35 -9 -2 0 386.53 12.50 -10 -2 0 1583.88 32.17 -11 -2 0 709.16 19.96 -12 -2 0 78.14 8.18 -13 -2 0 42.09 7.07 -14 -2 0 31.62 7.74 -15 3 0 33.83 6.27 -14 3 0 3.95 4.30 -13 3 0 6.50 4.49 -12 3 0 33.31 5.09 -11 3 0 891.17 20.53 -10 3 0 768.04 17.75 -10 3 0 734.00 17.16 -9 3 0 332.46 10.46 -9 3 0 340.81 10.03 8 -3 0 2.21 1.66 -8 3 0 0.99 2.13 -8 3 0 -0.21 2.35 7 -3 0 20.93 2.48 -7 3 0 22.16 2.87 -7 3 0 21.48 2.61 6 -3 0 61.54 3.38 -6 3 0 62.87 3.25 -6 3 0 65.90 3.68 5 -3 0 1637.80 27.16 -5 3 0 1648.67 27.23 -5 3 0 1681.07 26.38 4 -3 0 2023.88 32.11 -4 3 0 2022.26 31.80 -4 3 0 2022.90 30.76 3 -3 0 982.31 16.86 -3 3 0 970.30 16.26 2 -3 0 917.66 15.81 -2 3 0 932.22 15.12 1 -3 0 37.46 2.22 -1 3 0 34.96 1.77 0 -3 0 81.25 2.95 -1 -3 0 1.08 1.01 -1 -3 0 2.25 1.04 -2 -3 0 809.24 14.36 -2 -3 0 804.18 13.52 -3 -3 0 29.99 2.61 -3 -3 0 24.13 1.80 -4 -3 0 350.26 6.97 -4 -3 0 350.24 8.81 -5 -3 0 1094.91 21.00 -5 -3 0 1138.48 18.14 -6 -3 0 372.58 10.49 -6 -3 0 372.08 7.57 -7 -3 0 27.08 3.94 -7 -3 0 31.10 3.65 -8 -3 0 -3.18 2.87 -9 -3 0 78.20 6.79 -10 -3 0 146.51 8.94 -11 -3 0 14.93 5.11 -12 -3 0 58.94 7.99 -13 -3 0 62.82 8.37 -14 -3 0 155.74 12.85 -14 4 0 41.39 6.29 -13 4 0 25.81 5.37 -12 4 0 280.81 11.42 -11 4 0 780.08 18.82 -10 4 0 600.29 15.42 -9 4 0 91.20 5.46 -9 4 0 90.86 5.99 8 -4 0 82.48 4.56 -8 4 0 73.97 4.58 -8 4 0 79.13 4.95 7 -4 0 0.18 1.72 -7 4 0 1.09 1.61 -7 4 0 2.04 2.02 6 -4 0 304.57 8.25 -6 4 0 299.39 7.14 -6 4 0 317.39 8.21 5 -4 0 1724.93 28.61 -5 4 0 1698.32 26.61 -5 4 0 1683.14 28.00 4 -4 0 51.84 3.10 -4 4 0 47.63 1.98 -4 4 0 51.19 2.75 3 -4 0 4.87 1.45 -3 4 0 3.20 1.15 2 -4 0 135.96 4.68 -2 4 0 137.45 3.96 1 -4 0 597.67 11.64 -1 4 0 602.76 10.63 0 -4 0 942.66 16.43 0 -4 0 952.36 15.77 -1 -4 0 1402.38 22.56 -1 -4 0 1364.62 22.57 -2 -4 0 18.77 2.21 -2 -4 0 18.50 2.04 -3 -4 0 49.90 2.73 -3 -4 0 46.84 3.20 -4 -4 0 119.46 5.17 -4 -4 0 109.26 3.81 -5 -4 0 773.70 16.64 -5 -4 0 801.65 14.00 -6 -4 0 666.59 15.69 -6 -4 0 677.25 12.40 -7 -4 0 492.96 13.67 -8 -4 0 433.60 13.68 -9 -4 0 31.86 5.29 -10 -4 0 16.21 4.99 -11 -4 0 16.39 5.41 -12 -4 0 11.71 5.76 -13 -4 0 81.77 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5.93 -8 -13 0 -1.64 5.41 -9 -13 0 15.56 7.08 9 -14 0 119.89 10.99 8 -14 0 5.75 5.42 7 -14 0 18.25 5.81 6 -14 0 23.66 5.68 5 -14 0 106.44 9.52 4 -14 0 145.18 9.65 3 -14 0 538.12 17.67 2 -14 0 162.16 9.76 1 -14 0 20.41 5.28 0 -14 0 1.90 4.33 -1 -14 0 5.63 4.07 -2 -14 0 4.43 3.98 -3 -14 0 279.53 11.75 -4 -14 0 257.30 13.90 -6 -14 0 14.91 6.26 -7 -14 0 88.49 9.71 -8 -14 0 107.86 11.64 7 -15 0 0.66 4.70 6 -15 0 17.61 5.84 5 -15 0 136.01 10.84 4 -15 0 47.51 7.07 3 -15 0 109.68 9.33 2 -15 0 30.19 5.95 1 -15 0 59.69 7.11 0 -15 0 732.62 20.72 -1 -15 0 327.12 13.92 -2 -15 0 160.54 10.36 -3 -15 0 11.20 5.12 5 -16 0 57.28 8.07 4 -16 0 26.37 6.05 3 -16 0 74.23 8.54 2 -16 0 14.88 5.42 1 -16 0 211.19 11.78 0 -16 0 984.06 25.54 -1 -16 0 581.37 18.68 -2 -16 0 209.79 11.45 -3 -16 0 34.51 6.43 1 -17 0 129.27 12.21 0 -17 0 155.67 12.02 -1 -17 0 20.24 6.12 -2 -17 0 36.65 6.97 -2 -17 1 9.94 5.66 -1 -17 1 15.67 5.75 0 -17 1 182.64 13.46 -3 -16 1 161.95 11.08 -2 -16 1 10.56 5.49 -1 -16 1 301.60 14.14 0 -16 1 861.73 23.83 1 -16 1 262.79 12.96 2 -16 1 12.56 5.44 3 -16 1 68.12 8.16 4 -16 1 71.68 8.57 5 -16 1 13.38 6.54 -4 -15 1 52.52 6.70 -3 -15 1 33.26 6.26 -2 -15 1 11.38 5.16 -1 -15 1 100.37 8.71 0 -15 1 183.31 11.23 1 -15 1 18.52 5.65 2 -15 1 8.54 4.81 3 -15 1 61.52 7.46 4 -15 1 99.00 9.23 5 -15 1 136.70 10.24 6 -15 1 13.20 5.40 7 -15 1 21.49 6.08 -8 -14 1 32.59 8.37 -7 -14 1 17.04 6.28 -4 -14 1 64.93 7.15 -3 -14 1 229.11 11.38 -2 -14 1 80.04 7.77 -1 -14 1 28.79 5.39 0 -14 1 81.99 7.75 1 -14 1 11.54 4.65 2 -14 1 135.06 10.05 3 -14 1 570.82 17.99 4 -14 1 376.07 15.05 5 -14 1 283.56 13.10 -6 14 -1 4.75 3.93 6 -14 1 6.40 4.98 -7 14 -1 165.57 9.12 7 -14 1 151.57 11.20 -8 14 -1 49.00 5.97 8 -14 1 61.09 8.41 9 -14 1 20.47 6.22 -9 -13 1 6.81 6.85 -8 -13 1 140.21 11.98 -7 -13 1 208.76 12.28 -6 -13 1 54.27 7.39 -5 -13 1 382.98 15.62 -5 -13 1 339.35 14.02 -4 -13 1 449.84 14.83 -3 -13 1 711.11 18.91 -2 -13 1 289.04 11.99 -1 -13 1 9.51 4.19 0 -13 1 5.15 3.89 1 -13 1 20.88 4.85 2 -13 1 100.50 8.48 3 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31.45 5.81 -8 11 -4 193.37 10.14 8 -11 4 171.44 10.54 -9 11 -4 173.55 9.69 -10 11 -4 76.34 7.66 -11 11 -4 27.22 5.87 -12 -10 4 438.67 19.49 -11 -10 4 457.10 18.87 -10 -10 4 11.50 6.36 -9 -10 4 46.04 7.12 -8 -10 4 92.69 8.45 -7 -10 4 24.05 5.50 -7 -10 4 24.32 4.73 -6 -10 4 974.39 22.44 -6 -10 4 974.78 22.52 -5 -10 4 444.33 14.07 -5 -10 4 459.03 13.64 -4 -10 4 140.91 7.95 -4 -10 4 131.90 7.16 -3 -10 4 75.91 6.40 -3 -10 4 79.21 5.42 -2 -10 4 14.35 4.02 -1 -10 4 81.70 6.64 0 -10 4 258.34 10.29 1 -10 4 281.86 10.81 -2 10 -4 19.24 3.87 2 -10 4 18.90 4.30 -3 10 -4 73.69 5.63 3 -10 4 61.87 6.24 -4 10 -4 108.80 6.45 4 -10 4 99.71 7.13 -5 10 -4 135.42 7.63 5 -10 4 127.15 7.92 -6 10 -4 178.77 8.79 6 -10 4 162.60 9.37 -7 10 -4 179.49 9.19 7 -10 4 188.18 10.04 -8 10 -4 5.84 4.29 -9 10 -4 40.28 5.75 -10 10 -4 107.44 8.65 -11 10 -4 7.25 4.67 -12 -9 4 262.76 14.65 -11 -9 4 95.76 9.71 -10 -9 4 34.09 6.58 -9 -9 4 -2.20 4.16 -8 -9 4 41.73 6.38 -8 -9 4 49.41 5.80 -7 -9 4 150.72 8.61 -7 -9 4 144.41 8.20 -6 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1397.06 24.40 -1 -8 4 1972.17 32.00 -1 -8 4 2008.11 35.77 0 -8 4 305.38 9.97 -1 8 -4 3.10 2.34 1 -8 4 5.10 2.90 -2 8 -4 74.73 4.83 2 -8 4 64.82 5.54 -3 8 -4 0.01 2.32 3 -8 4 4.24 2.86 -4 8 -4 961.31 19.94 4 -8 4 994.47 21.75 -5 8 -4 323.78 10.26 5 -8 4 341.24 11.44 -6 8 -4 187.36 8.04 6 -8 4 180.45 8.57 -7 8 -4 94.05 6.93 7 -8 4 86.87 6.46 -8 8 -4 3.74 3.75 -9 8 -4 19.43 4.66 -10 8 -4 36.08 6.12 -11 8 -4 59.07 7.49 -12 8 -4 21.73 5.71 -14 -7 4 135.33 12.48 -13 -7 4 -2.34 5.40 -12 -7 4 -0.69 4.97 -11 -7 4 47.28 7.48 -10 -7 4 305.67 13.03 -9 -7 4 476.19 15.47 -8 -7 4 563.40 14.54 -8 -7 4 587.28 16.49 -7 -7 4 445.64 12.37 -7 -7 4 426.10 13.45 -6 -7 4 469.13 12.70 -6 -7 4 475.27 13.17 -5 -7 4 16.79 3.24 -5 -7 4 27.81 3.79 -4 -7 4 276.06 8.53 -4 -7 4 258.40 9.02 -3 -7 4 231.43 8.15 -3 -7 4 212.12 7.07 -2 -7 4 296.71 7.79 -2 -7 4 295.54 9.29 -1 -7 4 486.91 10.05 -1 -7 4 486.24 12.37 0 -7 4 361.50 10.58 0 -7 4 379.05 7.69 -1 7 -4 753.75 15.60 1 -7 4 754.89 16.70 -2 7 -4 637.23 13.93 2 -7 4 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5.06 -9 3 15 48.45 7.25 -8 3 15 100.21 8.97 -7 3 15 56.81 7.52 -6 3 15 -0.42 4.35 5 -3 -15 34.45 6.82 -5 3 15 34.13 5.67 4 -3 -15 104.76 9.45 -4 3 15 98.67 8.14 3 -3 -15 44.17 6.84 -3 3 15 46.75 6.28 2 -3 -15 1.66 4.91 1 -3 -15 213.13 11.93 0 -3 -15 331.13 14.52 -1 -3 -15 44.99 7.62 -2 -3 -15 25.00 6.46 -3 -3 -15 106.78 10.16 -10 4 15 8.71 6.17 -9 4 15 84.58 8.56 -8 4 15 261.55 12.61 -7 4 15 182.30 11.12 -6 4 15 1.10 4.01 5 -4 -15 28.90 6.15 -5 4 15 23.60 5.51 4 -4 -15 85.71 8.88 -4 4 15 95.06 8.35 3 -4 -15 15.15 5.54 2 -4 -15 21.31 6.28 1 -4 -15 108.31 10.08 0 -4 -15 16.02 5.74 -1 -4 -15 16.51 5.87 -2 -4 -15 27.92 7.13 -3 -4 -15 16.60 6.33 -9 5 15 55.15 7.96 -8 5 15 158.74 10.47 -7 5 15 129.27 10.15 -6 5 15 -3.76 4.36 5 -5 -15 -4.29 4.87 -5 5 15 4.67 4.43 4 -5 -15 -1.74 4.29 -4 5 15 6.84 4.53 3 -5 -15 -3.75 4.89 2 -5 -15 -2.83 4.63 1 -5 -15 39.15 7.18 0 -5 -15 2.84 5.11 -1 -5 -15 8.31 6.03 -2 -5 -15 3.84 6.21 -8 6 15 73.81 8.29 -7 6 15 69.38 7.75 6 -6 -15 9.70 5.37 -6 6 15 15.78 5.09 5 -6 -15 47.30 7.81 -5 6 15 52.89 6.80 4 -6 -15 324.90 15.38 -4 6 15 362.21 13.99 3 -6 -15 308.01 14.77 2 -6 -15 9.20 5.88 1 -6 -15 167.35 12.39 0 -6 -15 292.48 14.74 -1 -6 -15 40.30 7.88 -8 7 15 83.49 10.29 -7 7 15 79.33 8.36 6 -7 -15 13.61 6.04 -6 7 15 19.93 5.80 5 -7 -15 26.06 6.61 -5 7 15 15.62 5.55 4 -7 -15 96.61 10.12 3 -7 -15 86.72 9.64 2 -7 -15 -3.57 5.47 1 -7 -15 46.38 8.28 0 -7 -15 21.73 6.90 -7 8 15 5.01 5.62 6 -8 -15 15.30 6.16 -6 8 15 10.40 5.67 5 -8 -15 17.31 6.20 -5 8 15 7.07 5.21 4 -8 -15 9.68 5.84 3 -8 -15 -0.11 5.12 2 -8 -15 2.97 5.61 1 -8 -15 15.73 6.29 6 -9 -15 44.78 8.41 5 -9 -15 15.50 6.43 -5 9 15 23.08 5.99 4 -9 -15 78.46 9.87 -3 -8 16 13.45 7.15 -2 -8 16 39.70 8.03 -1 -8 16 0.30 5.99 -5 -7 16 11.75 6.37 -4 -7 16 124.40 10.70 -3 -7 16 64.47 8.36 -2 -7 16 5.86 5.68 -1 -7 16 94.72 11.08 -7 -6 16 116.64 12.12 -6 -6 16 45.09 7.50 -5 -6 16 13.78 5.90 -4 -6 16 15.21 6.09 -3 -6 16 17.46 6.29 -2 -6 16 1.63 4.82 -7 -5 16 -0.48 5.58 -6 -5 16 2.10 5.04 -5 -5 16 15.24 5.72 -4 -5 16 142.65 10.97 -3 -5 16 115.18 10.22 -2 -5 16 55.57 7.67 -8 -4 16 60.45 8.43 -7 -4 16 172.07 11.17 -6 -4 16 86.00 8.71 -5 -4 16 149.38 10.30 -4 -4 16 649.84 19.76 -3 -4 16 372.43 14.65 -2 -4 16 34.99 6.80 -9 -3 16 3.96 5.80 -8 -3 16 4.33 5.00 -7 -3 16 61.57 7.72 -6 -3 16 0.08 5.07 -5 -3 16 23.76 6.32 -4 -3 16 75.61 7.86 -3 -3 16 5.30 4.58 -2 -3 16 -1.17 4.10 -9 -2 16 -6.78 4.89 -8 -2 16 22.72 6.05 -7 -2 16 62.80 7.65 -6 -2 16 9.41 5.39 -5 -2 16 -3.60 4.31 -4 -2 16 47.51 6.55 -3 -2 16 123.31 9.56 1 2 -16 122.07 9.66 0 2 -16 242.47 12.20 -1 2 -16 136.46 11.91 -9 -1 16 -0.10 4.87 -8 -1 16 344.75 15.20 -7 -1 16 185.24 11.81 -6 -1 16 102.37 9.08 -5 -1 16 -4.69 3.87 -4 -1 16 134.17 9.70 -3 -1 16 87.16 8.24 2 1 -16 -0.19 4.30 1 1 -16 35.66 6.60 0 1 -16 49.42 7.22 -1 1 -16 32.76 6.32 -2 1 -16 11.94 5.61 -9 0 16 8.97 5.67 -8 0 16 23.33 5.95 -7 0 16 5.51 4.88 -6 0 16 11.84 5.00 -5 0 16 31.92 5.93 -4 0 16 64.55 7.61 3 0 -16 124.12 9.52 -3 0 16 112.84 8.98 2 0 -16 24.70 6.02 1 0 -16 40.15 6.50 0 0 -16 74.10 8.53 -1 0 -16 18.29 6.02 -2 0 -16 50.77 7.81 -9 1 16 19.87 5.98 -8 1 16 36.84 7.07 -7 1 16 299.34 13.99 -6 1 16 76.70 7.97 -5 1 16 28.59 6.09 -4 1 16 309.54 12.84 3 -1 -16 464.15 16.91 -3 1 16 460.35 15.87 2 -1 -16 70.94 8.51 1 -1 -16 3.64 5.25 0 -1 -16 10.32 5.63 -1 -1 -16 7.33 5.31 -2 -1 -16 84.41 9.29 -9 2 16 35.96 7.08 -8 2 16 20.19 5.73 -7 2 16 179.46 10.98 -6 2 16 56.83 7.49 -5 2 16 6.45 4.35 4 -2 -16 111.61 9.98 -4 2 16 98.41 8.68 3 -2 -16 204.50 11.83 2 -2 -16 21.02 6.06 1 -2 -16 2.56 4.87 0 -2 -16 32.29 6.72 -1 -2 -16 58.12 8.51 -2 -2 -16 36.30 7.43 -9 3 16 0.96 5.57 -8 3 16 20.70 5.77 -7 3 16 50.82 7.15 -6 3 16 58.53 7.31 -5 3 16 12.53 4.74 4 -3 -16 25.70 6.74 -4 3 16 30.07 5.66 3 -3 -16 47.12 7.46 2 -3 -16 78.16 9.24 1 -3 -16 14.37 6.11 0 -3 -16 208.11 12.60 -1 -3 -16 148.27 11.80 -8 4 16 98.86 9.88 -7 4 16 335.18 14.44 -6 4 16 170.93 10.52 5 -4 -16 9.51 6.06 -5 4 16 -1.57 4.65 4 -4 -16 58.71 8.55 -4 4 16 64.84 7.22 3 -4 -16 61.73 8.34 2 -4 -16 62.77 8.40 1 -4 -16 23.45 6.53 0 -4 -16 105.31 10.48 -1 -4 -16 100.38 10.17 -7 5 16 45.82 7.33 -6 5 16 -5.66 4.55 5 -5 -16 4.84 5.22 -5 5 16 3.25 4.64 4 -5 -16 9.12 5.54 3 -5 -16 58.65 8.72 2 -5 -16 1.12 4.95 1 -5 -16 5.12 5.55 0 -5 -16 8.49 5.92 -7 6 16 71.61 8.34 6 -6 -16 114.76 11.13 -6 6 16 96.89 9.02 5 -6 -16 -2.05 4.90 -5 6 16 3.62 4.82 4 -6 -16 169.91 12.91 3 -6 -16 274.77 14.72 2 -6 -16 36.23 7.52 1 -6 -16 25.35 7.23 6 -7 -16 190.71 13.03 -6 7 16 172.13 11.25 5 -7 -16 12.13 5.96 -5 7 16 -6.54 3.92 4 -7 -16 108.10 11.57 3 -7 -16 230.07 13.92 -3 -6 17 49.73 7.83 -2 -6 17 2.75 6.62 -5 -5 17 79.57 9.09 -4 -5 17 6.78 5.92 -3 -5 17 -7.28 5.12 -6 -4 17 477.64 18.08 -5 -4 17 112.94 9.92 -4 -4 17 25.09 6.36 -3 -4 17 0.79 4.81 -6 -3 17 230.32 13.30 -5 -3 17 128.62 10.53 -4 -3 17 25.62 6.13 -3 -3 17 77.97 8.93 -7 -2 17 23.99 6.72 -6 -2 17 5.68 4.91 -5 -2 17 -4.10 4.14 -4 -2 17 49.84 7.37 -3 -2 17 267.49 12.66 1 2 -17 67.13 7.84 0 2 -17 5.76 5.34 -7 -1 17 58.90 7.94 -6 -1 17 9.41 5.79 -5 -1 17 -0.31 5.04 -4 -1 17 92.29 8.62 2 1 -17 96.09 9.66 1 1 -17 17.16 5.98 0 1 -17 9.37 5.14 -7 0 17 72.76 8.68 -6 0 17 49.85 7.27 -5 0 17 90.39 8.73 -4 0 17 4.47 5.07 2 0 -17 25.03 6.64 1 0 -17 24.20 6.71 0 0 -17 105.27 9.85 -7 1 17 238.01 13.21 -6 1 17 457.13 16.73 -5 1 17 201.43 11.39 -4 1 17 38.52 6.80 3 -1 -17 24.60 6.89 2 -1 -17 18.22 6.32 1 -1 -17 70.28 9.04 0 -1 -17 352.50 15.51 -7 2 17 307.59 14.55 -6 2 17 315.07 14.00 -5 2 17 266.35 13.25 4 -2 -17 119.80 10.95 -4 2 17 119.39 11.90 3 -2 -17 51.11 7.83 2 -2 -17 77.28 8.94 1 -2 -17 106.45 10.32 -7 3 17 4.69 6.13 -6 3 17 -7.25 4.07 -5 3 17 7.09 5.24 4 -3 -17 54.12 8.06 3 -3 -17 207.58 12.80 2 -3 -17 292.75 14.75 1 -3 -17 47.43 7.90 -6 4 17 21.43 6.10 5 -4 -17 8.14 5.55 -5 4 17 1.18 4.43 4 -4 -17 43.20 8.01 3 -4 -17 157.62 11.81 2 -4 -17 221.45 13.56 5 -5 -17 53.57 8.58 -5 5 17 74.65 10.05 4 -5 -17 68.02 9.59 -4 -2 18 121.75 10.59 -5 -1 18 12.22 7.07 -4 -1 18 119.52 11.02 -5 0 18 379.15 17.75 -5 1 18 556.76 19.27 0 0 0 0.00 0.00 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5551 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71064 12.137 13.511 13.906 92.687 107.562 93.632 ) _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94737 _shelx_fab_file ; 2 0 0 -93.53 0.00 3 0 0 5.06 0.00 4 0 0 46.42 0.00 5 0 0 7.17 0.00 6 0 0 -32.44 0.00 7 0 0 -5.70 0.00 8 0 0 18.56 0.00 9 0 0 4.29 0.00 10 0 0 -10.82 0.00 11 0 0 -1.70 0.00 12 0 0 5.16 0.00 13 0 0 1.83 0.00 14 0 0 -1.53 0.00 15 0 0 -1.01 0.00 -15 1 0 0.30 0.00 -14 1 0 -2.34 0.00 -13 1 0 -3.13 0.00 -12 1 0 3.08 0.00 -11 1 0 4.47 0.00 -10 1 0 -3.63 0.00 -9 1 0 -7.32 0.00 -8 1 0 3.49 0.00 -7 1 0 14.84 0.00 -6 1 0 -2.91 0.00 -5 1 0 -27.99 0.00 -4 1 0 11.24 0.00 -3 1 0 49.54 0.00 -2 1 0 -30.56 0.00 0 1 0 0.10 0.00 2 1 0 28.11 0.00 3 1 0 -45.59 0.00 4 1 0 -6.85 0.00 5 1 0 31.09 0.00 6 1 0 -0.14 0.00 7 1 0 -14.04 0.00 8 1 0 -1.46 0.00 9 1 0 6.24 0.00 10 1 0 2.45 0.00 11 1 0 -3.37 0.00 12 1 0 -2.97 0.00 13 1 0 2.12 0.00 14 1 0 1.17 0.00 -15 2 0 0.12 0.00 -14 2 0 2.77 0.00 -13 2 0 0.46 0.00 -12 2 0 -4.19 0.00 -11 2 0 -2.57 0.00 -10 2 0 6.12 0.00 -9 2 0 3.30 0.00 -8 2 0 -7.00 0.00 -7 2 0 -6.50 0.00 -6 2 0 8.90 0.00 -5 2 0 8.91 0.00 -4 2 0 -10.04 0.00 -3 2 0 -23.66 0.00 -2 2 0 25.49 0.00 -1 2 0 32.66 0.00 0 2 0 -55.19 0.00 1 2 0 9.73 0.00 2 2 0 33.35 0.00 3 2 0 -17.70 0.00 4 2 0 -15.10 0.00 5 2 0 5.28 0.00 6 2 0 14.48 0.00 7 2 0 -3.57 0.00 8 2 0 -12.76 0.00 9 2 0 4.29 0.00 10 2 0 9.42 0.00 11 2 0 -4.34 0.00 12 2 0 -5.39 0.00 13 2 0 1.97 0.00 14 2 0 1.95 0.00 -15 3 0 -0.87 0.00 -14 3 0 0.44 0.00 -13 3 0 0.56 0.00 -12 3 0 -0.24 0.00 -11 3 0 -0.88 0.00 -10 3 0 0.02 0.00 -9 3 0 -1.27 0.00 -8 3 0 2.93 0.00 -7 3 0 1.70 0.00 -6 3 0 -3.22 0.00 -5 3 0 0.17 0.00 -4 3 0 -0.58 0.00 -3 3 0 -0.57 0.00 -2 3 0 15.83 0.00 -1 3 0 -20.65 0.00 0 3 0 -13.47 0.00 1 3 0 26.82 0.00 2 3 0 3.06 0.00 3 3 0 -5.35 0.00 4 3 0 -14.45 0.00 5 3 0 -1.78 0.00 6 3 0 19.51 0.00 7 3 0 -0.05 0.00 8 3 0 -13.00 0.00 9 3 0 0.24 0.00 10 3 0 7.11 0.00 11 3 0 2.02 0.00 12 3 0 -3.75 0.00 13 3 0 -2.49 0.00 14 3 0 1.64 0.00 -14 4 0 1.15 0.00 -13 4 0 0.18 0.00 -12 4 0 -3.49 0.00 -11 4 0 -1.03 0.00 -10 4 0 5.43 0.00 -9 4 0 0.77 0.00 -8 4 0 -8.33 0.00 -7 4 0 -0.76 0.00 -6 4 0 11.20 0.00 -5 4 0 0.99 0.00 -4 4 0 -14.20 0.00 -3 4 0 4.05 0.00 -2 4 0 9.87 0.00 -1 4 0 -10.52 0.00 0 4 0 8.68 0.00 1 4 0 -6.44 0.00 2 4 0 -4.00 0.00 3 4 0 14.16 0.00 4 4 0 -3.29 0.00 5 4 0 -6.50 0.00 6 4 0 -2.26 0.00 7 4 0 2.79 0.00 8 4 0 6.67 0.00 9 4 0 -5.22 0.00 10 4 0 -5.65 0.00 11 4 0 4.80 0.00 12 4 0 3.44 0.00 13 4 0 -2.53 0.00 14 4 0 -1.19 0.00 -14 5 0 -2.12 0.00 -13 5 0 5.05 0.00 -12 5 0 3.74 0.00 -11 5 0 -6.96 0.00 -10 5 0 -6.39 0.00 -9 5 0 8.50 0.00 -8 5 0 7.90 0.00 -7 5 0 -7.98 0.00 -6 5 0 -11.95 0.00 -5 5 0 5.43 0.00 -4 5 0 18.81 0.00 -3 5 0 1.01 0.00 -2 5 0 -30.75 0.00 -1 5 0 0.14 0.00 0 5 0 30.10 0.00 1 5 0 -3.73 0.00 2 5 0 -14.23 0.00 3 5 0 -6.48 0.00 4 5 0 10.76 0.00 5 5 0 9.25 0.00 6 5 0 -12.15 0.00 7 5 0 -1.42 0.00 8 5 0 7.34 0.00 9 5 0 -1.58 0.00 10 5 0 -1.63 0.00 11 5 0 -0.72 0.00 12 5 0 0.32 0.00 13 5 0 1.29 0.00 14 5 0 -0.75 0.00 -14 6 0 -1.93 0.00 -13 6 0 -2.09 0.00 -12 6 0 3.23 0.00 -11 6 0 5.91 0.00 -10 6 0 -5.84 0.00 -9 6 0 -8.49 0.00 -8 6 0 9.17 0.00 -7 6 0 9.13 0.00 -6 6 0 -11.65 0.00 -5 6 0 -8.78 0.00 -4 6 0 13.07 0.00 -3 6 0 7.65 0.00 -2 6 0 -11.28 0.00 -1 6 0 -1.47 0.00 0 6 0 -2.42 0.00 1 6 0 3.09 0.00 2 6 0 8.07 0.00 3 6 0 -3.79 0.00 4 6 0 -2.17 0.00 5 6 0 -5.12 0.00 6 6 0 2.72 0.00 7 6 0 8.76 0.00 8 6 0 -6.44 0.00 9 6 0 -3.48 0.00 10 6 0 4.40 0.00 11 6 0 0.86 0.00 12 6 0 -1.81 0.00 13 6 0 -0.73 0.00 -14 7 0 2.70 0.00 -13 7 0 -0.25 0.00 -12 7 0 -3.38 0.00 -11 7 0 0.96 0.00 -10 7 0 2.71 0.00 -9 7 0 -2.09 0.00 -8 7 0 -1.83 0.00 -7 7 0 1.28 0.00 -6 7 0 2.47 0.00 -5 7 0 -2.12 0.00 -4 7 0 -1.47 0.00 -3 7 0 2.22 0.00 -2 7 0 3.41 0.00 -1 7 0 -3.57 0.00 0 7 0 -6.04 0.00 1 7 0 6.95 0.00 2 7 0 1.26 0.00 3 7 0 -1.36 0.00 4 7 0 -1.36 0.00 5 7 0 -3.85 0.00 6 7 0 5.77 0.00 7 7 0 0.03 0.00 8 7 0 -4.56 0.00 9 7 0 3.38 0.00 10 7 0 -0.25 0.00 11 7 0 -0.83 0.00 12 7 0 1.23 0.00 13 7 0 -0.39 0.00 -13 8 0 0.45 0.00 -12 8 0 2.26 0.00 -11 8 0 -0.82 0.00 -10 8 0 -0.88 0.00 -9 8 0 0.04 0.00 -8 8 0 -2.01 0.00 -7 8 0 1.22 0.00 -6 8 0 5.95 0.00 -5 8 0 -5.02 0.00 -4 8 0 -9.68 0.00 -3 8 0 9.27 0.00 -2 8 0 14.83 0.00 -1 8 0 -14.32 0.00 0 8 0 -15.94 0.00 1 8 0 13.46 0.00 2 8 0 15.03 0.00 3 8 0 -8.08 0.00 4 8 0 -15.22 0.00 5 8 0 7.08 0.00 6 8 0 11.53 0.00 7 8 0 -7.65 0.00 8 8 0 -3.35 0.00 9 8 0 2.70 0.00 10 8 0 0.64 0.00 11 8 0 0.18 0.00 12 8 0 -0.83 0.00 -13 9 0 -0.12 0.00 -12 9 0 0.75 0.00 -11 9 0 -0.21 0.00 -10 9 0 0.09 0.00 -9 9 0 1.04 0.00 -8 9 0 -1.61 0.00 -7 9 0 -1.82 0.00 -6 9 0 2.15 0.00 -5 9 0 3.44 0.00 -4 9 0 -3.54 0.00 -3 9 0 -4.00 0.00 -2 9 0 5.25 0.00 -1 9 0 4.95 0.00 0 9 0 -6.19 0.00 1 9 0 -7.00 0.00 2 9 0 5.64 0.00 3 9 0 6.72 0.00 4 9 0 -3.12 0.00 5 9 0 -3.75 0.00 6 9 0 -2.40 0.00 7 9 0 3.65 0.00 8 9 0 4.35 0.00 9 9 0 -4.71 0.00 10 9 0 -1.05 0.00 11 9 0 1.49 0.00 12 9 0 0.69 0.00 -13 10 0 0.54 0.00 -12 10 0 1.08 0.00 -11 10 0 1.95 0.00 -10 10 0 -2.51 0.00 -9 10 0 -3.11 0.00 -8 10 0 4.58 0.00 -7 10 0 3.26 0.00 -6 10 0 -6.41 0.00 -5 10 0 -3.78 0.00 -4 10 0 7.13 0.00 -3 10 0 5.13 0.00 -2 10 0 -8.85 0.00 -1 10 0 -3.44 0.00 0 10 0 9.22 0.00 1 10 0 1.03 0.00 2 10 0 -8.44 0.00 3 10 0 0.04 0.00 4 10 0 8.60 0.00 5 10 0 -1.59 0.00 6 10 0 -8.11 0.00 7 10 0 4.56 0.00 8 10 0 3.20 0.00 9 10 0 -2.99 0.00 10 10 0 -0.45 0.00 11 10 0 0.34 0.00 -12 11 0 -1.93 0.00 -11 11 0 1.59 0.00 -10 11 0 3.30 0.00 -9 11 0 -2.16 0.00 -8 11 0 -4.55 0.00 -7 11 0 1.85 0.00 -6 11 0 7.25 0.00 -5 11 0 -3.63 0.00 -4 11 0 -6.61 0.00 -3 11 0 3.86 0.00 -2 11 0 5.81 0.00 -1 11 0 -1.76 0.00 0 11 0 -5.96 0.00 1 11 0 -1.90 0.00 2 11 0 5.27 0.00 3 11 0 4.33 0.00 4 11 0 -3.46 0.00 5 11 0 -6.29 0.00 6 11 0 3.56 0.00 7 11 0 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0.00 -4 -6 17 0.22 0.00 -8 -5 17 0.32 0.00 -7 -5 17 -1.97 0.00 -6 -5 17 -0.46 0.00 -2 -5 17 -0.25 0.00 -1 -5 17 0.35 0.00 -8 -4 17 0.72 0.00 -7 -4 17 -0.41 0.00 -2 -4 17 -1.57 0.00 -1 -4 17 0.35 0.00 0 -4 17 0.46 0.00 -9 -3 17 0.16 0.00 -8 -3 17 0.34 0.00 -7 -3 17 -0.01 0.00 -2 -3 17 0.84 0.00 -1 -3 17 1.78 0.00 0 -3 17 -1.56 0.00 -9 -2 17 0.22 0.00 -8 -2 17 0.92 0.00 -2 -2 17 -0.49 0.00 -9 -1 17 0.87 0.00 -8 -1 17 0.60 0.00 -3 -1 17 2.54 0.00 -9 0 17 -1.36 0.00 -8 0 17 1.08 0.00 -3 0 17 1.16 0.00 -9 1 17 -0.99 0.00 -8 1 17 -0.14 0.00 -9 2 17 1.19 0.00 -8 2 17 -0.58 0.00 0 2 17 -1.28 0.00 -8 3 17 0.50 0.00 -8 4 17 0.62 0.00 -7 4 17 0.67 0.00 -6 5 17 -0.29 0.00 -3 5 17 0.13 0.00 -5 -3 18 0.72 0.00 -4 -3 18 0.16 0.00 -6 -2 18 -0.47 0.00 -5 -2 18 0.91 0.00 -3 -2 18 -0.88 0.00 -6 -1 18 -0.68 0.00 -3 -1 18 1.52 0.00 -6 0 18 -1.29 0.00 -4 0 18 1.02 0.00 -3 0 18 1.04 0.00 -6 1 18 0.76 0.00 -4 1 18 -0.38 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 130720) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 1.000 0.000 652 105 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.769 -1 1 0 2.234 1 1 0 2.423 0 -1 1 2.086 -1 0 1 1.958 0 0 1 1.542 -1 1 1 2.453 0 1 1 2.236 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 210702ljj3_0m_a.res in P-1 CELL 12.1185 13.4888 13.8929 92.67 107.61 93.67 SPGR P-1 # Solvent Accessible Volume = 649 # Electrons Found in S.A.V. = 105 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.234 0.590 0.281 ! 11.36 eA-3 C102 0.241 0.842 0.026 ! 10.74 eA-3 Q103 0.735 0.794 0.178 ! 10.23 eA-3 C104 0.252 0.780 0.111 ! 9.29 eA-3 C105 0.268 0.706 0.100 ! 9.26 eA-3 C106 0.219 0.941 0.036 ! 8.17 eA-3 C107 0.655 0.739 0.102 ! 7.01 eA-3 C108 0.760 0.208 0.068 ! 6.12 eA-3 C109 0.375 0.202 0.005 ! 5.04 eA-3 Q110 0.577 0.402 0.105 ! 3.37 eA-3 Q111 0.566 0.380 0.182 ! 2.83 eA-3 Q112 0.962 0.997 0.486 ! 2.60 eA-3 Q113 0.603 0.452 0.210 ! 1.98 eA-3 Q114 0.188 0.155 0.429 ! 1.88 eA-3 Q115 0.599 0.483 0.127 ! 1.78 eA-3 Q116 0.424 0.518 0.115 ! 1.71 eA-3 Q117 0.126 0.200 0.438 ! 1.60 eA-3 Q118 0.377 0.434 0.158 ! 1.59 eA-3 Q119 0.964 0.997 0.271 ! 1.58 eA-3 Q120 0.871 0.398 0.280 ! 1.45 eA-3 Q121 0.954 0.593 0.113 ! 1.40 eA-3 Q122 0.141 0.818 0.415 ! 1.35 eA-3 Q123 0.911 0.634 0.044 ! 1.34 eA-3 Q124 0.049 0.988 0.281 ! 1.26 eA-3 Q125 0.110 0.482 0.060 ! 1.21 eA-3 Q126 0.952 0.894 0.149 ! 1.20 eA-3 Q127 0.151 0.507 0.487 ! 1.15 eA-3 Q128 0.819 1.001 0.267 ! 1.15 eA-3 Q129 0.097 0.786 0.350 ! 1.15 eA-3 Q130 0.941 0.730 0.049 ! 1.14 eA-3 Q131 0.927 0.445 0.283 ! 1.12 eA-3 Q132 0.424 0.495 0.204 ! 1.11 eA-3 Q133 0.484 0.408 0.278 ! 1.08 eA-3 Q134 0.749 0.764 0.239 ! 1.08 eA-3 Q135 0.531 0.658 0.342 ! 1.08 eA-3 Q136 0.378 0.452 0.072 ! 1.08 eA-3 Q137 0.137 0.385 0.202 ! 1.08 eA-3 Q138 0.917 0.450 0.187 ! 1.05 eA-3 Q139 0.878 0.599 0.253 ! 1.05 eA-3 Q140 0.131 0.412 0.049 ! 1.04 eA-3 Q141 0.330 0.093 0.254 ! 1.04 eA-3 Q142 0.142 0.366 0.138 ! 1.02 eA-3 Q143 0.564 0.309 0.474 ! 1.02 eA-3 Q144 0.365 0.723 0.454 ! 1.00 eA-3 C145 0.250 0.826 0.166 ! 0.99 eA-3 Q146 0.864 0.222 0.454 ! 0.99 eA-3 C147 0.840 0.025 0.038 ! 0.98 eA-3 Q148 0.636 0.315 0.377 ! 0.98 eA-3 Q149 0.395 0.412 0.421 ! 0.96 eA-3 Q150 0.909 0.554 0.291 ! 0.95 eA-3 Q151 0.907 0.309 0.300 ! 0.95 eA-3 Q152 0.159 0.623 0.282 ! 0.94 eA-3 Q153 0.036 0.879 0.169 ! 0.94 eA-3 Q154 0.491 0.883 0.436 ! 0.93 eA-3 Q155 0.529 0.655 0.436 ! 0.93 eA-3 Q156 0.283 0.875 0.428 ! 0.93 eA-3 Q157 0.338 0.452 0.347 ! 0.92 eA-3 Q158 0.800 0.937 0.205 ! 0.89 eA-3 Q159 0.452 0.362 0.502 ! 0.89 eA-3 Q160 0.501 0.097 0.243 ! 0.88 eA-3 C161 0.687 0.665 0.107 ! 0.87 eA-3 Q162 0.580 0.753 0.364 ! 0.87 eA-3 Q163 0.342 0.516 0.036 ! 0.86 eA-3 Q164 0.183 0.325 0.496 ! 0.84 eA-3 Q165 0.961 0.125 0.394 ! 0.84 eA-3 Q166 0.651 0.882 0.144 ! 0.83 eA-3 Q167 0.938 0.860 0.375 ! 0.83 eA-3 Q168 0.761 0.892 0.179 ! 0.83 eA-3 Q169 0.327 0.408 0.504 ! 0.81 eA-3 Q170 0.094 0.667 0.433 ! 0.81 eA-3 Q171 0.359 0.539 0.067 ! 0.80 eA-3 Q172 0.187 0.973 0.283 ! 0.80 eA-3 C173 0.690 0.240 0.048 ! 0.80 eA-3 Q174 0.578 0.342 0.423 ! 0.80 eA-3 Q175 0.996 0.129 0.190 ! 0.79 eA-3 Q176 0.500 0.154 0.242 ! 0.78 eA-3 Q177 0.456 0.687 0.330 ! 0.78 eA-3 Q178 0.126 0.230 0.298 ! 0.77 eA-3 Q179 0.035 0.125 0.024 ! 0.76 eA-3 Q180 0.319 0.449 0.187 ! 0.76 eA-3 Q181 0.842 0.217 0.374 ! 0.76 eA-3 Q182 0.648 0.353 0.253 ! 0.75 eA-3 Q183 0.874 0.311 0.497 ! 0.75 eA-3 Q184 0.122 0.327 0.491 ! 0.75 eA-3 Q185 0.814 0.948 0.408 ! 0.75 eA-3 Q186 0.845 0.721 0.336 ! 0.74 eA-3 Q187 0.500 0.500 0.000 ! 0.73 eA-3 Q188 0.202 0.018 0.362 ! 0.72 eA-3 C189 0.218 0.955 0.113 ! 0.72 eA-3 Q190 0.199 0.516 0.270 ! 0.72 eA-3 Q191 0.515 0.447 0.069 ! 0.70 eA-3 Q192 0.387 0.041 0.265 ! 0.70 eA-3 Q193 0.523 0.475 0.045 ! 0.70 eA-3 Q194 0.670 0.115 0.309 ! 0.70 eA-3 Q195 0.298 0.095 0.488 ! 0.69 eA-3 Q196 0.849 0.475 0.217 ! 0.69 eA-3 Q197 0.841 0.424 0.410 ! 0.69 eA-3 Q198 0.079 0.297 0.115 ! 0.68 eA-3 Q199 0.305 0.562 0.267 ! 0.68 eA-3 ) ; _shelx_fab_checksum 36736 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 Zn2 Zn 0.00771(2) -0.00329(2) 0.27746(2) 0.00738(7) Uani 1 1 d . . . . . Zn1 Zn 0.0000 0.0000 0.5000 0.00889(9) Uani 1 2 d S . P . . Zn3 Zn 0.15828(2) 0.18315(2) 0.42846(2) 0.00794(7) Uani 1 1 d . . . . . Zn4 Zn 0.87961(2) 0.19542(2) 0.61903(2) 0.00794(7) Uani 1 1 d . . . . . O1 O 0.01415(14) 0.09941(12) 0.39904(12) 0.0077(3) Uani 1 1 d D . . . . H1A H -0.0424(17) 0.1355(18) 0.390(2) 0.012 Uiso 1 1 d D U . . . O11 O 0.99362(14) 0.10369(12) 0.61122(12) 0.0083(3) Uani 1 1 d D . . . . H11A H 1.0547(15) 0.1416(17) 0.620(2) 0.012 Uiso 1 1 d D U . . . O4 O 0.29791(14) 0.12693(13) 0.51090(13) 0.0119(3) Uani 1 1 d . . . . . O3 O 0.16028(15) 0.22759(13) 0.29609(12) 0.0124(4) Uani 1 1 d . . . . . O5 O 0.19517(14) 0.01700(13) 0.57376(12) 0.0113(3) Uani 1 1 d . . . . . O2 O 0.03089(15) 0.11079(12) 0.19281(12) 0.0120(3) Uani 1 1 d . . . . . O12 O 0.86865(15) 0.32148(13) 0.55242(13) 0.0144(4) Uani 1 1 d . . . . . O15 O 0.83348(15) 0.74252(13) 0.35891(13) 0.0142(4) Uani 1 1 d . . . . . O10 O -0.05017(15) 0.25400(13) -0.23760(12) 0.0130(4) Uani 1 1 d . . . . . O8 O 0.80752(14) 0.00079(13) 0.67686(14) 0.0148(4) Uani 1 1 d . . . . . O14 O 0.84799(15) 0.68301(13) 0.50943(13) 0.0138(4) Uani 1 1 d . . . . . O13 O 0.84686(15) 0.21985(13) 0.41569(14) 0.0160(4) Uani 1 1 d . . . . . O6 O -0.17625(15) -0.00638(14) 0.22838(14) 0.0172(4) Uani 1 1 d . . . . . O9 O 0.00305(16) 0.11122(13) -0.16575(13) 0.0160(4) Uani 1 1 d . . . . . O7 O 0.72482(14) 0.13693(13) 0.61349(13) 0.0130(4) Uani 1 1 d . . . . . N1 N 0.51935(19) 0.65763(17) 0.46852(18) 0.0192(5) Uani 1 1 d . . . . . C17 C 0.8623(2) 0.30440(18) 0.45903(19) 0.0119(5) Uani 1 1 d . . . . . C1 C 0.0940(2) 0.19140(18) 0.21088(17) 0.0098(5) Uani 1 1 d . . . . . C24 C 0.8458(2) 0.67276(18) 0.41680(18) 0.0108(5) Uani 1 1 d . . . . . C8 C -0.0065(2) 0.20326(18) -0.16286(18) 0.0115(5) Uani 1 1 d . . . . . C22 C 0.8600(2) 0.57025(18) 0.37871(18) 0.0109(5) Uani 1 1 d . . . . . C18 C 0.8709(2) 0.39383(18) 0.40040(18) 0.0107(5) Uani 1 1 d . . . . . C23 C 0.8577(2) 0.48889(18) 0.43668(18) 0.0106(5) Uani 1 1 d . . . . . H23 H 0.8469 0.4984 0.5013 0.013 Uiso 1 1 calc R U . . . C4 C 0.0356(2) 0.25802(18) -0.06001(18) 0.0105(5) Uani 1 1 d . . . . . C3 C 0.0522(2) 0.20357(18) 0.02488(18) 0.0102(5) Uani 1 1 d . . . . . H3 H 0.0391 0.1330 0.0170 0.012 Uiso 1 1 calc R U . . . C2 C 0.0880(2) 0.25183(18) 0.12182(18) 0.0107(5) Uani 1 1 d . . . . . C19 C 0.8913(2) 0.38034(19) 0.30720(19) 0.0155(5) Uani 1 1 d . . . . . H19 H 0.9015 0.3158 0.2826 0.019 Uiso 1 1 calc R U . . . C7 C 0.1112(2) 0.35488(19) 0.13313(18) 0.0137(5) Uani 1 1 d . . . . . H7 H 0.1378 0.3878 0.1989 0.016 Uiso 1 1 calc R U . . . C9 C 0.2883(2) 0.05462(18) 0.56415(17) 0.0101(5) Uani 1 1 d . . . . . C5 C 0.0556(2) 0.36171(18) -0.04813(18) 0.0132(5) Uani 1 1 d . . . . . H5 H 0.0420 0.3995 -0.1060 0.016 Uiso 1 1 calc R U . . . C10 C 0.4001(2) 0.01142(18) 0.61927(17) 0.0096(5) Uani 1 1 d . . . . . C21 C 0.8789(2) 0.55603(19) 0.28498(19) 0.0158(5) Uani 1 1 d . . . . . H21 H 0.8797 0.6109 0.2447 0.019 Uiso 1 1 calc R U . . . C6 C 0.0956(2) 0.40967(19) 0.04858(19) 0.0172(5) Uani 1 1 d . . . . . H6 H 0.1122 0.4799 0.0566 0.021 Uiso 1 1 calc R U . . . C15 C 0.5055(2) 0.05156(18) 0.61081(17) 0.0099(5) Uani 1 1 d . . . . . H15 H 0.5071 0.1079 0.5725 0.012 Uiso 1 1 calc R U . . . C16 C 0.7222(2) 0.05131(18) 0.64904(17) 0.0103(5) Uani 1 1 d . . . . . C29 C 0.5138(2) 0.6073(2) 0.6597(2) 0.0185(6) Uani 1 1 d . . . . . C20 C 0.8964(2) 0.4618(2) 0.2503(2) 0.0196(6) Uani 1 1 d . . . . . H20 H 0.9120 0.4530 0.1876 0.024 Uiso 1 1 calc R U . . . C26 C 0.6045(2) 0.6068(2) 0.5271(2) 0.0223(6) Uani 1 1 d . . . . . H26 H 0.6660 0.5885 0.5026 0.027 Uiso 1 1 calc R U . . . C14 C 0.6083(2) 0.00945(18) 0.65830(18) 0.0101(5) Uani 1 1 d . . . . . C31 C 0.5096(2) 0.5782(2) 0.7596(2) 0.0197(6) Uani 1 1 d . . . . . C28 C 0.6032(2) 0.5816(2) 0.6208(2) 0.0230(6) Uani 1 1 d . . . . . H28 H 0.6641 0.5459 0.6605 0.028 Uiso 1 1 calc R U . . . C11 C 0.3977(2) -0.07126(19) 0.67581(19) 0.0139(5) Uani 1 1 d . . . . . H11 H 0.3260 -0.0995 0.6810 0.017 Uiso 1 1 calc R U . . . C34 C 0.5017(2) 0.5163(2) 0.9502(2) 0.0209(6) Uani 1 1 d . . . . . C13 C 0.6056(2) -0.07303(19) 0.71472(19) 0.0145(5) Uani 1 1 d . . . . . H13 H 0.6753 -0.1026 0.7465 0.017 Uiso 1 1 calc R U . . . C12 C 0.5011(2) -0.11193(19) 0.7245(2) 0.0159(5) Uani 1 1 d . . . . . H12 H 0.5000 -0.1668 0.7647 0.019 Uiso 1 1 calc R U . . . C30 C 0.4287(2) 0.6614(2) 0.5969(2) 0.0233(6) Uani 1 1 d . . . . . H30 H 0.3671 0.6822 0.6201 0.028 Uiso 1 1 calc R U . . . C25 C 0.4325(2) 0.6851(2) 0.5026(2) 0.0239(6) Uani 1 1 d . . . . . H25 H 0.3733 0.7212 0.4613 0.029 Uiso 1 1 calc R U . . . C27 C 0.5234(3) 0.6831(2) 0.3669(2) 0.0235(6) Uani 1 1 d . . . . . H27A H 0.5921 0.6575 0.3546 0.035 Uiso 1 1 calc R U . . . H27B H 0.4532 0.6531 0.3153 0.035 Uiso 1 1 calc R U . . . H27C H 0.5274 0.7556 0.3637 0.035 Uiso 1 1 calc R U . . . C35 C 0.5943(3) 0.5028(3) 0.9152(3) 0.0406(9) Uani 1 1 d . . . . . H35 H 0.6582 0.4714 0.9564 0.049 Uiso 1 1 calc R U . . . C36 C 0.5989(3) 0.5324(3) 0.8233(3) 0.0389(9) Uani 1 1 d . . . . . H36 H 0.6656 0.5211 0.8032 0.047 Uiso 1 1 calc R U . . . C32 C 0.4150(3) 0.5898(4) 0.7930(3) 0.0704(17) Uani 1 1 d . . . . . H32 H 0.3499 0.6190 0.7508 0.084 Uiso 1 1 calc R U . . . C33 C 0.4116(3) 0.5601(4) 0.8861(3) 0.0726(17) Uani 1 1 d . . . . . H33 H 0.3447 0.5704 0.9062 0.087 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn2 0.00933(13) 0.00641(13) 0.00683(13) 0.00106(10) 0.00322(10) -0.00026(10) Zn1 0.01357(19) 0.00710(19) 0.00772(18) 0.00120(14) 0.00580(15) 0.00039(15) Zn3 0.00915(13) 0.00725(14) 0.00710(13) 0.00162(10) 0.00215(10) -0.00082(10) Zn4 0.00861(13) 0.00732(14) 0.00863(13) 0.00215(10) 0.00345(10) 0.00105(10) O1 0.0078(8) 0.0075(8) 0.0081(8) 0.0011(6) 0.0027(6) 0.0013(6) O11 0.0091(8) 0.0074(8) 0.0092(8) 0.0004(6) 0.0043(6) -0.0010(6) O4 0.0094(8) 0.0127(9) 0.0134(8) 0.0044(7) 0.0029(7) 0.0000(7) O3 0.0170(9) 0.0117(9) 0.0081(8) 0.0020(7) 0.0035(7) -0.0015(7) O5 0.0070(8) 0.0141(9) 0.0132(8) 0.0021(7) 0.0035(7) -0.0003(7) O2 0.0153(9) 0.0099(9) 0.0107(8) 0.0030(7) 0.0038(7) -0.0005(7) O12 0.0188(9) 0.0107(9) 0.0142(9) 0.0055(7) 0.0050(7) 0.0024(7) O15 0.0174(9) 0.0081(9) 0.0170(9) 0.0031(7) 0.0054(7) -0.0014(7) O10 0.0174(9) 0.0131(9) 0.0079(8) 0.0008(7) 0.0027(7) 0.0019(7) O8 0.0088(8) 0.0137(9) 0.0235(10) 0.0053(7) 0.0066(7) 0.0026(7) O14 0.0207(9) 0.0090(9) 0.0122(8) -0.0001(7) 0.0061(7) -0.0001(7) O13 0.0152(9) 0.0082(9) 0.0247(10) 0.0008(7) 0.0062(8) 0.0011(7) O6 0.0107(9) 0.0199(10) 0.0205(9) 0.0056(8) 0.0038(7) -0.0002(7) O9 0.0294(10) 0.0091(9) 0.0100(8) -0.0002(7) 0.0072(8) 0.0001(7) O7 0.0092(8) 0.0123(9) 0.0183(9) 0.0055(7) 0.0047(7) 0.0003(7) N1 0.0148(11) 0.0140(11) 0.0259(12) -0.0020(9) 0.0037(9) -0.0061(9) C17 0.0061(11) 0.0107(12) 0.0186(13) 0.0031(10) 0.0030(9) 0.0006(9) C1 0.0115(11) 0.0107(12) 0.0089(11) 0.0020(9) 0.0049(9) 0.0026(9) C24 0.0086(11) 0.0100(12) 0.0145(12) 0.0020(9) 0.0049(9) -0.0016(9) C8 0.0123(12) 0.0132(12) 0.0114(12) 0.0018(9) 0.0075(9) -0.0015(9) C22 0.0112(11) 0.0100(12) 0.0116(11) 0.0002(9) 0.0044(9) -0.0021(9) C18 0.0090(11) 0.0100(12) 0.0128(12) 0.0020(9) 0.0029(9) 0.0003(9) C23 0.0095(11) 0.0121(12) 0.0104(11) 0.0027(9) 0.0032(9) 0.0009(9) C4 0.0105(11) 0.0108(12) 0.0107(11) 0.0026(9) 0.0038(9) 0.0003(9) C3 0.0126(11) 0.0067(11) 0.0121(11) 0.0009(9) 0.0050(9) 0.0002(9) C2 0.0120(11) 0.0116(12) 0.0091(11) 0.0016(9) 0.0040(9) 0.0005(9) C19 0.0202(13) 0.0111(12) 0.0182(13) -0.0007(10) 0.0105(11) 0.0014(10) C7 0.0194(13) 0.0120(12) 0.0094(11) -0.0007(9) 0.0044(10) -0.0007(10) C9 0.0117(11) 0.0088(12) 0.0099(11) -0.0025(9) 0.0043(9) 0.0001(9) C5 0.0221(13) 0.0110(12) 0.0084(11) 0.0048(9) 0.0067(10) 0.0022(10) C10 0.0085(11) 0.0099(12) 0.0100(11) 0.0010(9) 0.0021(9) 0.0012(9) C21 0.0231(14) 0.0114(13) 0.0160(13) 0.0038(10) 0.0109(11) -0.0017(10) C6 0.0272(14) 0.0089(12) 0.0153(13) 0.0010(10) 0.0066(11) -0.0002(10) C15 0.0119(11) 0.0087(12) 0.0093(11) 0.0004(9) 0.0038(9) -0.0009(9) C16 0.0098(11) 0.0116(12) 0.0082(11) -0.0023(9) 0.0017(9) -0.0010(9) C29 0.0115(12) 0.0170(14) 0.0250(14) -0.0045(11) 0.0042(10) -0.0027(10) C20 0.0284(15) 0.0162(14) 0.0199(13) -0.0006(11) 0.0167(12) -0.0008(11) C26 0.0118(13) 0.0236(15) 0.0309(16) -0.0013(12) 0.0067(11) -0.0012(11) C14 0.0100(11) 0.0101(12) 0.0106(11) -0.0006(9) 0.0041(9) 0.0004(9) C31 0.0117(12) 0.0220(15) 0.0231(14) -0.0062(11) 0.0032(11) 0.0003(11) C28 0.0137(13) 0.0252(16) 0.0284(15) 0.0001(12) 0.0038(11) 0.0029(11) C11 0.0105(12) 0.0132(13) 0.0187(13) 0.0042(10) 0.0055(10) -0.0011(9) C34 0.0155(13) 0.0248(15) 0.0217(14) -0.0028(12) 0.0056(11) 0.0003(11) C13 0.0107(12) 0.0142(13) 0.0182(13) 0.0049(10) 0.0033(10) 0.0023(10) C12 0.0132(12) 0.0142(13) 0.0210(13) 0.0087(10) 0.0050(10) 0.0009(10) C30 0.0176(14) 0.0232(15) 0.0296(16) -0.0003(12) 0.0078(12) 0.0039(11) C25 0.0160(13) 0.0202(15) 0.0341(16) 0.0008(12) 0.0053(12) 0.0042(11) C27 0.0229(15) 0.0179(14) 0.0279(15) 0.0015(12) 0.0063(12) -0.0040(11) C35 0.0338(19) 0.055(2) 0.045(2) 0.0266(18) 0.0217(16) 0.0316(17) C36 0.0320(18) 0.053(2) 0.046(2) 0.0238(18) 0.0258(16) 0.0272(17) C32 0.030(2) 0.160(5) 0.036(2) 0.042(3) 0.0182(17) 0.054(3) C33 0.028(2) 0.170(5) 0.036(2) 0.043(3) 0.0204(17) 0.052(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' O O 0.0106 0.0060 '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' Zn Zn 0.2839 1.4301 '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 O2 Zn2 O9 94.07(7) . 2 ? O2 Zn2 O11 168.76(7) . 2_656 ? O9 Zn2 O11 95.04(7) 2 2_656 ? O2 Zn2 O1 90.35(6) . . ? O9 Zn2 O1 175.49(7) 2 . ? O11 Zn2 O1 80.67(6) 2_656 . ? O2 Zn2 O6 94.74(7) . . ? O9 Zn2 O6 88.96(7) 2 . ? O11 Zn2 O6 91.99(7) 2_656 . ? O1 Zn2 O6 89.78(7) . . ? O2 Zn2 O8 84.55(7) . 2_656 ? O9 Zn2 O8 89.93(7) 2 2_656 ? O11 Zn2 O8 88.89(6) 2_656 2_656 ? O1 Zn2 O8 91.38(7) . 2_656 ? O6 Zn2 O8 178.64(7) . 2_656 ? O2 Zn2 Zn1 130.23(5) . . ? O9 Zn2 Zn1 135.69(5) 2 . ? O11 Zn2 Zn1 40.89(4) 2_656 . ? O1 Zn2 Zn1 39.93(4) . . ? O6 Zn2 Zn1 88.46(5) . . ? O8 Zn2 Zn1 92.88(5) 2_656 . ? O1 Zn1 O1 180.0 2_556 . ? O1 Zn1 O11 95.96(6) 2_556 2_656 ? O1 Zn1 O11 84.04(6) . 2_656 ? O1 Zn1 O11 84.04(6) 2_556 1_455 ? O1 Zn1 O11 95.96(6) . 1_455 ? O11 Zn1 O11 180.0 2_656 1_455 ? O1 Zn1 O5 89.64(6) 2_556 . ? O1 Zn1 O5 90.35(6) . . ? O11 Zn1 O5 94.25(6) 2_656 . ? O11 Zn1 O5 85.75(6) 1_455 . ? O1 Zn1 O5 90.35(6) 2_556 2_556 ? O1 Zn1 O5 89.65(6) . 2_556 ? O11 Zn1 O5 85.75(6) 2_656 2_556 ? O11 Zn1 O5 94.25(6) 1_455 2_556 ? O5 Zn1 O5 180.00(9) . 2_556 ? O1 Zn1 Zn2 42.14(5) 2_556 2_556 ? O1 Zn1 Zn2 137.86(5) . 2_556 ? O11 Zn1 Zn2 137.94(5) 2_656 2_556 ? O11 Zn1 Zn2 42.06(5) 1_455 2_556 ? O5 Zn1 Zn2 84.05(4) . 2_556 ? O5 Zn1 Zn2 95.95(4) 2_556 2_556 ? O1 Zn1 Zn2 137.86(5) 2_556 . ? O1 Zn1 Zn2 42.14(5) . . ? O11 Zn1 Zn2 42.06(5) 2_656 . ? O11 Zn1 Zn2 137.94(5) 1_455 . ? O5 Zn1 Zn2 95.95(4) . . ? O5 Zn1 Zn2 84.05(4) 2_556 . ? Zn2 Zn1 Zn2 180.0 2_556 . ? O1 Zn3 O4 116.10(7) . . ? O1 Zn3 O3 104.46(7) . . ? O4 Zn3 O3 117.02(7) . . ? O1 Zn3 O14 113.57(7) . 2_666 ? O4 Zn3 O14 107.90(7) . 2_666 ? O3 Zn3 O14 96.25(7) . 2_666 ? O11 Zn4 O7 116.93(7) . . ? O11 Zn4 O12 121.87(7) . . ? O7 Zn4 O12 110.92(7) . . ? O11 Zn4 O10 100.44(7) . 1_656 ? O7 Zn4 O10 104.76(7) . 1_656 ? O12 Zn4 O10 97.32(7) . 1_656 ? Zn3 O1 Zn1 118.08(8) . . ? Zn3 O1 Zn2 107.21(7) . . ? Zn1 O1 Zn2 97.93(7) . . ? Zn3 O1 H1A 109.7(19) . . ? Zn1 O1 H1A 107.7(19) . . ? Zn2 O1 H1A 116.1(19) . . ? Zn4 O11 Zn1 132.41(8) . 1_655 ? Zn4 O11 Zn2 104.77(7) . 2_656 ? Zn1 O11 Zn2 97.05(7) 1_655 2_656 ? Zn4 O11 H11A 103.2(19) . . ? Zn1 O11 H11A 103.1(19) 1_655 . ? Zn2 O11 H11A 117.7(19) 2_656 . ? C9 O4 Zn3 119.63(15) . . ? C1 O3 Zn3 125.55(16) . . ? C9 O5 Zn1 143.25(16) . . ? C1 O2 Zn2 134.37(15) . . ? C17 O12 Zn4 109.53(15) . . ? C8 O10 Zn4 123.99(16) . 1_454 ? C16 O8 Zn2 145.51(17) . 2_656 ? C24 O14 Zn3 119.92(16) . 2_666 ? C8 O9 Zn2 135.01(16) . 2 ? C16 O7 Zn4 115.58(15) . . ? C25 N1 C26 120.2(3) . . ? C25 N1 C27 120.5(2) . . ? C26 N1 C27 119.4(2) . . ? O13 C17 O12 123.8(2) . . ? O13 C17 C18 119.6(2) . . ? O12 C17 C18 116.6(2) . . ? O2 C1 O3 127.1(2) . . ? O2 C1 C2 116.1(2) . . ? O3 C1 C2 116.7(2) . . ? O15 C24 O14 123.9(2) . . ? O15 C24 C22 119.9(2) . . ? O14 C24 C22 116.1(2) . . ? O9 C8 O10 126.5(2) . . ? O9 C8 C4 116.5(2) . . ? O10 C8 C4 117.0(2) . . ? C23 C22 C21 119.4(2) . . ? C23 C22 C24 121.0(2) . . ? C21 C22 C24 119.6(2) . . ? C23 C18 C19 119.8(2) . . ? C23 C18 C17 121.3(2) . . ? C19 C18 C17 118.8(2) . . ? C18 C23 C22 120.4(2) . . ? C18 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C3 C4 C5 119.6(2) . . ? C3 C4 C8 118.6(2) . . ? C5 C4 C8 121.8(2) . . ? C4 C3 C2 120.4(2) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C7 C2 C3 119.6(2) . . ? C7 C2 C1 121.6(2) . . ? C3 C2 C1 118.8(2) . . ? C20 C19 C18 119.8(2) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C6 C7 C2 120.2(2) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? O5 C9 O4 125.8(2) . . ? O5 C9 C10 118.4(2) . . ? O4 C9 C10 115.8(2) . . ? C6 C5 C4 120.0(2) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C15 C10 C11 119.9(2) . . ? C15 C10 C9 120.1(2) . . ? C11 C10 C9 120.0(2) . . ? C20 C21 C22 120.2(2) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C7 C6 C5 120.0(2) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C14 C15 C10 120.3(2) . . ? C14 C15 H15 119.9 . . ? C10 C15 H15 119.9 . . ? O8 C16 O7 124.6(2) . . ? O8 C16 C14 118.0(2) . . ? O7 C16 C14 117.4(2) . . ? C30 C29 C28 115.6(3) . . ? C30 C29 C31 122.5(2) . . ? C28 C29 C31 121.8(2) . . ? C21 C20 C19 120.2(2) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? N1 C26 C28 121.0(3) . . ? N1 C26 H26 119.5 . . ? C28 C26 H26 119.5 . . ? C15 C14 C13 119.6(2) . . ? C15 C14 C16 120.8(2) . . ? C13 C14 C16 119.5(2) . . ? C36 C31 C32 115.7(3) . . ? C36 C31 C29 121.4(3) . . ? C32 C31 C29 122.8(3) . . ? C26 C28 C29 121.2(3) . . ? C26 C28 H28 119.4 . . ? C29 C28 H28 119.4 . . ? C12 C11 C10 119.5(2) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C35 C34 C33 115.5(3) . . ? C35 C34 C34 122.2(3) . 2_667 ? C33 C34 C34 122.3(3) . 2_667 ? C12 C13 C14 120.1(2) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C13 C12 C11 120.6(2) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C25 C30 C29 121.5(3) . . ? C25 C30 H30 119.3 . . ? C29 C30 H30 119.3 . . ? N1 C25 C30 120.5(3) . . ? N1 C25 H25 119.8 . . ? C30 C25 H25 119.8 . . ? N1 C27 H27A 109.5 . . ? N1 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? N1 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C34 C35 C36 123.0(3) . . ? C34 C35 H35 118.5 . . ? C36 C35 H35 118.5 . . ? C35 C36 C31 121.7(3) . . ? C35 C36 H36 119.1 . . ? C31 C36 H36 119.1 . . ? C31 C32 C33 122.0(3) . . ? C31 C32 H32 119.0 . . ? C33 C32 H32 119.0 . . ? C34 C33 C32 122.0(3) . . ? C34 C33 H33 119.0 . . ? C32 C33 H33 119.0 . . ? 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 Zn2 O2 2.0354(17) . ? Zn2 O9 2.0465(17) 2 ? Zn2 O11 2.1057(16) 2_656 ? Zn2 O1 2.1134(16) . ? Zn2 O6 2.1218(17) . ? Zn2 O8 2.1321(17) 2_656 ? Zn2 Zn1 3.1196(4) . ? Zn1 O1 2.0214(16) 2_556 ? Zn1 O1 2.0215(16) . ? Zn1 O11 2.0577(16) 2_656 ? Zn1 O11 2.0577(16) 1_455 ? Zn1 O5 2.2669(16) . ? Zn1 O5 2.2669(16) 2_556 ? Zn1 Zn2 3.1195(4) 2_556 ? Zn3 O1 1.9406(16) . ? Zn3 O4 1.9552(16) . ? Zn3 O3 1.9672(17) . ? Zn3 O14 1.9803(17) 2_666 ? Zn4 O11 1.9362(16) . ? Zn4 O7 1.9659(17) . ? Zn4 O12 1.9663(17) . ? Zn4 O10 2.0144(17) 1_656 ? O1 H1A 0.848(10) . ? O11 Zn1 2.0577(16) 1_655 ? O11 Zn2 2.1057(16) 2_656 ? O11 H11A 0.846(10) . ? O4 C9 1.272(3) . ? O3 C1 1.267(3) . ? O5 C9 1.254(3) . ? O2 C1 1.258(3) . ? O12 C17 1.285(3) . ? O15 C24 1.253(3) . ? O10 C8 1.268(3) . ? O10 Zn4 2.0143(17) 1_454 ? O8 C16 1.247(3) . ? O8 Zn2 2.1321(17) 2_656 ? O14 C24 1.280(3) . ? O14 Zn3 1.9803(17) 2_666 ? O13 C17 1.240(3) . ? O9 C8 1.254(3) . ? O9 Zn2 2.0465(17) 2 ? O7 C16 1.279(3) . ? N1 C25 1.343(4) . ? N1 C26 1.352(4) . ? N1 C27 1.483(4) . ? C17 C18 1.502(3) . ? C1 C2 1.499(3) . ? C24 C22 1.496(3) . ? C8 C4 1.503(3) . ? C22 C23 1.395(3) . ? C22 C21 1.395(3) . ? C18 C23 1.393(3) . ? C18 C19 1.395(3) . ? C23 H23 0.9500 . ? C4 C3 1.388(3) . ? C4 C5 1.398(3) . ? C3 C2 1.398(3) . ? C3 H3 0.9500 . ? C2 C7 1.392(3) . ? C19 C20 1.393(4) . ? C19 H19 0.9500 . ? C7 C6 1.388(3) . ? C7 H7 0.9500 . ? C9 C10 1.509(3) . ? C5 C6 1.394(3) . ? C5 H5 0.9500 . ? C10 C15 1.396(3) . ? C10 C11 1.397(3) . ? C21 C20 1.390(4) . ? C21 H21 0.9500 . ? C6 H6 0.9500 . ? C15 C14 1.393(3) . ? C15 H15 0.9500 . ? C16 C14 1.501(3) . ? C29 C30 1.402(4) . ? C29 C28 1.404(4) . ? C29 C31 1.474(4) . ? C20 H20 0.9500 . ? C26 C28 1.366(4) . ? C26 H26 0.9500 . ? C14 C13 1.395(3) . ? C31 C36 1.376(4) . ? C31 C32 1.376(4) . ? C28 H28 0.9500 . ? C11 C12 1.392(3) . ? C11 H11 0.9500 . ? C34 C35 1.369(4) . ? C34 C33 1.371(4) . ? C34 C34 1.484(6) 2_667 ? C13 C12 1.386(3) . ? C13 H13 0.9500 . ? C12 H12 0.9500 . ? C30 C25 1.377(4) . ? C30 H30 0.9500 . ? C25 H25 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C35 C36 1.371(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C32 C33 1.383(5) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ?