#------------------------------------------------------------------------------ #$Date: 2024-06-18 04:43:06 +0300 (Tue, 18 Jun 2024) $ #$Revision: 292439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571934.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_1571934 loop_ _publ_author_name 'Duan, Tainan' 'Wang, Jia' 'Zuo, Xiaochan' 'Bi, Xingqi' 'Zhong, Cheng' 'Li, Yulu' 'Long, Yuhong' 'Tu, Kaihuai' 'Zhang, Weichao' 'Yang, Ke' 'Zhou, Huiqiong' 'Wan, Xiangjian' 'Zhao, Yan' 'Kan, Bin' 'Chen, Yongsheng' _publ_section_title ; Anti-Correlation Effect of Alkyl Chain Size on Photovoltaic Performance in Centrally Extended Non-Fullerene Acceptors ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D4MH00699B _journal_year 2024 _chemical_formula_sum 'C96 H102 F4 N12 O2 S6' _chemical_formula_weight 1724.25 _chemical_name_systematic CH-HP _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/2 _audit_update_record ; 2023-12-25 deposited with the CCDC. 2024-06-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.449(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.6737(13) _cell_length_b 21.4410(15) _cell_length_c 25.9830(19) _cell_measurement_temperature 150(2) _cell_volume 10987.4(13) _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0946 _diffrn_reflns_av_unetI/netI 0.0549 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 66728 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 58.929 _diffrn_reflns_theta_max 58.929 _diffrn_reflns_theta_min 2.408 _exptl_absorpt_coefficient_mu 1.572 _exptl_absorpt_correction_T_max 0.7520 _exptl_absorpt_correction_T_min 0.5073 _exptl_absorpt_correction_type multi-scan _exptl_crystal_density_diffrn 1.042 _exptl_crystal_F_000 3640 _refine_diff_density_max 0.729 _refine_diff_density_min -0.470 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1058 _refine_ls_number_reflns 15746 _refine_ls_number_restraints 1222 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.2641 _refine_ls_R_factor_gt 0.1561 _refine_ls_shift/su_max 0.026 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3549 _refine_ls_wR_factor_ref 0.4147 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4933 _reflns_number_total 15746 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4mh00699b2.cif _cod_data_source_block cu_20231224_fd_hp_cn_0m_sq_sq _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1571934 _shelx_shelxl_version_number 2019/2 _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 ; REM Best SHELXD solution FINAL CC 72.35 REM Fragments: 59 10 3 2 1 1 1 1 1 1 1 1 1 REM TITL cu_20231224_FD_HP_CN_0m in P2(1)/n cu_20231224_fd_hp_cn_0m_sq_sq.res created by SHELXL-2019/2 at 15:46:42 on 25-Dec-2023 CELL 1.54178 20.67370 21.44100 25.98300 90.0000 107.4486 90.0000 ZERR 4.00000 0.00130 0.00150 0.00190 0.0000 0.0042 0.0000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C F N O S H UNIT 384 16 48 8 24 408 OMIT 2 0 2 OMIT -5 0 3 OMIT 4 1 0 OMIT 0 1 3 OMIT 0 0 2 OMIT -7 1 4 OMIT 4 0 0 OMIT 2 1 7 OMIT -5 1 2 OMIT -4 1 7 DFIX 2.1 0.002 H1AA H1BA LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 5 0 233 BOND delu 0.01 0.02 shel 999 0.9 ACTA EQIV $1 1/2-x, 1/2+y, 1/2-z DFIX 2.1 0.01 H12a_$1 H10A H12a_$1 H10C PLAN 20 SIMU 0.02 0.04 2 FMAP 2 TEMP -123.150 acta ABIN WGHT 0.080000 50.000000 FVAR 0.13056 C1 1 0.271259 0.353617 0.029264 11.00000 0.11770 0.13223 = 0.19738 0.01697 0.09107 0.01038 C2 1 0.226034 0.355919 -0.024535 11.00000 0.11385 0.14395 = 0.19498 -0.00595 0.09315 -0.00039 C3 1 0.205436 0.414591 -0.052587 11.00000 0.11403 0.14270 = 0.17175 -0.01047 0.08323 0.00336 C4 1 0.228988 0.472766 -0.026547 11.00000 0.09814 0.13436 = 0.16459 -0.00455 0.07652 -0.00580 C5 1 0.272084 0.471666 0.026903 11.00000 0.10021 0.13048 = 0.16061 0.00787 0.08763 0.00460 C6 1 0.293953 0.411604 0.055421 11.00000 0.10103 0.13233 = 0.17926 0.01018 0.09337 0.00962 C7 1 0.272108 0.578012 0.028153 11.00000 0.10809 0.13248 = 0.13855 -0.00283 0.07685 0.00099 C8 1 0.230221 0.578954 -0.027721 11.00000 0.10276 0.12536 = 0.13821 -0.01067 0.06536 0.00204 C9 1 0.216509 0.636576 -0.054510 11.00000 0.11295 0.12602 = 0.12092 0.00047 0.06010 0.00218 C10 1 0.237606 0.694911 -0.027826 11.00000 0.11385 0.13169 = 0.12425 0.00089 0.06072 -0.00407 C11 1 0.272016 0.695209 0.028315 11.00000 0.11309 0.13485 = 0.12442 -0.00092 0.06479 -0.00514 C12 1 0.289137 0.635265 0.053515 11.00000 0.11150 0.13863 = 0.13289 -0.00653 0.06878 -0.00986 C13 1 0.325512 0.649924 0.109121 11.00000 0.10842 0.14396 = 0.12400 0.00884 0.06379 -0.00064 C14 1 0.327049 0.713309 0.115425 11.00000 0.11650 0.13132 = 0.12574 0.00937 0.05808 -0.00982 C15 1 0.362033 0.728318 0.169500 11.00000 0.10191 0.13409 = 0.13120 0.01256 0.05680 -0.00621 C16 1 0.387620 0.677630 0.203983 11.00000 0.09520 0.13755 = 0.13556 0.01284 0.05538 -0.01032 C17 1 0.420674 0.694708 0.255065 11.00000 0.08410 0.13764 = 0.13002 0.01886 0.04610 -0.00029 C18 1 0.428292 0.757471 0.264178 11.00000 0.08858 0.14326 = 0.13384 0.01789 0.04351 -0.00194 C19 1 0.459805 0.784123 0.313453 11.00000 0.07047 0.14418 = 0.13195 0.02070 0.03887 0.00797 AFIX 43 H19 6 0.477036 0.754107 0.341063 11.00000 -1.20000 AFIX 0 C20 1 0.472268 0.845751 0.332178 11.00000 0.08059 0.14758 = 0.13982 0.00972 0.04961 0.00035 C21 1 0.510302 0.864701 0.389338 11.00000 0.07855 0.15160 = 0.13757 0.00812 0.05588 -0.00514 C22 1 0.540369 0.826261 0.433743 11.00000 0.09502 0.16133 = 0.12472 0.01061 0.05068 -0.00200 C23 1 0.577993 0.848721 0.485756 11.00000 0.10197 0.16659 = 0.12280 0.00742 0.04074 0.00745 C24 1 0.546431 0.756159 0.429272 11.00000 0.10069 0.16026 = 0.11258 0.01752 0.03402 0.00230 C25 1 0.450282 0.903919 0.301236 11.00000 0.09221 0.14198 = 0.13765 0.00992 0.05179 -0.00283 AFIX 66 C26 1 0.471947 0.954295 0.338441 11.00000 0.08842 0.14020 = 0.14368 0.00172 0.05766 -0.00184 C27 1 0.507135 0.933544 0.389909 11.00000 0.08720 0.14437 = 0.14344 -0.00314 0.06478 -0.00754 C28 1 0.532703 0.976305 0.431223 11.00000 0.10552 0.15741 = 0.15164 -0.00643 0.06634 -0.02304 AFIX 43 H28 6 0.556753 0.962123 0.466399 11.00000 -1.20000 AFIX 65 C29 1 0.523084 1.039818 0.421071 11.00000 0.10370 0.15223 = 0.16742 -0.00691 0.06206 -0.00144 C30 1 0.487895 1.060569 0.369603 11.00000 0.10006 0.14632 = 0.17171 -0.00408 0.06802 0.00042 C31 1 0.462327 1.017808 0.328288 11.00000 0.09330 0.15114 = 0.16103 0.00152 0.05076 0.01221 AFIX 43 H31 6 0.438277 1.031991 0.293112 11.00000 -1.20000 AFIX 0 C32 1 0.177702 0.712573 -0.116111 11.00000 0.10185 0.14250 = 0.12826 0.00056 0.05955 -0.00063 C33 1 0.182829 0.648443 -0.106909 11.00000 0.09970 0.13525 = 0.12746 -0.01271 0.05132 -0.01004 C34 1 0.146308 0.735021 -0.167554 11.00000 0.08208 0.14164 = 0.13111 -0.00630 0.05084 -0.00532 C35 1 0.123238 0.679979 -0.200923 11.00000 0.08935 0.14114 = 0.13295 -0.00056 0.06290 0.00395 C36 1 0.082608 0.693911 -0.254357 11.00000 0.09981 0.14444 = 0.12223 -0.01377 0.05508 0.00162 C37 1 0.078977 0.758932 -0.263966 11.00000 0.09015 0.14645 = 0.12126 -0.01061 0.05357 -0.00143 C38 1 0.046561 0.785137 -0.313099 11.00000 0.08079 0.15701 = 0.12309 -0.00373 0.03788 0.00235 AFIX 43 H38 6 0.030009 0.754720 -0.340478 11.00000 -1.20000 AFIX 0 C39 1 0.032354 0.844959 -0.332101 11.00000 0.08025 0.15617 = 0.12687 -0.01161 0.04824 -0.00278 C40 1 -0.001497 0.866116 -0.386103 11.00000 0.08030 0.15794 = 0.12995 -0.00316 0.04643 0.00188 C41 1 0.051961 0.904671 -0.303197 11.00000 0.08649 0.16243 = 0.13985 -0.00634 0.04891 -0.00774 C42 1 -0.032255 0.827204 -0.428296 11.00000 0.10467 0.16794 = 0.13250 -0.00989 0.04209 0.00074 C43 1 -0.063031 0.851499 -0.480816 11.00000 0.10221 0.18607 = 0.13418 -0.01211 0.04741 -0.00800 C44 1 -0.035190 0.766699 -0.428616 11.00000 0.12021 0.17051 = 0.13278 -0.02454 0.03017 -0.00532 AFIX 66 C45 1 0.029551 0.954638 -0.337303 11.00000 0.06986 0.15635 = 0.14092 0.00381 0.04690 -0.00572 C46 1 0.033695 1.018334 -0.326866 11.00000 0.08856 0.16611 = 0.15722 0.00818 0.05127 0.00217 AFIX 43 H46 6 0.055297 1.033086 -0.291385 11.00000 -1.20000 AFIX 65 C47 1 0.006232 1.060445 -0.368344 11.00000 0.09776 0.15677 = 0.16784 0.00971 0.05874 0.00526 C48 1 -0.025374 1.038860 -0.420258 11.00000 0.09809 0.16110 = 0.16066 0.02120 0.06021 0.00533 C49 1 -0.029518 0.975164 -0.430696 11.00000 0.08595 0.16861 = 0.15223 0.01001 0.05653 -0.01180 AFIX 43 H49 6 -0.051120 0.960412 -0.466177 11.00000 -1.20000 AFIX 65 C50 1 -0.002056 0.933053 -0.389219 11.00000 0.07126 0.15760 = 0.14109 0.00608 0.05671 -0.00462 AFIX 0 F1 2 0.546991 1.080715 0.460576 11.00000 0.14908 0.15078 = 0.18095 -0.01646 0.07264 -0.00284 F2 2 0.483417 1.121194 0.361365 11.00000 0.14372 0.13925 = 0.20308 -0.00884 0.06205 0.00370 F3 2 0.012488 1.123000 -0.360084 11.00000 0.15052 0.16127 = 0.22231 0.00297 0.06308 -0.01508 F4 2 -0.048789 1.080591 -0.457616 11.00000 0.13176 0.19383 = 0.16753 0.04151 0.05044 0.01730 N1 3 0.335127 0.407621 0.104616 11.00000 0.12671 0.13462 = 0.18781 0.03212 0.08503 0.02806 N2 3 0.292929 0.304866 0.056731 11.00000 0.13137 0.13205 = 0.22031 0.02706 0.09364 0.02194 N3 3 0.198486 0.303494 -0.059702 11.00000 0.13157 0.14645 = 0.22080 -0.01234 0.10407 -0.00203 N4 3 0.164483 0.407188 -0.101675 11.00000 0.11905 0.14462 = 0.18584 -0.02309 0.08560 0.00067 N5 3 0.296274 0.524538 0.057143 11.00000 0.11570 0.13457 = 0.15608 0.00782 0.08073 0.00059 N6 3 0.208713 0.526349 -0.052918 11.00000 0.09958 0.13553 = 0.13718 -0.01183 0.06631 -0.00384 N7 3 0.295261 0.741650 0.067126 11.00000 0.12534 0.12235 = 0.12645 -0.00103 0.05560 -0.00965 N8 3 0.605403 0.868742 0.526669 11.00000 0.15818 0.15655 = 0.12775 0.00869 0.04013 -0.00212 N9 3 0.552423 0.705532 0.427520 11.00000 0.13035 0.16900 = 0.13970 0.01652 0.01439 0.01255 N10 3 0.214447 0.741770 -0.065982 11.00000 0.13573 0.13511 = 0.12500 0.00169 0.06709 0.00293 N11 3 -0.090442 0.868773 -0.523263 11.00000 0.11336 0.22331 = 0.13541 -0.01121 0.04307 0.01340 N12 3 -0.041043 0.711978 -0.427354 11.00000 0.16109 0.17892 = 0.11541 -0.03168 0.02954 -0.00716 O1 4 0.420002 0.909115 0.252614 11.00000 0.13521 0.15592 = 0.12817 -0.00114 0.03094 -0.00933 O2 4 0.080865 0.907219 -0.253023 11.00000 0.11951 0.14770 = 0.13872 -0.01379 0.04412 -0.01426 S1 5 0.341541 0.331381 0.114243 11.00000 0.14205 0.14828 = 0.21986 0.03743 0.08964 0.01774 S2 5 0.153231 0.333650 -0.116020 11.00000 0.14376 0.14926 = 0.21632 -0.02353 0.08074 -0.00592 S3 5 0.362976 0.607204 0.168148 11.00000 0.10859 0.13406 = 0.14168 0.01502 0.06278 0.00231 S4 5 0.384543 0.799459 0.203774 11.00000 0.10823 0.13958 = 0.13382 0.01759 0.04898 0.00097 S5 5 0.140425 0.608382 -0.167004 11.00000 0.10067 0.14393 = 0.14279 -0.01173 0.06078 0.00136 S6 5 0.122008 0.800524 -0.201933 11.00000 0.10312 0.13788 = 0.12214 -0.00520 0.04209 0.00160 DFIX 1.54 0.01 C1a c2a c2a c3a c3a c4a c4a c5a c5a c6a c6a c7a DFIX 1.54 0.01 C7a c8a c8a c9a c9a c10a DFIX 2.53 0.01 C1a c3a c2a c4a c3a c5a c4a c6a c5a c7a c6a c8a DFIX 2.53 0.01 C7a c9a c8a c10a DFIX 1.54 0.01 C2a C11a C11a C12a C12a C13a C13a C14a C14a c15a C15a C16a DFIX 2.53 0.01 C2a C12a C11a C13a C12a C14a C13a C15a C14a C16a C1A 1 0.283572 0.803716 0.070057 11.00000 0.21157 0.13220 = 0.16871 -0.01658 0.03766 0.00774 AFIX 23 H1AA 6 0.271160 0.819963 0.032697 11.00000 -1.20000 H1AB 6 0.327532 0.823054 0.089694 11.00000 -1.20000 AFIX 0 C2A 1 0.231575 0.829036 0.095209 11.00000 0.20993 0.21591 = 0.30695 -0.02531 0.04953 0.08566 AFIX 13 H2A 6 0.250350 0.820339 0.134711 11.00000 -1.20000 AFIX 0 C3A 1 0.224218 0.900400 0.090315 11.00000 0.27431 0.22757 = 0.31280 0.01213 0.05107 0.11197 AFIX 23 H3AA 6 0.217310 0.912749 0.052329 11.00000 -1.20000 H3AB 6 0.183697 0.913440 0.100394 11.00000 -1.20000 AFIX 0 C4A 1 0.286975 0.934180 0.126674 11.00000 0.30862 0.23335 = 0.29187 0.00730 0.02832 0.11506 AFIX 23 H4AA 6 0.298131 0.917033 0.163684 11.00000 -1.20000 H4AB 6 0.326100 0.926375 0.113024 11.00000 -1.20000 AFIX 0 C5A 1 0.275497 1.003788 0.128433 11.00000 0.35367 0.24888 = 0.33942 -0.00224 0.03331 0.11241 AFIX 23 H5AA 6 0.234005 1.011545 0.139000 11.00000 -1.20000 H5AB 6 0.268410 1.021583 0.091998 11.00000 -1.20000 AFIX 0 C6A 1 0.335904 1.036493 0.168582 11.00000 0.38339 0.27183 = 0.40358 0.00002 0.01949 0.07433 AFIX 23 H6AA 6 0.338701 1.023586 0.205770 11.00000 -1.20000 H6AB 6 0.378422 1.023678 0.161453 11.00000 -1.20000 AFIX 0 C7A 1 0.328551 1.107115 0.163782 11.00000 0.43514 0.28807 = 0.46996 0.00153 0.05002 0.09396 AFIX 23 H7AA 6 0.297788 1.117976 0.127699 11.00000 -1.20000 H7AB 6 0.373370 1.125999 0.167291 11.00000 -1.20000 AFIX 0 C8A 1 0.300451 1.133877 0.207056 11.00000 0.46408 0.33441 = 0.50776 -0.01062 0.06903 0.11201 AFIX 23 H8AA 6 0.298194 1.100176 0.232507 11.00000 -1.20000 H8AB 6 0.253637 1.148773 0.189724 11.00000 -1.20000 AFIX 0 C9A 1 0.342481 1.187585 0.238801 11.00000 0.46269 0.34645 = 0.50513 -0.02577 0.06919 0.10977 AFIX 23 H9AA 6 0.341431 1.223302 0.214417 11.00000 -1.20000 H9AB 6 0.390217 1.174213 0.254323 11.00000 -1.20000 AFIX 0 C10A 1 0.313058 1.207856 0.285013 11.00000 0.46870 0.33894 = 0.53725 0.00706 0.10153 0.16296 AFIX 137 H10A 6 0.348524 1.204760 0.319768 11.00000 -1.50000 H10B 6 0.275161 1.180488 0.285195 11.00000 -1.50000 H10C 6 0.297023 1.251042 0.279078 11.00000 -1.50000 AFIX 0 C11A 1 0.167801 0.789291 0.075671 11.00000 0.20064 0.26935 = 0.38688 -0.12007 0.04783 0.08289 AFIX 23 H11A 6 0.180082 0.744524 0.078168 11.00000 -1.20000 H11B 6 0.143627 0.799122 0.037511 11.00000 -1.20000 AFIX 0 C12A 1 0.121276 0.803364 0.111518 11.00000 0.21777 0.36767 = 0.48850 -0.13734 0.10609 0.05680 AFIX 23 H12A 6 0.146595 0.795788 0.149859 11.00000 -1.20000 H12B 6 0.107458 0.847746 0.107569 11.00000 -1.20000 AFIX 0 C13A 1 0.057985 0.761669 0.094962 11.00000 0.25778 0.43172 = 0.60232 -0.11450 0.07724 0.02253 AFIX 23 H13A 6 0.043057 0.752265 0.126941 11.00000 -1.20000 H13B 6 0.068905 0.721775 0.080267 11.00000 -1.20000 AFIX 0 C14A 1 0.000034 0.795427 0.051539 11.00000 0.29411 0.46871 = 0.70997 -0.08690 0.03464 0.05414 AFIX 23 H14A 6 0.012265 0.839763 0.049259 11.00000 -1.20000 H14B 6 -0.005902 0.775962 0.015867 11.00000 -1.20000 AFIX 0 C15A 1 -0.066182 0.791247 0.065844 11.00000 0.29235 0.48584 = 0.76508 -0.05959 0.04568 0.06384 AFIX 23 H15A 6 -0.056309 0.780678 0.104525 11.00000 -1.20000 H15B 6 -0.094758 0.757650 0.044443 11.00000 -1.20000 AFIX 0 C16A 1 -0.105295 0.854240 0.054129 11.00000 0.41463 0.48569 = 0.84337 -0.18163 0.05184 0.11018 AFIX 33 H16A 6 -0.147626 0.850646 0.063558 11.00000 -1.50000 H16B 6 -0.077244 0.887364 0.075724 11.00000 -1.50000 H16C 6 -0.115638 0.864369 0.015730 11.00000 -1.50000 AFIX 0 DFIX 1.54 0.01 C1b c2b c2b c3b c3b c4b c4b c5b c5b c6b c6b c7b DFIX 1.54 0.01 C7b c8b c8b c9b c9b c10b DFIX 2.53 0.01 C1b c3b c2b c4b c3b c5b c4b c6b c5b c7b c6b c8b DFIX 2.53 0.01 C7b c9b c8b c10b DFIX 1.54 0.01 C2b C11b C11b C12b C12b C13b C13b C14b C14b c15b C15b C16b DFIX 2.53 0.01 C2b C12b C11b C13b C12b C14b C13b C15b C14b C16b C1B 1 0.231530 0.809153 -0.073151 11.00000 0.24912 0.13209 = 0.20246 0.00797 0.04473 -0.01749 AFIX 23 H1BA 6 0.215029 0.835015 -0.048115 11.00000 -1.20000 H1BB 6 0.206348 0.822138 -0.110329 11.00000 -1.20000 AFIX 0 C2B 1 0.307728 0.823514 -0.063402 11.00000 0.28704 0.22423 = 0.38460 0.07282 0.07051 -0.09010 AFIX 13 H2B 6 0.326193 0.811229 -0.024617 11.00000 -1.20000 AFIX 0 C3B 1 0.318333 0.895128 -0.058393 11.00000 0.37292 0.22677 = 0.45811 0.14324 0.09883 -0.08845 AFIX 23 H3BA 6 0.306486 0.910293 -0.026373 11.00000 -1.20000 H3BB 6 0.366708 0.904837 -0.053116 11.00000 -1.20000 AFIX 0 C4B 1 0.274820 0.928816 -0.108544 11.00000 0.45598 0.33761 = 0.53864 0.14102 0.04823 0.00527 AFIX 23 H4BA 6 0.263915 0.899271 -0.139232 11.00000 -1.20000 H4BB 6 0.301784 0.963209 -0.117189 11.00000 -1.20000 AFIX 0 C5B 1 0.208120 0.955937 -0.103357 11.00000 0.49018 0.42340 = 0.61604 0.13669 0.04571 0.07161 AFIX 23 H5BA 6 0.203950 0.945807 -0.067313 11.00000 -1.20000 H5BB 6 0.169270 0.936815 -0.130878 11.00000 -1.20000 AFIX 0 C6B 1 0.206275 1.027849 -0.111094 11.00000 0.46496 0.44798 = 0.64942 0.19700 0.01475 0.12375 AFIX 23 H6BA 6 0.163464 1.044705 -0.107086 11.00000 -1.20000 H6BB 6 0.244497 1.047156 -0.083102 11.00000 -1.20000 AFIX 0 C7B 1 0.211410 1.044004 -0.167216 11.00000 0.42937 0.47801 = 0.67650 0.20611 0.04280 0.12903 AFIX 23 H7BA 6 0.252157 1.023735 -0.172172 11.00000 -1.20000 H7BB 6 0.171212 1.027280 -0.194980 11.00000 -1.20000 AFIX 0 C8B 1 0.215729 1.114375 -0.175209 11.00000 0.42045 0.48183 = 0.70127 0.20192 0.05434 0.11511 AFIX 23 H8BA 6 0.262928 1.128750 -0.158706 11.00000 -1.20000 H8BB 6 0.186279 1.136434 -0.157322 11.00000 -1.20000 AFIX 0 C9B 1 0.192602 1.129582 -0.236695 11.00000 0.44217 0.50037 = 0.70746 0.20289 0.02727 0.09788 AFIX 23 H9BA 6 0.232141 1.143633 -0.247672 11.00000 -1.20000 H9BB 6 0.174295 1.091398 -0.257366 11.00000 -1.20000 AFIX 0 C10B 1 0.138079 1.180646 -0.249909 11.00000 0.43394 0.48663 = 0.73977 0.12698 -0.08850 0.09199 AFIX 33 H10D 6 0.124361 1.189397 -0.288706 11.00000 -1.50000 H10E 6 0.098641 1.166488 -0.239570 11.00000 -1.50000 H10F 6 0.156416 1.218660 -0.229888 11.00000 -1.50000 AFIX 0 C11B 1 0.338850 0.772206 -0.089624 11.00000 0.23811 0.27197 = 0.47440 0.09548 0.12179 -0.07971 AFIX 23 H11C 6 0.351312 0.736168 -0.064790 11.00000 -1.20000 H11D 6 0.304882 0.757896 -0.123174 11.00000 -1.20000 AFIX 0 C12B 1 0.401940 0.795889 -0.102842 11.00000 0.25797 0.37344 = 0.58005 0.12413 0.14570 -0.08085 AFIX 23 H12C 6 0.413016 0.838542 -0.088274 11.00000 -1.20000 H12D 6 0.392743 0.797724 -0.142463 11.00000 -1.20000 AFIX 0 C13B 1 0.462597 0.752262 -0.078156 11.00000 0.25526 0.41623 = 0.68346 0.08562 0.10663 -0.06970 AFIX 23 H13C 6 0.462762 0.740025 -0.041378 11.00000 -1.20000 H13D 6 0.457389 0.713906 -0.100240 11.00000 -1.20000 AFIX 0 C14B 1 0.530337 0.783409 -0.075257 11.00000 0.26089 0.43260 = 0.74846 0.07186 0.10781 -0.09646 AFIX 23 H14C 6 0.523528 0.813319 -0.105446 11.00000 -1.20000 H14D 6 0.562978 0.751299 -0.079121 11.00000 -1.20000 AFIX 0 C15B 1 0.559656 0.817954 -0.021403 11.00000 0.24840 0.44081 = 0.75409 0.08306 0.10567 -0.12786 AFIX 23 H15C 6 0.594632 0.791890 0.003804 11.00000 -1.20000 H15D 6 0.523247 0.826349 -0.004792 11.00000 -1.20000 AFIX 0 C16B 1 0.591928 0.881208 -0.032304 11.00000 0.18674 0.42353 = 0.78151 0.14835 0.06447 -0.10010 AFIX 33 H16D 6 0.610757 0.903560 0.001821 11.00000 -1.50000 H16E 6 0.628147 0.872542 -0.048474 11.00000 -1.50000 H16F 6 0.556970 0.906900 -0.057045 11.00000 -1.50000 AFIX 0 SAME 0.01 C1a > C7a C1C 1 0.447922 0.643603 0.296306 11.00000 0.10231 0.16117 = 0.15606 0.03603 0.04915 0.00053 AFIX 23 H1CA 6 0.484712 0.660926 0.326706 11.00000 -1.20000 H1CB 6 0.467607 0.610108 0.279449 11.00000 -1.20000 AFIX 0 C2C 1 0.393449 0.615603 0.318185 11.00000 0.12898 0.21857 = 0.19619 0.07587 0.06805 -0.00072 AFIX 23 H2CA 6 0.358367 0.595313 0.288313 11.00000 -1.20000 H2CB 6 0.371368 0.649433 0.332703 11.00000 -1.20000 AFIX 0 C3C 1 0.423038 0.567520 0.362793 11.00000 0.17540 0.26701 = 0.28061 0.13922 0.07044 -0.00154 AFIX 23 H3CA 6 0.458830 0.587674 0.392238 11.00000 -1.20000 H3CB 6 0.386855 0.553403 0.377861 11.00000 -1.20000 AFIX 0 C4C 1 0.453050 0.510905 0.342515 11.00000 0.22509 0.26792 = 0.35112 0.11955 0.06834 0.01120 AFIX 23 H4CA 6 0.493534 0.524093 0.332450 11.00000 -1.20000 H4CB 6 0.467858 0.480030 0.372054 11.00000 -1.20000 AFIX 0 C5C 1 0.403464 0.480568 0.294739 11.00000 0.28771 0.29241 = 0.40602 0.08055 0.05988 -0.00779 AFIX 23 H5CA 6 0.388966 0.510785 0.264655 11.00000 -1.20000 H5CB 6 0.362819 0.466967 0.304381 11.00000 -1.20000 AFIX 0 C6C 1 0.437694 0.423418 0.277025 11.00000 0.28252 0.28685 = 0.44079 0.11286 0.07098 0.01006 AFIX 23 H6CA 6 0.408352 0.386197 0.273541 11.00000 -1.20000 H6CB 6 0.444711 0.431643 0.241587 11.00000 -1.20000 AFIX 0 C7C 1 0.504938 0.412030 0.319067 11.00000 0.34084 0.34261 = 0.54668 0.12514 -0.01028 0.01981 AFIX 33 H7CA 6 0.527250 0.376031 0.308474 11.00000 -1.50000 H7CB 6 0.533749 0.448978 0.322097 11.00000 -1.50000 H7CC 6 0.497510 0.403682 0.353946 11.00000 -1.50000 AFIX 0 SAME 0.01 C1a > C7a C1D 1 0.053210 0.646413 -0.295902 11.00000 0.11508 0.16254 = 0.13322 -0.01509 0.04855 0.00866 AFIX 23 H1DA 6 0.017392 0.665942 -0.325728 11.00000 -1.20000 H1DB 6 0.031809 0.613274 -0.280029 11.00000 -1.20000 AFIX 0 C2D 1 0.106033 0.617298 -0.318391 11.00000 0.15818 0.20654 = 0.18120 -0.06586 0.07256 0.00881 AFIX 23 H2DA 6 0.140751 0.595822 -0.289055 11.00000 -1.20000 H2DB 6 0.128882 0.650427 -0.333030 11.00000 -1.20000 AFIX 0 C3D 1 0.072806 0.570092 -0.363457 11.00000 0.20134 0.25519 = 0.21550 -0.09097 0.06779 0.00054 AFIX 23 H3DA 6 0.043104 0.592702 -0.394943 11.00000 -1.20000 H3DB 6 0.108571 0.548826 -0.375094 11.00000 -1.20000 AFIX 0 C4D 1 0.031078 0.521499 -0.344536 11.00000 0.21092 0.27544 = 0.22854 -0.05418 0.04014 -0.01560 AFIX 23 H4DA 6 -0.003269 0.542856 -0.331250 11.00000 -1.20000 H4DB 6 0.006863 0.494843 -0.375414 11.00000 -1.20000 AFIX 0 C5D 1 0.075005 0.481256 -0.300305 11.00000 0.22099 0.31396 = 0.24549 -0.02360 0.02925 -0.01453 AFIX 23 H5DA 6 0.086702 0.504207 -0.265667 11.00000 -1.20000 H5DB 6 0.117664 0.471101 -0.308378 11.00000 -1.20000 AFIX 0 C6D 1 0.037420 0.420727 -0.295419 11.00000 0.19748 0.31098 = 0.24794 -0.02834 -0.00624 -0.01837 AFIX 23 H6DA 6 -0.010236 0.430568 -0.297998 11.00000 -1.20000 H6DB 6 0.037221 0.392536 -0.325641 11.00000 -1.20000 AFIX 0 C7D 1 0.070505 0.388287 -0.242749 11.00000 0.22082 0.28700 = 0.23560 -0.00789 0.08789 0.02112 AFIX 33 H7DA 6 0.045556 0.349957 -0.240734 11.00000 -1.50000 H7DB 6 0.117461 0.377888 -0.240410 11.00000 -1.50000 H7DC 6 0.070050 0.415883 -0.212793 11.00000 -1.50000 PART 0 RESI 0 AFIX 0 HKLF 4 REM cu_20231224_FD_HP_CN_0m in P2(1)/n REM wR2 = 0.4147, GooF = S = 1.013, Restrained GooF = 1.023 for all data REM R1 = 0.1561 for 4933 Fo > 4sig(Fo) and 0.2641 for all 15746 data REM 1058 parameters refined using 1222 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.729, deepest hole -0.470, 1-sigma level 0.083 Q1 1 0.1431 0.9571 -0.1164 11.00000 0.05 0.73 Q2 1 0.1743 1.0558 -0.0659 11.00000 0.05 0.56 Q3 1 0.3489 0.9633 0.1202 11.00000 0.05 0.56 Q4 1 0.5600 0.7515 -0.0270 11.00000 0.05 0.56 Q5 1 -0.0583 0.7495 0.0260 11.00000 0.05 0.55 Q6 1 0.1868 1.1977 -0.2999 11.00000 0.05 0.50 Q7 1 0.1518 1.2229 -0.3254 11.00000 0.05 0.49 Q8 1 0.2321 0.8082 0.0593 11.00000 0.05 0.46 Q9 1 0.2431 1.1035 -0.1348 11.00000 0.05 0.45 Q10 1 0.3489 0.8699 -0.0683 11.00000 0.05 0.45 Q11 1 0.3267 0.8027 -0.0583 11.00000 0.05 0.43 Q12 1 0.3518 0.9216 -0.0253 11.00000 0.05 0.43 Q13 1 0.1739 0.8072 0.0590 11.00000 0.05 0.41 Q14 1 0.3015 1.1966 0.2977 11.00000 0.05 0.39 Q15 1 0.2521 0.8068 -0.0596 11.00000 0.05 0.38 Q16 1 0.6025 0.9214 -0.0081 11.00000 0.05 0.38 Q17 1 0.1512 0.8717 0.0686 11.00000 0.05 0.37 Q18 1 0.3268 1.0544 0.0720 11.00000 0.05 0.37 Q19 1 -0.0264 0.7988 0.0923 11.00000 0.05 0.35 Q20 1 0.4440 0.3811 0.2488 11.00000 0.05 0.34 ; _shelx_res_checksum 95060 _shelx_hkl_file ; -1 0 0 -0.4584 0.11136 3 -2 0 0 430.386 8.67801 3 -3 0 0 -0.1280 0.39864 3 -4 0 0 153.782 3.31446 3 -5 0 0 -0.1686 0.69965 3 -6 0 0 342.200 7.07559 3 -7 0 0 -0.1394 0.64003 3 8 0 0 15.1257 5.38425 1 -9 0 0 -0.2893 0.74534 3 -10 0 0 113.886 2.57930 2 -10 0 0 118.517 2.85163 3 10 0 0 112.851 2.74431 4 -11 0 0 -0.7657 0.59267 2 -11 0 0 0.31317 0.72189 3 -12 0 0 126.393 3.21223 3 -12 0 0 129.589 2.89642 2 -12 0 0 127.958 3.15662 4 -13 0 0 0.21420 0.62275 2 -13 0 0 0.63556 1.65315 3 -13 0 0 0.02229 0.86120 4 -14 0 0 10.5047 0.79890 2 -14 0 0 10.8891 1.11766 4 -14 0 0 10.7421 1.07182 3 -15 0 0 -0.9879 1.04008 4 -15 0 0 0.19756 0.70462 2 -15 0 0 -0.0463 0.95691 3 -16 0 0 9.61373 1.21601 4 -16 0 0 9.66208 1.25029 3 -16 0 0 14.3527 0.93325 2 -17 0 0 -0.0589 1.08272 4 -17 0 0 0.25896 1.26366 3 -17 0 0 0.59600 0.94554 2 -18 0 0 0.53013 1.05770 4 -18 0 0 0.94203 1.28412 3 -18 0 0 -0.1117 0.81805 2 -19 0 0 0.14973 1.05445 4 -19 0 0 0.97739 0.78112 2 -19 0 0 -0.7534 1.42676 3 -20 0 0 -0.2358 0.72474 2 -20 0 0 0.04300 0.96197 4 -21 0 0 -0.9815 0.98843 4 -21 0 0 0.02403 0.64819 2 -22 0 0 1.17542 0.52341 2 0 -1 0 0.07675 0.05969 3 -1 -1 0 5.18224 0.20519 3 -1 1 0 4.03566 0.28608 3 -2 -1 0 5.76980 0.38884 3 -2 1 0 6.55609 0.48377 3 -3 -1 0 1.23270 0.38891 3 -3 1 0 1.87417 0.43768 3 -4 -1 0 45.7532 1.33544 3 -4 1 0 46.4423 1.41791 3 -5 -1 0 7.14034 0.67408 3 5 -1 0 4.57827 0.70263 5 -5 1 0 5.99926 0.70911 3 6 -1 0 1.03970 0.62954 5 -6 -1 0 1.17162 0.58429 3 -6 1 0 1.07136 0.64030 3 7 -1 0 0.07931 0.64258 5 -7 -1 0 -0.3271 0.58792 3 -7 1 0 1.11222 0.65216 3 -8 -1 0 8.10647 1.51876 3 8 -1 0 4.59344 0.82480 5 -8 1 0 6.29992 1.27891 3 -9 -1 0 1.76296 0.68859 3 9 -1 0 1.30066 0.90960 5 -9 1 0 1.30126 0.78252 3 -10 -1 0 0.53074 0.56755 2 -10 -1 0 0.60093 0.71213 3 10 -1 0 -0.4780 0.93606 5 10 -1 0 -1.7371 0.83822 4 -10 1 0 1.75732 0.74643 3 10 1 0 1.28530 0.85775 4 -10 1 0 0.19481 0.55564 2 -11 -1 0 0.81570 0.77800 3 -11 -1 0 0.35870 0.60759 2 -11 1 0 -1.4661 1.92518 4 -11 1 0 -0.6586 0.73748 3 -11 1 0 -0.0558 0.58652 2 -12 -1 0 10.3964 0.95173 3 -12 -1 0 9.10640 0.73641 2 -12 1 0 6.60569 1.12591 4 -12 1 0 11.1210 1.03822 3 -12 1 0 8.98039 0.70552 2 -13 -1 0 0.69373 1.72257 3 -13 -1 0 -0.6610 0.90292 4 -13 -1 0 -0.2910 0.67943 2 -13 1 0 -1.0949 0.98355 3 -13 1 0 -0.7812 0.84076 4 -13 1 0 0.82188 0.64338 2 -14 -1 0 0.52066 0.94229 4 -14 -1 0 -0.2120 0.69859 2 -14 -1 0 -1.0050 0.84317 3 -14 1 0 1.35663 0.67924 2 -14 1 0 0.28543 0.88825 3 -14 1 0 0.27643 0.97309 4 -15 -1 0 0.28045 1.16159 4 -15 -1 0 1.29506 1.01342 3 -15 -1 0 1.14057 0.73788 2 -15 1 0 1.67563 1.01803 3 -15 1 0 1.92739 1.14026 4 -15 1 0 -0.3137 0.73852 2 -16 -1 0 -0.1258 1.19226 4 -16 -1 0 0.33238 0.76860 2 -16 -1 0 -0.8806 1.09159 3 -16 1 0 -0.1081 1.16895 4 -16 1 0 0.37633 0.81958 2 -16 1 0 0.25729 1.11741 3 -17 -1 0 -0.1181 1.22772 3 -17 -1 0 0.86869 0.91441 2 -17 -1 0 1.83075 1.04103 4 -17 1 0 -0.1252 1.19179 3 -17 1 0 0.13721 1.03111 4 -17 1 0 2.19381 1.04958 2 -18 -1 0 1.61678 0.80119 2 -18 -1 0 0.06176 1.28904 3 -18 -1 0 -0.5096 1.03579 4 -18 1 0 -0.4079 0.80024 2 -18 1 0 -1.3033 1.27957 3 -18 1 0 0.33600 1.09919 4 -19 -1 0 -0.0484 1.66879 3 -19 -1 0 0.22522 1.01271 4 -19 -1 0 -0.6197 0.77289 2 -19 1 0 0.50455 0.77374 2 -19 1 0 -0.7530 1.02447 4 -19 1 0 -3.0341 2.06131 3 -20 -1 0 0.77860 0.73810 2 -20 1 0 -0.7580 0.69615 2 -20 1 0 -0.8230 0.92770 4 -21 -1 0 -0.2706 0.65798 2 -21 1 0 0.85374 0.85026 4 -21 1 0 -0.0884 0.61512 2 -22 -1 0 0.08847 0.54439 2 -22 1 0 0.51263 0.55362 2 -22 1 0 0.12058 0.69412 4 0 -2 0 27.8054 0.64105 3 0 -2 0 30.9837 0.67014 3 -1 2 0 229.107 4.64273 3 -2 -2 0 25.0146 0.64752 3 -2 2 0 25.9017 0.76491 3 -3 -2 0 265.467 5.56090 3 3 -2 0 289.249 5.56574 5 -3 2 0 265.075 5.61703 3 4 -2 0 1208.93 22.8891 5 -4 -2 0 1110.70 22.8569 3 -4 2 0 1092.13 22.9003 3 5 -2 0 5.60914 0.72990 5 -5 2 0 6.52243 0.73809 3 6 -2 0 17.5087 0.99150 5 -6 -2 0 15.8125 0.94771 3 -6 2 0 15.3465 1.08619 3 7 -2 0 63.4718 1.68689 5 -7 -2 0 57.7351 1.63930 3 -7 2 0 60.5320 1.73426 3 8 -2 0 5.56775 0.79599 5 -8 2 0 6.14986 0.88884 3 9 -2 0 19.2774 1.41200 5 -9 -2 0 17.3180 1.23218 3 -9 2 0 22.0436 1.36801 3 10 -2 0 2.57598 0.98199 5 -10 -2 0 2.58123 0.58129 2 -10 -2 0 2.25956 0.70605 3 10 -2 0 2.53455 0.96201 4 10 2 0 2.18964 0.86826 4 -10 2 0 1.54597 0.83520 3 -10 2 0 2.54331 0.60496 2 -11 -2 0 23.5196 1.39094 3 11 -2 0 24.2251 1.57963 5 -11 -2 0 23.7010 1.02747 2 -11 2 0 25.5476 1.08579 2 -11 2 0 26.3247 1.49209 3 -11 2 0 27.2274 1.38628 4 -12 -2 0 7.99466 0.89826 3 -12 -2 0 8.95303 0.70710 2 12 -2 0 7.18487 1.90017 5 -12 2 0 8.88429 0.92236 4 -12 2 0 8.75911 1.02490 3 -12 2 0 9.27604 0.73020 2 -13 -2 0 2.82370 0.68275 2 -13 -2 0 0.51878 1.04523 4 -13 -2 0 2.97042 1.32957 3 -13 2 0 2.64126 1.08300 3 -13 2 0 1.74329 0.97956 4 -13 2 0 3.06894 0.68443 2 -14 -2 0 1.83438 0.70480 2 -14 -2 0 1.01803 0.88796 3 -14 -2 0 0.52657 1.10516 4 -14 2 0 0.88273 0.69676 2 -14 2 0 0.96550 0.88286 4 -14 2 0 1.06401 0.87903 3 -15 -2 0 4.59008 1.07044 3 -15 -2 0 4.67485 0.79844 2 -15 -2 0 3.02596 1.38840 4 -15 2 0 2.98552 0.79089 2 -15 2 0 2.90510 0.99739 4 -15 2 0 2.67489 1.05264 3 -16 -2 0 5.18015 0.82399 2 -16 -2 0 4.52242 1.21763 3 -16 2 0 5.10058 0.85352 2 -16 2 0 4.64152 1.13916 4 -16 2 0 2.72725 1.16866 3 -17 -2 0 12.2526 0.92746 2 -17 -2 0 7.47171 1.34493 3 -17 2 0 5.62726 1.10144 4 -17 2 0 9.55567 1.35159 3 -17 2 0 10.0275 1.01960 2 -18 -2 0 0.60798 0.78344 2 -18 -2 0 0.08447 1.25209 3 -18 2 0 1.60447 1.10528 4 -18 2 0 -1.0521 1.26147 3 -18 2 0 1.37466 0.79667 2 -19 -2 0 -0.6851 0.76948 2 -19 -2 0 -2.0547 1.20573 3 -19 2 0 0.25798 0.74674 2 -19 2 0 -0.2888 1.27287 3 -19 2 0 -0.3801 1.05025 4 -20 -2 0 0.02117 0.71768 2 -20 2 0 0.24100 0.75962 2 -20 2 0 -0.5265 1.00259 4 -21 -2 0 0.09576 0.63943 2 -21 2 0 0.95291 0.90594 4 -21 2 0 -0.1025 0.56387 2 -22 -2 0 0.63021 0.56645 2 -22 2 0 -0.3471 0.72876 4 -22 2 0 -0.8929 0.41191 2 0 -3 0 0.18979 0.23020 3 0 -3 0 0.21470 0.26808 3 1 -3 0 -0.6286 0.34695 3 -1 3 0 -0.2610 0.25741 3 2 -3 0 7.46802 0.45742 5 -2 -3 0 8.40581 0.35781 3 -2 3 0 9.00279 0.61900 3 -3 -3 0 9.21488 0.56789 3 3 -3 0 8.81707 0.81814 5 -3 3 0 6.65840 0.58560 3 4 -3 0 7.67594 0.69838 5 -4 3 0 6.33811 0.70521 3 -5 -3 0 2.18745 0.49575 3 5 -3 0 2.17121 0.64431 5 -5 3 0 4.15681 0.64312 3 -6 -3 0 3.68521 0.54428 3 6 -3 0 3.23478 0.70222 5 -6 3 0 4.74699 0.66334 3 -7 -3 0 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1.85710 3 -1 -4 0 68.4549 1.39630 3 -1 4 0 65.9436 1.46332 3 -2 -4 0 38.9114 0.87531 3 2 -4 0 42.1046 1.09584 5 -2 4 0 37.6465 1.14119 3 -3 -4 0 85.3101 1.87109 3 3 -4 0 91.8047 1.98636 5 -3 4 0 87.2404 2.09028 3 -4 -4 0 8.70369 0.62054 3 4 -4 0 10.1945 0.64233 5 -4 4 0 10.0763 0.73465 3 -5 -4 0 499.884 10.4162 3 5 -4 0 537.792 10.4647 5 -5 4 0 506.477 10.5070 3 -6 -4 0 0.56034 0.46740 3 6 -4 0 1.43864 0.66080 5 -6 4 0 1.35365 0.62712 3 -7 -4 0 3.30931 0.54803 3 7 -4 0 3.94753 1.17530 5 -7 4 0 2.98886 0.72358 3 -8 -4 0 53.0753 1.71861 3 8 -4 0 55.8468 1.74843 5 -8 4 0 51.4663 1.75009 3 -9 -4 0 40.5421 1.44234 3 9 -4 0 41.0900 1.65298 5 -9 4 0 40.5108 1.62031 3 -10 -4 0 2.01940 0.72311 3 10 -4 0 0.23275 0.67913 2 10 -4 0 1.11463 1.24339 5 -10 4 0 1.34991 0.81435 3 -10 4 0 1.75549 0.80934 4 -10 4 0 1.48778 0.57983 2 -11 -4 0 27.0172 1.40625 3 -11 -4 0 31.1485 1.05550 2 11 -4 0 30.2646 1.24146 2 -11 4 0 30.2489 1.49247 4 -11 4 0 26.5224 1.55994 3 -11 4 0 30.1169 1.12610 2 -12 -4 0 29.5980 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-0.4062 0.45041 4 2 0 -28 -0.0091 0.48471 4 2 0 -28 -0.0763 0.33674 2 1 0 -28 0.23687 0.32197 2 1 0 -28 0.19684 0.42413 4 0 0 -28 -0.1417 0.40804 4 0 0 -28 -0.0249 0.29707 2 13 -1 -28 0.36621 0.57133 4 13 1 -28 0.17678 0.49107 4 12 -1 -28 0.20076 0.56150 4 12 1 -28 -0.1648 0.54712 4 11 -1 -28 0.16654 0.50633 4 11 1 -28 -0.1259 0.50882 4 10 -1 -28 0.04092 0.50621 4 10 1 -28 1.02066 0.53795 4 9 -1 -28 -0.1987 0.53769 4 9 1 -28 0.29669 0.52249 4 8 -1 -28 0.08647 0.44235 4 8 1 -28 0.15084 0.47776 4 7 -1 -28 -0.7283 0.57296 2 7 -1 -28 -0.9680 0.48515 4 7 1 -28 0.92638 0.48558 4 6 -1 -28 -0.3465 0.37416 2 6 -1 -28 0.32524 0.48986 4 6 1 -28 0.10668 0.48172 4 5 -1 -28 0.65830 0.46055 4 5 -1 -28 0.00193 0.38067 2 5 1 -28 0.13052 0.45518 4 4 -1 -28 -0.1413 0.36708 2 4 -1 -28 -0.4310 0.45637 4 4 1 -28 -0.7181 0.43565 4 3 -1 -28 0.00062 0.37044 2 3 -1 -28 -0.4970 0.46647 4 3 1 -28 -0.5430 0.45509 4 2 -1 -28 0.41687 0.35006 2 2 -1 -28 -0.5146 0.40275 4 2 1 -28 0.10133 0.47440 4 1 -1 -28 0.61920 0.37675 2 1 -1 -28 -0.1262 0.46562 4 1 1 -28 -0.4771 0.42157 4 0 -1 -28 -0.2432 0.27666 2 0 1 -28 0.04470 0.42179 4 13 -2 -28 0.09990 0.59145 4 13 2 -28 -0.1157 0.51735 4 12 -2 -28 -0.3355 0.52794 4 12 2 -28 0.03242 0.50232 4 11 -2 -28 0.99454 0.50973 4 11 2 -28 1.06346 0.52295 4 10 -2 -28 0.14229 0.52417 4 10 2 -28 0.64222 0.51752 4 9 -2 -28 -0.5996 0.50839 4 9 -2 -28 -0.2798 0.45742 2 9 2 -28 0.20314 0.50823 4 8 -2 -28 0.10217 0.43902 2 8 -2 -28 0.47514 0.48551 4 8 2 -28 0.31667 0.48383 4 7 -2 -28 -0.3057 0.39912 2 7 -2 -28 0.02844 0.46148 4 7 2 -28 -0.0161 0.46232 4 6 -2 -28 -0.7603 0.44230 4 6 -2 -28 0.22110 0.40120 2 6 2 -28 -0.0197 0.46611 4 5 -2 -28 -0.0128 0.38410 2 5 -2 -28 -0.3271 0.46732 4 5 2 -28 0.21192 0.46342 4 4 -2 -28 -0.3809 0.38047 2 4 -2 -28 -0.9213 0.46014 4 4 2 -28 0.23772 0.45412 4 3 -2 -28 0.03783 0.49063 4 3 -2 -28 0.20892 0.36492 2 3 2 -28 -0.1225 0.44219 4 2 -2 -28 -0.0231 0.32602 2 2 2 -28 -0.4952 0.45053 4 1 -2 -28 -0.2018 0.30334 2 1 2 -28 -0.0679 0.51074 4 0 -2 -28 -0.0415 0.39202 2 0 2 -28 0.42608 0.41957 4 13 -3 -28 0.74033 0.60537 4 13 3 -28 0.22480 0.49969 4 12 -3 -28 -0.3325 0.60916 4 12 3 -28 -0.6384 0.48618 4 11 -3 -28 0.20324 0.61569 4 11 3 -28 -0.0926 0.44986 4 10 -3 -28 0.50190 0.55463 4 10 -3 -28 0.34466 0.42712 2 10 3 -28 0.17529 0.48287 4 9 -3 -28 0.18708 0.44897 2 9 -3 -28 -0.4334 0.60589 4 9 3 -28 0.34900 0.47220 4 8 -3 -28 -0.2480 0.41547 2 8 -3 -28 -0.8017 0.48832 4 8 3 -28 0.32550 0.45512 4 7 -3 -28 0.67467 0.56573 4 7 -3 -28 -0.5780 0.40694 2 7 3 -28 -0.4222 0.45871 4 6 -3 -28 -0.2874 0.40549 2 6 -3 -28 -0.0146 0.47975 4 6 3 -28 0.02001 0.44817 4 5 -3 -28 -0.1028 0.78958 4 5 -3 -28 0.26874 0.38892 2 5 3 -28 -0.1730 0.47206 4 4 -3 -28 -0.2453 0.38292 2 4 3 -28 0.03266 0.47506 4 3 -3 -28 -0.1469 0.34460 2 3 3 -28 -0.1933 0.43035 4 2 -3 -28 -0.2148 0.32152 2 2 3 -28 -0.3638 0.43907 4 1 -3 -28 0.10832 0.36576 2 1 3 -28 -0.0268 0.45458 4 12 -4 -28 -0.0530 0.52912 4 12 4 -28 -0.1956 0.45219 4 11 -4 -28 -0.2754 0.41010 2 11 -4 -28 -0.1849 0.57942 4 11 4 -28 0.29496 0.48570 4 10 -4 -28 -0.5998 0.60338 2 10 -4 -28 1.12933 0.58186 4 10 4 -28 -0.0824 0.47120 4 9 -4 -28 -0.5106 0.50107 4 9 -4 -28 0.28126 0.41843 2 9 4 -28 -0.3945 0.46085 4 8 -4 -28 0.39217 0.48656 4 8 -4 -28 -0.5065 0.41182 2 8 4 -28 0.31951 0.47556 4 7 -4 -28 -0.2249 0.40620 2 7 4 -28 0.07981 0.45064 4 6 -4 -28 -0.3250 0.39391 2 6 4 -28 0.06395 0.43981 4 5 -4 -28 0.28801 0.41489 2 5 4 -28 -0.0328 0.47437 4 4 -4 -28 -0.0983 0.37804 2 4 4 -28 -0.1313 0.44282 4 3 -4 -28 -0.5129 0.33741 2 3 4 -28 0.46780 0.42613 4 2 -4 -28 -0.3160 0.32445 2 2 4 -28 -0.4376 0.44252 4 1 -4 -28 -0.5348 0.35494 2 1 4 -28 -0.4691 0.46759 4 11 -5 -28 0.34374 0.36495 2 11 -5 -28 -0.1394 0.59706 4 11 5 -28 -0.2197 0.45090 4 10 -5 -28 0.27089 0.47786 2 10 5 -28 0.72072 0.45801 4 9 -5 -28 0.36455 0.41866 2 9 5 -28 0.65417 0.44874 4 8 -5 -28 -0.3893 0.41558 2 8 5 -28 0.17569 0.45317 4 7 -5 -28 0.34205 0.41931 2 7 5 -28 -0.5011 0.42807 4 6 -5 -28 -0.3648 0.39170 2 6 5 -28 0.27351 0.43002 4 5 -5 -28 -0.1849 0.40662 2 5 5 -28 -0.2130 0.44412 4 4 -5 -28 -0.0194 0.37439 2 4 5 -28 0.57393 0.45198 4 3 -5 -28 -0.2487 0.33938 2 3 5 -28 0.06488 0.45394 4 2 -5 -28 0.14646 0.39166 2 2 5 -28 0.00716 0.44518 4 11 -6 -28 0.68407 0.40320 2 10 -6 -28 0.87139 0.55537 2 10 6 -28 -0.7128 0.43417 4 9 -6 -28 0.39739 0.40990 2 9 6 -28 -0.4283 0.44051 4 8 -6 -28 0.51210 0.41784 2 8 6 -28 -0.0024 0.44291 4 7 -6 -28 0.16746 0.41320 2 7 6 -28 -0.7415 0.41057 4 6 -6 -28 -0.6094 0.39025 2 6 6 -28 -0.1377 0.43069 4 5 -6 -28 0.35252 0.41090 2 5 6 -28 -0.3156 0.42105 4 4 -6 -28 0.44018 0.37938 2 4 6 -28 -0.2239 0.42599 4 3 -6 -28 0.42596 0.33716 2 3 6 -28 0.64220 0.43436 4 9 -7 -28 -0.2813 0.41181 2 9 7 -28 0.21959 0.40270 4 8 -7 -28 -0.0162 0.39870 2 8 7 -28 -0.0025 0.40747 4 7 -7 -28 -0.1088 0.39845 2 7 7 -28 -0.2425 0.40790 4 6 -7 -28 0.04791 0.37938 2 6 7 -28 0.05588 0.39235 4 5 -7 -28 0.53255 0.40187 2 5 7 -28 0.09130 0.40710 4 4 -7 -28 -0.0647 0.37501 2 4 7 -28 0.17168 0.42087 4 10 0 -29 0.30116 0.58421 4 9 0 -29 -0.5509 0.48342 4 8 0 -29 -0.5188 0.44729 4 7 0 -29 0.02662 0.46888 4 6 0 -29 0.21820 0.48710 4 5 0 -29 0.86288 0.45336 4 4 0 -29 0.22105 0.42000 4 3 0 -29 -0.0655 0.41994 4 10 -1 -29 0.05954 0.47357 4 10 1 -29 0.47085 0.45532 4 9 -1 -29 -0.2644 0.46726 4 9 1 -29 0.06242 0.42955 4 8 -1 -29 0.26571 0.48707 4 8 1 -29 0.36229 0.48628 4 7 -1 -29 -0.2781 0.47667 4 7 1 -29 -0.2110 0.41003 4 6 -1 -29 -0.9498 0.44493 4 6 1 -29 -0.4763 0.41727 4 5 -1 -29 -0.4265 0.41667 4 5 1 -29 -1.1287 0.41925 4 4 -1 -29 -0.0332 0.42691 4 4 1 -29 0.22700 0.41256 4 3 -1 -29 0.58989 0.44173 4 3 -1 -29 -0.4563 0.42510 2 3 1 -29 0.39480 0.40853 4 10 -2 -29 -0.2334 0.45348 4 10 2 -29 0.65367 0.43713 4 9 -2 -29 -0.2633 0.51833 4 9 2 -29 -0.6468 0.42108 4 8 -2 -29 0.06759 0.46042 4 8 2 -29 0.22317 0.46512 4 7 -2 -29 -0.2187 0.45044 4 7 2 -29 0.09178 0.42205 4 6 -2 -29 0.06000 0.43058 4 6 -2 -29 -0.0572 0.36090 2 6 2 -29 -0.2768 0.43953 4 5 -2 -29 -0.1603 0.45099 4 5 -2 -29 0.20545 0.35650 2 5 2 -29 -0.5621 0.47088 4 4 -2 -29 -0.1047 0.35585 2 4 2 -29 0.06583 0.46144 4 3 -2 -29 -0.0763 0.32212 2 9 -3 -29 -0.1821 0.49346 4 9 3 -29 0.64663 0.45015 4 8 -3 -29 0.25999 0.46989 4 8 -3 -29 0.59608 0.38572 2 8 3 -29 0.43001 0.46002 4 7 -3 -29 0.70508 0.37653 2 7 -3 -29 -0.5547 0.43587 4 7 3 -29 0.36009 0.43267 4 6 -3 -29 -0.0436 0.36381 2 6 3 -29 0.27657 0.45315 4 5 -3 -29 0.17831 0.40942 2 5 3 -29 -0.0426 0.41997 4 4 -3 -29 0.02805 0.36224 2 9 -4 -29 0.42812 0.38145 2 8 -4 -29 -0.2177 0.37076 2 8 4 -29 0.62779 0.43042 4 7 -4 -29 0.47048 0.41046 2 7 4 -29 0.05092 0.42080 4 6 -4 -29 -0.2862 0.42258 2 6 4 -29 0.17755 0.43500 4 5 -4 -29 0.11049 0.40368 2 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7520 _exptl_absorpt_correction_T_min 0.5073 _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 1.54171 20.682 21.425 25.965 89.905 107.361 89.979 ) ; _shelx_hkl_checksum 37945 _shelx_fab_file ; 2 0 0 -403.44 0.00 4 0 0 -17.97 0.00 6 0 0 39.19 0.00 8 0 0 10.02 0.00 10 0 0 -11.84 0.00 12 0 0 0.63 0.00 14 0 0 2.73 0.00 16 0 0 -1.74 0.00 18 0 0 -0.61 0.00 20 0 0 1.27 0.00 22 0 0 1.33 0.00 1 1 0 -3.04 0.00 2 1 0 -27.20 0.00 3 1 0 -6.37 0.00 4 1 0 7.15 0.00 5 1 0 23.40 0.00 6 1 0 -3.59 0.00 7 1 0 -6.23 0.00 8 1 0 6.81 0.00 9 1 0 0.14 0.00 10 1 0 -4.44 0.00 11 1 0 1.77 0.00 12 1 0 0.41 0.00 13 1 0 -0.24 0.00 14 1 0 0.78 0.00 15 1 0 0.67 0.00 16 1 0 -0.50 0.00 17 1 0 1.12 0.00 18 1 0 -1.01 0.00 19 1 0 -2.15 0.00 20 1 0 -0.81 0.00 21 1 0 2.01 0.00 22 1 0 -1.48 0.00 0 2 0 205.89 0.00 1 2 0 202.00 0.00 2 2 0 -124.76 0.00 3 2 0 -31.93 0.00 4 2 0 -1.49 0.00 5 2 0 -20.26 0.00 6 2 0 7.36 0.00 7 2 0 -14.98 0.00 8 2 0 8.45 0.00 9 2 0 26.15 0.00 10 2 0 -7.23 0.00 11 2 0 -5.13 0.00 12 2 0 5.69 0.00 13 2 0 -6.78 0.00 14 2 0 -4.18 0.00 15 2 0 1.83 0.00 16 2 0 -2.30 0.00 17 2 0 -1.92 0.00 18 2 0 1.76 0.00 19 2 0 -3.51 0.00 20 2 0 -2.15 0.00 21 2 0 3.24 0.00 22 2 0 -0.14 0.00 1 3 0 -8.34 0.00 2 3 0 -7.65 0.00 3 3 0 10.68 0.00 4 3 0 9.48 0.00 5 3 0 -6.16 0.00 6 3 0 -0.81 0.00 7 3 0 -4.25 0.00 8 3 0 -3.30 0.00 9 3 0 -7.85 0.00 10 3 0 -2.00 0.00 11 3 0 5.31 0.00 12 3 0 2.25 0.00 13 3 0 1.26 0.00 14 3 0 0.54 0.00 15 3 0 -0.89 0.00 16 3 0 -0.43 0.00 17 3 0 2.72 0.00 18 3 0 1.87 0.00 19 3 0 -0.22 0.00 20 3 0 -1.36 0.00 21 3 0 0.96 0.00 22 3 0 -1.56 0.00 0 4 0 82.81 0.00 1 4 0 10.15 0.00 2 4 0 25.38 0.00 3 4 0 -10.48 0.00 4 4 0 -71.63 0.00 5 4 0 30.22 0.00 6 4 0 24.35 0.00 7 4 0 -37.12 0.00 8 4 0 -3.34 0.00 9 4 0 15.06 0.00 10 4 0 -1.72 0.00 11 4 0 5.99 0.00 12 4 0 5.54 0.00 13 4 0 -0.67 0.00 14 4 0 -1.18 0.00 15 4 0 -1.17 0.00 16 4 0 0.77 0.00 17 4 0 3.96 0.00 18 4 0 0.89 0.00 19 4 0 -3.02 0.00 20 4 0 -1.36 0.00 21 4 0 1.53 0.00 22 4 0 1.63 0.00 1 5 0 -5.33 0.00 2 5 0 2.93 0.00 3 5 0 -5.48 0.00 4 5 0 -4.00 0.00 5 5 0 14.45 0.00 6 5 0 10.83 0.00 7 5 0 4.65 0.00 8 5 0 -8.90 0.00 9 5 0 -7.59 0.00 10 5 0 1.96 0.00 11 5 0 3.23 0.00 12 5 0 0.83 0.00 13 5 0 -6.51 0.00 14 5 0 -0.15 0.00 15 5 0 0.16 0.00 16 5 0 -2.17 0.00 17 5 0 1.43 0.00 18 5 0 -0.78 0.00 19 5 0 -1.16 0.00 20 5 0 1.56 0.00 21 5 0 -0.07 0.00 0 6 0 41.55 0.00 1 6 0 40.93 0.00 2 6 0 -13.07 0.00 3 6 0 -9.69 0.00 4 6 0 -6.98 0.00 5 6 0 5.62 0.00 6 6 0 -5.11 0.00 7 6 0 -17.20 0.00 8 6 0 -1.97 0.00 9 6 0 9.43 0.00 10 6 0 -0.19 0.00 11 6 0 7.92 0.00 12 6 0 -0.94 0.00 13 6 0 -6.76 0.00 14 6 0 2.19 0.00 15 6 0 -0.17 0.00 16 6 0 -1.43 0.00 17 6 0 1.50 0.00 18 6 0 2.01 0.00 19 6 0 -2.70 0.00 20 6 0 -2.23 0.00 21 6 0 0.64 0.00 1 7 0 -5.50 0.00 2 7 0 1.44 0.00 3 7 0 10.71 0.00 4 7 0 -0.19 0.00 5 7 0 6.02 0.00 6 7 0 3.30 0.00 7 7 0 -5.61 0.00 8 7 0 -5.11 0.00 9 7 0 0.14 0.00 10 7 0 3.71 0.00 11 7 0 -3.60 0.00 12 7 0 2.00 0.00 13 7 0 1.63 0.00 14 7 0 -1.04 0.00 15 7 0 -3.43 0.00 16 7 0 0.30 0.00 17 7 0 2.94 0.00 18 7 0 -1.46 0.00 19 7 0 -3.05 0.00 20 7 0 1.06 0.00 21 7 0 1.55 0.00 0 8 0 18.61 0.00 1 8 0 -35.74 0.00 2 8 0 -10.77 0.00 3 8 0 5.16 0.00 4 8 0 -10.33 0.00 5 8 0 27.89 0.00 6 8 0 5.29 0.00 7 8 0 -17.29 0.00 8 8 0 -1.79 0.00 9 8 0 -0.04 0.00 10 8 0 5.81 0.00 11 8 0 8.76 0.00 12 8 0 -2.44 0.00 13 8 0 -3.65 0.00 14 8 0 4.37 0.00 15 8 0 1.08 0.00 16 8 0 0.00 0.00 17 8 0 0.16 0.00 18 8 0 -0.03 0.00 19 8 0 -0.40 0.00 20 8 0 1.10 0.00 21 8 0 -0.25 0.00 1 9 0 -7.08 0.00 2 9 0 2.27 0.00 3 9 0 2.44 0.00 4 9 0 11.81 0.00 5 9 0 -1.52 0.00 6 9 0 -4.10 0.00 7 9 0 -2.07 0.00 8 9 0 2.97 0.00 9 9 0 -2.46 0.00 10 9 0 -2.02 0.00 11 9 0 2.42 0.00 12 9 0 -1.47 0.00 13 9 0 4.17 0.00 14 9 0 1.05 0.00 15 9 0 -1.11 0.00 16 9 0 0.59 0.00 17 9 0 -0.77 0.00 18 9 0 0.40 0.00 19 9 0 -3.27 0.00 20 9 0 0.53 0.00 0 10 0 17.54 0.00 1 10 0 4.15 0.00 2 10 0 2.43 0.00 3 10 0 2.35 0.00 4 10 0 -13.53 0.00 5 10 0 -7.08 0.00 6 10 0 6.50 0.00 7 10 0 5.52 0.00 8 10 0 -6.01 0.00 9 10 0 -3.77 0.00 10 10 0 1.23 0.00 11 10 0 -1.44 0.00 12 10 0 -1.30 0.00 13 10 0 0.86 0.00 14 10 0 0.23 0.00 15 10 0 -1.16 0.00 16 10 0 1.83 0.00 17 10 0 0.73 0.00 18 10 0 -1.16 0.00 19 10 0 -2.59 0.00 20 10 0 0.73 0.00 1 11 0 0.66 0.00 2 11 0 4.34 0.00 3 11 0 -0.18 0.00 4 11 0 -1.16 0.00 5 11 0 -0.02 0.00 6 11 0 -3.84 0.00 7 11 0 1.24 0.00 8 11 0 0.16 0.00 9 11 0 -2.84 0.00 10 11 0 0.79 0.00 11 11 0 -1.73 0.00 12 11 0 -1.00 0.00 13 11 0 0.94 0.00 14 11 0 -0.66 0.00 15 11 0 -2.41 0.00 16 11 0 0.81 0.00 17 11 0 1.43 0.00 18 11 0 -0.33 0.00 19 11 0 -0.49 0.00 20 11 0 -1.16 0.00 0 12 0 -8.66 0.00 1 12 0 -5.08 0.00 2 12 0 5.73 0.00 3 12 0 -6.37 0.00 4 12 0 -0.32 0.00 5 12 0 11.90 0.00 6 12 0 -2.11 0.00 7 12 0 -3.66 0.00 8 12 0 0.76 0.00 9 12 0 -3.68 0.00 10 12 0 4.25 0.00 11 12 0 4.25 0.00 12 12 0 -2.99 0.00 13 12 0 -0.02 0.00 14 12 0 -0.14 0.00 15 12 0 0.25 0.00 16 12 0 -0.74 0.00 17 12 0 1.58 0.00 18 12 0 1.68 0.00 19 12 0 -0.65 0.00 1 13 0 -2.73 0.00 2 13 0 -1.31 0.00 3 13 0 1.34 0.00 4 13 0 8.06 0.00 5 13 0 -4.85 0.00 6 13 0 -2.76 0.00 7 13 0 1.49 0.00 8 13 0 -3.92 0.00 9 13 0 3.53 0.00 10 13 0 -0.95 0.00 11 13 0 -0.92 0.00 12 13 0 -0.70 0.00 13 13 0 1.32 0.00 14 13 0 -0.50 0.00 15 13 0 -3.96 0.00 16 13 0 0.99 0.00 17 13 0 0.01 0.00 18 13 0 0.99 0.00 0 14 0 3.18 0.00 1 14 0 -1.60 0.00 2 14 0 -0.65 0.00 3 14 0 0.96 0.00 4 14 0 2.84 0.00 5 14 0 -2.15 0.00 6 14 0 -3.57 0.00 7 14 0 1.26 0.00 8 14 0 2.48 0.00 9 14 0 1.32 0.00 10 14 0 -1.95 0.00 11 14 0 -1.98 0.00 12 14 0 0.21 0.00 13 14 0 -1.40 0.00 14 14 0 -0.18 0.00 15 14 0 -0.63 0.00 16 14 0 1.07 0.00 17 14 0 2.05 0.00 18 14 0 0.76 0.00 1 15 0 2.44 0.00 2 15 0 -0.51 0.00 3 15 0 -0.10 0.00 4 15 0 -1.10 0.00 5 15 0 -2.30 0.00 6 15 0 -1.43 0.00 7 15 0 2.69 0.00 8 15 0 2.64 0.00 9 15 0 0.35 0.00 10 15 0 -0.78 0.00 11 15 0 0.80 0.00 12 15 0 3.34 0.00 13 15 0 -1.04 0.00 14 15 0 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0.00 3 21 13 0.35 0.00 -5 22 13 2.10 0.00 -4 22 13 -0.75 0.00 -3 22 13 0.79 0.00 -2 22 13 0.23 0.00 -1 22 13 -2.75 0.00 -23 2 14 -5.36 0.00 -23 3 14 3.49 0.00 16 5 14 -2.37 0.00 -21 10 14 0.91 0.00 -20 12 14 -0.13 0.00 11 15 14 -0.72 0.00 10 16 14 -0.34 0.00 9 17 14 0.61 0.00 -13 19 14 -1.44 0.00 6 19 14 -1.98 0.00 -11 20 14 -1.29 0.00 4 20 14 0.81 0.00 -8 21 14 0.66 0.00 1 21 14 -4.42 0.00 -23 0 15 -0.55 0.00 -23 1 15 2.42 0.00 -23 2 15 -1.05 0.00 15 6 15 2.32 0.00 -22 7 15 -2.50 0.00 14 9 15 -2.20 0.00 13 11 15 0.75 0.00 -19 13 15 -1.31 0.00 -18 14 15 -1.37 0.00 11 14 15 1.50 0.00 10 15 15 0.87 0.00 9 16 15 0.75 0.00 -15 17 15 0.88 0.00 8 17 15 1.14 0.00 -14 18 15 3.47 0.00 -12 19 15 -0.14 0.00 5 19 15 0.59 0.00 -10 20 15 1.36 0.00 2 20 15 -0.62 0.00 3 20 15 -0.97 0.00 -6 21 15 -0.11 0.00 -5 21 15 2.47 0.00 -4 21 15 1.12 0.00 -3 21 15 -1.86 0.00 -2 21 15 0.91 0.00 -1 21 15 0.57 0.00 15 2 16 1.58 0.00 15 3 16 0.95 0.00 -22 6 16 1.32 0.00 14 7 16 2.84 0.00 -21 9 16 1.08 0.00 -20 11 16 -0.52 0.00 11 13 16 -1.65 0.00 10 14 16 -0.51 0.00 -17 15 16 -2.53 0.00 -16 16 16 -0.93 0.00 8 16 16 0.03 0.00 7 17 16 1.01 0.00 -13 18 16 0.03 0.00 -11 19 16 0.19 0.00 -8 20 16 1.53 0.00 0 20 16 -1.26 0.00 1 20 16 -1.60 0.00 14 4 17 -0.19 0.00 -22 5 17 -1.01 0.00 -21 8 17 -2.17 0.00 13 8 17 -0.01 0.00 -20 10 17 -0.42 0.00 12 10 17 0.26 0.00 -19 12 17 -0.87 0.00 -18 13 17 -1.45 0.00 10 13 17 -2.38 0.00 -15 16 17 -2.03 0.00 7 16 17 -0.11 0.00 -14 17 17 -1.97 0.00 6 17 17 0.64 0.00 -12 18 17 1.24 0.00 4 18 17 -2.12 0.00 -10 19 17 -2.46 0.00 2 19 17 -0.32 0.00 -6 20 17 -0.29 0.00 -5 20 17 -0.46 0.00 -4 20 17 -0.94 0.00 -3 20 17 1.02 0.00 -2 20 17 -0.23 0.00 -22 0 18 -2.47 0.00 -22 1 18 0.84 0.00 -22 2 18 0.47 0.00 -22 3 18 -0.99 0.00 13 5 18 -1.71 0.00 -21 7 18 -2.24 0.00 12 8 18 1.96 0.00 11 10 18 -1.27 0.00 -19 11 18 1.77 0.00 9 13 18 -1.44 0.00 8 14 18 -1.97 0.00 7 15 18 -0.62 0.00 6 16 18 -0.65 0.00 -13 17 18 -1.44 0.00 -11 18 18 -0.50 0.00 -8 19 18 0.35 0.00 -1 19 18 -0.83 0.00 0 19 18 1.07 0.00 -21 6 19 0.63 0.00 12 6 19 0.16 0.00 10 10 19 2.41 0.00 -18 12 19 -0.06 0.00 -17 13 19 1.01 0.00 8 13 19 -0.73 0.00 -16 14 19 -1.66 0.00 7 14 19 2.20 0.00 -15 15 19 -1.65 0.00 6 15 19 -2.32 0.00 -12 17 19 -0.38 0.00 3 17 19 0.52 0.00 -10 18 19 0.36 0.00 12 0 20 -1.99 0.00 -21 3 20 -2.49 0.00 -21 4 20 0.22 0.00 11 6 20 0.44 0.00 -20 7 20 -3.22 0.00 9 10 20 -1.43 0.00 -18 11 20 0.25 0.00 7 13 20 -0.71 0.00 6 14 20 -0.98 0.00 -14 15 20 0.50 0.00 3 16 20 -0.48 0.00 1 17 20 -1.41 0.00 -7 18 20 0.34 0.00 -6 18 20 0.05 0.00 -5 18 20 1.76 0.00 -4 18 20 0.95 0.00 -3 18 20 0.87 0.00 -2 18 20 1.26 0.00 -21 0 21 -4.78 0.00 11 0 21 0.29 0.00 -21 1 21 -1.25 0.00 11 1 21 -2.58 0.00 -20 6 21 -2.98 0.00 10 6 21 -2.38 0.00 -19 8 21 1.20 0.00 9 8 21 -0.54 0.00 -18 10 21 -1.12 0.00 8 10 21 -0.43 0.00 -13 15 21 -1.11 0.00 3 15 21 -1.24 0.00 -11 16 21 -0.50 0.00 1 16 21 -0.44 0.00 -8 17 21 0.56 0.00 -2 17 21 0.52 0.00 10 0 22 2.87 0.00 10 1 22 -0.11 0.00 -20 3 22 -2.29 0.00 -20 4 22 1.83 0.00 9 6 22 -1.53 0.00 -19 7 22 -1.55 0.00 8 8 22 0.56 0.00 -18 9 22 -1.93 0.00 6 11 22 -0.91 0.00 5 12 22 0.44 0.00 4 13 22 1.86 0.00 -13 14 22 -0.55 0.00 1 15 22 -0.57 0.00 -9 16 22 1.51 0.00 -8 16 22 -0.76 0.00 -2 16 22 -0.72 0.00 -19 4 23 -2.06 0.00 -19 5 23 -0.29 0.00 8 5 23 0.35 0.00 -18 7 23 2.07 0.00 -17 9 23 1.46 0.00 6 9 23 0.91 0.00 -13 13 23 0.10 0.00 2 13 23 -0.47 0.00 -9 15 23 0.72 0.00 -2 15 23 1.79 0.00 -19 1 24 -1.13 0.00 -19 2 24 0.22 0.00 7 4 24 -0.74 0.00 -18 5 24 -1.32 0.00 -17 7 24 -2.21 0.00 6 7 24 -1.43 0.00 -16 9 24 -0.51 0.00 -15 10 24 -0.61 0.00 4 10 24 0.77 0.00 3 11 24 0.72 0.00 -13 12 24 -1.54 0.00 0 13 24 -1.59 0.00 -9 14 24 2.08 0.00 -3 14 24 0.58 0.00 -2 14 24 -0.92 0.00 -18 1 25 -0.78 0.00 6 1 25 1.84 0.00 -18 2 25 -2.29 0.00 6 2 25 -0.85 0.00 -18 3 25 0.22 0.00 6 3 25 -0.18 0.00 -17 5 25 -0.53 0.00 -17 6 25 -0.98 0.00 5 6 25 0.47 0.00 -16 7 25 0.59 0.00 -15 9 25 0.56 0.00 3 9 25 -1.69 0.00 -14 10 25 -1.69 0.00 2 10 25 1.66 0.00 -13 11 25 -0.47 0.00 1 11 25 1.60 0.00 -11 12 25 0.06 0.00 -1 12 25 0.00 0.00 -9 13 25 -0.88 0.00 -8 13 25 1.97 0.00 -7 13 25 0.85 0.00 -5 13 25 0.51 0.00 -4 13 25 -0.45 0.00 -3 13 25 0.42 0.00 -17 1 26 -1.52 0.00 -17 2 26 1.37 0.00 4 4 26 1.05 0.00 -16 5 26 -0.11 0.00 3 6 26 0.65 0.00 -15 7 26 -0.70 0.00 -14 8 26 -0.81 0.00 2 8 26 1.46 0.00 -13 9 26 0.77 0.00 1 9 26 -1.37 0.00 -12 10 26 -0.80 0.00 0 10 26 0.06 0.00 -10 11 26 -0.11 0.00 -2 11 26 -1.16 0.00 -7 12 26 0.78 0.00 -6 12 26 -0.08 0.00 3 0 27 1.68 0.00 -16 1 27 0.90 0.00 3 1 27 -0.03 0.00 3 2 27 -0.06 0.00 -15 3 27 0.52 0.00 -15 4 27 -0.02 0.00 2 4 27 -2.42 0.00 2 5 27 -0.31 0.00 -14 6 27 -0.54 0.00 1 6 27 -0.15 0.00 -13 7 27 -1.19 0.00 -12 8 27 0.47 0.00 -1 8 27 3.23 0.00 -11 9 27 0.26 0.00 -2 9 27 -0.16 0.00 -9 10 27 0.61 0.00 -8 10 27 1.05 0.00 -7 10 27 -0.41 0.00 -6 10 27 -0.46 0.00 -5 10 27 0.17 0.00 -4 10 27 1.94 0.00 -14 0 28 -1.20 0.00 -14 1 28 -0.12 0.00 1 1 28 -0.18 0.00 -14 2 28 0.29 0.00 0 3 28 -0.13 0.00 -13 4 28 0.16 0.00 0 4 28 -0.90 0.00 -12 5 28 2.31 0.00 -1 5 28 -2.77 0.00 -12 6 28 0.29 0.00 -2 6 28 -1.22 0.00 -11 7 28 0.55 0.00 -10 7 28 0.64 0.00 -3 7 28 -0.31 0.00 -9 8 28 0.11 0.00 -8 8 28 2.43 0.00 -7 8 28 1.21 0.00 -6 8 28 0.04 0.00 -5 8 28 0.97 0.00 -11 0 29 0.78 0.00 -12 1 29 -1.87 0.00 -11 1 29 0.12 0.00 -2 1 29 -1.12 0.00 -11 2 29 -0.52 0.00 -2 2 29 -1.24 0.00 -11 3 29 -1.19 0.00 -10 3 29 -1.53 0.00 -3 3 29 -0.01 0.00 -10 4 29 0.60 0.00 -4 4 29 -1.94 0.00 -9 5 29 2.64 0.00 -8 5 29 1.25 0.00 -7 5 29 -0.75 0.00 -6 5 29 0.43 0.00 -5 5 29 0.36 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 201118) # 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 -0.003 0.000 0.000 1603 403 ' ' 2 -0.020 0.247 0.740 80 5 ' ' 3 0.004 0.500 0.500 1601 403 ' ' 4 0.017 0.751 0.260 76 5 ' ' 5 0.483 0.251 0.240 78 5 ' ' 6 0.517 0.749 0.760 77 5 ' ' # 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 1 1 3.170 0 1 1 2.725 -2 0 2 4.821 7 0 3 18.327 -6 0 4 13.307 3 9 4 22.193 1 0 5 9.865 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL cu_20231224_fd_hpP 21/n_sq R = 0.18 CELL 20.6737 21.4410 25.9830 90.00 107.45 90.00 SPGR P21/n # Solvent Accessible Volume = 3488 # Electrons Found in S.A.V. = 827 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.671 0.484 0.117 ! 3.48 eA-3 C102 0.327 0.016 0.383 ! 3.28 eA-3 C103 0.294 0.900 0.328 ! 2.83 eA-3 C104 0.353 0.781 0.406 ! 2.79 eA-3 C105 0.664 0.710 0.111 ! 2.77 eA-3 C106 0.165 0.484 0.102 ! 2.67 eA-3 C107 0.193 0.391 0.149 ! 2.50 eA-3 C108 0.859 0.577 0.922 ! 2.43 eA-3 C109 0.715 0.555 0.187 ! 2.42 eA-3 C110 0.176 0.390 0.125 ! 2.39 eA-3 C111 0.784 0.538 0.812 ! 2.38 eA-3 C112 0.159 0.397 0.102 ! 2.35 eA-3 C113 0.832 0.102 0.383 ! 2.27 eA-3 C114 0.804 0.116 0.336 ! 2.25 eA-3 C115 0.300 0.491 0.836 ! 2.22 eA-3 C116 0.652 0.594 0.079 ! 2.13 eA-3 C117 0.221 0.351 0.203 ! 2.09 eA-3 C118 0.681 0.204 0.649 ! 2.06 eA-3 C119 0.787 0.163 0.312 ! 1.98 eA-3 Q120 0.619 0.976 0.985 ! 1.94 eA-3 C121 0.806 0.219 0.335 ! 1.91 eA-3 C122 0.262 0.943 0.773 ! 1.77 eA-3 C123 0.239 0.923 0.243 ! 1.68 eA-3 Q124 0.843 0.959 0.036 ! 1.50 eA-3 C125 0.383 0.500 0.507 ! 1.31 eA-3 Q126 0.770 0.858 0.030 ! 1.27 eA-3 Q127 0.378 0.438 0.587 ! 1.26 eA-3 Q128 0.246 0.313 0.235 ! 1.25 eA-3 Q129 0.708 0.351 0.494 ! 1.23 eA-3 C130 0.098 0.314 0.022 ! 1.16 eA-3 Q131 0.892 0.040 0.048 ! 1.12 eA-3 Q132 0.277 0.531 0.773 ! 1.10 eA-3 Q133 0.871 0.543 0.608 ! 1.06 eA-3 Q134 0.115 0.454 0.422 ! 1.06 eA-3 Q135 0.197 0.102 0.992 ! 1.04 eA-3 Q136 0.317 0.691 0.822 ! 0.98 eA-3 C137 0.901 0.530 0.539 ! 0.93 eA-3 Q138 0.642 0.541 0.376 ! 0.86 eA-3 Q139 0.637 0.517 0.438 ! 0.85 eA-3 Q140 0.283 0.139 0.015 ! 0.81 eA-3 Q141 0.645 0.087 0.015 ! 0.75 eA-3 Q142 0.590 0.271 0.532 ! 0.74 eA-3 Q143 0.599 0.923 0.993 ! 0.72 eA-3 Q144 0.772 0.890 0.070 ! 0.71 eA-3 Q145 0.228 0.110 0.930 ! 0.71 eA-3 Q146 0.648 0.576 0.523 ! 0.70 eA-3 Q147 0.219 0.101 0.947 ! 0.70 eA-3 Q148 0.428 0.749 0.507 ! 0.69 eA-3 Q149 0.671 0.265 0.181 ! 0.66 eA-3 Q150 0.175 0.275 0.656 ! 0.66 eA-3 Q151 0.237 0.095 0.861 ! 0.66 eA-3 Q152 0.649 0.887 0.032 ! 0.65 eA-3 Q153 0.148 0.377 0.555 ! 0.65 eA-3 Q154 0.668 0.732 0.657 ! 0.65 eA-3 Q155 0.463 0.318 0.266 ! 0.61 eA-3 Q156 0.730 0.696 0.562 ! 0.60 eA-3 Q157 0.598 0.414 0.508 ! 0.60 eA-3 Q158 0.434 0.240 0.023 ! 0.59 eA-3 Q159 0.667 0.196 0.054 ! 0.59 eA-3 Q160 0.944 0.806 0.188 ! 0.58 eA-3 Q161 0.643 0.772 0.679 ! 0.57 eA-3 Q162 0.175 0.814 0.056 ! 0.56 eA-3 Q163 0.465 0.204 0.093 ! 0.55 eA-3 Q164 0.171 0.611 0.493 ! 0.55 eA-3 Q165 0.922 0.798 0.164 ! 0.55 eA-3 Q166 0.627 0.758 0.649 ! 0.54 eA-3 Q167 0.308 0.203 0.304 ! 0.54 eA-3 Q168 0.888 0.732 0.361 ! 0.54 eA-3 Q169 0.253 0.138 0.072 ! 0.54 eA-3 Q170 0.908 0.492 0.595 ! 0.54 eA-3 Q171 0.143 0.800 0.132 ! 0.53 eA-3 Q172 0.649 0.632 0.567 ! 0.51 eA-3 ) ; _shelx_fab_checksum 99480 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2713(7) 0.3536(8) 0.0293(7) 0.139(3) Uani 1 1 d . U . . . C2 C 0.2260(7) 0.3559(8) -0.0245(7) 0.141(3) Uani 1 1 d . U . . . C3 C 0.2054(7) 0.4146(8) -0.0526(7) 0.134(3) Uani 1 1 d . U . . . C4 C 0.2290(6) 0.4728(7) -0.0265(7) 0.124(3) Uani 1 1 d . U . . . C5 C 0.2721(6) 0.4717(7) 0.0269(6) 0.120(3) Uani 1 1 d . U . . . C6 C 0.2940(6) 0.4116(7) 0.0554(6) 0.126(3) Uani 1 1 d . U . . . C7 C 0.2721(6) 0.5780(7) 0.0282(6) 0.118(3) Uani 1 1 d . U . . . C8 C 0.2302(6) 0.5790(7) -0.0277(6) 0.116(3) Uani 1 1 d . U . . . C9 C 0.2165(6) 0.6366(7) -0.0545(5) 0.114(3) Uani 1 1 d . U . . . C10 C 0.2376(6) 0.6949(6) -0.0278(6) 0.118(3) Uani 1 1 d . U . . . C11 C 0.2720(6) 0.6952(7) 0.0283(6) 0.118(3) Uani 1 1 d . U . . . C12 C 0.2891(6) 0.6353(7) 0.0535(5) 0.121(3) Uani 1 1 d . U . . . C13 C 0.3255(6) 0.6499(6) 0.1091(5) 0.119(3) Uani 1 1 d . U . . . C14 C 0.3270(6) 0.7133(6) 0.1154(6) 0.120(3) Uani 1 1 d . U . . . C15 C 0.3620(6) 0.7283(6) 0.1695(5) 0.118(3) Uani 1 1 d . U . . . C16 C 0.3876(6) 0.6776(6) 0.2040(5) 0.118(3) Uani 1 1 d . U . . . C17 C 0.4207(5) 0.6947(6) 0.2551(5) 0.114(3) Uani 1 1 d . U . . . C18 C 0.4283(6) 0.7575(7) 0.2642(5) 0.120(3) Uani 1 1 d . U . . . C19 C 0.4598(5) 0.7841(6) 0.3135(5) 0.114(3) Uani 1 1 d . U . . . H19 H 0.477036 0.754107 0.341063 0.136 Uiso 1 1 calc R U . . . C20 C 0.4723(5) 0.8458(7) 0.3322(5) 0.119(3) Uani 1 1 d . U . . . C21 C 0.5103(5) 0.8647(6) 0.3893(5) 0.117(3) Uani 1 1 d . U . . . C22 C 0.5404(6) 0.8263(7) 0.4337(6) 0.123(3) Uani 1 1 d . U . . . C23 C 0.5780(7) 0.8487(7) 0.4858(6) 0.129(4) Uani 1 1 d . U . . . C24 C 0.5464(7) 0.7562(8) 0.4293(6) 0.124(4) Uani 1 1 d . U . . . C25 C 0.4503(6) 0.9039(7) 0.3012(6) 0.120(3) Uani 1 1 d . U . . . C26 C 0.4719(4) 0.9543(4) 0.3384(3) 0.119(3) Uani 1 1 d G U . . . C27 C 0.5071(4) 0.9335(3) 0.3899(4) 0.118(3) Uani 1 1 d G U . . . C28 C 0.5327(3) 0.9763(5) 0.4312(3) 0.132(3) Uani 1 1 d G U . . . H28 H 0.556753 0.962123 0.466399 0.159 Uiso 1 1 calc R U . . . C29 C 0.5231(4) 1.0398(4) 0.4211(4) 0.136(4) Uani 1 1 d G U . . . C30 C 0.4879(4) 1.0606(3) 0.3696(5) 0.133(4) Uani 1 1 d G U . . . C31 C 0.4623(4) 1.0178(5) 0.3283(3) 0.132(3) Uani 1 1 d G U . . . H31 H 0.438277 1.031991 0.293112 0.159 Uiso 1 1 calc R U . . . C32 C 0.1777(6) 0.7126(7) -0.1161(6) 0.119(3) Uani 1 1 d . U . . . C33 C 0.1828(6) 0.6484(6) -0.1069(5) 0.117(3) Uani 1 1 d . U . . . C34 C 0.1463(5) 0.7350(6) -0.1676(5) 0.114(3) Uani 1 1 d . U . . . C35 C 0.1232(5) 0.6800(6) -0.2009(5) 0.115(3) Uani 1 1 d . U . . . C36 C 0.0826(6) 0.6939(7) -0.2544(5) 0.117(3) Uani 1 1 d . U . . . C37 C 0.0790(5) 0.7589(6) -0.2640(5) 0.114(3) Uani 1 1 d . U . . . C38 C 0.0466(5) 0.7851(7) -0.3131(5) 0.119(3) Uani 1 1 d . U . . . H38 H 0.030009 0.754720 -0.340478 0.142 Uiso 1 1 calc R U . . . C39 C 0.0324(5) 0.8450(7) -0.3321(5) 0.117(3) Uani 1 1 d . U . . . C40 C -0.0015(6) 0.8661(7) -0.3861(5) 0.119(3) Uani 1 1 d . U . . . C41 C 0.0520(6) 0.9047(7) -0.3032(6) 0.126(3) Uani 1 1 d . U . . . C42 C -0.0323(7) 0.8272(8) -0.4283(6) 0.134(4) Uani 1 1 d . U . . . C43 C -0.0630(7) 0.8515(8) -0.4808(6) 0.138(4) Uani 1 1 d . U . . . C44 C -0.0352(8) 0.7667(10) -0.4286(6) 0.143(5) Uani 1 1 d . U . . . C45 C 0.0296(3) 0.9546(5) -0.3373(3) 0.119(3) Uani 1 1 d G U . . . C46 C 0.0337(4) 1.0183(5) -0.3269(3) 0.134(4) Uani 1 1 d G U . . . H46 H 0.055297 1.033086 -0.291385 0.161 Uiso 1 1 calc R U . . . C47 C 0.0062(4) 1.0604(3) -0.3683(5) 0.137(4) Uani 1 1 d G U . . . C48 C -0.0254(4) 1.0389(5) -0.4203(4) 0.135(4) Uani 1 1 d G U . . . C49 C -0.0295(3) 0.9752(5) -0.4307(3) 0.131(3) Uani 1 1 d G U . . . H49 H -0.051120 0.960412 -0.466177 0.157 Uiso 1 1 calc R U . . . C50 C -0.0021(4) 0.9331(3) -0.3892(4) 0.118(3) Uani 1 1 d G U . . . F1 F 0.5470(4) 1.0807(3) 0.4606(3) 0.155(3) Uani 1 1 d . U . . . F2 F 0.4834(4) 1.1212(3) 0.3614(3) 0.160(3) Uani 1 1 d . U . . . F3 F 0.0125(4) 1.1230(4) -0.3601(4) 0.176(3) Uani 1 1 d . U . . . F4 F -0.0488(4) 1.0806(4) -0.4576(3) 0.163(3) Uani 1 1 d . U . . . N1 N 0.3351(5) 0.4076(5) 0.1046(5) 0.141(3) Uani 1 1 d . U . . . N2 N 0.2929(6) 0.3049(6) 0.0567(6) 0.152(3) Uani 1 1 d . U . . . N3 N 0.1985(6) 0.3035(6) -0.0597(6) 0.155(3) Uani 1 1 d . U . . . N4 N 0.1645(5) 0.4072(5) -0.1017(5) 0.141(3) Uani 1 1 d . U . . . N5 N 0.2963(5) 0.5245(5) 0.0571(4) 0.127(3) Uani 1 1 d . U . . . N6 N 0.2087(4) 0.5263(6) -0.0529(4) 0.117(3) Uani 1 1 d . U . . . N7 N 0.2953(5) 0.7416(5) 0.0671(4) 0.121(3) Uani 1 1 d . U . . . N8 N 0.6054(6) 0.8687(6) 0.5267(5) 0.148(4) Uani 1 1 d . U . . . N9 N 0.5524(7) 0.7055(6) 0.4275(5) 0.152(4) Uani 1 1 d . U . . . N10 N 0.2144(5) 0.7418(5) -0.0660(4) 0.126(3) Uani 1 1 d . U . . . N11 N -0.0904(6) 0.8688(7) -0.5233(5) 0.156(4) Uani 1 1 d . U . . . N12 N -0.0410(7) 0.7120(7) -0.4274(5) 0.154(4) Uani 1 1 d . U . . . O1 O 0.4200(4) 0.9091(4) 0.2526(4) 0.142(3) Uani 1 1 d . U . . . O2 O 0.0809(4) 0.9072(4) -0.2530(4) 0.134(3) Uani 1 1 d . U . . . S1 S 0.3415(2) 0.3314(2) 0.1142(2) 0.1623(15) Uani 1 1 d . U . . . S2 S 0.1532(2) 0.3337(2) -0.1160(2) 0.1639(15) Uani 1 1 d . U . . . S3 S 0.36298(15) 0.60720(16) 0.16815(14) 0.1226(10) Uani 1 1 d . U . . . S4 S 0.38454(15) 0.79946(16) 0.20377(13) 0.1244(10) Uani 1 1 d . U . . . S5 S 0.14043(15) 0.60838(16) -0.16700(14) 0.1238(10) Uani 1 1 d . U . . . S6 S 0.12201(15) 0.80052(16) -0.20193(13) 0.1192(10) Uani 1 1 d . U . . . C1A C 0.2836(7) 0.8037(6) 0.0701(4) 0.175(5) Uani 1 1 d D U . . . H1AA H 0.271160 0.819963 0.032697 0.210 Uiso 1 1 calc DR U . . . H1AB H 0.327532 0.823054 0.089694 0.210 Uiso 1 1 calc R U . . . C2A C 0.2316(7) 0.8290(6) 0.0952(7) 0.250(6) Uani 1 1 d D U . . . H2A H 0.250350 0.820339 0.134711 0.300 Uiso 1 1 calc R U . . . C3A C 0.2242(8) 0.9004(6) 0.0903(8) 0.280(7) Uani 1 1 d D U . . . H3AA H 0.217310 0.912749 0.052329 0.336 Uiso 1 1 calc R U . . . H3AB H 0.183697 0.913440 0.100394 0.336 Uiso 1 1 calc R U . . . C4A C 0.2870(8) 0.9342(6) 0.1267(9) 0.292(8) Uani 1 1 d D U . . . H4AA H 0.298131 0.917033 0.163684 0.350 Uiso 1 1 calc R U . . . H4AB H 0.326100 0.926375 0.113024 0.350 Uiso 1 1 calc R U . . . C5A C 0.2755(10) 1.0038(6) 0.1284(10) 0.329(9) Uani 1 1 d D U . . . H5AA H 0.234005 1.011545 0.139000 0.395 Uiso 1 1 calc R U . . . H5AB H 0.268410 1.021583 0.091998 0.395 Uiso 1 1 calc R U . . . C6A C 0.3359(10) 1.0365(7) 0.1686(10) 0.375(10) Uani 1 1 d D U . . . H6AA H 0.338701 1.023586 0.205770 0.449 Uiso 1 1 calc R U . . . H6AB H 0.378422 1.023678 0.161453 0.449 Uiso 1 1 calc R U . . . C7A C 0.3286(12) 1.1071(7) 0.1638(8) 0.417(11) Uani 1 1 d D U . . . H7AA H 0.297788 1.117976 0.127699 0.500 Uiso 1 1 calc R U . . . H7AB H 0.373370 1.125999 0.167291 0.500 Uiso 1 1 calc R U . . . C8A C 0.3005(11) 1.1339(10) 0.2071(11) 0.452(12) Uani 1 1 d D U . . . H8AA H 0.298194 1.100176 0.232507 0.543 Uiso 1 1 calc R U . . . H8AB H 0.253637 1.148773 0.189724 0.543 Uiso 1 1 calc R U . . . C9A C 0.3425(14) 1.1876(13) 0.2388(11) 0.455(14) Uani 1 1 d D U . . . H9AA H 0.341431 1.223302 0.214417 0.546 Uiso 1 1 calc R U . . . H9AB H 0.390217 1.174213 0.254323 0.546 Uiso 1 1 calc R U . . . C10A C 0.3131(15) 1.2079(12) 0.2850(10) 0.459(17) Uani 1 1 d D U . . . H10A H 0.348524 1.204760 0.319768 0.689 Uiso 1 1 calc DR U . . . H10B H 0.275161 1.180488 0.285195 0.689 Uiso 1 1 calc R U . . . H10C H 0.297023 1.251042 0.279078 0.689 Uiso 1 1 calc DR U . . . C11A C 0.1678(8) 0.7893(8) 0.0757(8) 0.294(7) Uani 1 1 d D U . . . H11A H 0.180082 0.744524 0.078168 0.353 Uiso 1 1 calc R U . . . H11B H 0.143627 0.799122 0.037511 0.353 Uiso 1 1 calc R U . . . C12A C 0.1213(7) 0.8034(8) 0.1115(7) 0.358(9) Uani 1 1 d D U . . . H12A H 0.146595 0.795788 0.149859 0.430 Uiso 1 1 calc R U . . . H12B H 0.107458 0.847746 0.107569 0.430 Uiso 1 1 calc R U . . . C13A C 0.0580(8) 0.7617(9) 0.0950(11) 0.442(10) Uani 1 1 d D U . . . H13A H 0.043057 0.752265 0.126941 0.530 Uiso 1 1 calc R U . . . H13B H 0.068905 0.721775 0.080267 0.530 Uiso 1 1 calc R U . . . C14A C 0.0000(9) 0.7954(14) 0.0515(9) 0.516(13) Uani 1 1 d D U . . . H14A H 0.012265 0.839763 0.049259 0.620 Uiso 1 1 calc R U . . . H14B H -0.005902 0.775962 0.015867 0.620 Uiso 1 1 calc R U . . . C15A C -0.0662(10) 0.7912(14) 0.0658(17) 0.539(14) Uani 1 1 d D U . . . H15A H -0.056309 0.780678 0.104525 0.647 Uiso 1 1 calc R U . . . H15B H -0.094758 0.757650 0.044443 0.647 Uiso 1 1 calc R U . . . C16A C -0.1053(16) 0.8542(14) 0.0541(19) 0.61(2) Uani 1 1 d D U . . . H16A H -0.147626 0.850646 0.063558 0.917 Uiso 1 1 calc R U . . . H16B H -0.077244 0.887364 0.075724 0.917 Uiso 1 1 calc R U . . . H16C H -0.115638 0.864369 0.015730 0.917 Uiso 1 1 calc R U . . . C1B C 0.2315(7) 0.8092(6) -0.0732(5) 0.200(5) Uani 1 1 d D U . . . H1BA H 0.215029 0.835015 -0.048115 0.240 Uiso 1 1 calc DR U . . . H1BB H 0.206348 0.822138 -0.110329 0.240 Uiso 1 1 calc R U . . . C2B C 0.3077(8) 0.8235(7) -0.0634(9) 0.305(7) Uani 1 1 d D U . . . H2B H 0.326193 0.811229 -0.024617 0.366 Uiso 1 1 calc R U . . . C3B C 0.3183(9) 0.8951(8) -0.0584(9) 0.358(9) Uani 1 1 d D U . . . H3BA H 0.306486 0.910293 -0.026373 0.430 Uiso 1 1 calc R U . . . H3BB H 0.366708 0.904837 -0.053116 0.430 Uiso 1 1 calc R U . . . C4B C 0.2748(14) 0.9288(9) -0.1085(9) 0.466(11) Uani 1 1 d D U . . . H4BA H 0.263915 0.899271 -0.139232 0.559 Uiso 1 1 calc R U . . . H4BB H 0.301784 0.963209 -0.117189 0.559 Uiso 1 1 calc R U . . . C5B C 0.2081(10) 0.9559(12) -0.1034(12) 0.536(12) Uani 1 1 d D U . . . H5BA H 0.203950 0.945807 -0.067313 0.644 Uiso 1 1 calc R U . . . H5BB H 0.169270 0.936815 -0.130878 0.644 Uiso 1 1 calc R U . . . C6B C 0.2063(17) 1.0278(11) -0.1111(10) 0.554(13) Uani 1 1 d D U . . . H6BA H 0.163464 1.044705 -0.107086 0.665 Uiso 1 1 calc R U . . . H6BB H 0.244497 1.047156 -0.083102 0.665 Uiso 1 1 calc R U . . . C7B C 0.211(2) 1.0440(10) -0.1672(11) 0.555(13) Uani 1 1 d D U . . . H7BA H 0.252157 1.023735 -0.172172 0.666 Uiso 1 1 calc R U . . . H7BB H 0.171212 1.027280 -0.194980 0.666 Uiso 1 1 calc R U . . . C8B C 0.2157(16) 1.1144(10) -0.1752(11) 0.560(14) Uani 1 1 d D U . . . H8BA H 0.262928 1.128750 -0.158706 0.671 Uiso 1 1 calc R U . . . H8BB H 0.186279 1.136434 -0.157322 0.671 Uiso 1 1 calc R U . . . C9B C 0.1926(19) 1.1296(13) -0.2367(11) 0.582(16) Uani 1 1 d D U . . . H9BA H 0.232141 1.143633 -0.247672 0.698 Uiso 1 1 calc R U . . . H9BB H 0.174295 1.091398 -0.257366 0.698 Uiso 1 1 calc R U . . . C10B C 0.1381(18) 1.1806(17) -0.2499(15) 0.61(2) Uani 1 1 d D U . . . H10D H 0.124361 1.189397 -0.288706 0.917 Uiso 1 1 calc R U . . . H10E H 0.098641 1.166488 -0.239570 0.917 Uiso 1 1 calc R U . . . H10F H 0.156416 1.218660 -0.229888 0.917 Uiso 1 1 calc R U . . . C11B C 0.3388(9) 0.7722(8) -0.0896(10) 0.325(8) Uani 1 1 d D U . . . H11C H 0.351312 0.736168 -0.064790 0.390 Uiso 1 1 calc R U . . . H11D H 0.304882 0.757896 -0.123174 0.390 Uiso 1 1 calc R U . . . C12B C 0.4019(9) 0.7959(10) -0.1028(10) 0.399(9) Uani 1 1 d D U . . . H12C H 0.413016 0.838542 -0.088274 0.479 Uiso 1 1 calc R U . . . H12D H 0.392743 0.797724 -0.142463 0.479 Uiso 1 1 calc R U . . . C13B C 0.4626(8) 0.7523(9) -0.0782(12) 0.459(11) Uani 1 1 d D U . . . H13C H 0.462762 0.740025 -0.041378 0.551 Uiso 1 1 calc R U . . . H13D H 0.457389 0.713906 -0.100240 0.551 Uiso 1 1 calc R U . . . C14B C 0.5303(9) 0.7834(11) -0.0753(11) 0.490(12) Uani 1 1 d D U . . . H14C H 0.523528 0.813319 -0.105446 0.588 Uiso 1 1 calc R U . . . H14D H 0.562978 0.751299 -0.079121 0.588 Uiso 1 1 calc R U . . . C15B C 0.5597(14) 0.8180(13) -0.0214(9) 0.491(13) Uani 1 1 d D U . . . H15C H 0.594632 0.791890 0.003804 0.589 Uiso 1 1 calc R U . . . H15D H 0.523247 0.826349 -0.004792 0.589 Uiso 1 1 calc R U . . . C16B C 0.5919(12) 0.8812(10) -0.0323(13) 0.482(17) Uani 1 1 d D U . . . H16D H 0.610757 0.903560 0.001821 0.722 Uiso 1 1 calc R U . . . H16E H 0.628147 0.872542 -0.048474 0.722 Uiso 1 1 calc R U . . . H16F H 0.556970 0.906900 -0.057045 0.722 Uiso 1 1 calc R U . . . C1C C 0.4479(5) 0.6436(6) 0.2963(5) 0.138(4) Uani 1 1 d D U . . . H1CA H 0.484712 0.660926 0.326706 0.165 Uiso 1 1 calc R U . . . H1CB H 0.467607 0.610108 0.279449 0.165 Uiso 1 1 calc R U . . . C2C C 0.3934(6) 0.6156(6) 0.3182(6) 0.177(5) Uani 1 1 d D U . . . H2CA H 0.358367 0.595313 0.288313 0.212 Uiso 1 1 calc R U . . . H2CB H 0.371368 0.649433 0.332703 0.212 Uiso 1 1 calc R U . . . C3C C 0.4230(8) 0.5675(8) 0.3628(6) 0.241(7) Uani 1 1 d D U . . . H3CA H 0.458830 0.587674 0.392238 0.289 Uiso 1 1 calc R U . . . H3CB H 0.386855 0.553403 0.377861 0.289 Uiso 1 1 calc R U . . . C4C C 0.4531(9) 0.5109(8) 0.3425(8) 0.285(8) Uani 1 1 d D U . . . H4CA H 0.493534 0.524093 0.332450 0.342 Uiso 1 1 calc R U . . . H4CB H 0.467858 0.480030 0.372054 0.342 Uiso 1 1 calc R U . . . C5C C 0.4035(10) 0.4806(11) 0.2947(10) 0.338(9) Uani 1 1 d D U . . . H5CA H 0.388966 0.510785 0.264655 0.406 Uiso 1 1 calc R U . . . H5CB H 0.362819 0.466967 0.304381 0.406 Uiso 1 1 calc R U . . . C6C C 0.4377(12) 0.4234(11) 0.2770(9) 0.345(10) Uani 1 1 d D U . . . H6CA H 0.408352 0.386197 0.273541 0.414 Uiso 1 1 calc R U . . . H6CB H 0.444711 0.431643 0.241587 0.414 Uiso 1 1 calc R U . . . C7C C 0.5049(12) 0.4120(12) 0.3191(13) 0.442(17) Uani 1 1 d D U . . . H7CA H 0.527250 0.376031 0.308474 0.662 Uiso 1 1 calc R U . . . H7CB H 0.533749 0.448978 0.322097 0.662 Uiso 1 1 calc R U . . . H7CC H 0.497510 0.403682 0.353946 0.662 Uiso 1 1 calc R U . . . C1D C 0.0532(6) 0.6464(6) -0.2959(5) 0.134(4) Uani 1 1 d D U . . . H1DA H 0.017392 0.665942 -0.325728 0.161 Uiso 1 1 calc R U . . . H1DB H 0.031809 0.613274 -0.280029 0.161 Uiso 1 1 calc R U . . . C2D C 0.1060(6) 0.6173(6) -0.3184(6) 0.177(5) Uani 1 1 d D U . . . H2DA H 0.140751 0.595822 -0.289055 0.213 Uiso 1 1 calc R U . . . H2DB H 0.128882 0.650427 -0.333030 0.213 Uiso 1 1 calc R U . . . C3D C 0.0728(8) 0.5701(7) -0.3635(5) 0.223(6) Uani 1 1 d D U . . . H3DA H 0.043104 0.592702 -0.394943 0.267 Uiso 1 1 calc R U . . . H3DB H 0.108571 0.548826 -0.375094 0.267 Uiso 1 1 calc R U . . . C4D C 0.0311(8) 0.5215(7) -0.3445(7) 0.244(7) Uani 1 1 d D U . . . H4DA H -0.003269 0.542856 -0.331250 0.293 Uiso 1 1 calc R U . . . H4DB H 0.006863 0.494843 -0.375414 0.293 Uiso 1 1 calc R U . . . C5D C 0.0750(9) 0.4813(9) -0.3003(8) 0.269(7) Uani 1 1 d D U . . . H5DA H 0.086702 0.504207 -0.265667 0.323 Uiso 1 1 calc R U . . . H5DB H 0.117664 0.471101 -0.308378 0.323 Uiso 1 1 calc R U . . . C6D C 0.0374(10) 0.4207(9) -0.2954(8) 0.268(8) Uani 1 1 d D U . . . H6DA H -0.010236 0.430568 -0.297998 0.322 Uiso 1 1 calc R U . . . H6DB H 0.037221 0.392536 -0.325641 0.322 Uiso 1 1 calc R U . . . C7D C 0.0705(9) 0.3883(8) -0.2427(7) 0.244(8) Uani 1 1 d D U . . . H7DA H 0.045556 0.349957 -0.240734 0.365 Uiso 1 1 calc R U . . . H7DB H 0.117461 0.377888 -0.240410 0.365 Uiso 1 1 calc R U . . . H7DC H 0.070050 0.415883 -0.212793 0.365 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 C1 0.118(8) 0.132(7) 0.197(8) 0.017(7) 0.091(6) 0.010(7) C2 0.114(8) 0.144(8) 0.195(8) -0.006(7) 0.093(6) 0.000(7) C3 0.114(8) 0.143(7) 0.172(8) -0.010(7) 0.083(6) 0.003(7) C4 0.098(7) 0.134(7) 0.165(8) -0.005(7) 0.077(6) -0.006(6) C5 0.100(7) 0.130(7) 0.161(7) 0.008(6) 0.088(6) 0.005(6) C6 0.101(7) 0.132(7) 0.179(8) 0.010(7) 0.093(6) 0.010(6) C7 0.108(7) 0.132(7) 0.139(7) -0.003(6) 0.077(5) 0.001(6) C8 0.103(7) 0.125(7) 0.138(7) -0.011(6) 0.065(5) 0.002(6) C9 0.113(7) 0.126(6) 0.121(6) 0.000(6) 0.060(6) 0.002(6) C10 0.114(7) 0.132(7) 0.124(6) 0.001(6) 0.061(6) -0.004(6) C11 0.113(7) 0.135(7) 0.124(6) -0.001(6) 0.065(6) -0.005(6) C12 0.111(7) 0.139(7) 0.133(6) -0.007(6) 0.069(6) -0.010(7) C13 0.108(7) 0.144(7) 0.124(6) 0.009(6) 0.064(5) -0.001(6) C14 0.116(7) 0.131(7) 0.126(6) 0.009(6) 0.058(6) -0.010(6) C15 0.102(7) 0.134(7) 0.131(6) 0.013(5) 0.057(6) -0.006(6) C16 0.095(7) 0.138(7) 0.136(7) 0.013(5) 0.055(6) -0.010(6) C17 0.084(6) 0.138(7) 0.130(7) 0.019(6) 0.046(5) 0.000(6) C18 0.089(6) 0.143(7) 0.134(6) 0.018(6) 0.044(5) -0.002(6) C19 0.070(6) 0.144(8) 0.132(7) 0.021(6) 0.039(6) 0.008(6) C20 0.081(6) 0.148(7) 0.140(7) 0.010(6) 0.050(5) 0.000(6) C21 0.079(6) 0.152(7) 0.138(6) 0.008(6) 0.056(5) -0.005(6) C22 0.095(7) 0.161(8) 0.125(7) 0.011(7) 0.051(6) -0.002(7) C23 0.102(9) 0.167(11) 0.123(8) 0.007(8) 0.041(7) 0.007(8) C24 0.101(7) 0.160(9) 0.113(8) 0.018(10) 0.034(6) 0.002(10) C25 0.092(7) 0.142(8) 0.138(7) 0.010(6) 0.052(6) -0.003(6) C26 0.088(6) 0.140(7) 0.144(7) 0.002(6) 0.058(6) -0.002(6) C27 0.087(6) 0.144(7) 0.143(7) -0.003(6) 0.065(6) -0.008(6) C28 0.106(7) 0.157(8) 0.152(8) -0.006(7) 0.066(6) -0.023(7) C29 0.104(8) 0.152(8) 0.167(8) -0.007(7) 0.062(7) -0.001(8) C30 0.100(8) 0.146(7) 0.172(9) -0.004(7) 0.068(7) 0.000(7) C31 0.093(7) 0.151(8) 0.161(9) 0.002(7) 0.051(6) 0.012(7) C32 0.102(7) 0.142(7) 0.128(6) 0.001(6) 0.060(6) -0.001(6) C33 0.100(7) 0.135(7) 0.127(6) -0.013(6) 0.051(5) -0.010(6) C34 0.082(6) 0.142(7) 0.131(6) -0.006(5) 0.051(5) -0.005(6) C35 0.089(6) 0.141(6) 0.133(6) -0.001(5) 0.063(5) 0.004(6) C36 0.100(7) 0.144(7) 0.122(6) -0.014(6) 0.055(5) 0.002(6) C37 0.090(6) 0.146(7) 0.121(6) -0.011(5) 0.054(5) -0.001(6) C38 0.081(6) 0.157(8) 0.123(7) -0.004(7) 0.038(6) 0.002(7) C39 0.080(6) 0.156(7) 0.127(7) -0.012(6) 0.048(5) -0.003(6) C40 0.080(6) 0.158(7) 0.130(7) -0.003(6) 0.046(5) 0.002(6) C41 0.086(7) 0.162(8) 0.140(7) -0.006(7) 0.049(6) -0.008(7) C42 0.105(7) 0.168(9) 0.132(7) -0.010(8) 0.042(6) 0.001(8) C43 0.102(9) 0.186(11) 0.134(9) -0.012(9) 0.047(8) -0.008(8) C44 0.120(9) 0.171(10) 0.133(9) -0.025(11) 0.030(7) -0.005(12) C45 0.070(6) 0.156(7) 0.141(7) 0.004(6) 0.047(6) -0.006(6) C46 0.089(7) 0.166(8) 0.157(8) 0.008(7) 0.051(6) 0.002(7) C47 0.098(8) 0.157(8) 0.168(8) 0.010(7) 0.059(7) 0.005(7) C48 0.098(7) 0.161(8) 0.161(8) 0.021(7) 0.060(7) 0.005(8) C49 0.086(6) 0.169(8) 0.152(8) 0.010(7) 0.057(6) -0.012(7) C50 0.071(6) 0.158(7) 0.141(7) 0.006(6) 0.057(5) -0.005(6) F1 0.149(6) 0.151(6) 0.181(7) -0.016(5) 0.073(5) -0.003(5) F2 0.144(6) 0.139(6) 0.203(7) -0.009(5) 0.062(5) 0.004(5) F3 0.151(6) 0.161(6) 0.222(8) 0.003(6) 0.063(6) -0.015(6) F4 0.132(5) 0.194(7) 0.168(6) 0.042(5) 0.050(5) 0.017(5) N1 0.127(7) 0.135(6) 0.188(8) 0.032(7) 0.085(6) 0.028(6) N2 0.131(7) 0.132(7) 0.220(9) 0.027(7) 0.094(6) 0.022(6) N3 0.132(7) 0.146(8) 0.221(8) -0.012(6) 0.104(6) -0.002(6) N4 0.119(7) 0.145(6) 0.186(8) -0.023(7) 0.086(6) 0.001(6) N5 0.116(6) 0.135(7) 0.156(7) 0.008(6) 0.081(6) 0.001(6) N6 0.100(6) 0.136(7) 0.137(7) -0.012(6) 0.066(5) -0.004(6) N7 0.125(6) 0.122(6) 0.126(6) -0.001(5) 0.056(5) -0.010(6) N8 0.158(10) 0.157(10) 0.128(8) 0.009(8) 0.040(7) -0.002(8) N9 0.130(8) 0.169(9) 0.140(9) 0.017(10) 0.014(7) 0.013(10) N10 0.136(7) 0.135(6) 0.125(6) 0.002(5) 0.067(5) 0.003(6) N11 0.113(8) 0.223(13) 0.135(8) -0.011(9) 0.043(7) 0.013(8) N12 0.161(10) 0.179(10) 0.115(8) -0.032(9) 0.030(7) -0.007(10) O1 0.135(7) 0.156(7) 0.128(6) -0.001(6) 0.031(5) -0.009(6) O2 0.120(6) 0.148(7) 0.139(6) -0.014(6) 0.044(5) -0.014(5) S1 0.142(3) 0.148(3) 0.220(4) 0.037(3) 0.090(3) 0.018(3) S2 0.144(3) 0.149(3) 0.216(4) -0.024(3) 0.081(3) -0.006(3) S3 0.109(2) 0.134(3) 0.142(3) 0.015(2) 0.0628(19) 0.0023(19) S4 0.108(2) 0.140(3) 0.134(2) 0.018(2) 0.0490(19) 0.0010(19) S5 0.101(2) 0.144(3) 0.143(3) -0.012(2) 0.0608(19) 0.0014(19) S6 0.103(2) 0.138(3) 0.122(2) -0.0052(19) 0.0421(17) 0.0016(18) C1A 0.212(11) 0.132(8) 0.169(10) -0.017(8) 0.038(9) 0.008(9) C2A 0.210(12) 0.216(11) 0.307(13) -0.025(11) 0.050(10) 0.086(10) C3A 0.274(15) 0.228(11) 0.313(16) 0.012(13) 0.051(13) 0.112(11) C4A 0.309(17) 0.233(12) 0.292(17) 0.007(14) 0.028(14) 0.115(12) C5A 0.354(19) 0.249(13) 0.339(19) -0.002(16) 0.033(15) 0.112(14) C6A 0.38(2) 0.272(16) 0.40(2) 0.000(17) 0.019(17) 0.074(16) C7A 0.44(2) 0.288(16) 0.47(3) 0.002(18) 0.050(19) 0.094(18) C8A 0.46(2) 0.33(2) 0.51(3) -0.011(18) 0.07(2) 0.112(19) C9A 0.46(3) 0.35(2) 0.51(3) -0.03(2) 0.07(2) 0.11(2) C10A 0.47(3) 0.34(3) 0.54(4) 0.01(2) 0.10(3) 0.16(3) C11A 0.201(12) 0.269(14) 0.387(17) -0.120(14) 0.048(13) 0.083(10) C12A 0.218(15) 0.368(18) 0.49(2) -0.137(17) 0.106(15) 0.057(14) C13A 0.258(18) 0.43(2) 0.60(2) -0.11(2) 0.077(18) 0.023(16) C14A 0.29(2) 0.47(2) 0.71(3) -0.09(2) 0.03(2) 0.05(2) C15A 0.29(2) 0.49(3) 0.77(3) -0.06(3) 0.05(2) 0.06(2) C16A 0.41(3) 0.49(4) 0.84(4) -0.18(4) 0.05(4) 0.11(3) C1B 0.249(11) 0.132(8) 0.202(11) 0.008(9) 0.045(11) -0.017(9) C2B 0.287(12) 0.224(12) 0.385(15) 0.073(12) 0.071(13) -0.090(11) C3B 0.373(17) 0.227(13) 0.458(19) 0.143(14) 0.099(16) -0.088(13) C4B 0.46(2) 0.338(17) 0.54(2) 0.141(17) 0.048(19) 0.005(17) C5B 0.49(2) 0.42(2) 0.62(2) 0.14(2) 0.05(2) 0.072(19) C6B 0.46(2) 0.45(2) 0.65(3) 0.20(2) 0.01(2) 0.12(2) C7B 0.43(2) 0.48(2) 0.68(3) 0.21(2) 0.04(2) 0.13(2) C8B 0.42(2) 0.48(3) 0.70(3) 0.20(2) 0.05(3) 0.12(2) C9B 0.44(3) 0.50(3) 0.71(3) 0.20(3) 0.03(3) 0.10(2) C10B 0.43(4) 0.49(4) 0.74(5) 0.13(3) -0.09(4) 0.09(3) C11B 0.238(13) 0.272(15) 0.474(19) 0.095(14) 0.122(14) -0.080(12) C12B 0.258(16) 0.373(19) 0.58(2) 0.124(18) 0.146(16) -0.081(14) C13B 0.255(16) 0.42(2) 0.68(2) 0.09(2) 0.11(2) -0.070(14) C14B 0.261(17) 0.43(2) 0.75(3) 0.07(2) 0.11(2) -0.096(16) C15B 0.248(19) 0.44(3) 0.75(3) 0.08(2) 0.11(2) -0.128(16) C16B 0.19(2) 0.42(3) 0.78(4) 0.15(3) 0.06(3) -0.10(2) C1C 0.102(7) 0.161(9) 0.156(9) 0.036(7) 0.049(6) 0.001(7) C2C 0.129(9) 0.219(12) 0.196(11) 0.076(9) 0.068(8) -0.001(8) C3C 0.175(12) 0.267(15) 0.281(15) 0.139(11) 0.070(11) -0.002(11) C4C 0.225(16) 0.268(17) 0.351(19) 0.120(14) 0.068(13) 0.011(13) C5C 0.288(19) 0.292(19) 0.41(2) 0.081(15) 0.060(16) -0.008(15) C6C 0.28(2) 0.29(2) 0.44(2) 0.113(17) 0.071(18) 0.010(17) C7C 0.34(3) 0.34(3) 0.55(4) 0.13(3) -0.01(2) 0.02(2) C1D 0.115(8) 0.163(9) 0.133(8) -0.015(7) 0.049(6) 0.009(7) C2D 0.158(10) 0.207(12) 0.181(11) -0.066(8) 0.073(8) 0.009(8) C3D 0.201(13) 0.255(14) 0.216(12) -0.091(9) 0.068(10) 0.001(10) C4D 0.211(15) 0.275(16) 0.229(14) -0.054(11) 0.040(11) -0.016(11) C5D 0.221(16) 0.314(19) 0.245(15) -0.024(12) 0.029(12) -0.015(13) C6D 0.197(16) 0.311(19) 0.248(16) -0.028(14) -0.006(14) -0.018(13) C7D 0.221(18) 0.29(2) 0.236(18) -0.008(14) 0.088(15) 0.021(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 C1 C6 116.1(18) . . ? N2 C1 C2 126.5(19) . . ? C6 C1 C2 117.4(17) . . ? C1 C2 C3 121.8(17) . . ? C1 C2 N3 127.3(18) . . ? C3 C2 N3 110.7(16) . . ? N4 C3 C4 126.4(17) . . ? N4 C3 C2 112.9(16) . . ? C4 C3 C2 120.7(17) . . ? N6 C4 C5 121.9(15) . . ? N6 C4 C3 119.7(16) . . ? C5 C4 C3 118.4(17) . . ? N5 C5 C4 124.1(15) . . ? N5 C5 C6 115.0(15) . . ? C4 C5 C6 120.9(16) . . ? N1 C6 C1 115.7(16) . . ? N1 C6 C5 123.7(16) . . ? C1 C6 C5 120.7(16) . . ? N5 C7 C12 118.5(14) . . ? N5 C7 C8 124.6(14) . . ? C12 C7 C8 117.0(15) . . ? N6 C8 C9 121.4(14) . . ? N6 C8 C7 119.9(15) . . ? C9 C8 C7 118.6(14) . . ? C33 C9 C8 129.0(14) . . ? C33 C9 C10 108.2(13) . . ? C8 C9 C10 122.8(13) . . ? N10 C10 C11 133.5(14) . . ? N10 C10 C9 107.2(12) . . ? C11 C10 C9 119.2(14) . . ? N7 C11 C10 134.8(14) . . ? N7 C11 C12 108.9(13) . . ? C10 C11 C12 116.3(14) . . ? C7 C12 C11 125.6(14) . . ? C7 C12 C13 130.3(15) . . ? C11 C12 C13 104.1(13) . . ? C14 C13 C12 108.7(13) . . ? C14 C13 S3 115.2(11) . . ? C12 C13 S3 136.0(12) . . ? C13 C14 N7 110.1(13) . . ? C13 C14 C15 109.4(13) . . ? N7 C14 C15 140.5(14) . . ? C16 C15 C14 116.1(13) . . ? C16 C15 S4 110.8(10) . . ? C14 C15 S4 132.9(11) . . ? C17 C16 C15 113.6(13) . . ? C17 C16 S3 137.0(12) . . ? C15 C16 S3 109.3(10) . . ? C16 C17 C18 115.8(13) . . ? C16 C17 C1C 118.0(13) . . ? C18 C17 C1C 126.1(13) . . ? C17 C18 C19 124.6(13) . . ? C17 C18 S4 109.9(11) . . ? C19 C18 S4 125.3(11) . . ? C18 C19 C20 134.4(13) . . ? C19 C20 C25 127.6(13) . . ? C19 C20 C21 125.4(13) . . ? C25 C20 C21 107.0(13) . . ? C22 C21 C27 126.1(13) . . ? C22 C21 C20 128.4(13) . . ? C27 C21 C20 105.5(11) . . ? C21 C22 C23 124.2(14) . . ? C21 C22 C24 123.1(13) . . ? C23 C22 C24 111.9(13) . . ? N8 C23 C22 176.6(17) . . ? N9 C24 C22 177.8(19) . . ? O1 C25 C26 125.7(13) . . ? O1 C25 C20 127.6(14) . . ? C26 C25 C20 106.7(12) . . ? C27 C26 C31 120.0 . . ? C27 C26 C25 112.1(10) . . ? C31 C26 C25 127.9(10) . . ? C26 C27 C28 120.0 . . ? C26 C27 C21 108.8(9) . . ? C28 C27 C21 131.2(9) . . ? C29 C28 C27 120.0 . . ? F1 C29 C30 119.9(9) . . ? F1 C29 C28 120.1(9) . . ? C30 C29 C28 120.0 . . ? F2 C30 C29 117.6(9) . . ? F2 C30 C31 122.3(9) . . ? C29 C30 C31 120.0 . . ? C30 C31 C26 120.0 . . ? C34 C32 C33 119.8(14) . . ? C34 C32 N10 133.6(14) . . ? C33 C32 N10 106.3(12) . . ? C9 C33 C32 110.3(13) . . ? C9 C33 S5 140.0(12) . . ? C32 C33 S5 109.6(11) . . ? C32 C34 C35 105.5(12) . . ? C32 C34 S6 142.4(11) . . ? C35 C34 S6 111.9(10) . . ? C36 C35 C34 113.8(12) . . ? C36 C35 S5 130.3(11) . . ? C34 C35 S5 115.4(10) . . ? C37 C36 C35 111.3(12) . . ? C37 C36 C1D 124.2(13) . . ? C35 C36 C1D 124.2(13) . . ? C38 C37 C36 123.6(13) . . ? C38 C37 S6 126.5(11) . . ? C36 C37 S6 109.9(10) . . ? C37 C38 C39 135.1(14) . . ? C38 C39 C40 129.3(14) . . ? C38 C39 C41 129.0(13) . . ? C40 C39 C41 101.6(13) . . ? C42 C40 C50 124.6(14) . . ? C42 C40 C39 124.0(14) . . ? C50 C40 C39 111.3(13) . . ? O2 C41 C45 126.4(14) . . ? O2 C41 C39 122.4(14) . . ? C45 C41 C39 111.0(13) . . ? C44 C42 C40 128.5(17) . . ? C44 C42 C43 110.7(16) . . ? C40 C42 C43 120.7(16) . . ? N11 C43 C42 176.4(18) . . ? N12 C44 C42 175.8(19) . . ? C41 C45 C46 130.5(10) . . ? C41 C45 C50 109.5(10) . . ? C46 C45 C50 120.0 . . ? C45 C46 C47 120.0 . . ? F3 C47 C48 118.5(9) . . ? F3 C47 C46 121.4(9) . . ? C48 C47 C46 120.0 . . ? F4 C48 C47 117.1(10) . . ? F4 C48 C49 122.8(10) . . ? C47 C48 C49 120.0 . . ? C50 C49 C48 120.0 . . ? C49 C50 C45 120.0 . . ? C49 C50 C40 133.4(10) . . ? C45 C50 C40 106.5(10) . . ? C6 N1 S1 102.2(12) . . ? C1 N2 S1 104.2(13) . . ? C2 N3 S2 105.7(11) . . ? C3 N4 S2 110.3(12) . . ? C7 N5 C5 111.1(12) . . ? C8 N6 C4 118.3(13) . . ? C1A N7 C14 115.3(11) . . ? C1A N7 C11 135.3(12) . . ? C14 N7 C11 108.2(12) . . ? C10 N10 C32 107.8(12) . . ? C10 N10 C1B 137.3(11) . . ? C32 N10 C1B 112.5(10) . . ? N2 S1 N1 101.9(7) . . ? N3 S2 N4 100.2(7) . . ? C13 S3 C16 89.8(6) . . ? C15 S4 C18 89.7(6) . . ? C35 S5 C33 89.5(6) . . ? C34 S6 C37 92.9(6) . . ? N7 C1A C2A 122.4(12) . . ? C1A C2A C11A 108.1(11) . . ? C1A C2A C3A 112.7(8) . . ? C11A C2A C3A 118.3(14) . . ? C4A C3A C2A 111.9(8) . . ? C5A C4A C3A 111.8(8) . . ? C4A C5A C6A 111.6(8) . . ? C7A C6A C5A 110.9(8) . . ? C6A C7A C8A 111.4(10) . . ? C7A C8A C9A 113.7(11) . . ? C8A C9A C10A 109.6(10) . . ? C2A C11A C12A 108.7(9) . . ? C13A C12A C11A 110.3(9) . . ? C12A C13A C14A 109.8(10) . . ? C15A C14A C13A 110.4(10) . . ? C14A C15A C16A 110.7(10) . . ? N10 C1B C2B 115.7(12) . . ? C11B C2B C1B 109.0(15) . . ? C11B C2B C3B 132.8(14) . . ? C1B C2B C3B 108.8(8) . . ? C4B C3B C2B 111.4(9) . . ? C3B C4B C5B 114.7(11) . . ? C4B C5B C6B 110.6(10) . . ? C7B C6B C5B 110.0(10) . . ? C8B C7B C6B 112.1(10) . . ? C7B C8B C9B 109.5(10) . . ? C10B C9B C8B 111.0(10) . . ? C12B C11B C2B 111.1(9) . . ? C11B C12B C13B 110.3(10) . . ? C14B C13B C12B 111.9(10) . . ? C13B C14B C15B 111.1(10) . . ? C14B C15B C16B 108.9(10) . . ? C17 C1C C2C 112.8(9) . . ? C1C C2C C3C 111.9(9) . . ? C4C C3C C2C 112.6(11) . . ? C5C C4C C3C 112.5(13) . . ? C4C C5C C6C 109.2(11) . . ? C7C C6C C5C 108.4(12) . . ? C36 C1D C2D 112.3(9) . . ? C1D C2D C3D 110.7(9) . . ? C4D C3D C2D 111.7(11) . . ? C5D C4D C3D 111.6(12) . . ? C4D C5D C6D 110.1(12) . . ? C7D C6D C5D 111.2(12) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N2 1.269(16) . ? C1 C6 1.427(19) . ? C1 C2 1.431(18) . ? C2 C3 1.452(19) . ? C2 N3 1.453(17) . ? C3 N4 1.312(16) . ? C3 C4 1.433(18) . ? C4 N6 1.339(15) . ? C4 C5 1.407(16) . ? C5 N5 1.385(15) . ? C5 C6 1.487(17) . ? C6 N1 1.309(15) . ? C7 N5 1.381(14) . ? C7 C12 1.388(16) . ? C7 C8 1.451(16) . ? C8 N6 1.313(14) . ? C8 C9 1.405(16) . ? C9 C33 1.355(15) . ? C9 C10 1.433(15) . ? C10 N10 1.392(14) . ? C10 C11 1.418(15) . ? C11 N7 1.396(14) . ? C11 C12 1.438(16) . ? C12 C13 1.449(16) . ? C13 C14 1.368(15) . ? C13 S3 1.755(13) . ? C14 N7 1.372(14) . ? C14 C15 1.411(16) . ? C15 C16 1.407(15) . ? C15 S4 1.757(13) . ? C16 C17 1.349(15) . ? C16 S3 1.767(13) . ? C17 C18 1.367(16) . ? C17 C1C 1.518(15) . ? C18 C19 1.375(15) . ? C18 S4 1.800(13) . ? C19 C20 1.405(15) . ? C20 C25 1.480(16) . ? C20 C21 1.513(16) . ? C21 C22 1.402(16) . ? C21 C27 1.478(14) . ? C22 C23 1.426(17) . ? C22 C24 1.516(18) . ? C23 N8 1.129(14) . ? C24 N9 1.095(16) . ? C25 O1 1.235(13) . ? C25 C26 1.429(15) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 F1 1.328(9) . ? C29 C30 1.3900 . ? C30 F2 1.316(9) . ? C30 C31 1.3900 . ? C32 C34 1.385(15) . ? C32 C33 1.394(15) . ? C32 N10 1.439(14) . ? C33 S5 1.767(13) . ? C34 C35 1.457(15) . ? C34 S6 1.659(13) . ? C35 C36 1.422(15) . ? C35 S5 1.753(13) . ? C36 C37 1.414(15) . ? C36 C1D 1.476(15) . ? C37 C38 1.372(15) . ? C37 S6 1.823(12) . ? C38 C39 1.374(15) . ? C39 C40 1.441(16) . ? C39 C41 1.478(17) . ? C40 C42 1.373(17) . ? C40 C50 1.437(14) . ? C41 O2 1.262(14) . ? C41 C45 1.379(15) . ? C42 C44 1.299(19) . ? C42 C43 1.420(18) . ? C43 N11 1.140(15) . ? C44 N12 1.181(17) . ? C45 C46 1.3900 . ? C45 C50 1.3900 . ? C46 C47 1.3900 . ? C47 F3 1.358(9) . ? C47 C48 1.3900 . ? C48 F4 1.302(9) . ? C48 C49 1.3900 . ? C49 C50 1.3900 . ? N1 S1 1.653(11) . ? N2 S1 1.633(13) . ? N3 S2 1.617(13) . ? N4 S2 1.621(11) . ? N7 C1A 1.359(13) . ? N10 C1B 1.512(14) . ? C1A C2A 1.516(8) . ? C2A C11A 1.523(9) . ? C2A C3A 1.539(8) . ? C3A C4A 1.538(8) . ? C4A C5A 1.514(8) . ? C5A C6A 1.536(9) . ? C6A C7A 1.523(9) . ? C7A C8A 1.524(10) . ? C8A C9A 1.527(10) . ? C9A C10A 1.562(10) . ? C11A C12A 1.556(10) . ? C12A C13A 1.536(10) . ? C13A C14A 1.556(10) . ? C14A C15A 1.525(10) . ? C15A C16A 1.557(10) . ? C1B C2B 1.550(9) . ? C2B C11B 1.533(10) . ? C2B C3B 1.551(9) . ? C3B C4B 1.525(10) . ? C4B C5B 1.539(10) . ? C5B C6B 1.554(10) . ? C6B C7B 1.533(10) . ? C7B C8B 1.529(10) . ? C8B C9B 1.559(10) . ? C9B C10B 1.535(10) . ? C11B C12B 1.532(9) . ? C12B C13B 1.542(10) . ? C13B C14B 1.533(10) . ? C14B C15B 1.538(10) . ? C15B C16B 1.574(10) . ? C1C C2C 1.528(9) . ? C2C C3C 1.535(10) . ? C3C C4C 1.527(11) . ? C4C C5C 1.501(11) . ? C5C C6C 1.552(12) . ? C6C C7C 1.508(12) . ? C1D C2D 1.519(9) . ? C2D C3D 1.544(10) . ? C3D C4D 1.525(11) . ? C4D C5D 1.505(11) . ? C5D C6D 1.537(12) . ? C6D C7D 1.504(11) . ?