#------------------------------------------------------------------------------ #$Date: 2019-06-01 03:26:27 +0300 (Sat, 01 Jun 2019) $ #$Revision: 215644 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/11/1551193.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_1551193 loop_ _publ_author_name 'Fataftah, Majed S.' 'Krzyaniak, Matthew D.' 'Vlaisavljevich, Bess' 'Wasielewski, Michael R.' 'Zadrozny, Joseph' 'Freedman, Danna' _publ_section_title ; Metal-Ligand Covalency Enables Room Temperature Molecular Qubit Candidates ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC00074G _journal_year 2019 _chemical_formula_moiety 'C18 H12 S6 V, 2(C24 H20 P)' _chemical_formula_sum 'C66 H52 P2 S6 V' _chemical_formula_weight 1150.31 _chemical_name_systematic 'tetraphenyl phosphonium vanadium tris-dithiocatechol' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc210d9s _audit_creation_date 2018-11-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2018-11-05 deposited with the CCDC. 2019-05-28 downloaded from the CCDC. ; _cell_angle_alpha 77.929(2) _cell_angle_beta 88.111(2) _cell_angle_gamma 60.715(2) _cell_formula_units_Z 4 _cell_length_a 13.7448(6) _cell_length_b 14.0207(6) _cell_length_c 33.4597(15) _cell_measurement_reflns_used 9877 _cell_measurement_temperature 100 _cell_measurement_theta_max 26.64 _cell_measurement_theta_min 2.36 _cell_volume 5481.4(4) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0533 _diffrn_reflns_av_unetI/netI 0.0777 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 88492 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.541 _diffrn_reflns_theta_min 0.624 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.511 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.7004 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0711 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.9394. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'dull dark red' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.394 _exptl_crystal_description block _exptl_crystal_F_000 2388 _exptl_crystal_preparation 'Synthesized in MeCN between VO(acac)2 and dithiocatechol with Ph4PBr' _exptl_crystal_recrystallization_method 'Crystallized from Et2O diffusion into MeCN' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.718 _refine_diff_density_min -0.350 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1351 _refine_ls_number_reflns 25012 _refine_ls_number_restraints 2286 _refine_ls_restrained_S_all 0.967 _refine_ls_R_factor_all 0.0813 _refine_ls_R_factor_gt 0.0497 _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^)+(0.0488P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0979 _refine_ls_wR_factor_ref 0.1082 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17727 _reflns_number_total 25012 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL jz5093_0m_a.res in P-1 jz5093_0m.res created by SHELXL-2016/6 at 12:49:01 on 05-Nov-2018 REM Old TITL jz5093_0m in P-1 REM SHELXT solution in P-1 REM R1 0.105, Rweak 0.006, Alpha 0.051, Orientation as input REM Formula found by SHELXT: C132 P4 S12 V2 CELL 0.71073 13.7448 14.0207 33.4597 77.929 88.111 60.715 ZERR 4 0.0006 0.0006 0.0015 0.002 0.002 0.002 LATT 1 SFAC C H P S V UNIT 264 208 8 24 4 DELU SIMU ISOR L.S. 4 PLAN 20 SIZE 0.13 0.11 0.08 TEMP -173.15 BOND $H list 4 fmap 2 acta OMIT 1 1 1 OMIT -1 0 1 OMIT 0 -1 1 OMIT -1 -1 1 OMIT 1 0 1 OMIT 1 1 2 OMIT 1 1 0 OMIT 0 1 1 OMIT 0 0 4 OMIT 0 1 2 OMIT 0 0 11 OMIT 0 0 14 OMIT 0 0 10 OMIT 0 0 25 OMIT -6 -4 2 OMIT -3 3 1 OMIT -6 -4 6 OMIT 1 0 0 OMIT 3 2 11 OMIT 4 -2 2 OMIT 3 6 5 OMIT -6 -4 12 OMIT 2 1 18 REM REM REM WGHT 0.048800 FVAR 0.23495 V001 5 0.172274 0.744458 0.375469 11.00000 0.01269 0.01168 = 0.01772 -0.00427 0.00091 -0.00520 V002 5 0.372467 0.241078 0.123978 11.00000 0.01351 0.01250 = 0.01923 -0.00472 0.00238 -0.00671 S003 4 0.553904 0.102038 0.155175 11.00000 0.01504 0.01762 = 0.01952 -0.00577 0.00166 -0.00857 S004 4 0.090538 0.828779 0.430735 11.00000 0.01805 0.01507 = 0.01662 -0.00407 0.00102 -0.00641 S005 4 0.207371 0.660526 0.318033 11.00000 0.01786 0.01540 = 0.01768 -0.00464 0.00182 -0.00780 S006 4 0.129066 0.600218 0.404272 11.00000 0.01774 0.01631 = 0.01927 -0.00495 0.00307 -0.00932 S007 4 0.188114 0.318325 0.092689 11.00000 0.01511 0.01611 = 0.02038 -0.00344 0.00163 -0.00670 S008 4 0.331096 0.644810 0.423351 11.00000 0.01496 0.01459 = 0.02090 -0.00298 -0.00063 -0.00618 S009 4 0.311626 0.140785 0.174481 11.00000 0.01588 0.01547 = 0.02194 -0.00255 0.00008 -0.00852 S00A 4 0.277047 0.826441 0.341367 11.00000 0.01852 0.01479 = 0.02267 -0.00328 0.00301 -0.00887 S00B 4 0.009731 0.899056 0.337544 11.00000 0.01583 0.01624 = 0.01743 -0.00492 0.00003 -0.00417 P00C 3 0.828316 0.444912 0.341642 11.00000 0.01418 0.01263 = 0.01366 -0.00324 0.00117 -0.00646 S00D 4 0.433513 0.146108 0.069416 11.00000 0.01565 0.01576 = 0.01987 -0.00540 0.00014 -0.00660 P00E 3 0.013181 -0.058626 0.090318 11.00000 0.01460 0.01330 = 0.01498 -0.00316 0.00274 -0.00727 P00F 3 0.498707 0.056668 0.405996 11.00000 0.01443 0.01353 = 0.01434 -0.00405 0.00255 -0.00728 S00G 4 0.383249 0.390426 0.079846 11.00000 0.02185 0.01830 = 0.01989 -0.00336 0.00137 -0.01226 S00H 4 0.364362 0.338420 0.174814 11.00000 0.02087 0.01527 = 0.01994 -0.00526 0.00244 -0.00861 P00I 3 0.730096 0.550808 0.159320 11.00000 0.01359 0.01265 = 0.01692 -0.00346 0.00143 -0.00647 C00J 1 0.853415 0.620297 0.197088 11.00000 0.01792 0.01411 = 0.01664 -0.00180 0.00276 -0.00778 AFIX 43 H00J 2 0.783489 0.681584 0.200585 11.00000 -1.20000 AFIX 0 C00K 1 0.382841 0.042785 0.426670 11.00000 0.01273 0.01450 = 0.01080 -0.00283 0.00012 -0.00644 C00L 1 0.945945 0.327592 0.327657 11.00000 0.01158 0.01375 = 0.01702 -0.00499 -0.00054 -0.00631 C00M 1 0.501029 0.169219 0.422851 11.00000 0.01423 0.01688 = 0.01495 -0.00536 0.00466 -0.00904 C00N 1 -0.107559 0.072411 0.067263 11.00000 0.01642 0.01443 = 0.01139 -0.00600 0.00335 -0.00748 C00O 1 0.717663 0.662581 0.294680 11.00000 0.01672 0.01823 = 0.01679 -0.00228 0.00256 -0.00881 AFIX 43 H00O 2 0.656224 0.650556 0.291778 11.00000 -1.20000 AFIX 0 C00P 1 0.987041 0.337733 0.289262 11.00000 0.01640 0.01380 = 0.01847 -0.00104 -0.00168 -0.00644 AFIX 43 H00P 2 0.958685 0.409402 0.271302 11.00000 -1.20000 AFIX 0 C00Q 1 0.611948 0.656488 0.178415 11.00000 0.01405 0.01437 = 0.02027 -0.00434 0.00004 -0.00826 C00R 1 0.556393 0.148141 0.460625 11.00000 0.01681 0.01450 = 0.01579 -0.00244 0.00290 -0.00698 AFIX 43 H00R 2 0.598896 0.073420 0.476159 11.00000 -1.20000 AFIX 0 C00S 1 0.707267 0.374443 0.303084 11.00000 0.01755 0.01587 = 0.01453 -0.00536 0.00483 -0.00762 AFIX 43 H00S 2 0.775902 0.327121 0.293061 11.00000 -1.20000 AFIX 0 C00T 1 0.856773 0.534604 0.181174 11.00000 0.01669 0.01750 = 0.01132 -0.00156 0.00222 -0.01014 C00U 1 0.163878 0.510615 0.370405 11.00000 0.00800 0.01527 = 0.02262 -0.00492 -0.00328 -0.00446 C00V 1 0.138259 -0.054918 0.075375 11.00000 0.01355 0.01022 = 0.01593 -0.00089 0.00043 -0.00373 C00W 1 0.194592 -0.102242 0.043125 11.00000 0.01709 0.01987 = 0.01473 -0.00411 -0.00157 -0.00939 AFIX 43 H00W 2 0.168667 -0.139339 0.029347 11.00000 -1.20000 AFIX 0 C00X 1 -0.095068 0.164191 0.049503 11.00000 0.01582 0.01746 = 0.01612 -0.00570 0.00418 -0.00957 AFIX 43 H00X 2 -0.022383 0.155495 0.046485 11.00000 -1.20000 AFIX 0 C00Y 1 0.704347 0.441821 0.328841 11.00000 0.01444 0.01167 = 0.01751 -0.00065 0.00148 -0.00715 C00Z 1 0.014787 -0.175293 0.075313 11.00000 0.01565 0.01562 = 0.02162 -0.00791 0.00752 -0.00927 C010 1 0.571481 0.625687 0.214702 11.00000 0.01727 0.01692 = 0.02099 -0.00407 -0.00133 -0.00658 AFIX 43 H010 2 0.603485 0.548755 0.227974 11.00000 -1.20000 AFIX 0 C011 1 0.786523 0.340569 0.207243 11.00000 0.01885 0.01976 = 0.01522 -0.00701 0.00570 -0.01046 AFIX 43 H011 2 0.834287 0.350699 0.223709 11.00000 -1.20000 AFIX 0 C012 1 -0.070720 0.984793 0.370598 11.00000 0.01440 0.01493 = 0.02205 -0.00601 0.00373 -0.00958 C013 1 0.295710 0.131520 0.440434 11.00000 0.02117 0.01553 = 0.01742 -0.00628 0.00387 -0.01026 AFIX 43 H013 2 0.301639 0.195395 0.441986 11.00000 -1.20000 AFIX 0 C014 1 0.641610 -0.143211 0.459853 11.00000 0.02006 0.02081 = 0.02118 -0.00874 0.00212 -0.00782 AFIX 43 H014 2 0.580035 -0.127835 0.476207 11.00000 -1.20000 AFIX 0 C015 1 0.726073 0.421549 0.172478 11.00000 0.01471 0.01301 = 0.01848 -0.00558 0.00444 -0.00699 C016 1 0.176129 0.175017 0.159399 11.00000 0.01623 0.01279 = 0.01817 -0.00879 0.00517 -0.00690 C017 1 0.439548 0.278537 0.399910 11.00000 0.01378 0.01649 = 0.01694 -0.00232 0.00002 -0.00800 AFIX 43 H017 2 0.402345 0.293016 0.374103 11.00000 -1.20000 AFIX 0 C018 1 -0.307996 0.190840 0.059540 11.00000 0.01628 0.02323 = 0.01555 -0.00471 0.00061 -0.01001 AFIX 43 H018 2 -0.380675 0.200301 0.063554 11.00000 -1.20000 AFIX 0 C019 1 0.776859 0.244496 0.217871 11.00000 0.02483 0.01626 = 0.01850 -0.00609 0.00922 -0.00994 AFIX 43 H019 2 0.818136 0.188490 0.241612 11.00000 -1.20000 AFIX 0 C01A 1 1.069237 0.243239 0.277327 11.00000 0.01983 0.02050 = 0.02034 -0.00761 0.00386 -0.00906 AFIX 43 H01A 2 1.097224 0.249823 0.251147 11.00000 -1.20000 AFIX 0 C01B 1 0.628931 -0.070689 0.422733 11.00000 0.01525 0.01372 = 0.01919 -0.00696 0.00058 -0.00737 C01C 1 0.819292 0.574807 0.315057 11.00000 0.01526 0.01497 = 0.01221 -0.00444 0.00214 -0.00817 C01D 1 0.614109 -0.051989 0.060600 11.00000 0.02198 0.01824 = 0.01970 -0.00575 0.00447 -0.01326 AFIX 43 H01D 2 0.579328 -0.037059 0.034248 11.00000 -1.20000 AFIX 0 C01E 1 0.613816 0.002643 0.124836 11.00000 0.01571 0.01400 = 0.01911 -0.00224 0.00475 -0.00992 C01F 1 0.374410 -0.051591 0.425081 11.00000 0.01795 0.01663 = 0.01671 -0.00677 0.00281 -0.00749 AFIX 43 H01F 2 0.434893 -0.113434 0.416707 11.00000 -1.20000 AFIX 0 C01G 1 0.609488 0.376617 0.292080 11.00000 0.02434 0.02163 = 0.02010 -0.00775 0.00234 -0.01495 AFIX 43 H01G 2 0.610967 0.331251 0.274325 11.00000 -1.20000 AFIX 0 C01H 1 0.193970 0.540571 0.331230 11.00000 0.00854 0.01460 = 0.02241 -0.00600 -0.00096 -0.00346 C01I 1 0.562321 0.024521 0.085952 11.00000 0.01292 0.01055 = 0.02115 -0.00181 0.00461 -0.00742 C01J 1 0.909321 0.593185 0.318286 11.00000 0.01802 0.01806 = 0.01800 -0.00194 0.00141 -0.00944 AFIX 43 H01J 2 0.979807 0.532875 0.330598 11.00000 -1.20000 AFIX 0 C01K 1 0.017476 0.269320 0.108980 11.00000 0.01558 0.01783 = 0.02106 -0.00970 0.00165 -0.00575 AFIX 43 H01K 2 -0.018102 0.317393 0.083143 11.00000 -1.20000 AFIX 0 C01L 1 0.952000 0.615997 0.207780 11.00000 0.02533 0.02211 = 0.01866 -0.00795 0.00166 -0.01447 AFIX 43 H01L 2 0.949928 0.674375 0.218607 11.00000 -1.20000 AFIX 0 C01M 1 -0.043714 -0.160743 0.039423 11.00000 0.02140 0.01941 = 0.01832 -0.00371 0.00715 -0.01149 AFIX 43 H01M 2 -0.090054 -0.087595 0.023225 11.00000 -1.20000 AFIX 0 C01N 1 0.190880 0.034488 0.448813 11.00000 0.01522 0.02770 = 0.01752 -0.00535 0.00273 -0.01281 AFIX 43 H01N 2 0.124149 0.032643 0.455753 11.00000 -1.20000 AFIX 0 C01O 1 0.200079 0.126217 0.451886 11.00000 0.01740 0.02014 = 0.02359 -0.00881 0.00548 -0.00712 AFIX 43 H01O 2 0.141079 0.185841 0.461830 11.00000 -1.20000 AFIX 0 C01P 1 -0.170127 1.085377 0.356622 11.00000 0.01564 0.01675 = 0.02622 -0.00356 -0.00153 -0.00864 AFIX 43 H01P 2 -0.194563 1.109264 0.328278 11.00000 -1.20000 AFIX 0 C01Q 1 0.988664 0.222372 0.354268 11.00000 0.01573 0.01862 = 0.01761 -0.00208 0.00240 -0.01023 AFIX 43 H01Q 2 0.961443 0.215268 0.380570 11.00000 -1.20000 AFIX 0 C01R 1 0.549212 0.236045 0.475318 11.00000 0.02024 0.02278 = 0.01605 -0.00732 0.00096 -0.01113 AFIX 43 H01R 2 0.586653 0.222102 0.501010 11.00000 -1.20000 AFIX 0 C01S 1 0.123296 0.249220 0.121715 11.00000 0.01675 0.01392 = 0.01857 -0.01074 0.00722 -0.00738 C01T 1 -0.214695 0.085659 0.071265 11.00000 0.01967 0.01775 = 0.01544 -0.00364 0.00220 -0.01248 AFIX 43 H01T 2 -0.223524 0.022309 0.082061 11.00000 -1.20000 AFIX 0 C01U 1 0.373830 0.484948 0.108751 11.00000 0.01241 0.01625 = 0.02963 -0.00389 -0.00162 -0.00793 C01V 1 0.960184 0.442489 0.177573 11.00000 0.01705 0.01444 = 0.01541 -0.00259 0.00170 -0.00668 AFIX 43 H01V 2 0.962827 0.382101 0.168026 11.00000 -1.20000 AFIX 0 C01W 1 0.161051 0.410092 0.381124 11.00000 0.01095 0.01683 = 0.02517 -0.00341 -0.00370 -0.00599 AFIX 43 H01W 2 0.142734 0.387923 0.407802 11.00000 -1.20000 AFIX 0 C01X 1 0.429401 0.685906 0.406534 11.00000 0.01451 0.01502 = 0.02637 -0.01318 0.00454 -0.00705 C01Y 1 1.053548 0.526684 0.202699 11.00000 0.01973 0.02778 = 0.01893 -0.00395 -0.00071 -0.01500 AFIX 43 H01Y 2 1.121043 0.525022 0.209439 11.00000 -1.20000 AFIX 0 C01Z 1 0.277312 -0.054988 0.435777 11.00000 0.02099 0.01661 = 0.01846 -0.00303 -0.00042 -0.01168 AFIX 43 H01Z 2 0.270435 -0.118292 0.434138 11.00000 -1.20000 AFIX 0 C020 1 1.071148 0.128294 0.342011 11.00000 0.01704 0.01275 = 0.02380 -0.00142 -0.00181 -0.00766 AFIX 43 H020 2 1.100530 0.056508 0.359966 11.00000 -1.20000 AFIX 0 C021 1 0.486912 0.345251 0.452365 11.00000 0.02357 0.01812 = 0.02228 -0.00834 0.00332 -0.01185 AFIX 43 H021 2 0.481599 0.405804 0.462593 11.00000 -1.20000 AFIX 0 C022 1 -0.295308 0.282339 0.041942 11.00000 0.01821 0.01615 = 0.02219 -0.00396 -0.00249 -0.00356 AFIX 43 H022 2 -0.359400 0.354510 0.033819 11.00000 -1.20000 AFIX 0 C023 1 0.368993 0.459311 0.151411 11.00000 0.00981 0.01248 = 0.02828 -0.00356 -0.00195 -0.00397 C024 1 0.744957 -0.238746 0.473110 11.00000 0.03050 0.01881 = 0.01850 -0.00475 -0.00374 -0.00834 AFIX 43 H024 2 0.753850 -0.289231 0.498375 11.00000 -1.20000 AFIX 0 C025 1 0.218203 0.470718 0.303407 11.00000 0.01538 0.01999 = 0.02119 -0.00631 -0.00240 -0.00731 AFIX 43 H025 2 0.237987 0.491282 0.276809 11.00000 -1.20000 AFIX 0 C026 1 -0.233505 1.150711 0.383519 11.00000 0.01173 0.01300 = 0.03605 -0.00442 0.00370 -0.00603 AFIX 43 H026 2 -0.301519 1.218220 0.373683 11.00000 -1.20000 AFIX 0 C027 1 0.647278 0.311173 0.158813 11.00000 0.01657 0.02035 = 0.03449 -0.01343 0.00276 -0.01024 AFIX 43 H027 2 0.600171 0.300626 0.142184 11.00000 -1.20000 AFIX 0 C028 1 0.707104 0.766523 0.278844 11.00000 0.02049 0.01615 = 0.02182 0.00090 0.00070 -0.00658 AFIX 43 H028 2 0.639147 0.825522 0.264160 11.00000 -1.20000 AFIX 0 C029 1 -0.034846 0.951262 0.412338 11.00000 0.01388 0.01465 = 0.02295 -0.00541 0.00409 -0.00840 C02A 1 -0.086585 -0.035006 0.164512 11.00000 0.01676 0.01594 = 0.01868 -0.00477 0.00223 -0.00923 AFIX 43 H02A 2 -0.156037 0.013294 0.148639 11.00000 -1.20000 AFIX 0 C02B 1 0.840435 0.431074 0.396101 11.00000 0.01525 0.01256 = 0.01360 -0.00250 -0.00102 -0.00376 C02C 1 1.058121 0.439353 0.187864 11.00000 0.01602 0.01778 = 0.01818 -0.00278 0.00099 -0.00689 AFIX 43 H02C 2 1.128355 0.377779 0.184823 11.00000 -1.20000 AFIX 0 C02D 1 -0.099736 1.018791 0.439328 11.00000 0.02371 0.02111 = 0.02137 -0.00786 0.00872 -0.01311 AFIX 43 H02D 2 -0.075889 0.996143 0.467707 11.00000 -1.20000 AFIX 0 C02E 1 -0.189219 0.268882 0.036143 11.00000 0.02461 0.01535 = 0.02360 -0.00261 0.00078 -0.01225 AFIX 43 H02E 2 -0.180923 0.331199 0.023044 11.00000 -1.20000 AFIX 0 C02F 1 0.177337 -0.001484 0.095655 11.00000 0.01800 0.01805 = 0.02506 -0.01182 0.00514 -0.00774 AFIX 43 H02F 2 0.139803 0.029884 0.117887 11.00000 -1.20000 AFIX 0 C02G 1 0.013233 -0.079848 0.145120 11.00000 0.02083 0.01561 = 0.01483 -0.00358 0.00338 -0.00994 C02H 1 0.433021 0.366323 0.415056 11.00000 0.01944 0.01379 = 0.02503 -0.00298 0.00120 -0.00737 AFIX 43 H02H 2 0.391154 0.441170 0.399562 11.00000 -1.20000 AFIX 0 C02I 1 0.408733 0.761113 0.368706 11.00000 0.01678 0.01659 = 0.02570 -0.01378 0.00589 -0.00802 C02J 1 -0.034023 -0.253726 0.027394 11.00000 0.02618 0.02843 = 0.02370 -0.01247 0.00910 -0.01867 AFIX 43 H02J 2 -0.073561 -0.244418 0.002840 11.00000 -1.20000 AFIX 0 C02K 1 0.509760 0.445167 0.307079 11.00000 0.01792 0.02432 = 0.02665 -0.00535 0.00253 -0.01425 AFIX 43 H02K 2 0.442914 0.446682 0.299524 11.00000 -1.20000 AFIX 0 C02L 1 0.326241 -0.040950 0.051434 11.00000 0.01791 0.02578 = 0.02414 -0.00277 0.00340 -0.01380 AFIX 43 H02L 2 0.390790 -0.036127 0.043193 11.00000 -1.20000 AFIX 0 C02M 1 0.656305 0.406771 0.148138 11.00000 0.01703 0.01555 = 0.02639 -0.00683 0.00252 -0.00620 AFIX 43 H02M 2 0.615147 0.462361 0.124290 11.00000 -1.20000 AFIX 0 C02N 1 0.603477 0.509984 0.343983 11.00000 0.02030 0.01600 = 0.01873 -0.00857 0.00612 -0.01001 AFIX 43 H02N 2 0.601439 0.555320 0.361847 11.00000 -1.20000 AFIX 0 C02O 1 0.531027 0.641718 0.429818 11.00000 0.02082 0.01999 = 0.02688 -0.01403 0.00253 -0.00701 AFIX 43 H02O 2 0.544805 0.592103 0.455757 11.00000 -1.20000 AFIX 0 C02P 1 0.015551 0.148463 0.171444 11.00000 0.02203 0.02395 = 0.02988 -0.01757 0.01665 -0.01593 AFIX 43 H02P 2 -0.021820 0.115816 0.188565 11.00000 -1.20000 AFIX 0 C02Q 1 0.725073 0.589308 0.104419 11.00000 0.01789 0.01542 = 0.01566 -0.00039 -0.00011 -0.01109 C02R 1 0.834797 -0.259923 0.449319 11.00000 0.01769 0.01710 = 0.03737 -0.01069 -0.00618 -0.00371 AFIX 43 H02R 2 0.905538 -0.324385 0.458697 11.00000 -1.20000 AFIX 0 C02S 1 0.184874 0.341895 0.353026 11.00000 0.01523 0.01559 = 0.03440 -0.00427 -0.00577 -0.00823 AFIX 43 H02S 2 0.181351 0.274519 0.360528 11.00000 -1.20000 AFIX 0 C02T 1 0.479427 0.089045 0.350955 11.00000 0.01794 0.01502 = 0.01518 -0.00509 0.00221 -0.00722 C02U 1 0.484785 0.706480 0.231623 11.00000 0.01995 0.02902 = 0.02025 -0.00887 0.00065 -0.01050 AFIX 43 H02U 2 0.457240 0.685066 0.256307 11.00000 -1.20000 AFIX 0 C02V 1 0.706500 0.230709 0.193599 11.00000 0.02239 0.01466 = 0.03320 -0.01139 0.01305 -0.01207 AFIX 43 H02V 2 0.699130 0.165471 0.201005 11.00000 -1.20000 AFIX 0 C02W 1 0.714936 -0.148573 0.073564 11.00000 0.02113 0.01647 = 0.02897 -0.00912 0.01248 -0.01162 AFIX 43 H02W 2 0.749472 -0.199699 0.056144 11.00000 -1.20000 AFIX 0 C02X 1 0.900523 0.470246 0.413726 11.00000 0.01767 0.01801 = 0.01886 -0.00424 0.00066 -0.00656 AFIX 43 H02X 2 0.931392 0.510331 0.396747 11.00000 -1.20000 AFIX 0 C02Y 1 0.795633 0.785068 0.284329 11.00000 0.02919 0.01661 = 0.02876 -0.00306 0.00671 -0.01280 AFIX 43 H02Y 2 0.786736 0.857824 0.274693 11.00000 -1.20000 AFIX 0 C02Z 1 0.081685 -0.282604 0.099510 11.00000 0.01658 0.01899 = 0.03237 -0.00549 0.00254 -0.01042 AFIX 43 H02Z 2 0.120636 -0.292439 0.124294 11.00000 -1.20000 AFIX 0 C030 1 0.438773 0.818506 0.212248 11.00000 0.01459 0.02326 = 0.03560 -0.01676 0.00300 -0.00573 AFIX 43 H030 2 0.380009 0.874143 0.223888 11.00000 -1.20000 AFIX 0 C031 1 0.719979 -0.094019 0.398698 11.00000 0.02025 0.02004 = 0.02927 -0.00590 0.00557 -0.01366 AFIX 43 H031 2 0.711232 -0.044896 0.373078 11.00000 -1.20000 AFIX 0 C032 1 0.409894 0.063604 0.331269 11.00000 0.01734 0.01816 = 0.01947 -0.00588 0.00302 -0.00886 AFIX 43 H032 2 0.365681 0.036648 0.346750 11.00000 -1.20000 AFIX 0 C033 1 0.121797 0.125091 0.184047 11.00000 0.02233 0.01844 = 0.02233 -0.01102 0.00854 -0.01090 AFIX 43 H033 2 0.157701 0.074951 0.209532 11.00000 -1.20000 AFIX 0 C034 1 0.368139 0.531940 0.174907 11.00000 0.01505 0.02040 = 0.02814 -0.00978 -0.00367 -0.00492 AFIX 43 H034 2 0.366972 0.514194 0.203857 11.00000 -1.20000 AFIX 0 C035 1 0.213508 0.372232 0.314400 11.00000 0.01524 0.02007 = 0.03437 -0.01440 -0.00193 -0.00610 AFIX 43 H035 2 0.229969 0.325633 0.295387 11.00000 -1.20000 AFIX 0 C036 1 1.110541 0.138814 0.303819 11.00000 0.01782 0.01532 = 0.02438 -0.00772 0.00287 -0.00658 AFIX 43 H036 2 1.166522 0.073950 0.295543 11.00000 -1.20000 AFIX 0 C037 1 0.563957 0.769297 0.159045 11.00000 0.01633 0.01928 = 0.03189 -0.00388 0.00412 -0.01050 AFIX 43 H037 2 0.590342 0.791025 0.134105 11.00000 -1.20000 AFIX 0 C038 1 -0.083579 -0.061209 0.206604 11.00000 0.02460 0.01820 = 0.02041 -0.00577 0.00771 -0.01163 AFIX 43 H038 2 -0.151366 -0.031315 0.219666 11.00000 -1.20000 AFIX 0 C039 1 0.824274 0.552885 0.084603 11.00000 0.02006 0.01455 = 0.01831 -0.00345 -0.00127 -0.00930 AFIX 43 H039 2 0.894475 0.515769 0.100198 11.00000 -1.20000 AFIX 0 C03A 1 0.896575 0.698174 0.303736 11.00000 0.02278 0.02469 = 0.02457 -0.00427 0.00368 -0.01581 AFIX 43 H03A 2 0.957316 0.710982 0.307038 11.00000 -1.20000 AFIX 0 C03B 1 0.288590 -0.094737 0.031347 11.00000 0.01943 0.03047 = 0.01564 -0.00741 0.00508 -0.01094 AFIX 43 H03B 2 0.327263 -0.126696 0.009381 11.00000 -1.20000 AFIX 0 C03C 1 0.715328 -0.097329 0.137668 11.00000 0.01393 0.01706 = 0.02312 -0.00104 0.00196 -0.00980 AFIX 43 H03C 2 0.749705 -0.114543 0.164312 11.00000 -1.20000 AFIX 0 C03D 1 -0.035754 0.219636 0.133772 11.00000 0.01404 0.02314 = 0.03353 -0.02034 0.00858 -0.00905 AFIX 43 H03D 2 -0.107726 0.234426 0.124907 11.00000 -1.20000 AFIX 0 C03E 1 0.271076 0.005728 0.083286 11.00000 0.01929 0.02279 = 0.02928 -0.01120 0.00307 -0.01177 AFIX 43 H03E 2 0.297350 0.042980 0.096820 11.00000 -1.20000 AFIX 0 C03F 1 0.819931 0.570933 0.042505 11.00000 0.02812 0.02122 = 0.01846 -0.00572 0.00531 -0.01452 AFIX 43 H03F 2 0.887517 0.544955 0.029226 11.00000 -1.20000 AFIX 0 C03G 1 0.622715 0.645822 0.080624 11.00000 0.01896 0.02924 = 0.02396 -0.00010 0.00043 -0.01383 AFIX 43 H03G 2 0.554656 0.671712 0.093607 11.00000 -1.20000 AFIX 0 C03H 1 0.405791 0.077922 0.289014 11.00000 0.02602 0.02405 = 0.02054 -0.00852 0.00051 -0.01352 AFIX 43 H03H 2 0.359040 0.059904 0.275626 11.00000 -1.20000 AFIX 0 C03I 1 0.468712 0.118009 0.266116 11.00000 0.03425 0.02358 = 0.01221 -0.00174 -0.00031 -0.01416 AFIX 43 H03I 2 0.466201 0.126451 0.237186 11.00000 -1.20000 AFIX 0 C03J 1 0.766019 -0.171074 0.112157 11.00000 0.01620 0.01444 = 0.03041 -0.00178 0.00724 -0.00845 AFIX 43 H03J 2 0.835870 -0.237243 0.120996 11.00000 -1.20000 AFIX 0 C03K 1 0.506979 0.511416 0.332994 11.00000 0.01645 0.02121 = 0.02785 -0.00784 0.00545 -0.00927 AFIX 43 H03K 2 0.438372 0.557976 0.343224 11.00000 -1.20000 AFIX 0 C03L 1 0.371998 0.584805 0.090335 11.00000 0.01353 0.01793 = 0.03373 0.00032 -0.00144 -0.00802 AFIX 43 H03L 2 0.372786 0.603820 0.061403 11.00000 -1.20000 AFIX 0 C03M 1 0.033440 -0.360261 0.051251 11.00000 0.02161 0.01933 = 0.04434 -0.01586 0.01417 -0.01377 AFIX 43 H03M 2 0.040259 -0.423840 0.042891 11.00000 -1.20000 AFIX 0 C03N 1 0.017261 -0.130747 0.230171 11.00000 0.03621 0.02415 = 0.01165 -0.00157 0.00085 -0.01348 AFIX 43 H03N 2 0.018596 -0.148758 0.259215 11.00000 -1.20000 AFIX 0 C03O 1 0.611242 0.669424 0.415511 11.00000 0.01439 0.03066 = 0.04291 -0.02746 0.00596 -0.00903 AFIX 43 H03O 2 0.679144 0.639992 0.431844 11.00000 -1.20000 AFIX 0 C03P 1 0.492790 0.784833 0.354113 11.00000 0.02477 0.01804 = 0.03267 -0.01486 0.01090 -0.01338 AFIX 43 H03P 2 0.481035 0.832383 0.327835 11.00000 -1.20000 AFIX 0 C03Q 1 0.541228 0.131756 0.327591 11.00000 0.02838 0.02870 = 0.02045 -0.00827 0.00447 -0.02093 AFIX 43 H03Q 2 0.587259 0.151112 0.340703 11.00000 -1.20000 AFIX 0 C03R 1 -0.197372 1.117277 0.424866 11.00000 0.02138 0.01702 = 0.03300 -0.00905 0.01105 -0.01053 AFIX 43 H03R 2 -0.240241 1.162588 0.443249 11.00000 -1.20000 AFIX 0 C03S 1 0.822772 -0.188700 0.412274 11.00000 0.01891 0.01868 = 0.04595 -0.01402 0.00937 -0.01111 AFIX 43 H03S 2 0.884696 -0.204402 0.396084 11.00000 -1.20000 AFIX 0 C03T 1 0.369055 0.656168 0.113731 11.00000 0.01361 0.01520 = 0.04935 -0.00090 -0.00571 -0.00759 AFIX 43 H03T 2 0.367065 0.724313 0.100841 11.00000 -1.20000 AFIX 0 C03U 1 0.915183 0.450818 0.455831 11.00000 0.02851 0.02249 = 0.02400 -0.00593 -0.00440 -0.01249 AFIX 43 H03U 2 0.957118 0.476783 0.467675 11.00000 -1.20000 AFIX 0 C03V 1 0.718678 0.626270 0.019340 11.00000 0.03469 0.03126 = 0.01513 -0.00080 -0.00084 -0.01944 AFIX 43 H03V 2 0.716728 0.638331 -0.009708 11.00000 -1.20000 AFIX 0 C03W 1 0.090644 -0.374446 0.087013 11.00000 0.01779 0.01570 = 0.04740 -0.00771 0.00343 -0.00770 AFIX 43 H03W 2 0.136519 -0.447740 0.103188 11.00000 -1.20000 AFIX 0 C03X 1 0.368990 0.628715 0.156055 11.00000 0.01387 0.01640 = 0.04828 -0.01406 -0.00636 -0.00363 AFIX 43 H03X 2 0.369536 0.676932 0.172104 11.00000 -1.20000 AFIX 0 C03Y 1 0.477817 0.850031 0.176015 11.00000 0.02120 0.01557 = 0.04541 -0.00720 0.00484 -0.00862 AFIX 43 H03Y 2 0.445521 0.927029 0.162799 11.00000 -1.20000 AFIX 0 C03Z 1 0.535618 0.145892 0.285587 11.00000 0.03807 0.03159 = 0.01996 -0.00533 0.00839 -0.02506 AFIX 43 H03Z 2 0.577891 0.174950 0.269851 11.00000 -1.20000 AFIX 0 C040 1 0.593191 0.739880 0.377485 11.00000 0.01950 0.02733 = 0.04655 -0.02722 0.01524 -0.01575 AFIX 43 H040 2 0.649261 0.757454 0.367392 11.00000 -1.20000 AFIX 0 C041 1 0.114084 -0.148536 0.169037 11.00000 0.02047 0.02803 = 0.02138 -0.00652 0.00261 -0.00586 AFIX 43 H041 2 0.182328 -0.178358 0.156247 11.00000 -1.20000 AFIX 0 C042 1 0.115640 -0.173600 0.211157 11.00000 0.02507 0.02973 = 0.02086 -0.00114 -0.00382 -0.00592 AFIX 43 H042 2 0.184954 -0.220728 0.227221 11.00000 -1.20000 AFIX 0 C043 1 0.795101 0.373046 0.421746 11.00000 0.03679 0.02324 = 0.01593 -0.00460 0.00111 -0.01799 AFIX 43 H043 2 0.754205 0.345541 0.410203 11.00000 -1.20000 AFIX 0 C044 1 0.620157 0.664097 0.038469 11.00000 0.02505 0.03830 = 0.02148 0.00241 -0.00558 -0.01433 AFIX 43 H044 2 0.550381 0.702847 0.022519 11.00000 -1.20000 AFIX 0 C045 1 0.869646 0.394161 0.480878 11.00000 0.04815 0.02700 = 0.01448 -0.00216 -0.00426 -0.01851 AFIX 43 H045 2 0.879691 0.381783 0.509828 11.00000 -1.20000 AFIX 0 C046 1 0.809656 0.355562 0.463927 11.00000 0.05078 0.02928 = 0.02042 -0.00199 0.00511 -0.02705 AFIX 43 H046 2 0.778062 0.316742 0.481218 11.00000 -1.20000 AFIX 0 HKLF 4 REM jz5093_0m_a.res in P-1 REM R1 = 0.0497 for 17727 Fo > 4sig(Fo) and 0.0813 for all 25012 data REM 1351 parameters refined using 2286 restraints END WGHT 0.0487 0.0000 REM Highest difference peak 0.718, deepest hole -0.350, 1-sigma level 0.081 Q1 1 0.7600 0.4432 0.3382 11.00000 0.05 0.50 Q2 1 0.4357 0.0486 0.4141 11.00000 0.05 0.44 Q3 1 0.0168 -0.1198 0.0802 11.00000 0.05 0.43 Q4 1 -0.0581 0.0070 0.0764 11.00000 0.05 0.41 Q5 1 0.9026 0.3746 0.3316 11.00000 0.05 0.41 Q6 1 0.4922 0.0795 0.3750 11.00000 0.05 0.41 Q7 1 0.9581 0.2730 0.3336 11.00000 0.05 0.40 Q8 1 0.0779 0.7613 0.3771 11.00000 0.05 0.40 Q9 1 0.7948 0.5556 0.1648 11.00000 0.05 0.40 Q10 1 0.5120 0.1164 0.4166 11.00000 0.05 0.39 Q11 1 0.7798 0.6219 0.3099 11.00000 0.05 0.39 Q12 1 0.6576 0.4667 0.3408 11.00000 0.05 0.38 Q13 1 0.1201 0.3828 0.0732 11.00000 0.05 0.37 Q14 1 0.8369 0.4462 0.3706 11.00000 0.05 0.37 Q15 1 0.7384 0.4741 0.1710 11.00000 0.05 0.37 Q16 1 0.6026 0.7134 0.1743 11.00000 0.05 0.37 Q17 1 0.7220 0.5747 0.1271 11.00000 0.05 0.37 Q18 1 0.0038 -0.0597 0.1206 11.00000 0.05 0.37 Q19 1 0.2013 0.5913 0.3271 11.00000 0.05 0.36 Q20 1 0.0071 -0.0330 0.1179 11.00000 0.05 0.36 REM The information below was added by Olex2. REM REM R1 = 0.0497 for 17727 Fo > 4sig(Fo) and 0.0813 for all 88662 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.72, deepest hole -0.35 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0813 REM R1_gt = 0.0497 REM wR_ref = 0.1082 REM GOOF = 1.012 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 88662 REM Reflections_gt = 17727 REM Parameters = n/a REM Hole = -0.35 REM Peak = 0.72 REM Flack = n/a ; _cod_data_source_file c9sc00074g2.cif _cod_data_source_block jz5093_0m _cod_database_code 1551193 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.960 _shelx_estimated_absorpt_t_min 0.937 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma for terminal atoms of 0.2 4.a Aromatic/amide H refined with riding coordinates: C00J(H00J), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C013(H013), C014(H014), C017(H017), C018(H018), C019(H019), C01A(H01A), C01D(H01D), C01F(H01F), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02H(H02H), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02R(H02R), C02S(H02S), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L), C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C045(H045), C046(H046) ; _olex2_exptl_crystal_mounting_method 'Maounted using paratone N' _olex2_submission_special_instructions 'No special instructions were received' 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 V001 V 0.17227(3) 0.74446(3) 0.37547(2) 0.01421(10) Uani 1 1 d . U V002 V 0.37247(3) 0.24108(3) 0.12398(2) 0.01477(10) Uani 1 1 d . U S003 S 0.55390(5) 0.10204(5) 0.15518(2) 0.01689(14) Uani 1 1 d . U S004 S 0.09054(5) 0.82878(5) 0.43074(2) 0.01725(14) Uani 1 1 d . U S005 S 0.20737(5) 0.66053(5) 0.31803(2) 0.01700(14) Uani 1 1 d . U S006 S 0.12907(5) 0.60022(5) 0.40427(2) 0.01724(14) Uani 1 1 d . U S007 S 0.18811(5) 0.31833(5) 0.09269(2) 0.01775(14) Uani 1 1 d . U S008 S 0.33110(5) 0.64481(5) 0.42335(2) 0.01741(14) Uani 1 1 d . U S009 S 0.31163(5) 0.14078(5) 0.17448(2) 0.01765(14) Uani 1 1 d . U S00A S 0.27705(5) 0.82644(5) 0.34137(2) 0.01855(14) Uani 1 1 d . U S00B S 0.00973(5) 0.89906(5) 0.33754(2) 0.01792(14) Uani 1 1 d . U P00C P 0.82832(5) 0.44491(5) 0.34164(2) 0.01350(14) Uani 1 1 d . U S00D S 0.43351(5) 0.14611(5) 0.06942(2) 0.01733(14) Uani 1 1 d . U P00E P 0.01318(5) -0.05863(5) 0.09032(2) 0.01416(14) Uani 1 1 d . U P00F P 0.49871(5) 0.05667(5) 0.40600(2) 0.01381(14) Uani 1 1 d . U S00G S 0.38325(5) 0.39043(5) 0.07985(2) 0.01911(14) Uani 1 1 d . U S00H S 0.36436(5) 0.33842(5) 0.17481(2) 0.01862(14) Uani 1 1 d . U P00I P 0.73010(5) 0.55081(5) 0.15932(2) 0.01436(14) Uani 1 1 d . U C00J C 0.85341(19) 0.62030(19) 0.19709(7) 0.0166(5) Uani 1 1 d . U H00J H 0.783489 0.681584 0.200585 0.020 Uiso 1 1 calc R . C00K C 0.38284(17) 0.04279(18) 0.42667(7) 0.0128(5) Uani 1 1 d . U C00L C 0.94595(17) 0.32759(19) 0.32766(7) 0.0138(5) Uani 1 1 d . U C00M C 0.50103(18) 0.16922(19) 0.42285(7) 0.0145(5) Uani 1 1 d . U C00N C -0.10756(18) 0.07241(19) 0.06726(7) 0.0137(5) Uani 1 1 d . U C00O C 0.71766(19) 0.66258(19) 0.29468(7) 0.0175(5) Uani 1 1 d . U H00O H 0.656224 0.650556 0.291778 0.021 Uiso 1 1 calc R . C00P C 0.98704(18) 0.3377(2) 0.28926(7) 0.0170(5) Uani 1 1 d . U H00P H 0.958685 0.409402 0.271302 0.020 Uiso 1 1 calc R . C00Q C 0.61195(18) 0.65649(19) 0.17841(7) 0.0156(5) Uani 1 1 d . U C00R C 0.55639(18) 0.1481(2) 0.46063(7) 0.0162(5) Uani 1 1 d . U H00R H 0.598896 0.073420 0.476159 0.019 Uiso 1 1 calc R . C00S C 0.70727(19) 0.37444(19) 0.30308(7) 0.0160(5) Uani 1 1 d . U H00S H 0.775902 0.327121 0.293061 0.019 Uiso 1 1 calc R . C00T C 0.85677(18) 0.53460(19) 0.18117(7) 0.0147(5) Uani 1 1 d . U C00U C 0.16388(17) 0.51062(19) 0.37041(7) 0.0156(5) Uani 1 1 d . U C00V C 0.13826(18) -0.05492(18) 0.07537(7) 0.0145(5) Uani 1 1 d . U C00W C 0.19459(18) -0.10224(19) 0.04313(7) 0.0170(5) Uani 1 1 d . U H00W H 0.168667 -0.139339 0.029347 0.020 Uiso 1 1 calc R . C00X C -0.09507(18) 0.16419(19) 0.04950(7) 0.0156(5) Uani 1 1 d . U H00X H -0.022383 0.155495 0.046485 0.019 Uiso 1 1 calc R . C00Y C 0.70435(18) 0.44182(18) 0.32884(7) 0.0147(5) Uani 1 1 d . U C00Z C 0.01479(18) -0.17529(19) 0.07531(7) 0.0165(5) Uani 1 1 d . U C010 C 0.57148(18) 0.6257(2) 0.21470(7) 0.0192(6) Uani 1 1 d . U H010 H 0.603485 0.548755 0.227974 0.023 Uiso 1 1 calc R . C011 C 0.78652(19) 0.34057(19) 0.20724(7) 0.0171(5) Uani 1 1 d . U H011 H 0.834287 0.350699 0.223709 0.021 Uiso 1 1 calc R . C012 C -0.07072(18) 0.98479(19) 0.37060(7) 0.0158(5) Uani 1 1 d . U C013 C 0.29571(18) 0.13152(19) 0.44043(7) 0.0171(5) Uani 1 1 d . U H013 H 0.301639 0.195395 0.441986 0.021 Uiso 1 1 calc R . C014 C 0.64161(19) -0.1432(2) 0.45985(8) 0.0210(6) Uani 1 1 d . U H014 H 0.580035 -0.127835 0.476207 0.025 Uiso 1 1 calc R . C015 C 0.72607(18) 0.42155(19) 0.17248(7) 0.0151(5) Uani 1 1 d . U C016 C 0.17613(18) 0.17502(19) 0.15940(7) 0.0150(5) Uani 1 1 d . U C017 C 0.43955(18) 0.27854(19) 0.39991(7) 0.0157(5) Uani 1 1 d . U H017 H 0.402345 0.293016 0.374103 0.019 Uiso 1 1 calc R . C018 C -0.30800(19) 0.1908(2) 0.05954(7) 0.0181(5) Uani 1 1 d . U H018 H -0.380675 0.200301 0.063554 0.022 Uiso 1 1 calc R . C019 C 0.77686(19) 0.2445(2) 0.21787(8) 0.0198(6) Uani 1 1 d . U H019 H 0.818136 0.188490 0.241612 0.024 Uiso 1 1 calc R . C01A C 1.06924(19) 0.2432(2) 0.27733(8) 0.0202(6) Uani 1 1 d . U H01A H 1.097224 0.249823 0.251147 0.024 Uiso 1 1 calc R . C01B C 0.62893(18) -0.07069(19) 0.42273(7) 0.0154(5) Uani 1 1 d . U C01C C 0.81929(18) 0.57481(19) 0.31506(7) 0.0136(5) Uani 1 1 d . U C01D C 0.61411(19) -0.05199(19) 0.06060(8) 0.0183(5) Uani 1 1 d . U H01D H 0.579328 -0.037059 0.034248 0.022 Uiso 1 1 calc R . C01E C 0.61382(18) 0.00264(19) 0.12484(7) 0.0155(5) Uani 1 1 d . U C01F C 0.37441(19) -0.05159(19) 0.42508(7) 0.0171(5) Uani 1 1 d . U H01F H 0.434893 -0.113434 0.416707 0.020 Uiso 1 1 calc R . C01G C 0.60949(19) 0.3766(2) 0.29208(7) 0.0199(6) Uani 1 1 d . U H01G H 0.610967 0.331251 0.274325 0.024 Uiso 1 1 calc R . C01H C 0.19397(17) 0.54057(19) 0.33123(7) 0.0158(5) Uani 1 1 d . U C01I C 0.56232(18) 0.02452(18) 0.08595(7) 0.0145(5) Uani 1 1 d . U C01J C 0.90932(19) 0.5932(2) 0.31829(7) 0.0181(5) Uani 1 1 d . U H01J H 0.979807 0.532875 0.330598 0.022 Uiso 1 1 calc R . C01K C 0.01748(18) 0.26932(19) 0.10898(8) 0.0184(5) Uani 1 1 d . U H01K H -0.018102 0.317393 0.083143 0.022 Uiso 1 1 calc R . C01L C 0.95200(19) 0.6160(2) 0.20778(7) 0.0202(6) Uani 1 1 d . U H01L H 0.949928 0.674375 0.218607 0.024 Uiso 1 1 calc R . C01M C -0.04371(19) -0.1607(2) 0.03942(7) 0.0193(6) Uani 1 1 d . U H01M H -0.090054 -0.087595 0.023225 0.023 Uiso 1 1 calc R . C01N C 0.19088(19) 0.0345(2) 0.44881(7) 0.0191(6) Uani 1 1 d . U H01N H 0.124149 0.032643 0.455753 0.023 Uiso 1 1 calc R . C01O C 0.20008(19) 0.1262(2) 0.45189(7) 0.0208(6) Uani 1 1 d . U H01O H 0.141079 0.185841 0.461830 0.025 Uiso 1 1 calc R . C01P C -0.17013(18) 1.08538(19) 0.35662(8) 0.0194(6) Uani 1 1 d . U H01P H -0.194563 1.109264 0.328278 0.023 Uiso 1 1 calc R . C01Q C 0.98866(18) 0.22237(19) 0.35427(7) 0.0169(5) Uani 1 1 d . U H01Q H 0.961443 0.215268 0.380570 0.020 Uiso 1 1 calc R . C01R C 0.54921(19) 0.2360(2) 0.47532(7) 0.0189(6) Uani 1 1 d . U H01R H 0.586653 0.222102 0.501010 0.023 Uiso 1 1 calc R . C01S C 0.12330(18) 0.24922(19) 0.12171(7) 0.0154(5) Uani 1 1 d . U C01T C -0.21469(18) 0.0857(2) 0.07126(7) 0.0162(5) Uani 1 1 d . U H01T H -0.223524 0.022309 0.082061 0.019 Uiso 1 1 calc R . C01U C 0.37383(18) 0.48495(19) 0.10875(8) 0.0192(6) Uani 1 1 d . U C01V C 0.96018(18) 0.44249(19) 0.17757(7) 0.0162(5) Uani 1 1 d . U H01V H 0.962827 0.382101 0.168026 0.019 Uiso 1 1 calc R . C01W C 0.16105(17) 0.41009(19) 0.38112(8) 0.0181(5) Uani 1 1 d . U H01W H 0.142734 0.387923 0.407802 0.022 Uiso 1 1 calc R . C01X C 0.42940(18) 0.68591(19) 0.40653(8) 0.0174(5) Uani 1 1 d . U C01Y C 1.0535(2) 0.5267(2) 0.20270(7) 0.0208(6) Uani 1 1 d . U H01Y H 1.121043 0.525022 0.209439 0.025 Uiso 1 1 calc R . C01Z C 0.27731(19) -0.0550(2) 0.43578(7) 0.0177(5) Uani 1 1 d . U H01Z H 0.270435 -0.118292 0.434138 0.021 Uiso 1 1 calc R . C020 C 1.07115(18) 0.1283(2) 0.34201(8) 0.0181(5) Uani 1 1 d . U H020 H 1.100530 0.056508 0.359966 0.022 Uiso 1 1 calc R . C021 C 0.48691(19) 0.3453(2) 0.45236(7) 0.0200(6) Uani 1 1 d . U H021 H 0.481599 0.405804 0.462593 0.024 Uiso 1 1 calc R . C022 C -0.29531(19) 0.2823(2) 0.04194(7) 0.0210(6) Uani 1 1 d . U H022 H -0.359400 0.354510 0.033819 0.025 Uiso 1 1 calc R . C023 C 0.36899(18) 0.45931(19) 0.15141(8) 0.0176(5) Uani 1 1 d . U C024 C 0.7450(2) -0.2387(2) 0.47311(8) 0.0240(6) Uani 1 1 d . U H024 H 0.753850 -0.289231 0.498375 0.029 Uiso 1 1 calc R . C025 C 0.21820(18) 0.47072(19) 0.30341(8) 0.0191(6) Uani 1 1 d . U H025 H 0.237987 0.491282 0.276809 0.023 Uiso 1 1 calc R . C026 C -0.23350(19) 1.1507(2) 0.38352(8) 0.0205(6) Uani 1 1 d . U H026 H -0.301519 1.218220 0.373683 0.025 Uiso 1 1 calc R . C027 C 0.64728(19) 0.3112(2) 0.15881(8) 0.0221(6) Uani 1 1 d . U H027 H 0.600171 0.300626 0.142184 0.027 Uiso 1 1 calc R . C028 C 0.7071(2) 0.7665(2) 0.27884(8) 0.0214(6) Uani 1 1 d . U H028 H 0.639147 0.825522 0.264160 0.026 Uiso 1 1 calc R . C029 C -0.03485(18) 0.95126(19) 0.41234(7) 0.0164(5) Uani 1 1 d . U C02A C -0.08659(19) -0.03501(19) 0.16451(7) 0.0165(5) Uani 1 1 d . U H02A H -0.156037 0.013294 0.148639 0.020 Uiso 1 1 calc R . C02B C 0.84043(18) 0.43107(19) 0.39610(7) 0.0152(5) Uani 1 1 d . U C02C C 1.05812(19) 0.4394(2) 0.18786(7) 0.0182(5) Uani 1 1 d . U H02C H 1.128355 0.377779 0.184823 0.022 Uiso 1 1 calc R . C02D C -0.09974(19) 1.0188(2) 0.43933(8) 0.0208(6) Uani 1 1 d . U H02D H -0.075889 0.996143 0.467707 0.025 Uiso 1 1 calc R . C02E C -0.18922(19) 0.2689(2) 0.03614(7) 0.0204(6) Uani 1 1 d . U H02E H -0.180923 0.331199 0.023044 0.024 Uiso 1 1 calc R . C02F C 0.17734(19) -0.00148(19) 0.09566(8) 0.0198(6) Uani 1 1 d . U H02F H 0.139803 0.029884 0.117887 0.024 Uiso 1 1 calc R . C02G C 0.01323(19) -0.07985(19) 0.14512(7) 0.0167(5) Uani 1 1 d . U C02H C 0.43302(19) 0.3663(2) 0.41506(8) 0.0200(6) Uani 1 1 d . U H02H H 0.391154 0.441170 0.399562 0.024 Uiso 1 1 calc R . C02I C 0.40873(18) 0.76111(19) 0.36871(8) 0.0184(6) Uani 1 1 d . U C02J C -0.0340(2) -0.2537(2) 0.02739(8) 0.0229(6) Uani 1 1 d . U H02J H -0.073561 -0.244418 0.002840 0.027 Uiso 1 1 calc R . C02K C 0.50976(19) 0.4452(2) 0.30708(8) 0.0213(6) Uani 1 1 d . U H02K H 0.442914 0.446682 0.299524 0.026 Uiso 1 1 calc R . C02L C 0.32624(19) -0.0410(2) 0.05143(8) 0.0218(6) Uani 1 1 d . U H02L H 0.390790 -0.036127 0.043193 0.026 Uiso 1 1 calc R . C02M C 0.65631(18) 0.4068(2) 0.14814(8) 0.0201(6) Uani 1 1 d . U H02M H 0.615147 0.462361 0.124290 0.024 Uiso 1 1 calc R . C02N C 0.60348(18) 0.50998(19) 0.34398(7) 0.0172(5) Uani 1 1 d . U H02N H 0.601439 0.555320 0.361847 0.021 Uiso 1 1 calc R . C02O C 0.53103(19) 0.6417(2) 0.42982(8) 0.0224(6) Uani 1 1 d . U H02O H 0.544805 0.592103 0.455757 0.027 Uiso 1 1 calc R . C02P C 0.01555(19) 0.1485(2) 0.17144(8) 0.0217(6) Uani 1 1 d . U H02P H -0.021820 0.115816 0.188565 0.026 Uiso 1 1 calc R . C02Q C 0.72507(18) 0.58931(19) 0.10442(7) 0.0155(5) Uani 1 1 d . U C02R C 0.8348(2) -0.2599(2) 0.44932(8) 0.0252(6) Uani 1 1 d . U H02R H 0.905538 -0.324385 0.458697 0.030 Uiso 1 1 calc R . C02S C 0.18487(18) 0.3419(2) 0.35303(8) 0.0215(6) Uani 1 1 d . U H02S H 0.181351 0.274519 0.360528 0.026 Uiso 1 1 calc R . C02T C 0.47943(18) 0.08905(19) 0.35095(7) 0.0162(5) Uani 1 1 d . U C02U C 0.48479(19) 0.7065(2) 0.23162(8) 0.0232(6) Uani 1 1 d . U H02U H 0.457240 0.685066 0.256307 0.028 Uiso 1 1 calc R . C02V C 0.70650(19) 0.2307(2) 0.19360(8) 0.0214(6) Uani 1 1 d . U H02V H 0.699130 0.165471 0.201005 0.026 Uiso 1 1 calc R . C02W C 0.71494(19) -0.1486(2) 0.07356(8) 0.0207(6) Uani 1 1 d . U H02W H 0.749472 -0.199699 0.056144 0.025 Uiso 1 1 calc R . C02X C 0.90052(18) 0.47025(19) 0.41373(7) 0.0191(6) Uani 1 1 d . U H02X H 0.931392 0.510331 0.396747 0.023 Uiso 1 1 calc R . C02Y C 0.7956(2) 0.7851(2) 0.28433(8) 0.0246(6) Uani 1 1 d . U H02Y H 0.786736 0.857824 0.274693 0.030 Uiso 1 1 calc R . C02Z C 0.08169(19) -0.2826(2) 0.09951(8) 0.0220(6) Uani 1 1 d . U H02Z H 0.120636 -0.292439 0.124294 0.026 Uiso 1 1 calc R . C030 C 0.43877(19) 0.8185(2) 0.21225(8) 0.0244(6) Uani 1 1 d . U H030 H 0.380009 0.874143 0.223888 0.029 Uiso 1 1 calc R . C031 C 0.71998(19) -0.0940(2) 0.39870(8) 0.0216(6) Uani 1 1 d . U H031 H 0.711232 -0.044896 0.373078 0.026 Uiso 1 1 calc R . C032 C 0.40989(18) 0.06360(19) 0.33127(7) 0.0180(5) Uani 1 1 d . U H032 H 0.365681 0.036648 0.346750 0.022 Uiso 1 1 calc R . C033 C 0.12180(19) 0.1251(2) 0.18405(8) 0.0197(6) Uani 1 1 d . U H033 H 0.157701 0.074951 0.209532 0.024 Uiso 1 1 calc R . C034 C 0.36814(18) 0.5319(2) 0.17491(8) 0.0220(6) Uani 1 1 d . U H034 H 0.366972 0.514194 0.203857 0.026 Uiso 1 1 calc R . C035 C 0.21351(18) 0.3722(2) 0.31440(8) 0.0229(6) Uani 1 1 d . U H035 H 0.229969 0.325633 0.295387 0.027 Uiso 1 1 calc R . C036 C 1.11054(19) 0.1388(2) 0.30382(7) 0.0193(6) Uani 1 1 d . U H036 H 1.166522 0.073950 0.295543 0.023 Uiso 1 1 calc R . C037 C 0.56396(19) 0.7693(2) 0.15905(8) 0.0221(6) Uani 1 1 d . U H037 H 0.590342 0.791025 0.134105 0.027 Uiso 1 1 calc R . C038 C -0.0836(2) -0.0612(2) 0.20660(7) 0.0205(6) Uani 1 1 d . U H038 H -0.151366 -0.031315 0.219666 0.025 Uiso 1 1 calc R . C039 C 0.82427(19) 0.55289(19) 0.08460(7) 0.0173(5) Uani 1 1 d . U H039 H 0.894475 0.515769 0.100198 0.021 Uiso 1 1 calc R . C03A C 0.8966(2) 0.6982(2) 0.30374(8) 0.0225(6) Uani 1 1 d . U H03A H 0.957316 0.710982 0.307038 0.027 Uiso 1 1 calc R . C03B C 0.28859(19) -0.0947(2) 0.03135(7) 0.0222(6) Uani 1 1 d . U H03B H 0.327263 -0.126696 0.009381 0.027 Uiso 1 1 calc R . C03C C 0.71533(18) -0.09733(19) 0.13767(8) 0.0177(5) Uani 1 1 d . U H03C H 0.749705 -0.114543 0.164312 0.021 Uiso 1 1 calc R . C03D C -0.03575(19) 0.2196(2) 0.13377(8) 0.0214(6) Uani 1 1 d . U H03D H -0.107726 0.234426 0.124907 0.026 Uiso 1 1 calc R . C03E C 0.27108(19) 0.0057(2) 0.08329(8) 0.0223(6) Uani 1 1 d . U H03E H 0.297350 0.042980 0.096820 0.027 Uiso 1 1 calc R . C03F C 0.8199(2) 0.5709(2) 0.04250(7) 0.0214(6) Uani 1 1 d . U H03F H 0.887517 0.544955 0.029226 0.026 Uiso 1 1 calc R . C03G C 0.6227(2) 0.6458(2) 0.08062(8) 0.0241(6) Uani 1 1 d . U H03G H 0.554656 0.671712 0.093607 0.029 Uiso 1 1 calc R . C03H C 0.4058(2) 0.0779(2) 0.28901(8) 0.0224(6) Uani 1 1 d . U H03H H 0.359040 0.059904 0.275626 0.027 Uiso 1 1 calc R . C03I C 0.4687(2) 0.1180(2) 0.26612(8) 0.0237(6) Uani 1 1 d . U H03I H 0.466201 0.126451 0.237186 0.028 Uiso 1 1 calc R . C03J C 0.76602(19) -0.1711(2) 0.11216(8) 0.0206(6) Uani 1 1 d . U H03J H 0.835870 -0.237243 0.120996 0.025 Uiso 1 1 calc R . C03K C 0.50698(19) 0.5114(2) 0.33299(8) 0.0215(6) Uani 1 1 d . U H03K H 0.438372 0.557976 0.343224 0.026 Uiso 1 1 calc R . C03L C 0.37200(18) 0.5848(2) 0.09033(8) 0.0225(6) Uani 1 1 d . U H03L H 0.372786 0.603820 0.061403 0.027 Uiso 1 1 calc R . C03M C 0.0334(2) -0.3603(2) 0.05125(8) 0.0256(6) Uani 1 1 d . U H03M H 0.040259 -0.423840 0.042891 0.031 Uiso 1 1 calc R . C03N C 0.0173(2) -0.1307(2) 0.23017(8) 0.0250(6) Uani 1 1 d . U H03N H 0.018596 -0.148758 0.259215 0.030 Uiso 1 1 calc R . C03O C 0.6112(2) 0.6694(2) 0.41551(9) 0.0271(7) Uani 1 1 d . U H03O H 0.679144 0.639992 0.431844 0.033 Uiso 1 1 calc R . C03P C 0.49279(19) 0.7848(2) 0.35411(8) 0.0226(6) Uani 1 1 d . U H03P H 0.481035 0.832383 0.327835 0.027 Uiso 1 1 calc R . C03Q C 0.5412(2) 0.1318(2) 0.32759(8) 0.0224(6) Uani 1 1 d . U H03Q H 0.587259 0.151112 0.340703 0.027 Uiso 1 1 calc R . C03R C -0.19737(19) 1.1173(2) 0.42487(8) 0.0230(6) Uani 1 1 d . U H03R H -0.240241 1.162588 0.443249 0.028 Uiso 1 1 calc R . C03S C 0.8228(2) -0.1887(2) 0.41227(9) 0.0261(6) Uani 1 1 d . U H03S H 0.884696 -0.204402 0.396084 0.031 Uiso 1 1 calc R . C03T C 0.36905(19) 0.6562(2) 0.11373(9) 0.0267(6) Uani 1 1 d . U H03T H 0.367065 0.724313 0.100841 0.032 Uiso 1 1 calc R . C03U C 0.9152(2) 0.4508(2) 0.45583(8) 0.0247(6) Uani 1 1 d . U H03U H 0.957118 0.476783 0.467675 0.030 Uiso 1 1 calc R . C03V C 0.7187(2) 0.6263(2) 0.01934(8) 0.0263(6) Uani 1 1 d . U H03V H 0.716728 0.638331 -0.009708 0.032 Uiso 1 1 calc R . C03W C 0.0906(2) -0.3744(2) 0.08701(9) 0.0271(6) Uani 1 1 d . U H03W H 0.136519 -0.447740 0.103188 0.033 Uiso 1 1 calc R . C03X C 0.36899(19) 0.6287(2) 0.15606(9) 0.0265(6) Uani 1 1 d . U H03X H 0.369536 0.676932 0.172104 0.032 Uiso 1 1 calc R . C03Y C 0.4778(2) 0.8500(2) 0.17602(9) 0.0276(6) Uani 1 1 d . U H03Y H 0.445521 0.927029 0.162799 0.033 Uiso 1 1 calc R . C03Z C 0.5356(2) 0.1459(2) 0.28559(8) 0.0266(6) Uani 1 1 d . U H03Z H 0.577891 0.174950 0.269851 0.032 Uiso 1 1 calc R . C040 C 0.5932(2) 0.7399(2) 0.37748(9) 0.0264(7) Uani 1 1 d . U H040 H 0.649261 0.757454 0.367392 0.032 Uiso 1 1 calc R . C041 C 0.1141(2) -0.1485(2) 0.16904(8) 0.0258(6) Uani 1 1 d . U H041 H 0.182328 -0.178358 0.156247 0.031 Uiso 1 1 calc R . C042 C 0.1156(2) -0.1736(2) 0.21116(8) 0.0292(7) Uani 1 1 d . U H042 H 0.184954 -0.220728 0.227221 0.035 Uiso 1 1 calc R . C043 C 0.7951(2) 0.3730(2) 0.42175(8) 0.0238(6) Uani 1 1 d . U H043 H 0.754205 0.345541 0.410203 0.029 Uiso 1 1 calc R . C044 C 0.6202(2) 0.6641(2) 0.03847(8) 0.0302(7) Uani 1 1 d . U H044 H 0.550381 0.702847 0.022519 0.036 Uiso 1 1 calc R . C045 C 0.8696(2) 0.3942(2) 0.48088(8) 0.0301(7) Uani 1 1 d . U H045 H 0.879691 0.381783 0.509828 0.036 Uiso 1 1 calc R . C046 C 0.8097(2) 0.3556(2) 0.46393(8) 0.0309(7) Uani 1 1 d . U H046 H 0.778062 0.316742 0.481218 0.037 Uiso 1 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 V001 0.0127(2) 0.0117(2) 0.0177(2) -0.00427(18) 0.00091(17) -0.00520(17) V002 0.0135(2) 0.0125(2) 0.0192(2) -0.00472(18) 0.00238(17) -0.00671(17) S003 0.0150(3) 0.0176(3) 0.0195(4) -0.0058(3) 0.0017(2) -0.0086(3) S004 0.0181(3) 0.0151(3) 0.0166(3) -0.0041(3) 0.0010(2) -0.0064(3) S005 0.0179(3) 0.0154(3) 0.0177(4) -0.0046(3) 0.0018(3) -0.0078(3) S006 0.0177(3) 0.0163(3) 0.0193(4) -0.0050(3) 0.0031(3) -0.0093(3) S007 0.0151(3) 0.0161(3) 0.0204(4) -0.0034(3) 0.0016(3) -0.0067(3) S008 0.0150(3) 0.0146(3) 0.0209(4) -0.0030(3) -0.0006(3) -0.0062(3) S009 0.0159(3) 0.0155(3) 0.0219(4) -0.0026(3) 0.0001(3) -0.0085(3) S00A 0.0185(3) 0.0148(3) 0.0227(4) -0.0033(3) 0.0030(3) -0.0089(3) S00B 0.0158(3) 0.0162(3) 0.0174(4) -0.0049(3) 0.0000(2) -0.0042(3) P00C 0.0142(3) 0.0126(3) 0.0137(3) -0.0032(3) 0.0012(2) -0.0065(3) S00D 0.0157(3) 0.0158(3) 0.0199(4) -0.0054(3) 0.0001(3) -0.0066(3) P00E 0.0146(3) 0.0133(3) 0.0150(4) -0.0032(3) 0.0027(3) -0.0073(3) P00F 0.0144(3) 0.0135(3) 0.0143(3) -0.0041(3) 0.0025(3) -0.0073(3) S00G 0.0219(3) 0.0183(3) 0.0199(4) -0.0034(3) 0.0014(3) -0.0123(3) S00H 0.0209(3) 0.0153(3) 0.0199(4) -0.0053(3) 0.0024(3) -0.0086(3) P00I 0.0136(3) 0.0126(3) 0.0169(4) -0.0035(3) 0.0014(3) -0.0065(3) C00J 0.0179(12) 0.0141(13) 0.0166(14) -0.0018(10) 0.0028(10) -0.0078(10) C00K 0.0127(11) 0.0145(12) 0.0108(13) -0.0028(10) 0.0001(9) -0.0064(10) C00L 0.0116(11) 0.0137(12) 0.0170(14) -0.0050(10) -0.0005(10) -0.0063(10) C00M 0.0142(12) 0.0169(13) 0.0150(13) -0.0054(10) 0.0047(10) -0.0090(10) C00N 0.0164(12) 0.0144(12) 0.0114(13) -0.0060(10) 0.0034(10) -0.0075(10) C00O 0.0167(12) 0.0182(13) 0.0168(14) -0.0023(11) 0.0026(10) -0.0088(10) C00P 0.0164(12) 0.0138(13) 0.0185(14) -0.0010(11) -0.0017(10) -0.0064(10) C00Q 0.0140(12) 0.0144(12) 0.0203(14) -0.0043(11) 0.0000(10) -0.0083(10) C00R 0.0168(12) 0.0145(12) 0.0158(14) -0.0024(10) 0.0029(10) -0.0070(10) C00S 0.0176(12) 0.0159(13) 0.0145(14) -0.0054(10) 0.0048(10) -0.0076(10) C00T 0.0167(12) 0.0175(13) 0.0113(13) -0.0016(10) 0.0022(10) -0.0101(10) C00U 0.0080(11) 0.0153(13) 0.0226(14) -0.0049(11) -0.0033(10) -0.0045(10) C00V 0.0136(12) 0.0102(12) 0.0159(14) -0.0009(10) 0.0004(10) -0.0037(10) C00W 0.0171(12) 0.0199(13) 0.0147(14) -0.0041(11) -0.0016(10) -0.0094(11) C00X 0.0158(12) 0.0175(13) 0.0161(14) -0.0057(11) 0.0042(10) -0.0096(10) C00Y 0.0144(12) 0.0117(12) 0.0175(14) -0.0006(10) 0.0015(10) -0.0072(10) C00Z 0.0157(12) 0.0156(13) 0.0216(14) -0.0079(11) 0.0075(10) -0.0093(10) C010 0.0173(12) 0.0169(13) 0.0210(15) -0.0041(11) -0.0013(11) -0.0066(11) C011 0.0189(13) 0.0198(13) 0.0152(14) -0.0070(11) 0.0057(10) -0.0105(11) C012 0.0144(12) 0.0149(13) 0.0221(14) -0.0060(11) 0.0037(10) -0.0096(10) C013 0.0212(13) 0.0155(13) 0.0174(14) -0.0063(11) 0.0039(10) -0.0103(11) C014 0.0201(13) 0.0208(14) 0.0212(15) -0.0087(11) 0.0021(11) -0.0078(11) C015 0.0147(12) 0.0130(12) 0.0185(14) -0.0056(10) 0.0044(10) -0.0070(10) C016 0.0162(12) 0.0128(12) 0.0182(14) -0.0088(10) 0.0052(10) -0.0069(10) C017 0.0138(12) 0.0165(13) 0.0169(14) -0.0023(10) 0.0000(10) -0.0080(10) C018 0.0163(12) 0.0232(14) 0.0156(14) -0.0047(11) 0.0006(10) -0.0100(11) C019 0.0248(14) 0.0163(13) 0.0185(14) -0.0061(11) 0.0092(11) -0.0099(11) C01A 0.0198(13) 0.0205(14) 0.0203(15) -0.0076(11) 0.0039(11) -0.0091(11) C01B 0.0152(12) 0.0137(12) 0.0192(14) -0.0070(11) 0.0006(10) -0.0074(10) C01C 0.0153(12) 0.0150(12) 0.0122(13) -0.0044(10) 0.0021(10) -0.0082(10) C01D 0.0220(13) 0.0182(13) 0.0197(14) -0.0057(11) 0.0045(11) -0.0133(11) C01E 0.0157(12) 0.0140(12) 0.0191(14) -0.0022(10) 0.0047(10) -0.0099(10) C01F 0.0179(12) 0.0166(13) 0.0167(14) -0.0068(11) 0.0028(10) -0.0075(10) C01G 0.0243(13) 0.0216(14) 0.0201(15) -0.0078(11) 0.0023(11) -0.0149(11) C01H 0.0085(11) 0.0146(12) 0.0224(14) -0.0060(11) -0.0010(10) -0.0035(10) C01I 0.0129(11) 0.0105(12) 0.0211(14) -0.0018(10) 0.0046(10) -0.0074(10) C01J 0.0180(12) 0.0181(13) 0.0180(14) -0.0019(11) 0.0014(10) -0.0094(11) C01K 0.0156(12) 0.0178(13) 0.0211(14) -0.0097(11) 0.0017(10) -0.0057(10) C01L 0.0253(14) 0.0221(14) 0.0187(15) -0.0079(11) 0.0017(11) -0.0145(11) C01M 0.0214(13) 0.0194(13) 0.0183(14) -0.0037(11) 0.0072(11) -0.0115(11) C01N 0.0152(12) 0.0277(15) 0.0175(14) -0.0054(11) 0.0027(10) -0.0128(11) C01O 0.0174(13) 0.0201(14) 0.0236(15) -0.0088(12) 0.0055(11) -0.0071(11) C01P 0.0156(12) 0.0168(13) 0.0262(15) -0.0036(11) -0.0015(11) -0.0086(10) C01Q 0.0157(12) 0.0186(13) 0.0176(14) -0.0021(11) 0.0024(10) -0.0102(10) C01R 0.0202(13) 0.0228(14) 0.0160(14) -0.0073(11) 0.0010(10) -0.0111(11) C01S 0.0168(12) 0.0139(12) 0.0186(14) -0.0107(11) 0.0072(10) -0.0074(10) C01T 0.0197(12) 0.0178(13) 0.0154(14) -0.0036(11) 0.0022(10) -0.0125(11) C01U 0.0124(12) 0.0163(13) 0.0296(16) -0.0039(11) -0.0016(11) -0.0079(10) C01V 0.0171(12) 0.0144(13) 0.0154(14) -0.0026(10) 0.0017(10) -0.0067(10) C01W 0.0110(12) 0.0168(13) 0.0252(15) -0.0034(11) -0.0037(10) -0.0060(10) C01X 0.0145(12) 0.0150(13) 0.0264(15) -0.0132(11) 0.0045(10) -0.0071(10) C01Y 0.0197(13) 0.0278(15) 0.0189(15) -0.0039(12) -0.0007(11) -0.0150(11) C01Z 0.0210(13) 0.0166(13) 0.0185(14) -0.0030(11) -0.0004(10) -0.0117(11) C020 0.0170(12) 0.0127(13) 0.0238(15) -0.0014(11) -0.0018(11) -0.0077(10) C021 0.0236(13) 0.0181(13) 0.0223(15) -0.0083(11) 0.0033(11) -0.0118(11) C022 0.0182(13) 0.0162(13) 0.0222(15) -0.0040(11) -0.0025(11) -0.0036(11) C023 0.0098(11) 0.0125(12) 0.0283(15) -0.0036(11) -0.0020(10) -0.0040(10) C024 0.0305(15) 0.0188(14) 0.0185(15) -0.0048(11) -0.0037(11) -0.0083(12) C025 0.0154(12) 0.0200(14) 0.0212(15) -0.0063(11) -0.0024(10) -0.0073(11) C026 0.0117(12) 0.0130(13) 0.0360(17) -0.0044(12) 0.0037(11) -0.0060(10) C027 0.0166(13) 0.0204(14) 0.0345(17) -0.0134(12) 0.0028(11) -0.0102(11) C028 0.0205(13) 0.0161(13) 0.0218(15) 0.0009(11) 0.0007(11) -0.0066(11) C029 0.0139(12) 0.0146(13) 0.0229(15) -0.0054(11) 0.0041(10) -0.0084(10) C02A 0.0168(12) 0.0159(13) 0.0187(14) -0.0048(11) 0.0022(10) -0.0092(10) C02B 0.0152(12) 0.0126(12) 0.0136(13) -0.0025(10) -0.0010(10) -0.0038(10) C02C 0.0160(12) 0.0178(13) 0.0182(14) -0.0028(11) 0.0010(10) -0.0069(10) C02D 0.0237(13) 0.0211(14) 0.0214(15) -0.0079(11) 0.0087(11) -0.0131(11) C02E 0.0246(14) 0.0153(13) 0.0236(15) -0.0026(11) 0.0008(11) -0.0123(11) C02F 0.0180(13) 0.0181(13) 0.0251(15) -0.0118(11) 0.0051(11) -0.0077(11) C02G 0.0208(13) 0.0156(13) 0.0148(13) -0.0036(10) 0.0034(10) -0.0099(11) C02H 0.0194(13) 0.0138(13) 0.0250(15) -0.0030(11) 0.0012(11) -0.0074(11) C02I 0.0168(12) 0.0166(13) 0.0257(15) -0.0138(11) 0.0059(11) -0.0080(10) C02J 0.0262(14) 0.0284(15) 0.0237(15) -0.0125(12) 0.0091(11) -0.0187(12) C02K 0.0179(13) 0.0243(14) 0.0266(16) -0.0054(12) 0.0025(11) -0.0142(11) C02L 0.0179(13) 0.0258(15) 0.0241(15) -0.0028(12) 0.0034(11) -0.0138(11) C02M 0.0170(13) 0.0155(13) 0.0264(15) -0.0068(11) 0.0025(11) -0.0062(11) C02N 0.0203(13) 0.0160(13) 0.0187(14) -0.0086(11) 0.0061(10) -0.0100(11) C02O 0.0208(13) 0.0200(14) 0.0269(16) -0.0140(12) 0.0025(11) -0.0070(11) C02P 0.0220(13) 0.0239(14) 0.0299(16) -0.0176(12) 0.0167(12) -0.0159(12) C02Q 0.0179(12) 0.0154(13) 0.0157(13) -0.0004(10) -0.0001(10) -0.0111(10) C02R 0.0177(13) 0.0171(14) 0.0374(18) -0.0107(13) -0.0062(12) -0.0037(11) C02S 0.0152(12) 0.0156(13) 0.0344(17) -0.0043(12) -0.0058(11) -0.0082(11) C02T 0.0179(12) 0.0150(13) 0.0152(13) -0.0051(10) 0.0022(10) -0.0072(10) C02U 0.0199(13) 0.0290(15) 0.0202(15) -0.0089(12) 0.0006(11) -0.0105(12) C02V 0.0224(13) 0.0147(13) 0.0332(17) -0.0114(12) 0.0130(12) -0.0121(11) C02W 0.0211(13) 0.0165(13) 0.0290(16) -0.0091(12) 0.0125(11) -0.0116(11) C02X 0.0177(13) 0.0180(13) 0.0189(14) -0.0042(11) 0.0007(10) -0.0066(11) C02Y 0.0292(15) 0.0166(14) 0.0288(16) -0.0031(12) 0.0067(12) -0.0128(12) C02Z 0.0166(13) 0.0190(14) 0.0324(16) -0.0055(12) 0.0025(11) -0.0104(11) C030 0.0146(13) 0.0233(14) 0.0356(17) -0.0168(13) 0.0030(11) -0.0057(11) C031 0.0203(13) 0.0200(14) 0.0293(16) -0.0059(12) 0.0056(11) -0.0137(11) C032 0.0173(12) 0.0182(13) 0.0195(14) -0.0059(11) 0.0030(10) -0.0089(11) C033 0.0223(13) 0.0184(13) 0.0223(15) -0.0110(11) 0.0085(11) -0.0109(11) C034 0.0151(12) 0.0204(14) 0.0281(16) -0.0098(12) -0.0037(11) -0.0049(11) C035 0.0152(12) 0.0201(14) 0.0344(17) -0.0144(12) -0.0019(11) -0.0061(11) C036 0.0178(13) 0.0153(13) 0.0244(15) -0.0077(11) 0.0029(11) -0.0066(11) C037 0.0163(13) 0.0193(14) 0.0319(16) -0.0039(12) 0.0041(11) -0.0105(11) C038 0.0246(13) 0.0182(14) 0.0204(15) -0.0058(11) 0.0077(11) -0.0116(11) C039 0.0201(13) 0.0145(13) 0.0183(14) -0.0035(11) -0.0013(10) -0.0093(11) C03A 0.0228(13) 0.0247(15) 0.0246(16) -0.0043(12) 0.0037(11) -0.0158(12) C03B 0.0194(13) 0.0305(15) 0.0156(14) -0.0074(12) 0.0051(10) -0.0109(12) C03C 0.0139(12) 0.0171(13) 0.0231(15) -0.0010(11) 0.0020(10) -0.0098(10) C03D 0.0140(12) 0.0231(14) 0.0335(17) -0.0203(13) 0.0086(11) -0.0090(11) C03E 0.0193(13) 0.0228(14) 0.0293(16) -0.0112(12) 0.0031(11) -0.0118(11) C03F 0.0281(14) 0.0212(14) 0.0185(15) -0.0057(11) 0.0053(11) -0.0145(12) C03G 0.0190(13) 0.0292(15) 0.0240(15) -0.0001(12) 0.0004(11) -0.0138(12) C03H 0.0260(14) 0.0241(15) 0.0205(15) -0.0085(12) 0.0005(11) -0.0135(12) C03I 0.0343(15) 0.0236(15) 0.0122(14) -0.0017(11) -0.0003(11) -0.0142(12) C03J 0.0162(12) 0.0144(13) 0.0304(16) -0.0018(11) 0.0072(11) -0.0085(10) C03K 0.0165(12) 0.0212(14) 0.0278(16) -0.0078(12) 0.0055(11) -0.0093(11) C03L 0.0135(12) 0.0179(14) 0.0337(16) 0.0003(12) -0.0014(11) -0.0080(11) C03M 0.0216(14) 0.0193(14) 0.0443(19) -0.0159(13) 0.0142(12) -0.0138(12) C03N 0.0362(16) 0.0242(15) 0.0116(14) -0.0016(11) 0.0008(11) -0.0135(13) C03O 0.0144(13) 0.0307(16) 0.0429(19) -0.0275(14) 0.0060(12) -0.0090(12) C03P 0.0248(14) 0.0180(14) 0.0327(17) -0.0149(12) 0.0109(12) -0.0134(11) C03Q 0.0284(14) 0.0287(15) 0.0204(15) -0.0083(12) 0.0045(11) -0.0209(12) C03R 0.0214(13) 0.0170(14) 0.0330(17) -0.0091(12) 0.0111(12) -0.0105(11) C03S 0.0189(13) 0.0187(14) 0.0460(19) -0.0140(13) 0.0094(12) -0.0111(11) C03T 0.0136(13) 0.0152(14) 0.0494(19) -0.0009(13) -0.0057(12) -0.0076(11) C03U 0.0285(15) 0.0225(15) 0.0240(16) -0.0059(12) -0.0044(12) -0.0125(12) C03V 0.0347(16) 0.0313(16) 0.0151(15) -0.0008(12) -0.0008(12) -0.0194(13) C03W 0.0178(13) 0.0157(14) 0.0474(19) -0.0077(13) 0.0034(12) -0.0077(11) C03X 0.0139(13) 0.0164(14) 0.0483(19) -0.0141(13) -0.0064(12) -0.0036(11) C03Y 0.0212(14) 0.0156(14) 0.0454(19) -0.0072(13) 0.0048(13) -0.0086(11) C03Z 0.0381(16) 0.0316(16) 0.0200(15) -0.0053(12) 0.0084(12) -0.0251(13) C040 0.0195(13) 0.0273(15) 0.0465(19) -0.0272(14) 0.0152(13) -0.0157(12) C041 0.0205(13) 0.0280(15) 0.0214(15) -0.0065(12) 0.0026(11) -0.0059(12) C042 0.0251(14) 0.0297(16) 0.0209(16) -0.0011(13) -0.0038(12) -0.0059(12) C043 0.0368(15) 0.0232(15) 0.0159(14) -0.0046(11) 0.0011(12) -0.0180(12) C044 0.0250(14) 0.0383(17) 0.0215(16) 0.0024(13) -0.0056(12) -0.0143(13) C045 0.0482(18) 0.0270(16) 0.0145(15) -0.0022(12) -0.0043(13) -0.0185(14) C046 0.0508(18) 0.0293(16) 0.0204(16) -0.0020(13) 0.0051(13) -0.0271(14) 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 '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 S004 V001 S005 164.34(3) S004 V001 S006 87.85(2) S004 V001 S008 81.56(2) S004 V001 S00A 109.54(3) S004 V001 S00B 83.02(2) S005 V001 S006 82.55(2) S005 V001 S00A 83.02(2) S008 V001 S005 109.92(2) S008 V001 S006 85.95(2) S008 V001 S00A 83.21(2) S008 V001 S00B 158.56(3) S00A V001 S006 157.80(3) S00B V001 S005 88.26(2) S00B V001 S006 108.29(3) S00B V001 S00A 88.02(3) S003 V002 S007 158.56(3) S009 V002 S003 83.72(2) S009 V002 S007 82.83(2) S009 V002 S00D 108.52(3) S00D V002 S003 82.98(2) S00D V002 S007 85.55(2) S00G V002 S003 109.71(3) S00G V002 S007 87.49(2) S00G V002 S009 161.45(3) S00G V002 S00D 86.35(3) S00H V002 S003 86.45(2) S00H V002 S007 108.85(2) S00H V002 S009 84.91(2) S00H V002 S00D 161.78(3) S00H V002 S00G 83.29(2) C01E S003 V002 107.88(8) C029 S004 V001 108.72(8) C01H S005 V001 108.82(8) C00U S006 V001 108.42(9) C01S S007 V002 108.13(8) C01X S008 V001 108.68(9) C016 S009 V002 109.00(9) C02I S00A V001 108.06(9) C012 S00B V001 108.78(8) C00L P00C C00Y 107.97(10) C00L P00C C01C 111.07(11) C00L P00C C02B 109.33(11) C00Y P00C C01C 110.05(10) C00Y P00C C02B 108.11(11) C02B P00C C01C 110.24(11) C01I S00D V002 108.21(8) C00N P00E C00Z 111.95(11) C00V P00E C00N 109.64(11) C00V P00E C00Z 108.66(10) C02G P00E C00N 109.32(10) C02G P00E C00V 108.55(11) C02G P00E C00Z 108.65(11) C00K P00F C00M 108.48(10) C00K P00F C02T 108.73(11) C00M P00F C02T 109.69(11) C01B P00F C00K 111.16(11) C01B P00F C00M 109.59(10) C01B P00F C02T 109.16(11) C01U S00G V002 108.55(9) C023 S00H V002 108.56(9) C00Q P00I C00T 109.17(10) C00Q P00I C015 108.89(11) C00Q P00I C02Q 110.74(11) C015 P00I C00T 111.21(11) C02Q P00I C00T 109.04(11) C02Q P00I C015 107.78(11) C00T C00J H00J 120.1 C01L C00J H00J 120.1 C01L C00J C00T 119.9(2) C013 C00K P00F 119.66(18) C013 C00K C01F 119.9(2) C01F C00K P00F 120.13(17) C00P C00L P00C 121.08(18) C00P C00L C01Q 120.0(2) C01Q C00L P00C 118.57(18) C00R C00M P00F 119.89(18) C017 C00M P00F 119.75(17) C017 C00M C00R 120.1(2) C00X C00N P00E 119.77(17) C00X C00N C01T 119.7(2) C01T C00N P00E 120.09(18) C01C C00O H00O 120.1 C028 C00O H00O 120.1 C028 C00O C01C 119.7(2) C00L C00P H00P 120.0 C01A C00P C00L 120.0(2) C01A C00P H00P 120.0 C010 C00Q P00I 119.26(18) C037 C00Q P00I 121.34(19) C037 C00Q C010 119.3(2) C00M C00R H00R 120.1 C01R C00R C00M 119.8(2) C01R C00R H00R 120.1 C00Y C00S H00S 120.1 C01G C00S H00S 120.1 C01G C00S C00Y 119.8(2) C00J C00T P00I 119.93(17) C00J C00T C01V 119.7(2) C01V C00T P00I 119.91(17) C01H C00U S006 119.47(18) C01W C00U S006 121.69(19) C01W C00U C01H 118.8(2) C00W C00V P00E 120.75(17) C02F C00V P00E 119.31(17) C02F C00V C00W 119.9(2) C00V C00W H00W 120.2 C03B C00W C00V 119.5(2) C03B C00W H00W 120.2 C00N C00X H00X 120.1 C00N C00X C02E 119.8(2) C02E C00X H00X 120.1 C00S C00Y P00C 120.53(17) C00S C00Y C02N 119.8(2) C02N C00Y P00C 119.60(17) C01M C00Z P00E 121.31(18) C01M C00Z C02Z 120.3(2) C02Z C00Z P00E 118.25(18) C00Q C010 H010 119.7 C02U C010 C00Q 120.5(2) C02U C010 H010 119.7 C015 C011 H011 120.2 C015 C011 C019 119.6(2) C019 C011 H011 120.2 C01P C012 S00B 122.03(19) C01P C012 C029 119.0(2) C029 C012 S00B 119.00(17) C00K C013 H013 120.1 C01O C013 C00K 119.7(2) C01O C013 H013 120.1 C01B C014 H014 120.1 C01B C014 C024 119.8(2) C024 C014 H014 120.1 C011 C015 P00I 120.92(18) C011 C015 C02M 120.4(2) C02M C015 P00I 118.63(18) C01S C016 S009 119.97(18) C033 C016 S009 120.00(19) C033 C016 C01S 120.0(2) C00M C017 H017 120.3 C02H C017 C00M 119.4(2) C02H C017 H017 120.3 C01T C018 H018 120.0 C01T C018 C022 119.9(2) C022 C018 H018 120.0 C011 C019 H019 120.2 C011 C019 C02V 119.7(2) C02V C019 H019 120.2 C00P C01A H01A 120.2 C00P C01A C036 119.7(2) C036 C01A H01A 120.2 C014 C01B P00F 120.80(17) C014 C01B C031 119.8(2) C031 C01B P00F 119.30(19) C00O C01C P00C 119.96(17) C01J C01C P00C 120.27(17) C01J C01C C00O 119.4(2) C01I C01D H01D 119.7 C02W C01D H01D 119.7 C02W C01D C01I 120.7(2) C01I C01E S003 119.75(17) C01I C01E C03C 118.6(2) C03C C01E S003 121.62(18) C00K C01F H01F 120.0 C01Z C01F C00K 119.9(2) C01Z C01F H01F 120.0 C00S C01G H01G 120.1 C02K C01G C00S 119.8(2) C02K C01G H01G 120.1 C00U C01H S005 120.03(17) C00U C01H C025 119.7(2) C025 C01H S005 120.25(19) C01D C01I S00D 120.27(18) C01E C01I S00D 120.04(17) C01E C01I C01D 119.7(2) C01C C01J H01J 119.9 C03A C01J C01C 120.3(2) C03A C01J H01J 119.9 C01S C01K H01K 119.7 C03D C01K H01K 119.7 C03D C01K C01S 120.6(2) C00J C01L H01L 120.0 C01Y C01L C00J 119.9(2) C01Y C01L H01L 120.0 C00Z C01M H01M 120.2 C02J C01M C00Z 119.6(2) C02J C01M H01M 120.2 C01O C01N H01N 119.5 C01O C01N C01Z 121.0(2) C01Z C01N H01N 119.5 C013 C01O H01O 120.0 C01N C01O C013 120.0(2) C01N C01O H01O 120.0 C012 C01P H01P 119.5 C026 C01P C012 121.0(2) C026 C01P H01P 119.5 C00L C01Q H01Q 120.2 C020 C01Q C00L 119.5(2) C020 C01Q H01Q 120.2 C00R C01R H01R 120.1 C00R C01R C021 119.7(2) C021 C01R H01R 120.1 C016 C01S S007 119.57(17) C01K C01S S007 121.54(19) C01K C01S C016 118.8(2) C00N C01T H01T 119.9 C018 C01T C00N 120.1(2) C018 C01T H01T 119.9 C023 C01U S00G 119.37(18) C03L C01U S00G 121.4(2) C03L C01U C023 119.3(2) C00T C01V H01V 120.0 C02C C01V C00T 120.1(2) C02C C01V H01V 120.0 C00U C01W H01W 119.6 C02S C01W C00U 120.8(2) C02S C01W H01W 119.6 C02I C01X S008 120.01(18) C02O C01X S008 120.8(2) C02O C01X C02I 119.2(2) C01L C01Y H01Y 119.6 C01L C01Y C02C 120.8(2) C02C C01Y H01Y 119.6 C01F C01Z H01Z 120.3 C01N C01Z C01F 119.5(2) C01N C01Z H01Z 120.3 C01Q C020 H020 119.9 C036 C020 C01Q 120.1(2) C036 C020 H020 119.9 C01R C021 H021 119.7 C02H C021 C01R 120.6(2) C02H C021 H021 119.7 C018 C022 H022 119.9 C018 C022 C02E 120.2(2) C02E C022 H022 119.9 C01U C023 S00H 120.10(18) C01U C023 C034 119.4(2) C034 C023 S00H 120.5(2) C014 C024 H024 120.1 C02R C024 C014 119.8(2) C02R C024 H024 120.1 C01H C025 H025 119.7 C035 C025 C01H 120.7(2) C035 C025 H025 119.7 C01P C026 H026 120.1 C01P C026 C03R 119.8(2) C03R C026 H026 120.1 C02M C027 H027 119.9 C02M C027 C02V 120.2(2) C02V C027 H027 119.9 C00O C028 H028 120.0 C00O C028 C02Y 120.1(2) C02Y C028 H028 120.0 C012 C029 S004 120.42(17) C012 C029 C02D 119.5(2) C02D C029 S004 120.06(19) C02G C02A H02A 120.1 C038 C02A H02A 120.1 C038 C02A C02G 119.8(2) C02X C02B P00C 121.55(19) C02X C02B C043 118.9(2) C043 C02B P00C 119.40(18) C01V C02C C01Y 119.6(2) C01V C02C H02C 120.2 C01Y C02C H02C 120.2 C029 C02D H02D 119.8 C03R C02D C029 120.5(2) C03R C02D H02D 119.8 C00X C02E H02E 120.0 C022 C02E C00X 120.0(2) C022 C02E H02E 120.0 C00V C02F H02F 120.1 C03E C02F C00V 119.7(2) C03E C02F H02F 120.1 C02A C02G P00E 121.61(18) C041 C02G P00E 119.19(18) C041 C02G C02A 119.1(2) C017 C02H H02H 119.9 C021 C02H C017 120.2(2) C021 C02H H02H 119.9 C01X C02I S00A 119.58(18) C03P C02I S00A 121.4(2) C03P C02I C01X 119.0(2) C01M C02J H02J 120.0 C03M C02J C01M 119.9(2) C03M C02J H02J 120.0 C01G C02K H02K 119.8 C03K C02K C01G 120.4(2) C03K C02K H02K 119.8 C03B C02L H02L 119.7 C03E C02L H02L 119.7 C03E C02L C03B 120.5(2) C015 C02M H02M 120.1 C027 C02M C015 119.7(2) C027 C02M H02M 120.1 C00Y C02N H02N 120.0 C03K C02N C00Y 120.0(2) C03K C02N H02N 120.0 C01X C02O H02O 119.6 C03O C02O C01X 120.8(3) C03O C02O H02O 119.6 C033 C02P H02P 120.1 C03D C02P H02P 120.1 C03D C02P C033 119.8(2) C039 C02Q P00I 120.21(17) C039 C02Q C03G 118.8(2) C03G C02Q P00I 120.64(18) C024 C02R H02R 119.6 C03S C02R C024 120.8(2) C03S C02R H02R 119.6 C01W C02S H02S 119.9 C035 C02S C01W 120.2(2) C035 C02S H02S 119.9 C032 C02T P00F 120.59(19) C032 C02T C03Q 119.4(2) C03Q C02T P00F 119.81(18) C010 C02U H02U 120.3 C030 C02U C010 119.5(2) C030 C02U H02U 120.3 C019 C02V H02V 119.8 C027 C02V C019 120.4(2) C027 C02V H02V 119.8 C01D C02W H02W 120.0 C01D C02W C03J 119.9(2) C03J C02W H02W 120.0 C02B C02X H02X 120.0 C03U C02X C02B 120.0(2) C03U C02X H02X 120.0 C028 C02Y H02Y 119.9 C03A C02Y C028 120.2(2) C03A C02Y H02Y 119.9 C00Z C02Z H02Z 120.3 C03W C02Z C00Z 119.3(2) C03W C02Z H02Z 120.3 C02U C030 H030 119.8 C02U C030 C03Y 120.5(2) C03Y C030 H030 119.8 C01B C031 H031 120.0 C03S C031 C01B 120.0(2) C03S C031 H031 120.0 C02T C032 H032 120.2 C03H C032 C02T 119.5(2) C03H C032 H032 120.2 C016 C033 H033 119.8 C02P C033 C016 120.3(2) C02P C033 H033 119.8 C023 C034 H034 119.9 C03X C034 C023 120.2(3) C03X C034 H034 119.9 C025 C035 H035 120.0 C02S C035 C025 119.9(2) C02S C035 H035 120.0 C01A C036 H036 119.7 C020 C036 C01A 120.7(2) C020 C036 H036 119.7 C00Q C037 H037 119.9 C03Y C037 C00Q 120.2(2) C03Y C037 H037 119.9 C02A C038 H038 119.6 C02A C038 C03N 120.7(2) C03N C038 H038 119.6 C02Q C039 H039 120.1 C03F C039 C02Q 119.9(2) C03F C039 H039 120.1 C01J C03A C02Y 120.1(2) C01J C03A H03A 120.0 C02Y C03A H03A 120.0 C00W C03B H03B 119.9 C02L C03B C00W 120.2(2) C02L C03B H03B 119.9 C01E C03C H03C 119.5 C03J C03C C01E 121.0(2) C03J C03C H03C 119.5 C01K C03D C02P 120.4(2) C01K C03D H03D 119.8 C02P C03D H03D 119.8 C02F C03E H03E 119.9 C02L C03E C02F 120.1(2) C02L C03E H03E 119.9 C039 C03F H03F 119.6 C039 C03F C03V 120.8(2) C03V C03F H03F 119.6 C02Q C03G H03G 119.8 C044 C03G C02Q 120.4(2) C044 C03G H03G 119.8 C032 C03H H03H 119.6 C03I C03H C032 120.8(2) C03I C03H H03H 119.6 C03H C03I H03I 120.2 C03H C03I C03Z 119.6(2) C03Z C03I H03I 120.2 C02W C03J H03J 120.0 C03C C03J C02W 120.1(2) C03C C03J H03J 120.0 C02K C03K H03K 119.9 C02N C03K C02K 120.1(2) C02N C03K H03K 119.9 C01U C03L H03L 119.7 C03T C03L C01U 120.6(3) C03T C03L H03L 119.7 C02J C03M H03M 119.8 C03W C03M C02J 120.4(2) C03W C03M H03M 119.8 C038 C03N H03N 120.2 C042 C03N C038 119.5(2) C042 C03N H03N 120.2 C02O C03O H03O 119.9 C02O C03O C040 120.2(2) C040 C03O H03O 119.9 C02I C03P H03P 119.5 C040 C03P C02I 120.9(3) C040 C03P H03P 119.5 C02T C03Q H03Q 119.9 C03Z C03Q C02T 120.2(2) C03Z C03Q H03Q 119.9 C026 C03R H03R 119.9 C02D C03R C026 120.3(2) C02D C03R H03R 119.9 C02R C03S C031 119.7(2) C02R C03S H03S 120.1 C031 C03S H03S 120.1 C03L C03T H03T 119.9 C03L C03T C03X 120.2(2) C03X C03T H03T 119.9 C02X C03U H03U 119.6 C045 C03U C02X 120.7(2) C045 C03U H03U 119.6 C03F C03V H03V 120.1 C03F C03V C044 119.9(2) C044 C03V H03V 120.1 C02Z C03W H03W 119.8 C03M C03W C02Z 120.4(2) C03M C03W H03W 119.8 C034 C03X C03T 120.3(2) C034 C03X H03X 119.8 C03T C03X H03X 119.8 C030 C03Y C037 120.0(2) C030 C03Y H03Y 120.0 C037 C03Y H03Y 120.0 C03I C03Z H03Z 119.8 C03Q C03Z C03I 120.4(2) C03Q C03Z H03Z 119.8 C03O C040 C03P 119.7(2) C03O C040 H040 120.1 C03P C040 H040 120.1 C02G C041 H041 119.8 C042 C041 C02G 120.4(2) C042 C041 H041 119.8 C03N C042 H042 119.8 C041 C042 C03N 120.5(2) C041 C042 H042 119.8 C02B C043 H043 119.9 C046 C043 C02B 120.2(2) C046 C043 H043 119.9 C03G C044 C03V 120.2(2) C03G C044 H044 119.9 C03V C044 H044 119.9 C03U C045 H045 120.0 C046 C045 C03U 119.9(2) C046 C045 H045 120.0 C043 C046 H046 119.9 C045 C046 C043 120.3(3) C045 C046 H046 119.9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance V001 S004 2.3574(7) V001 S005 2.3749(7) V001 S006 2.3861(7) V001 S008 2.3653(7) V001 S00A 2.3790(7) V001 S00B 2.3662(7) V002 S003 2.3819(7) V002 S007 2.3886(7) V002 S009 2.3655(7) V002 S00D 2.3733(7) V002 S00G 2.3628(7) V002 S00H 2.3618(7) S003 C01E 1.751(2) S004 C029 1.741(2) S005 C01H 1.745(2) S006 C00U 1.750(2) S007 C01S 1.752(2) S008 C01X 1.746(2) S009 C016 1.743(2) S00A C02I 1.757(2) S00B C012 1.751(2) P00C C00L 1.791(2) P00C C00Y 1.794(2) P00C C01C 1.798(2) P00C C02B 1.796(2) S00D C01I 1.750(2) P00E C00N 1.798(2) P00E C00V 1.797(2) P00E C00Z 1.799(2) P00E C02G 1.795(2) P00F C00K 1.796(2) P00F C00M 1.798(2) P00F C01B 1.796(2) P00F C02T 1.798(2) S00G C01U 1.752(2) S00H C023 1.743(2) P00I C00Q 1.793(2) P00I C00T 1.801(2) P00I C015 1.801(2) P00I C02Q 1.797(2) C00J H00J 0.9500 C00J C00T 1.393(3) C00J C01L 1.382(3) C00K C013 1.393(3) C00K C01F 1.395(3) C00L C00P 1.394(3) C00L C01Q 1.397(3) C00M C00R 1.397(3) C00M C017 1.391(3) C00N C00X 1.389(3) C00N C01T 1.397(3) C00O H00O 0.9500 C00O C01C 1.400(3) C00O C028 1.379(3) C00P H00P 0.9500 C00P C01A 1.385(3) C00Q C010 1.393(3) C00Q C037 1.391(3) C00R H00R 0.9500 C00R C01R 1.379(3) C00S H00S 0.9500 C00S C00Y 1.392(3) C00S C01G 1.389(3) C00T C01V 1.400(3) C00U C01H 1.403(3) C00U C01W 1.399(3) C00V C00W 1.395(3) C00V C02F 1.393(3) C00W H00W 0.9500 C00W C03B 1.385(3) C00X H00X 0.9500 C00X C02E 1.391(3) C00Y C02N 1.397(3) C00Z C01M 1.390(3) C00Z C02Z 1.397(3) C010 H010 0.9500 C010 C02U 1.388(3) C011 H011 0.9500 C011 C015 1.386(3) C011 C019 1.389(3) C012 C01P 1.398(3) C012 C029 1.400(3) C013 H013 0.9500 C013 C01O 1.389(3) C014 H014 0.9500 C014 C01B 1.385(3) C014 C024 1.393(3) C015 C02M 1.394(3) C016 C01S 1.404(3) C016 C033 1.399(3) C017 H017 0.9500 C017 C02H 1.389(3) C018 H018 0.9500 C018 C01T 1.384(3) C018 C022 1.385(3) C019 H019 0.9500 C019 C02V 1.390(3) C01A H01A 0.9500 C01A C036 1.389(3) C01B C031 1.401(3) C01C C01J 1.393(3) C01D H01D 0.9500 C01D C01I 1.404(3) C01D C02W 1.379(3) C01E C01I 1.403(3) C01E C03C 1.404(3) C01F H01F 0.9500 C01F C01Z 1.391(3) C01G H01G 0.9500 C01G C02K 1.386(3) C01H C025 1.407(3) C01J H01J 0.9500 C01J C03A 1.374(3) C01K H01K 0.9500 C01K C01S 1.402(3) C01K C03D 1.388(3) C01L H01L 0.9500 C01L C01Y 1.382(3) C01M H01M 0.9500 C01M C02J 1.388(3) C01N H01N 0.9500 C01N C01O 1.377(3) C01N C01Z 1.383(3) C01O H01O 0.9500 C01P H01P 0.9500 C01P C026 1.386(3) C01Q H01Q 0.9500 C01Q C020 1.388(3) C01R H01R 0.9500 C01R C021 1.392(3) C01T H01T 0.9500 C01U C023 1.405(3) C01U C03L 1.395(3) C01V H01V 0.9500 C01V C02C 1.378(3) C01W H01W 0.9500 C01W C02S 1.398(3) C01X C02I 1.403(3) C01X C02O 1.402(3) C01Y H01Y 0.9500 C01Y C02C 1.388(3) C01Z H01Z 0.9500 C020 H020 0.9500 C020 C036 1.379(3) C021 H021 0.9500 C021 C02H 1.374(3) C022 H022 0.9500 C022 C02E 1.388(3) C023 C034 1.406(3) C024 H024 0.9500 C024 C02R 1.386(3) C025 H025 0.9500 C025 C035 1.385(3) C026 H026 0.9500 C026 C03R 1.388(3) C027 H027 0.9500 C027 C02M 1.378(3) C027 C02V 1.380(3) C028 H028 0.9500 C028 C02Y 1.388(3) C029 C02D 1.409(3) C02A H02A 0.9500 C02A C02G 1.402(3) C02A C038 1.376(3) C02B C02X 1.394(3) C02B C043 1.398(3) C02C H02C 0.9500 C02D H02D 0.9500 C02D C03R 1.376(3) C02E H02E 0.9500 C02F H02F 0.9500 C02F C03E 1.384(3) C02G C041 1.391(3) C02H H02H 0.9500 C02I C03P 1.398(3) C02J H02J 0.9500 C02J C03M 1.387(4) C02K H02K 0.9500 C02K C03K 1.384(3) C02L H02L 0.9500 C02L C03B 1.380(3) C02L C03E 1.376(3) C02M H02M 0.9500 C02N H02N 0.9500 C02N C03K 1.378(3) C02O H02O 0.9500 C02O C03O 1.379(3) C02P H02P 0.9500 C02P C033 1.390(3) C02P C03D 1.388(3) C02Q C039 1.400(3) C02Q C03G 1.400(3) C02R H02R 0.9500 C02R C03S 1.377(4) C02S H02S 0.9500 C02S C035 1.381(3) C02T C032 1.396(3) C02T C03Q 1.396(3) C02U H02U 0.9500 C02U C030 1.384(3) C02V H02V 0.9500 C02W H02W 0.9500 C02W C03J 1.390(3) C02X H02X 0.9500 C02X C03U 1.380(3) C02Y H02Y 0.9500 C02Y C03A 1.380(3) C02Z H02Z 0.9500 C02Z C03W 1.384(3) C030 H030 0.9500 C030 C03Y 1.385(4) C031 H031 0.9500 C031 C03S 1.386(3) C032 H032 0.9500 C032 C03H 1.385(3) C033 H033 0.9500 C034 H034 0.9500 C034 C03X 1.377(3) C035 H035 0.9500 C036 H036 0.9500 C037 H037 0.9500 C037 C03Y 1.385(3) C038 H038 0.9500 C038 C03N 1.386(3) C039 H039 0.9500 C039 C03F 1.376(3) C03A H03A 0.9500 C03B H03B 0.9500 C03C H03C 0.9500 C03C C03J 1.381(3) C03D H03D 0.9500 C03E H03E 0.9500 C03F H03F 0.9500 C03F C03V 1.379(3) C03G H03G 0.9500 C03G C044 1.378(3) C03H H03H 0.9500 C03H C03I 1.379(3) C03I H03I 0.9500 C03I C03Z 1.386(3) C03J H03J 0.9500 C03K H03K 0.9500 C03L H03L 0.9500 C03L C03T 1.379(3) C03M H03M 0.9500 C03M C03W 1.378(4) C03N H03N 0.9500 C03N C042 1.379(3) C03O H03O 0.9500 C03O C040 1.383(4) C03P H03P 0.9500 C03P C040 1.388(3) C03Q H03Q 0.9500 C03Q C03Z 1.377(3) C03R H03R 0.9500 C03S H03S 0.9500 C03T H03T 0.9500 C03T C03X 1.388(4) C03U H03U 0.9500 C03U C045 1.378(4) C03V H03V 0.9500 C03V C044 1.381(3) C03W H03W 0.9500 C03X H03X 0.9500 C03Y H03Y 0.9500 C03Z H03Z 0.9500 C040 H040 0.9500 C041 H041 0.9500 C041 C042 1.378(3) C042 H042 0.9500 C043 H043 0.9500 C043 C046 1.385(3) C044 H044 0.9500 C045 H045 0.9500 C045 C046 1.375(4) C046 H046 0.9500