#------------------------------------------------------------------------------ #$Date: 2021-03-23 07:38:01 +0200 (Tue, 23 Mar 2021) $ #$Revision: 263233 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242499.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_7242499 loop_ _publ_author_name Ismiyarto, 'Kishi, Nobuki' 'Adachi, Yuki' 'Jiang, Rui' 'Doi, Takahiro' 'Zhou, Da-Yang' 'Asano, Kaori' 'Obora, Yasushi' 'Suzuki, Takayoshi' 'Sasai, Hiroaki' 'Suzuki, Takeyuki' _publ_section_title ; Catalytic enantioselective intramolecular Tishchenko reaction of meso-dialdehyde: synthesis of (S)-cedarmycins ; _journal_issue 19 _journal_name_full 'RSC Advances' _journal_page_first 11606 _journal_page_last 11609 _journal_paper_doi 10.1039/D1RA00915J _journal_volume 11 _journal_year 2021 _chemical_formula_moiety '(C72 H48 N24 Zn6 I12), 2(C19 H20 O4), 2.5(C1 H2 Cl2)' _chemical_formula_sum 'C112.5 H93 Cl5 I12 N24 O8 Zn6' _chemical_formula_weight 4001.37 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2019-07-09 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-07-28 deposited with the CCDC. 2021-03-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.5970(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 34.9669(3) _cell_length_b 14.81360(10) _cell_length_c 30.7587(2) _cell_measurement_reflns_used 97276 _cell_measurement_temperature 100.15 _cell_measurement_theta_max 79.3690 _cell_measurement_theta_min 2.5680 _cell_volume 15607.3(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'Rigaku HyPix-6000 area detector' _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 78.00 143.00 0.50 1.23 -- 53.80 77.00-150.00 130 2 \w 7.00 47.00 0.50 1.23 -- 53.80 -77.00 -90.00 80 3 \w 35.00 71.00 0.50 1.23 -- 53.80 -57.00 120.00 72 4 \w -24.00 38.00 0.50 1.23 -- 53.80 -19.00 -30.00 124 5 \w -34.00 71.00 0.50 1.23 -- 53.80 -38.00 -90.00 210 6 \w 53.00 79.00 0.50 1.23 -- 53.80 -77.00 -90.00 52 7 \w 76.00 118.00 0.50 1.23 -- 53.80 77.00-180.00 84 8 \w 23.00 140.00 0.50 4.92 -- 108.00 -82.00-120.00 234 9 \w 150.00 193.00 0.50 4.92 -- 108.00 57.00 150.00 86 10 \w 70.00 95.00 0.50 4.92 -- 108.00 -57.00-180.00 50 11 \w 19.00 129.00 0.50 4.92 -- 108.00 -19.00 -30.00 220 12 \w 169.00 196.00 0.50 4.92 -- 108.00 57.00 -60.00 54 13 \w 85.00 113.00 0.50 4.92 -- 108.00 57.00 -60.00 56 14 \w 34.00 99.00 0.50 4.92 -- 108.00 -57.00-120.00 130 15 \w 26.00 64.00 0.50 4.92 -- 108.00 -57.00-180.00 76 16 \w 115.00 196.00 0.50 4.92 -- 108.00 38.00 120.00 162 17 \w 172.00 197.00 0.50 4.92 -- 108.00 38.00 60.00 50 18 \w 35.00 143.00 0.50 1.23 -- 53.80 38.00 -30.00 216 19 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 120.00 226 20 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00-150.00 226 21 \w -36.00 86.00 0.50 1.23 -- 53.80 -82.00 120.00 244 22 \w 81.00 143.00 0.50 1.23 -- 53.80 82.00 -30.00 124 23 \w 30.00 55.00 0.50 1.23 -- 53.80 57.00 -90.00 50 24 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 30.00 226 25 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 -30.00 226 26 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 150.00 226 27 \w -36.00 84.00 0.50 1.23 -- 53.80 -77.00 60.00 240 28 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 -60.00 226 29 \w -36.00 72.00 0.50 1.23 -- 53.80 -38.00 120.00 216 30 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00-120.00 226 31 \w 81.00 143.00 0.50 1.23 -- 53.80 82.00 30.00 124 32 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 0.00 226 33 \w 35.00 143.00 0.50 1.23 -- 53.80 38.00-120.00 216 34 \w 30.00 143.00 0.50 1.23 -- 53.80 57.00 60.00 226 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB PRO' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0169815000 _diffrn_orient_matrix_UB_12 0.0339898000 _diffrn_orient_matrix_UB_13 0.0472628000 _diffrn_orient_matrix_UB_21 -0.0059309000 _diffrn_orient_matrix_UB_22 -0.0943788000 _diffrn_orient_matrix_UB_23 0.0186684000 _diffrn_orient_matrix_UB_31 0.0412160000 _diffrn_orient_matrix_UB_32 -0.0275232000 _diffrn_orient_matrix_UB_33 -0.0055820000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0879 _diffrn_reflns_av_unetI/netI 0.0345 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.954 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 320208 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.954 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.472 _diffrn_reflns_theta_min 2.580 _diffrn_source 'rotating anode X-ray generator' _diffrn_source_type micromax007 _exptl_absorpt_coefficient_mu 20.865 _exptl_absorpt_correction_T_max 0.156 _exptl_absorpt_correction_T_min 0.005 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.703 _exptl_crystal_description rod _exptl_crystal_F_000 7604 _exptl_crystal_size_max 0.155 _exptl_crystal_size_mid 0.078 _exptl_crystal_size_min 0.057 _refine_diff_density_max 1.993 _refine_diff_density_min -1.209 _refine_diff_density_rms 0.194 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.225 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1690 _refine_ls_number_reflns 32630 _refine_ls_number_restraints 923 _refine_ls_restrained_S_all 1.216 _refine_ls_R_factor_all 0.0976 _refine_ls_R_factor_gt 0.0884 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2857 _refine_ls_wR_factor_ref 0.3029 _reflns_Friedel_coverage 0.000 _reflns_number_gt 25738 _reflns_number_total 32630 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL lot190304-5,6-hexane-190508-ts-x222-3_a.res in P2/c lot190304-5,6-hexane-190508-ts-x222-3.res created by SHELXL-2018/3 at 16:31:32 on 09-Jul-2019 REM Old TITL Lot190304-5,6-hexane-190508-TS-X222-3 in P2/c REM SHELXT solution in P2/c: R1 0.370, Rweak 0.034, Alpha 0.059 REM 1.018 for 1272 systematic absences, Orientation as input REM Formula found by SHELXT: C217 N48 O14 Zn26 CELL 1.54184 34.9669 14.8136 30.7587 90 101.597 90 ZERR 8 0.0003 0.0001 0.0002 0 0.001 0 LATT 1 SYMM -X,+Y,0.5-Z SFAC C H Cl I N O Zn UNIT 450 372 20 48 96 32 24 SADI C113 C112 C107 C106 SADI C112 C111 C106 C105 SADI C111 C110 C105 C104 SADI C110 C109 C104 C103 SADI 0.04 C113 C111 C107 C105 SADI 0.04 C113 C109 C107 C103 SADI 0.04 C112 C110 C106 C104 SADI 0.04 C111 C109 C105 C103 SADI Zn6 I12 Zn6 I12A SADI Zn6 I11 Zn6 I11A SIMU C73 Cl1 Cl2 SIMU C74 Cl4 Cl3 SIMU 0.04 0.08 1.7 O5 C108 C114 O6 C96 C113 C117 C97 C116 C115 C98 C100 = C119 O7 C99 C110 O8 SIMU C82 O2 C76 C92 O1 C77 C83 C91 C89 C78 C88 C84 C90 C93 C79 C81 C87 C85 = C94 O3 C80 C86 O4 SIMU 0.01 0.01 2 C111 C108 C113 C109 C112 C110 SIMU 0.01 0.01 2 Cl5 C75 Cl6 SIMU 0.01 0.01 2 C108 C113 C112 C111 C110 C109 C103 C102 C107 C106 C105 C104 SIMU 0.01 0.01 2 C97 O5 C114 C95 C115 O6 C96 C102 C116 C118 C117 C101 C103 = C107 C119 O7 C98 C100 C104 C106 O8 C99 C105 RIGU O2 C76 C92 O1 C77 C83 C91 C89 C78 C82 C88 C84 C90 C93 C79 C81 C87 C85 = C94 O3 C80 C86 O4 RIGU Cl6 C75 Cl5 RIGU O7 O5 C114 C95 C115 O6 C96 C102 C116 C118 C117 C97 C101 C103 C107 C119 = C98 C100 C104 C106 O8 C99 C105 C113 C108 C109 C112 C110 C111 L.S. 10 0 0 PLAN 20 TEMP -173 list 4 acta ABIN fmap 2 53 REM REM REM WGHT 0.200000 FVAR 0.05547 0.75082 0.47625 0.59606 0.49396 0.53800 0.53984 ZN6 7 1.077507 1.123515 1.094086 11.00000 0.08429 0.04490 = 0.07107 -0.00141 -0.00857 0.00657 PART 1 ZN3 7 0.670608 0.836188 0.269032 51.00000 0.09381 0.02529 = 0.07502 -0.01274 0.01877 -0.00738 PART 0 ZN1 7 0.168045 0.359624 0.274599 11.00000 0.09448 0.04095 = 0.09226 0.00827 0.00921 -0.00255 PART 1 ZN2 7 0.374366 1.106437 0.432620 21.00000 0.07089 0.05749 = 0.08212 -0.01456 0.00027 -0.00480 ZN5 7 0.862380 0.412753 0.949549 31.00000 0.07195 0.05083 = 0.08590 0.00556 0.00088 -0.00294 ZN4 7 0.571681 0.384145 0.603533 61.00000 0.07720 0.04968 = 0.06958 0.00803 -0.00691 -0.01400 PART 0 N4 5 0.234183 0.814166 0.310131 11.00000 0.08147 0.03627 = 0.06785 -0.00191 0.00470 0.00310 N6 5 0.180208 0.823638 0.249481 11.00000 0.07032 0.04601 = 0.07641 0.00036 0.00062 0.00534 N5 5 0.219802 0.950142 0.270905 11.00000 0.07680 0.04176 = 0.07329 0.00204 -0.00192 0.01094 N12 5 0.538217 0.851560 0.413160 11.00000 0.07969 0.05462 = 0.07132 0.00606 -0.00042 -0.00815 N1 5 0.181113 0.495827 0.279887 11.00000 0.08420 0.04132 = 0.08384 0.00701 0.00241 0.00081 N11 5 0.573285 0.722228 0.441538 11.00000 0.08057 0.04701 = 0.06972 0.00108 0.00020 -0.00775 N24 5 1.032927 0.636596 0.917088 11.00000 0.09481 0.05363 = 0.07761 -0.00095 0.00032 0.00367 N10 5 0.521563 0.773630 0.473903 11.00000 0.07377 0.05811 = 0.06771 0.00838 -0.00023 -0.00400 N20 5 1.062237 1.017642 1.049761 11.00000 0.09073 0.04072 = 0.07944 -0.00300 -0.00132 -0.00578 N23 5 1.069537 0.768296 0.941840 11.00000 0.08993 0.04880 = 0.07278 -0.00400 -0.00502 0.00456 N3 5 0.118127 1.054357 0.141008 11.00000 0.08739 0.03504 = 0.08203 -0.00311 -0.00742 0.00353 N16 5 0.720968 0.561649 0.772291 11.00000 0.07681 0.04468 = 0.09233 0.00687 -0.01659 -0.01188 N22 5 1.017546 0.723688 0.975382 11.00000 0.08817 0.04989 = 0.07286 -0.00339 -0.00001 0.00133 N15 5 0.684366 1.018174 0.775213 11.00000 0.07788 0.04471 = 0.09683 0.00250 0.00340 -0.00142 N7 5 0.420762 1.016774 0.439937 11.00000 0.07720 0.07015 = 0.08132 -0.00543 -0.00589 0.00297 N9 5 0.640079 0.830909 0.320052 11.00000 0.09042 0.06112 = 0.06685 -0.00045 0.00848 -0.00248 N2 5 0.332224 1.035779 0.389832 11.00000 0.08027 0.04294 = 0.09521 -0.01513 -0.00599 -0.00039 N17 5 0.736475 0.699760 0.807790 11.00000 0.08532 0.04564 = 0.09048 -0.00161 -0.01645 -0.00225 N19 5 0.914713 0.485966 0.950921 11.00000 0.09882 0.05661 = 0.10289 0.00517 -0.01321 -0.02244 N18 5 0.681682 0.688526 0.748454 11.00000 0.09139 0.04256 = 0.10969 0.00090 -0.01839 -0.00631 N14 5 0.827211 0.476017 0.897885 11.00000 0.08393 0.05315 = 0.09214 0.01489 -0.00682 -0.00421 N21 5 1.135229 0.654097 0.821563 11.00000 0.10589 0.04977 = 0.07951 -0.00808 0.00156 0.01098 C8 1 0.272723 0.946204 0.334001 11.00000 0.08164 0.04433 = 0.07254 -0.00031 0.01024 0.00802 C18 1 0.189604 0.910129 0.245964 11.00000 0.07635 0.03661 = 0.07366 -0.00085 0.00071 0.00914 C17 1 0.240503 0.900532 0.303229 11.00000 0.07866 0.03640 = 0.07549 0.00286 0.00311 0.00546 O2 6 0.893900 1.074790 0.601359 11.00000 0.12151 0.09757 = 0.11377 0.00650 0.03505 0.02497 C16 1 0.203581 0.777197 0.281141 11.00000 0.08550 0.04115 = 0.06730 -0.00080 0.00813 -0.00252 C71 1 1.045215 0.779807 0.970445 11.00000 0.07518 0.04817 = 0.07857 -0.00513 -0.00456 -0.00246 C34 1 0.516408 0.839267 0.443417 11.00000 0.07505 0.04977 = 0.06494 0.00719 -0.00132 -0.01283 N8 5 0.564570 0.487491 0.556257 11.00000 0.10634 0.05804 = 0.09772 0.02052 -0.02070 -0.01808 C13 1 0.165083 0.961002 0.209100 11.00000 0.07771 0.03749 = 0.08340 -0.00795 -0.00624 0.00494 C53 1 0.741723 0.612509 0.802450 11.00000 0.07595 0.04700 = 0.09842 0.00439 -0.00180 -0.00268 C44 1 0.773206 0.567907 0.836038 11.00000 0.08293 0.04134 = 0.08322 0.00108 -0.01651 -0.00685 N13 5 0.615976 0.447760 0.647907 11.00000 0.12159 0.04680 = 0.10148 0.00965 -0.03593 -0.01348 C35 1 0.549357 0.715378 0.469721 11.00000 0.07502 0.06110 = 0.07069 0.00940 -0.01337 -0.01484 C5 1 0.157438 0.552465 0.254287 11.00000 0.08400 0.04479 = 0.08926 0.00652 -0.00233 -0.00657 AFIX 43 H5 2 0.135333 0.528650 0.234523 11.00000 -1.20000 AFIX 0 C3 1 0.195559 0.679430 0.282328 11.00000 0.08166 0.03833 = 0.07116 -0.00015 0.00328 0.00586 C14 1 0.172889 1.049266 0.200566 11.00000 0.09374 0.04286 = 0.07579 0.00456 -0.01146 -0.00229 AFIX 43 H14 2 0.194490 1.079439 0.218313 11.00000 -1.20000 AFIX 0 C21 1 0.483106 0.902735 0.442987 11.00000 0.08453 0.05340 = 0.07453 -0.00257 0.00008 -0.01160 C36 1 0.566489 0.793080 0.413688 11.00000 0.06953 0.05154 = 0.06732 0.00880 -0.01086 -0.00846 C4 1 0.163362 0.644701 0.254952 11.00000 0.09077 0.04778 = 0.07907 0.00587 -0.00619 0.00181 AFIX 43 H4 2 0.145279 0.683359 0.236615 11.00000 -1.20000 AFIX 0 C64 1 1.032197 0.962341 1.050196 11.00000 0.06853 0.06189 = 0.07387 -0.00614 -0.00738 0.00700 AFIX 43 H64 2 1.014369 0.976756 1.068739 11.00000 -1.20000 AFIX 0 C63 1 1.026113 0.885920 1.025039 11.00000 0.07065 0.05520 = 0.07850 -0.00256 -0.00373 0.00105 AFIX 43 H63 2 1.004452 0.848358 1.026781 11.00000 -1.20000 AFIX 0 C26 1 0.555195 0.636786 0.500376 11.00000 0.08363 0.05292 = 0.08491 0.00774 -0.01481 -0.00167 C72 1 1.061947 0.695747 0.916192 11.00000 0.09000 0.04959 = 0.07472 -0.00261 -0.00365 -0.00792 C70 1 1.011364 0.652377 0.946997 11.00000 0.08643 0.05331 = 0.07358 -0.00001 -0.00120 0.00487 C52 1 0.690913 0.601131 0.746454 11.00000 0.08287 0.04367 = 0.10137 0.00100 -0.01004 -0.00894 C62 1 1.050322 0.862417 0.997599 11.00000 0.09567 0.05724 = 0.06983 -0.00618 -0.00517 -0.00644 C56 1 0.963108 0.584125 0.987050 11.00000 0.07990 0.05945 = 0.08574 -0.00036 -0.01123 -0.00384 AFIX 43 H56 2 0.974618 0.615900 1.013248 11.00000 -1.20000 AFIX 0 C55 1 0.931744 0.528700 0.987139 11.00000 0.08031 0.06123 = 0.09578 0.00170 0.00351 0.00297 AFIX 43 H55 2 0.922180 0.521046 1.013709 11.00000 -1.20000 AFIX 0 C39 1 0.664825 0.545555 0.712103 11.00000 0.09592 0.04700 = 0.09941 0.00650 -0.02283 -0.01632 C15 1 0.148729 1.094535 0.165453 11.00000 0.08778 0.03599 = 0.08720 0.00244 -0.01049 0.00084 AFIX 43 H15 2 0.154482 1.155234 0.159131 11.00000 -1.20000 AFIX 0 C20 1 0.466295 0.912918 0.479152 11.00000 0.07965 0.07061 = 0.08401 0.00133 0.00400 0.00390 AFIX 43 H20 2 0.475857 0.880161 0.505661 11.00000 -1.20000 AFIX 0 C57 1 0.977927 0.593899 0.949347 11.00000 0.09131 0.04247 = 0.08072 0.00428 -0.00385 0.00182 C43 1 0.791864 0.610686 0.874392 11.00000 0.08482 0.05416 = 0.09385 0.00403 -0.01471 -0.00738 AFIX 43 H43 2 0.786750 0.672269 0.879692 11.00000 -1.20000 AFIX 0 C27 1 0.527230 0.613402 0.523042 11.00000 0.08784 0.05708 = 0.07721 0.01217 -0.00150 -0.01311 AFIX 43 H27 2 0.504103 0.648445 0.520170 11.00000 -1.20000 AFIX 0 C2 1 0.219997 0.621238 0.310792 11.00000 0.08493 0.05082 = 0.07998 -0.00109 -0.00343 -0.00255 AFIX 43 H2 2 0.241587 0.643768 0.331792 11.00000 -1.20000 AFIX 0 C1 1 0.212074 0.530637 0.307704 11.00000 0.09728 0.04377 = 0.08591 0.00891 -0.00366 -0.00505 AFIX 43 H1 2 0.229353 0.490531 0.326165 11.00000 -1.20000 AFIX 0 C31 1 0.592122 0.805626 0.381456 11.00000 0.08289 0.06165 = 0.07071 0.00530 0.00280 -0.00646 C28 1 0.532512 0.537399 0.550731 11.00000 0.09164 0.07122 = 0.08091 0.02271 -0.01614 -0.02222 AFIX 43 H28 2 0.512475 0.521148 0.566021 11.00000 -1.20000 AFIX 0 C45 1 0.783120 0.478631 0.828249 11.00000 0.08669 0.05191 = 0.09596 -0.00070 -0.01485 -0.00182 AFIX 43 H45 2 0.771768 0.447883 0.801679 11.00000 -1.20000 AFIX 0 C19 1 0.435477 0.971012 0.476609 11.00000 0.10331 0.06900 = 0.08068 -0.00951 0.00813 -0.00488 AFIX 43 H19 2 0.424210 0.978874 0.502001 11.00000 -1.20000 AFIX 0 O1 6 0.851328 1.125549 0.645550 11.00000 0.11658 0.09513 = 0.13475 -0.01256 0.03786 0.00512 C38 1 0.675195 0.460683 0.701714 11.00000 0.09212 0.04864 = 0.09484 -0.00374 -0.02789 -0.00437 AFIX 43 H38 2 0.698973 0.434548 0.716860 11.00000 -1.20000 AFIX 0 C67 1 1.086577 0.679889 0.883608 11.00000 0.09812 0.05044 = 0.08101 -0.00339 0.00681 0.00361 C32 1 0.626298 0.757942 0.385003 11.00000 0.09590 0.07516 = 0.07140 0.01187 0.00849 0.01408 AFIX 43 H32 2 0.634052 0.715300 0.408167 11.00000 -1.20000 AFIX 0 C33 1 0.649184 0.773812 0.353793 11.00000 0.09410 0.08269 = 0.07179 0.01247 0.01215 0.01120 AFIX 43 H33 2 0.673047 0.741530 0.356796 11.00000 -1.20000 AFIX 0 C47 1 0.661451 0.961137 0.749159 11.00000 0.09279 0.04903 = 0.14426 -0.00094 -0.01726 0.00651 AFIX 43 H47 2 0.639457 0.984690 0.729122 11.00000 -1.20000 AFIX 0 C49 1 0.698842 0.834561 0.777183 11.00000 0.08371 0.04566 = 0.10876 0.00014 -0.01274 -0.00298 C54 1 0.706908 0.735289 0.778199 11.00000 0.08563 0.04730 = 0.10139 -0.00175 -0.00495 -0.00675 C51 1 0.715831 0.983619 0.802730 11.00000 0.10630 0.04763 = 0.09784 -0.01149 0.00714 -0.00836 AFIX 43 H51 2 0.733355 1.023628 0.820940 11.00000 -1.20000 AFIX 0 C7 1 0.279520 1.037570 0.328417 11.00000 0.09803 0.03765 = 0.14180 0.00896 -0.04385 -0.00208 AFIX 43 H7 2 0.264068 1.070221 0.304623 11.00000 -1.20000 AFIX 0 C46 1 0.810463 0.437154 0.861411 11.00000 0.08673 0.05017 = 0.10846 0.00067 -0.00150 0.00418 AFIX 43 H46 2 0.817245 0.376254 0.856910 11.00000 -1.20000 AFIX 0 C9 1 0.297840 0.899298 0.365417 11.00000 0.10404 0.04910 = 0.09092 0.00615 -0.02979 -0.00402 AFIX 43 H9 2 0.295403 0.835835 0.368377 11.00000 -1.20000 AFIX 0 C50 1 0.723565 0.891753 0.805437 11.00000 0.07731 0.05254 = 0.09649 -0.00398 -0.00899 -0.00494 AFIX 43 H50 2 0.745244 0.868662 0.826120 11.00000 -1.20000 AFIX 0 C29 1 0.605882 0.874393 0.316315 11.00000 0.09040 0.08859 = 0.08456 0.01808 0.00816 -0.00651 AFIX 43 H29 2 0.597994 0.913713 0.291749 11.00000 -1.20000 AFIX 0 C69 1 1.143907 0.713657 0.855595 11.00000 0.09973 0.06606 = 0.09205 -0.01620 0.00599 -0.01405 AFIX 43 H69 2 1.167310 0.747537 0.858038 11.00000 -1.20000 AFIX 0 C37 1 0.649911 0.412172 0.667959 11.00000 0.12689 0.04051 = 0.09931 0.00909 -0.03232 -0.00997 AFIX 43 H37 2 0.657214 0.353924 0.659588 11.00000 -1.20000 AFIX 0 C68 1 1.122083 0.728526 0.886068 11.00000 0.10933 0.07295 = 0.08218 -0.01620 0.00580 -0.01656 AFIX 43 H68 2 1.130239 0.771184 0.909130 11.00000 -1.20000 AFIX 0 C6 1 0.308336 1.079335 0.357209 11.00000 0.09390 0.03893 = 0.15924 0.00163 -0.04056 -0.00353 AFIX 43 H6 2 0.311768 1.142463 0.354124 11.00000 -1.20000 AFIX 0 C59 1 0.926541 0.501340 0.912791 11.00000 0.12182 0.12928 = 0.09116 -0.02884 0.00317 -0.06267 AFIX 43 H59 2 0.912435 0.475498 0.886067 11.00000 -1.20000 AFIX 0 C60 1 1.085595 0.997238 1.022884 11.00000 0.12435 0.06595 = 0.13187 -0.03032 0.03268 -0.03257 AFIX 43 H60 2 1.107011 1.036318 1.022223 11.00000 -1.20000 AFIX 0 C42 1 0.817956 0.561774 0.904576 11.00000 0.08929 0.05748 = 0.09134 0.01332 -0.02143 -0.01685 AFIX 43 H42 2 0.830042 0.590164 0.931542 11.00000 -1.20000 AFIX 0 C30 1 0.581354 0.864918 0.346544 11.00000 0.08353 0.10826 = 0.09012 0.02365 0.01611 0.01548 AFIX 43 H30 2 0.557787 0.898461 0.343204 11.00000 -1.20000 AFIX 0 C65 1 1.102336 0.606586 0.820411 11.00000 0.10343 0.07779 = 0.10538 -0.04221 0.01370 -0.01597 AFIX 43 H65 2 1.095412 0.562905 0.797570 11.00000 -1.20000 AFIX 0 C61 1 1.081191 0.923565 0.995779 11.00000 0.13595 0.06170 = 0.11052 -0.01872 0.04422 -0.02109 AFIX 43 H61 2 1.098455 0.913363 0.976056 11.00000 -1.20000 AFIX 0 C48 1 0.667683 0.869018 0.749410 11.00000 0.12044 0.04821 = 0.17687 -0.01151 -0.05957 0.01246 AFIX 43 H48 2 0.650170 0.830596 0.730204 11.00000 -1.20000 AFIX 0 C10 1 0.327380 0.947523 0.393235 11.00000 0.11604 0.05079 = 0.10147 0.01188 -0.03921 0.00016 AFIX 43 H10 2 0.344810 0.915507 0.415642 11.00000 -1.20000 AFIX 0 C41 1 0.605131 0.527685 0.660797 11.00000 0.11118 0.06639 = 0.11779 0.00882 -0.03081 -0.00328 AFIX 43 H41 2 0.579852 0.550085 0.648307 11.00000 -1.20000 AFIX 0 C22 1 0.466379 0.944946 0.404880 11.00000 0.10896 0.12187 = 0.08085 0.02568 0.02175 0.03219 AFIX 43 H22 2 0.476147 0.935007 0.378604 11.00000 -1.20000 AFIX 0 C12 1 0.133427 0.922243 0.183240 11.00000 0.10797 0.05380 = 0.12588 0.02214 -0.04855 -0.01749 AFIX 43 H12 2 0.127678 0.860627 0.187612 11.00000 -1.20000 AFIX 0 C40 1 0.629788 0.578947 0.691953 11.00000 0.11133 0.04973 = 0.14243 0.00461 -0.04334 0.00340 AFIX 43 H40 2 0.622118 0.637665 0.699214 11.00000 -1.20000 AFIX 0 C11 1 0.109612 0.971095 0.150824 11.00000 0.11108 0.06888 = 0.12889 0.03309 -0.05194 -0.02316 AFIX 43 H11 2 0.086284 0.944169 0.134962 11.00000 -1.20000 AFIX 0 C23 1 0.436165 1.000559 0.404102 11.00000 0.12625 0.13878 = 0.08162 0.03721 0.01696 0.05264 AFIX 43 H23 2 0.425110 1.029883 0.377021 11.00000 -1.20000 AFIX 0 C66 1 1.077825 0.616943 0.850256 11.00000 0.10777 0.08325 = 0.11327 -0.03997 0.02455 -0.02717 AFIX 43 H66 2 1.055064 0.580711 0.847694 11.00000 -1.20000 AFIX 0 C58 1 0.957516 0.551869 0.911684 11.00000 0.11262 0.08878 = 0.08534 -0.00489 0.01122 -0.01087 AFIX 43 H58 2 0.965903 0.559409 0.884386 11.00000 -1.20000 AFIX 0 C25 1 0.588147 0.585438 0.505863 11.00000 0.08562 0.09328 = 0.14255 0.05348 0.00572 -0.00631 AFIX 43 H25 2 0.608033 0.598929 0.489882 11.00000 -1.20000 AFIX 0 C77 1 0.884339 0.978706 0.659972 11.00000 0.11311 0.09025 = 0.12434 0.00056 0.04082 0.01734 O3 6 0.907200 1.396105 0.582848 11.00000 0.19382 0.11292 = 0.16499 0.00786 0.05037 -0.00536 AFIX 83 H3 2 0.921490 1.397010 0.563925 11.00000 -1.50000 AFIX 0 C76 1 0.865804 1.049924 0.625282 11.00000 0.11644 0.09139 = 0.11794 -0.00125 0.03729 0.00615 C24 1 0.592203 0.513843 0.534851 11.00000 0.10164 0.06803 = 0.15077 0.02853 -0.01031 0.01190 AFIX 43 H24 2 0.616090 0.481264 0.539918 11.00000 -1.20000 AFIX 0 C83 1 0.829954 1.011520 0.593492 11.00000 0.10857 0.10751 = 0.15014 -0.02397 0.03102 0.01579 O4 6 0.852896 1.399077 0.634473 11.00000 0.27818 0.11498 = 0.19874 0.02130 0.11296 0.05794 AFIX 83 H4A 2 0.838656 1.431545 0.615412 11.00000 -1.50000 AFIX 0 C80 1 0.914195 0.851985 0.724248 11.00000 0.16900 0.11386 = 0.16766 0.01504 0.05888 0.02280 AFIX 43 H80 2 0.926028 0.813363 0.747792 11.00000 -1.20000 AFIX 0 C81 1 0.933551 0.875970 0.691680 11.00000 0.12767 0.15738 = 0.08879 0.01206 0.00411 0.02972 AFIX 43 H81 2 0.957706 0.847027 0.691192 11.00000 -1.20000 AFIX 0 C92 1 0.883533 1.153125 0.572664 11.00000 0.17769 0.12414 = 0.09529 0.00999 0.01723 -0.01829 AFIX 23 H92A 2 0.854862 1.161563 0.566215 11.00000 -1.20000 H92B 2 0.892072 1.143681 0.544205 11.00000 -1.20000 AFIX 0 C89 1 0.880282 1.182993 0.669540 11.00000 0.13196 0.10147 = 0.13650 -0.00858 0.04073 -0.00040 AFIX 23 H89A 2 0.904326 1.147962 0.680897 11.00000 -1.20000 H89B 2 0.871054 1.209013 0.695239 11.00000 -1.20000 AFIX 0 C88 1 0.834208 0.940842 0.564873 11.00000 0.13544 0.17687 = 0.15785 -0.06354 0.02503 -0.00079 AFIX 43 H88 2 0.859891 0.918559 0.566190 11.00000 -1.20000 AFIX 0 C78 1 0.860202 0.947052 0.687692 11.00000 0.14518 0.07387 = 0.11485 0.00314 0.04613 0.00001 AFIX 43 H78 2 0.833732 0.965502 0.684108 11.00000 -1.20000 AFIX 0 C82 1 0.920974 0.936317 0.661054 11.00000 0.13159 0.18764 = 0.13266 0.04883 0.03906 0.04536 AFIX 43 H82 2 0.936179 0.951616 0.639772 11.00000 -1.20000 AFIX 0 C94 1 0.860194 1.316625 0.615025 11.00000 0.12997 0.09918 = 0.17335 -0.00708 0.02287 0.00136 AFIX 13 H94 2 0.835054 1.282833 0.606395 11.00000 -1.20000 AFIX 0 C86 1 0.767408 0.927155 0.536573 11.00000 0.14499 0.17514 = 0.15788 -0.05166 0.01030 0.01636 AFIX 43 H86 2 0.745830 0.890342 0.523756 11.00000 -1.20000 AFIX 0 C79 1 0.877689 0.884593 0.722191 11.00000 0.14049 0.09416 = 0.12429 0.00523 0.04293 0.00762 AFIX 43 H79 2 0.863305 0.866146 0.743772 11.00000 -1.20000 AFIX 0 C90 1 0.889038 1.257596 0.639866 11.00000 0.16670 0.09485 = 0.12393 0.00156 0.03374 0.00496 AFIX 13 H90 2 0.909274 1.296851 0.658336 11.00000 -1.20000 AFIX 0 C91 1 0.903508 1.236814 0.596061 11.00000 0.16216 0.09044 = 0.13279 -0.00622 0.04322 0.00286 AFIX 13 H91 2 0.932419 1.239756 0.598373 11.00000 -1.20000 AFIX 0 C93 1 0.881323 1.316627 0.575184 11.00000 0.17235 0.12286 = 0.13221 0.02018 0.02000 -0.00816 AFIX 13 H93 2 0.864896 1.308707 0.544826 11.00000 -1.20000 AFIX 0 C84 1 0.792046 1.046858 0.588350 11.00000 0.12250 0.19524 = 0.18781 -0.07245 0.00162 0.03867 AFIX 43 H84 2 0.787284 1.095644 0.606595 11.00000 -1.20000 AFIX 0 C85 1 0.762070 1.012602 0.557789 11.00000 0.16017 0.21298 = 0.20462 -0.08486 -0.02148 0.04992 AFIX 43 H85 2 0.737956 1.044039 0.550383 11.00000 -1.20000 AFIX 0 PART 1 I3 4 0.392191 1.242431 0.390095 21.00000 0.11598 0.05739 = 0.11667 0.00116 -0.00364 -0.01631 I4 4 0.350518 1.118239 0.504202 21.00000 0.07767 0.15179 = 0.09871 -0.05284 0.01498 -0.02845 I8 4 0.602945 0.265025 0.562972 61.00000 0.08730 0.04891 = 0.09184 0.00311 0.00153 -0.00334 I7 4 0.512439 0.360329 0.637648 61.00000 0.09044 0.07872 = 0.07716 0.00221 0.00466 -0.03003 I10 4 0.870867 0.249595 0.929403 31.00000 0.08357 0.04832 = 0.15224 0.00349 -0.02062 0.00739 I9 4 0.836918 0.439158 1.021155 31.00000 0.07635 0.10159 = 0.08430 0.01957 0.00528 -0.00841 PART 0 CL1 3 0.695709 0.556888 0.599268 11.00000 0.17111 0.35171 = 0.26924 0.11072 0.00886 -0.01541 CL2 3 0.756477 0.652539 0.573967 11.00000 0.19756 0.37242 = 0.25789 -0.08603 0.07340 -0.06273 CL5 3 0.632028 0.420646 0.790531 11.00000 0.39427 0.30414 = 0.52632 0.25127 0.24836 0.10545 CL6 3 0.557757 0.368333 0.792437 11.00000 0.41519 0.32978 = 0.56645 0.19909 0.21104 0.08806 C75 1 0.580608 0.386584 0.757070 11.00000 0.39301 0.31336 = 0.53974 0.23081 0.24244 0.09317 AFIX 23 H75A 2 0.568735 0.436267 0.737368 11.00000 -1.20000 H75B 2 0.582164 0.331997 0.738938 11.00000 -1.20000 AFIX 0 C73 1 0.712957 0.643994 0.577025 11.00000 0.21604 0.34141 = 0.45371 0.01357 0.19310 -0.08294 AFIX 23 H73A 2 0.697618 0.649244 0.546358 11.00000 -1.20000 H73B 2 0.706646 0.697848 0.593299 11.00000 -1.20000 AFIX 0 C87 1 0.805633 0.901757 0.535910 11.00000 0.13017 0.19083 = 0.13588 -0.05361 0.00757 -0.00632 AFIX 43 H87 2 0.811120 0.857960 0.515446 11.00000 -1.20000 AFIX 0 CL4 3 0.685285 0.568103 0.468367 10.50000 0.14633 0.15365 = 0.17181 0.01273 0.04164 0.03728 CL3 3 0.733533 0.617745 0.411952 10.50000 0.14508 0.35896 = 0.15565 0.07347 0.05223 0.08776 C74 1 0.725671 0.642456 0.461151 10.50000 0.10031 0.30069 = 0.11078 -0.01565 -0.01568 0.02608 AFIX 23 H74A 2 0.718272 0.706702 0.462729 10.50000 -1.20000 H74B 2 0.749234 0.630588 0.484278 10.50000 -1.20000 AFIX 0 PART 1 I12 4 1.111651 1.237890 1.055986 71.00000 0.09698 0.04373 = 0.08028 -0.00319 0.01667 -0.00151 I11 4 1.019882 1.146955 1.132847 71.00000 0.09800 0.06925 = 0.07661 0.00869 0.01841 0.02185 PART 0 O5 6 0.697928 1.174690 0.470414 11.00000 0.18791 0.32837 = 0.15723 0.00584 0.05438 0.00927 O6 6 0.752319 1.259410 0.462184 11.00000 0.18373 0.31123 = 0.16225 0.03941 0.01364 -0.00744 AFIX 66 C96 1 0.696739 1.250172 0.401328 11.00000 0.18174 0.31960 = 0.15290 0.02206 0.02003 0.01145 C101 1 0.665406 1.206320 0.374710 11.00000 0.18611 0.31807 = 0.15624 0.01413 -0.00096 0.02550 AFIX 43 H101 2 0.661735 1.143401 0.378228 11.00000 -1.20000 AFIX 65 C100 1 0.639443 1.254527 0.342946 11.00000 0.19202 0.31321 = 0.15304 0.01928 0.00675 0.03083 AFIX 43 H100 2 0.618028 1.224555 0.324754 11.00000 -1.20000 AFIX 65 C99 1 0.644814 1.346587 0.337799 11.00000 0.18834 0.31453 = 0.14589 0.02719 0.02087 0.02753 AFIX 43 H99 2 0.627070 1.379534 0.316090 11.00000 -1.20000 AFIX 65 C98 1 0.676148 1.390441 0.364417 11.00000 0.18866 0.31703 = 0.15170 0.02726 0.03175 0.02128 AFIX 43 H98 2 0.679819 1.453360 0.360899 11.00000 -1.20000 AFIX 65 C97 1 0.702111 1.342235 0.396181 11.00000 0.18938 0.32205 = 0.16249 0.03017 0.02299 0.01134 AFIX 43 H97 2 0.723526 1.372207 0.414373 11.00000 -1.20000 AFIX 66 PART 2 C108 1 0.748231 1.055957 0.421848 10.50000 0.12971 0.32297 = 0.11784 0.01174 0.02984 -0.00465 C113 1 0.723626 0.984421 0.426446 10.50000 0.12728 0.32321 = 0.11721 0.01019 0.02855 -0.00362 AFIX 43 H113 2 0.698601 0.995850 0.432849 10.50000 -1.20000 AFIX 65 C112 1 0.735638 0.896163 0.421675 10.50000 0.11689 0.32000 = 0.10952 0.00517 0.03489 -0.00272 AFIX 43 H112 2 0.718822 0.847272 0.424817 10.50000 -1.20000 AFIX 65 C111 1 0.772254 0.879440 0.412306 10.50000 0.12143 0.32061 = 0.11516 0.00740 0.03467 -0.00341 AFIX 43 H111 2 0.780464 0.819119 0.409045 10.50000 -1.20000 AFIX 65 C110 1 0.796859 0.950975 0.407708 10.50000 0.11270 0.32018 = 0.10885 0.01131 0.03467 -0.00386 AFIX 43 H110 2 0.821885 0.939546 0.401304 10.50000 -1.20000 AFIX 65 C109 1 0.784848 1.039234 0.412479 10.50000 0.12938 0.32336 = 0.11636 0.01264 0.02844 -0.00660 AFIX 43 H109 2 0.801664 1.088125 0.409337 10.50000 -1.20000 AFIX 0 PART 0 C117 1 0.776266 1.237582 0.506137 11.00000 0.20960 0.32080 = 0.16337 0.03210 0.00355 0.00038 AFIX 23 H11A 2 0.800560 1.273788 0.511686 11.00000 -1.20000 H11B 2 0.783355 1.172793 0.507745 11.00000 -1.20000 AFIX 0 C114 1 0.685660 1.255631 0.495219 11.00000 0.21025 0.32947 = 0.15600 -0.00320 0.04114 0.01386 AFIX 23 H11C 2 0.690157 1.313441 0.480894 11.00000 -1.20000 H11D 2 0.657952 1.251603 0.497836 11.00000 -1.20000 AFIX 0 C119 1 0.749355 1.371416 0.541988 11.00000 0.23394 0.33814 = 0.17766 -0.00006 -0.00281 0.00061 AFIX 13 H119 2 0.747113 1.397613 0.511617 11.00000 -1.20000 AFIX 0 C116 1 0.751256 1.260345 0.540674 11.00000 0.22166 0.33217 = 0.16616 0.01292 0.00598 0.00290 AFIX 13 H116 2 0.766026 1.239683 0.570268 11.00000 -1.20000 AFIX 0 O8 6 0.768783 1.433758 0.575875 11.00000 0.23460 0.34125 = 0.19457 -0.00425 -0.01280 -0.00732 AFIX 83 H8 2 0.786590 1.461110 0.566564 11.00000 -1.50000 AFIX 0 C115 1 0.712844 1.244312 0.539426 11.00000 0.23000 0.33612 = 0.16668 0.00053 0.01850 0.00338 AFIX 13 H115 2 0.706390 1.195520 0.559238 11.00000 -1.20000 AFIX 0 O7 6 0.706764 1.345350 0.601041 11.00000 0.26829 0.35154 = 0.16601 0.00351 -0.00278 0.01520 AFIX 83 H7A 2 0.691885 1.302459 0.604314 11.00000 -1.50000 AFIX 0 PART 1 I1 4 0.127448 0.341456 0.195208 41.00000 0.09972 0.05291 = 0.08000 -0.00014 0.00398 -0.00618 I6 4 0.732916 0.747054 0.292675 51.00000 0.10340 0.04149 = 0.10238 0.00812 0.03915 0.01292 I5 4 0.619174 0.823269 0.198357 51.00000 0.11765 0.06041 = 0.06636 0.00229 0.00888 -0.01224 I2 4 0.231529 0.264154 0.295144 41.00000 0.10384 0.05208 = 0.11621 0.01368 0.01520 0.01815 PART 0 PART 2 I3A 4 0.389963 1.241758 0.408390 -21.00000 0.34715 0.06973 = 0.25666 0.02944 -0.18096 -0.07049 ZN2A 7 0.373630 1.097080 0.442414 -21.00000 0.14348 0.06116 = 0.18610 -0.03902 -0.07851 0.02023 I4A 4 0.352766 1.087507 0.515427 -21.00000 0.15838 0.12930 = 0.13353 -0.05663 -0.03893 0.05864 I9A 4 0.846241 0.417759 1.016858 -31.00000 0.11448 0.24436 = 0.17355 0.12886 -0.00794 -0.00028 ZN5A 7 0.867508 0.406146 0.945480 -31.00000 0.10353 0.07581 = 0.16918 0.05554 -0.05787 -0.01567 I10A 4 0.878092 0.256108 0.908506 -31.00000 0.19212 0.05399 = 0.22316 0.01762 -0.08405 0.01377 I2A 4 0.228448 0.272788 0.305089 -41.00000 0.10299 0.05540 = 0.14935 0.03441 0.05792 0.02168 I1A 4 0.125329 0.335330 0.200239 -41.00000 0.17216 0.05112 = 0.08525 -0.00436 0.03055 -0.02830 I5A 4 0.630981 0.824765 0.197337 -51.00000 0.15174 0.07606 = 0.08685 -0.01997 0.02055 -0.01779 ZN3A 7 0.672634 0.854131 0.274437 -51.00000 0.11826 0.02619 = 0.07785 -0.01243 0.01949 -0.01527 I6A 4 0.735211 0.763277 0.299348 -51.00000 0.15199 0.03857 = 0.13252 0.01234 0.06887 0.01364 I7A 4 0.526591 0.345057 0.630529 -61.00000 0.10989 0.07592 = 0.08661 0.01602 -0.00747 -0.03548 ZN4A 7 0.584447 0.374056 0.594613 -61.00000 0.10614 0.05363 = 0.07857 0.01212 -0.01234 -0.01820 I8A 4 0.621236 0.260307 0.557310 -61.00000 0.12670 0.07448 = 0.10041 0.01209 -0.00374 0.00754 PART 0 C95 1 0.722019 1.202888 0.438279 11.00000 0.16450 0.31882 = 0.14656 0.02177 0.03132 0.00222 C118 1 0.704910 1.360414 0.555347 11.00000 0.24576 0.34242 = 0.16964 -0.00019 0.00345 0.00536 AFIX 13 H118 2 0.682345 1.394967 0.538001 11.00000 -1.20000 AFIX 66 PART 1 C102 1 0.742573 1.105037 0.431891 10.50000 0.13052 0.32124 = 0.11735 0.01286 0.03493 -0.00243 C107 1 0.720199 1.026760 0.426321 10.50000 0.12795 0.32066 = 0.11373 0.01095 0.02779 -0.00081 AFIX 43 H107 2 0.694281 1.027656 0.431381 10.50000 -1.20000 AFIX 65 C106 1 0.735749 0.947173 0.413346 10.50000 0.12306 0.32231 = 0.11157 0.00644 0.03026 -0.00103 AFIX 43 H106 2 0.720457 0.893675 0.409539 10.50000 -1.20000 AFIX 65 C105 1 0.773672 0.945863 0.405942 10.50000 0.12471 0.32110 = 0.11311 0.00936 0.02967 -0.00407 AFIX 43 H105 2 0.784299 0.891469 0.397075 10.50000 -1.20000 AFIX 65 C104 1 0.796046 1.024138 0.411512 10.50000 0.11838 0.32429 = 0.11249 0.01243 0.03259 -0.00668 AFIX 43 H104 2 0.821965 1.023242 0.406452 10.50000 -1.20000 AFIX 65 C103 1 0.780497 1.103726 0.424487 10.50000 0.12672 0.32168 = 0.11483 0.01210 0.03411 -0.00391 AFIX 43 H103 2 0.795789 1.157224 0.428294 10.50000 -1.20000 AFIX 0 PART 0 PART 2 I12A 4 1.116412 1.240337 1.058034 -71.00000 0.12479 0.05326 = 0.09161 0.00967 -0.01918 -0.00601 I11A 4 1.022918 1.157827 1.131431 -71.00000 0.09685 0.06352 = 0.09731 -0.00684 -0.01413 0.01584 HKLF 4 REM lot190304-5,6-hexane-190508-ts-x222-3_a.res in P2/c REM wR2 = 0.3029, GooF = S = 1.225, Restrained GooF = 1.216 for all data REM R1 = 0.0884 for 25738 Fo > 4sig(Fo) and 0.0976 for all 32630 data REM 1690 parameters refined using 923 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.993, deepest hole -1.209, 1-sigma level 0.194 Q1 1 0.6119 0.2600 0.5476 11.00000 0.05 1.99 Q2 1 1.1082 1.2378 1.0429 11.00000 0.05 1.99 Q3 1 0.6174 0.2597 0.5703 11.00000 0.05 1.80 Q4 1 0.3415 1.0423 0.5358 11.00000 0.05 1.78 Q5 1 1.1172 1.2381 1.0738 11.00000 0.05 1.76 Q6 1 0.7382 0.7722 0.3183 11.00000 0.05 1.73 Q7 1 0.1376 0.3228 0.2189 11.00000 0.05 1.65 Q8 1 0.6363 0.8186 0.2170 11.00000 0.05 1.64 Q9 1 0.3828 1.2528 0.4245 11.00000 0.05 1.60 Q10 1 0.2275 0.2620 0.2821 11.00000 0.05 1.58 Q11 1 1.1337 1.2287 1.0612 11.00000 0.05 1.53 Q12 1 0.5140 0.3524 0.6254 11.00000 0.05 1.49 Q13 1 0.2452 0.2732 0.3202 11.00000 0.05 1.46 Q14 1 1.0082 1.1394 1.1247 11.00000 0.05 1.45 Q15 1 0.8949 0.2601 0.9023 11.00000 0.05 1.43 Q16 1 0.1808 0.3593 0.2964 11.00000 0.05 1.43 Q17 1 1.0017 1.1215 1.1332 11.00000 0.05 1.43 Q18 1 0.1303 0.3353 0.1848 11.00000 0.05 1.42 Q19 1 0.6266 0.8284 0.1833 11.00000 0.05 1.42 Q20 1 1.0315 1.1656 1.1299 11.00000 0.05 1.39 REM The information below was added by Olex2. REM REM R1 = 0.0884 for 25738 Fo > 4sig(Fo) and 0.0976 for all 328594 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.99, deepest hole -1.21 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0976 REM R1_gt = 0.0884 REM wR_ref = 0.3029 REM GOOF = 1.225 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 328594 REM Reflections_gt = 25738 REM Parameters = n/a REM Hole = -1.21 REM Peak = 1.99 REM Flack = n/a ; _cod_data_source_file d1ra00915j2.cif _cod_data_source_block lot190304-5_6-hexane-190508-ts-x222-3 _cod_database_code 7242499 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C H O N Zn I' _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. ; _reflns_odcompleteness_completeness 99.93 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H) groups 2. Restrained distances C113-C112 \\sim C107-C106 with sigma of 0.02 C112-C111 \\sim C106-C105 with sigma of 0.02 C111-C110 \\sim C105-C104 with sigma of 0.02 C110-C109 \\sim C104-C103 with sigma of 0.02 C113-C111 \\sim C107-C105 with sigma of 0.04 C113-C109 \\sim C107-C103 with sigma of 0.04 C112-C110 \\sim C106-C104 with sigma of 0.04 C111-C109 \\sim C105-C103 with sigma of 0.04 Zn6-I12 \\sim Zn6-I12A with sigma of 0.02 Zn6-I11 \\sim Zn6-I11A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C73 \\sim Cl1 \\sim Cl2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 C74 \\sim Cl4 \\sim Cl3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 O5 \\sim C108 \\sim C114 \\sim O6 \\sim C96 \\sim C113 \\sim C117 \\sim C97 \\sim C116 \\sim C115 \\sim C98 \\sim C100 \\sim C119 \\sim O7 \\sim C99 \\sim C110 \\sim O8: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 C82 \\sim O2 \\sim C76 \\sim C92 \\sim O1 \\sim C77 \\sim C83 \\sim C91 \\sim C89 \\sim C78 \\sim C88 \\sim C84 \\sim C90 \\sim C93 \\sim C79 \\sim C81 \\sim C87 \\sim C85 \\sim C94 \\sim O3 \\sim C80 \\sim C86 \\sim O4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 C111 \\sim C108 \\sim C113 \\sim C109 \\sim C112 \\sim C110: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 Cl5 \\sim C75 \\sim Cl6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 C108 \\sim C113 \\sim C112 \\sim C111 \\sim C110 \\sim C109 \\sim C103 \\sim C102 \\sim C107 \\sim C106 \\sim C105 \\sim C104: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 C97 \\sim O5 \\sim C114 \\sim C95 \\sim C115 \\sim O6 \\sim C96 \\sim C102 \\sim C116 \\sim C118 \\sim C117 \\sim C101 \\sim C103 \\sim C107 \\sim C119 \\sim O7 \\sim C98 \\sim C100 \\sim C104 \\sim C106 \\sim O8 \\sim C99 \\sim C105: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 4. Rigid body (RIGU) restrains O2, C76, C92, O1, C77, C83, C91, C89, C78, C82, C88, C84, C90, C93, C79, C81, C87, C85, C94, O3, C80, C86, O4 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 Cl6, C75, Cl5 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O7, O5, C114, C95, C115, O6, C96, C102, C116, C118, C117, C97, C101, C103, C107, C119, C98, C100, C104, C106, O8, C99, C105, C113, C108, C109, C112, C110, C111 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(I3A)=Sof(Zn2A)=Sof(I4A)=1-FVAR(1) Sof(Zn2)=Sof(I3)=Sof(I4)=FVAR(1) Sof(I9A)=Sof(Zn5A)=Sof(I10A)=1-FVAR(2) Sof(Zn5)=Sof(I10)=Sof(I9)=FVAR(2) Sof(I2A)=Sof(I1A)=1-FVAR(3) Sof(I1)=Sof(I2)=FVAR(3) Sof(I5A)=Sof(Zn3A)=Sof(I6A)=1-FVAR(4) Sof(Zn3)=Sof(I6)=Sof(I5)=FVAR(4) Sof(I7A)=Sof(Zn4A)=Sof(I8A)=1-FVAR(5) Sof(Zn4)=Sof(I8)=Sof(I7)=FVAR(5) Sof(I12A)=Sof(I11A)=1-FVAR(6) Sof(I12)=Sof(I11)=FVAR(6) Fixed Sof: Cl4(0.5) Cl3(0.5) C74(0.5) H74A(0.5) H74B(0.5) C108(0.5) C113(0.5) H113(0.5) C112(0.5) H112(0.5) C111(0.5) H111(0.5) C110(0.5) H110(0.5) C109(0.5) H109(0.5) C102(0.5) C107(0.5) H107(0.5) C106(0.5) H106(0.5) C105(0.5) H105(0.5) C104(0.5) H104(0.5) C103(0.5) H103(0.5) 6.a Ternary CH refined with riding coordinates: C94(H94), C90(H90), C91(H91), C93(H93), C119(H119), C116(H116), C115(H115), C118(H118) 6.b Secondary CH2 refined with riding coordinates: C92(H92A,H92B), C89(H89A,H89B), C75(H75A,H75B), C73(H73A,H73B), C74(H74A, H74B), C117(H11A,H11B), C114(H11C,H11D) 6.c Aromatic/amide H refined with riding coordinates: C5(H5), C14(H14), C4(H4), C64(H64), C63(H63), C56(H56), C55(H55), C15(H15), C20(H20), C43(H43), C27(H27), C2(H2), C1(H1), C28(H28), C45(H45), C19(H19), C38(H38), C32(H32), C33(H33), C47(H47), C51(H51), C7(H7), C46(H46), C9(H9), C50(H50), C29(H29), C69(H69), C37(H37), C68(H68), C6(H6), C59(H59), C60(H60), C42(H42), C30(H30), C65(H65), C61(H61), C48(H48), C10(H10), C41(H41), C22(H22), C12(H12), C40(H40), C11(H11), C23(H23), C66(H66), C58(H58), C25(H25), C24(H24), C80(H80), C81(H81), C88(H88), C78(H78), C82(H82), C86(H86), C79(H79), C84(H84), C85(H85), C87(H87), C101(H101), C100(H100), C99(H99), C98(H98), C97(H97), C113(H113), C112(H112), C111(H111), C110(H110), C109(H109), C107(H107), C106(H106), C105(H105), C104(H104), C103(H103) 6.d Fitted hexagon refined as free rotating group: C96(C101,C100,C99,C98,C97), C108(C113,C112,C111,C110,C109), C102(C107,C106, C105,C104,C103) 6.e Tetrahedral OH refined with riding coordinates: O3(H3), O4(H4A), O8(H8), O7(H7A) 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3.8123 0.5049 40 2 4 -1.1691 0.2649 40 2 5 -2.3916 -0.2619 40 2 6 2.4504 -0.0713 40 2 7 1.1900 -0.3569 40 2 8 -2.1637 0.3874 40 2 9 -1.4374 0.5437 40 3 0 1.5776 -0.0589 40 3 1 -0.7079 -0.2701 40 3 2 -0.7019 0.0084 40 3 3 3.8962 0.2978 40 4 0 1.0323 -0.0648 40 4 1 1.0820 0.4977 40 4 2 -0.8090 -0.0279 40 4 3 -0.8425 0.8908 40 4 4 -1.6853 0.3523 40 4 5 2.9658 0.2767 40 4 6 0.2916 0.2531 40 4 7 -0.7019 0.6927 40 5 0 -2.6660 0.3659 40 5 1 -1.1588 0.3510 40 5 2 1.8207 0.8635 40 5 3 -0.3605 0.4074 40 5 4 -2.0877 -0.1079 40 5 5 0.1176 0.3563 40 5 6 0.9397 0.2607 40 6 0 -0.3938 0.2488 40 6 1 3.3526 0.6165 40 6 2 1.8881 0.0600 40 6 3 -0.8525 0.2866 41 0 0 -0.7883 0.5017 41 0 2 2.0801 -0.2537 41 0 4 -0.2516 1.7355 41 0 6 2.0799 0.8935 41 1 0 1.7858 0.3167 41 1 1 3.1230 1.1144 41 1 2 0.2858 0.2176 41 1 3 -2.9399 -0.0037 41 1 4 -1.6072 0.1623 41 1 5 0.3410 0.6692 41 1 6 -0.2363 0.6997 41 1 7 -2.4041 -0.1456 41 2 0 -2.4245 0.3845 41 2 1 0.2665 0.6669 41 2 2 2.2788 0.9023 41 2 3 0.8024 -0.1019 41 2 4 -4.5641 -0.0973 41 2 5 -0.6105 0.1580 41 2 6 0.5718 0.8130 41 2 7 0.6264 -0.0595 41 4 1 1.0619 0.0167 41 4 2 -1.1490 -0.1799 41 4 3 -1.7543 -0.2140 41 4 4 4.4501 0.4028 41 4 5 0.1881 -0.1737 41 5 0 1.9718 -0.1630 41 5 1 0.1661 -1.0113 41 5 2 -2.4722 -0.2943 41 5 3 -0.4456 0.0233 41 6 0 0.0751 -0.4339 42 0 0 -0.1489 1.4926 42 0 2 -1.4832 -0.9895 42 0 4 -1.1817 0.1184 42 1 0 1.4986 -0.5768 42 1 1 -1.0143 -0.5101 42 1 2 -0.6152 -0.7540 42 1 3 0.2835 -0.6889 42 1 4 0.1736 0.4057 42 2 0 0.0309 -1.2746 42 2 1 -0.8214 -0.7892 42 2 2 1.4729 0.1541 42 2 3 2.5312 0.6961 42 2 4 0.1838 -0.9154 42 3 0 0.0154 -0.8118 42 4 1 -0.2417 0.0836 42 4 2 -0.8061 -0.1758 42 5 0 -0.4049 0.1582 43 0 0 -0.4415 -0.9914 43 1 0 1.2021 0.1696 43 1 1 1.4440 0.2437 43 2 0 0.9248 0.3590 43 2 1 0.2781 0.1091 43 3 0 -0.7008 0.7157 0 0 0 0.0 0.0 ; _olex2_date_sample_data_collection 2019-05-08 _olex2_exptl_crystal_mounting_method 'attaced to a capton film' _olex2_submission_original_sample_id TS-X222 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.835 _oxdiff_exptl_absorpt_empirical_full_min 0.573 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 Zn6 Zn 1.07751(3) 1.12351(6) 1.09409(3) 0.0701(2) Uani 1 1 d D . . . . Zn3 Zn 0.6706(3) 0.8362(7) 0.2690(4) 0.0645(11) Uani 0.49(2) 1 d . . P A 1 Zn1 Zn 0.16805(3) 0.35962(6) 0.27460(4) 0.0772(3) Uani 1 1 d . . . . . Zn2 Zn 0.37437(8) 1.1064(3) 0.43262(10) 0.0723(6) Uani 0.751(6) 1 d . . P B 1 Zn5 Zn 0.86238(19) 0.4128(5) 0.94955(18) 0.0717(11) Uani 0.476(10) 1 d . . P C 1 Zn4 Zn 0.57168(13) 0.3841(3) 0.60353(15) 0.0685(8) Uani 0.538(11) 1 d . . P D 1 N4 N 0.23418(16) 0.8142(4) 0.31013(17) 0.0633(11) Uani 1 1 d . . . . . N6 N 0.18021(16) 0.8236(4) 0.24948(19) 0.0662(12) Uani 1 1 d . . . . . N5 N 0.21980(16) 0.9501(4) 0.27091(18) 0.0663(12) Uani 1 1 d . . . . . N12 N 0.53822(18) 0.8516(4) 0.41316(19) 0.0707(13) Uani 1 1 d . . . . . N1 N 0.18111(18) 0.4958(4) 0.2799(2) 0.0718(13) Uani 1 1 d . . . . . N11 N 0.57328(17) 0.7222(4) 0.44154(18) 0.0678(13) Uani 1 1 d . . . . . N24 N 1.0329(2) 0.6366(4) 0.9171(2) 0.0777(15) Uani 1 1 d . . . . . N10 N 0.52156(17) 0.7736(4) 0.47390(18) 0.0685(13) Uani 1 1 d . . . . . N20 N 1.06224(19) 1.0176(4) 1.0498(2) 0.0729(14) Uani 1 1 d . . . . . N23 N 1.06954(19) 0.7683(4) 0.9418(2) 0.0735(14) Uani 1 1 d . . . . . N3 N 0.11813(18) 1.0544(4) 0.1410(2) 0.0716(14) Uani 1 1 d . . . . . N16 N 0.72097(17) 0.5616(4) 0.7723(2) 0.0760(15) Uani 1 1 d . . . . . N22 N 1.01755(19) 0.7237(4) 0.97538(19) 0.0726(14) Uani 1 1 d . . . . . N15 N 0.68437(18) 1.0182(4) 0.7752(2) 0.0751(14) Uani 1 1 d . . . . . N7 N 0.42076(18) 1.0168(5) 0.4399(2) 0.0793(16) Uani 1 1 d . . . . . N9 N 0.64008(19) 0.8309(4) 0.32005(19) 0.0738(14) Uani 1 1 d . . . . . N2 N 0.33222(18) 1.0358(4) 0.3898(2) 0.0761(15) Uani 1 1 d . . . . . N17 N 0.73647(18) 0.6998(4) 0.8078(2) 0.0786(16) Uani 1 1 d . . . . . N19 N 0.9147(2) 0.4860(5) 0.9509(2) 0.091(2) Uani 1 1 d . . . . . N18 N 0.6817(2) 0.6885(4) 0.7485(3) 0.0866(19) Uani 1 1 d . . . . . N14 N 0.82721(19) 0.4760(4) 0.8979(2) 0.0798(16) Uani 1 1 d . . . . . N21 N 1.1352(2) 0.6541(4) 0.8216(2) 0.0808(16) Uani 1 1 d . . . . . C8 C 0.2727(2) 0.9462(5) 0.3340(2) 0.0669(14) Uani 1 1 d . . . . . C18 C 0.18960(19) 0.9101(4) 0.2460(2) 0.0642(14) Uani 1 1 d . . . . . C17 C 0.2405(2) 0.9005(4) 0.3032(2) 0.0652(14) Uani 1 1 d . . . . . O2 O 0.8939(2) 1.0748(5) 0.6014(2) 0.1094(18) Uani 1 1 d . U . . . C16 C 0.2036(2) 0.7772(4) 0.2811(2) 0.0657(14) Uani 1 1 d . . . . . C71 C 1.0452(2) 0.7798(5) 0.9704(2) 0.0701(16) Uani 1 1 d . . . . . C34 C 0.51641(19) 0.8393(5) 0.4434(2) 0.0654(14) Uani 1 1 d . . . . . N8 N 0.5646(2) 0.4875(5) 0.5563(2) 0.093(2) Uani 1 1 d . . . . . C13 C 0.1651(2) 0.9610(4) 0.2091(2) 0.0693(16) Uani 1 1 d . . . . . C53 C 0.7417(2) 0.6125(5) 0.8024(3) 0.0765(18) Uani 1 1 d . . . . . C44 C 0.7732(2) 0.5679(5) 0.8360(2) 0.0738(17) Uani 1 1 d . . . . . N13 N 0.6160(2) 0.4478(5) 0.6479(2) 0.098(2) Uani 1 1 d . . . . . C35 C 0.5494(2) 0.7154(5) 0.4697(2) 0.0728(17) Uani 1 1 d . . . . . C5 C 0.1574(2) 0.5525(5) 0.2543(3) 0.0754(17) Uani 1 1 d . . . . . H5 H 0.135333 0.528650 0.234523 0.091 Uiso 1 1 calc R . . . . C3 C 0.1956(2) 0.6794(4) 0.2823(2) 0.0654(14) Uani 1 1 d . . . . . C14 C 0.1729(2) 1.0493(5) 0.2006(2) 0.0748(18) Uani 1 1 d . . . . . H14 H 0.194490 1.079439 0.218313 0.090 Uiso 1 1 calc R . . . . C21 C 0.4831(2) 0.9027(5) 0.4430(2) 0.0730(16) Uani 1 1 d . . . . . C36 C 0.56649(19) 0.7931(5) 0.4137(2) 0.0662(15) Uani 1 1 d . . . . . C4 C 0.1634(2) 0.6447(5) 0.2550(2) 0.0758(18) Uani 1 1 d . . . . . H4 H 0.145279 0.683359 0.236615 0.091 Uiso 1 1 calc R . . . . C64 C 1.0322(2) 0.9623(5) 1.0502(2) 0.0711(16) Uani 1 1 d . . . . . H64 H 1.014369 0.976756 1.068739 0.085 Uiso 1 1 calc R . . . . C63 C 1.0261(2) 0.8859(5) 1.0250(2) 0.0707(16) Uani 1 1 d . . . . . H63 H 1.004452 0.848358 1.026781 0.085 Uiso 1 1 calc R . . . . C26 C 0.5552(2) 0.6368(5) 0.5004(3) 0.0783(19) Uani 1 1 d . . . . . C72 C 1.0619(2) 0.6957(5) 0.9162(2) 0.0743(17) Uani 1 1 d . . . . . C70 C 1.0114(2) 0.6524(5) 0.9470(2) 0.0735(17) Uani 1 1 d . . . . . C52 C 0.6909(2) 0.6011(5) 0.7465(3) 0.0800(19) Uani 1 1 d . . . . . C62 C 1.0503(2) 0.8624(5) 0.9976(2) 0.0773(18) Uani 1 1 d . . . . . C56 C 0.9631(2) 0.5841(6) 0.9871(3) 0.0789(19) Uani 1 1 d . . . . . H56 H 0.974618 0.615900 1.013248 0.095 Uiso 1 1 calc R . . . . C55 C 0.9317(2) 0.5287(6) 0.9871(3) 0.0811(19) Uani 1 1 d . . . . . H55 H 0.922180 0.521046 1.013709 0.097 Uiso 1 1 calc R . . . . C39 C 0.6648(3) 0.5456(5) 0.7121(3) 0.087(2) Uani 1 1 d . . . . . C15 C 0.1487(2) 1.0945(5) 0.1655(2) 0.0742(17) Uani 1 1 d . . . . . H15 H 0.154482 1.155234 0.159131 0.089 Uiso 1 1 calc R . . . . C20 C 0.4663(2) 0.9129(6) 0.4792(3) 0.0798(18) Uani 1 1 d . . . . . H20 H 0.475857 0.880161 0.505661 0.096 Uiso 1 1 calc R . . . . C57 C 0.9779(2) 0.5939(5) 0.9493(2) 0.0745(17) Uani 1 1 d . . . . . C43 C 0.7919(2) 0.6107(6) 0.8744(3) 0.082(2) Uani 1 1 d . . . . . H43 H 0.786750 0.672269 0.879692 0.099 Uiso 1 1 calc R . . . . C27 C 0.5272(2) 0.6134(5) 0.5230(2) 0.0766(18) Uani 1 1 d . . . . . H27 H 0.504103 0.648445 0.520170 0.092 Uiso 1 1 calc R . . . . C2 C 0.2200(2) 0.6212(5) 0.3108(2) 0.0747(17) Uani 1 1 d . . . . . H2 H 0.241587 0.643768 0.331792 0.090 Uiso 1 1 calc R . . . . C1 C 0.2121(2) 0.5306(5) 0.3077(3) 0.0787(19) Uani 1 1 d . . . . . H1 H 0.229353 0.490531 0.326165 0.094 Uiso 1 1 calc R . . . . C31 C 0.5921(2) 0.8056(5) 0.3815(2) 0.0735(16) Uani 1 1 d . . . . . C28 C 0.5325(3) 0.5374(6) 0.5507(3) 0.086(2) Uani 1 1 d . . . . . H28 H 0.512475 0.521148 0.566021 0.103 Uiso 1 1 calc R . . . . C45 C 0.7831(2) 0.4786(5) 0.8282(3) 0.083(2) Uani 1 1 d . . . . . H45 H 0.771768 0.447883 0.801679 0.099 Uiso 1 1 calc R . . . . C19 C 0.4355(3) 0.9710(6) 0.4766(3) 0.086(2) Uani 1 1 d . . . . . H19 H 0.424210 0.978874 0.502001 0.103 Uiso 1 1 calc R . . . . O1 O 0.8513(2) 1.1255(5) 0.6456(3) 0.114(2) Uani 1 1 d . U . . . C38 C 0.6752(2) 0.4607(5) 0.7017(3) 0.085(2) Uani 1 1 d . . . . . H38 H 0.698973 0.434548 0.716860 0.102 Uiso 1 1 calc R . . . . C67 C 1.0866(2) 0.6799(5) 0.8836(3) 0.0781(18) Uani 1 1 d . . . . . C32 C 0.6263(3) 0.7579(6) 0.3850(3) 0.082(2) Uani 1 1 d . . . . . H32 H 0.634052 0.715300 0.408167 0.098 Uiso 1 1 calc R . . . . C33 C 0.6492(3) 0.7738(6) 0.3538(2) 0.083(2) Uani 1 1 d . . . . . H33 H 0.673047 0.741530 0.356796 0.100 Uiso 1 1 calc R . . . . C47 C 0.6615(3) 0.9611(6) 0.7492(4) 0.101(3) Uani 1 1 d . . . . . H47 H 0.639457 0.984690 0.729122 0.121 Uiso 1 1 calc R . . . . C49 C 0.6988(2) 0.8346(5) 0.7772(3) 0.084(2) Uani 1 1 d . . . . . C54 C 0.7069(2) 0.7353(5) 0.7782(3) 0.081(2) Uani 1 1 d . . . . . C51 C 0.7158(3) 0.9836(5) 0.8027(3) 0.086(2) Uani 1 1 d . . . . . H51 H 0.733355 1.023628 0.820940 0.103 Uiso 1 1 calc R . . . . C7 C 0.2795(3) 1.0376(5) 0.3284(4) 0.102(3) Uani 1 1 d . . . . . H7 H 0.264068 1.070221 0.304623 0.122 Uiso 1 1 calc R . . . . C46 C 0.8105(2) 0.4372(6) 0.8614(3) 0.085(2) Uani 1 1 d . . . . . H46 H 0.817245 0.376254 0.856910 0.102 Uiso 1 1 calc R . . . . C9 C 0.2978(3) 0.8993(5) 0.3654(3) 0.088(2) Uani 1 1 d . . . . . H9 H 0.295403 0.835835 0.368377 0.106 Uiso 1 1 calc R . . . . C50 C 0.7236(2) 0.8918(5) 0.8054(3) 0.0791(19) Uani 1 1 d . . . . . H50 H 0.745244 0.868662 0.826120 0.095 Uiso 1 1 calc R . . . . C29 C 0.6059(3) 0.8744(7) 0.3163(3) 0.089(2) Uani 1 1 d . . . . . H29 H 0.597994 0.913713 0.291749 0.107 Uiso 1 1 calc R . . . . C69 C 1.1439(3) 0.7137(6) 0.8556(3) 0.088(2) Uani 1 1 d . . . . . H69 H 1.167310 0.747537 0.858038 0.105 Uiso 1 1 calc R . . . . C37 C 0.6499(3) 0.4122(5) 0.6680(3) 0.097(3) Uani 1 1 d . . . . . H37 H 0.657214 0.353924 0.659588 0.116 Uiso 1 1 calc R . . . . C68 C 1.1221(3) 0.7285(6) 0.8861(3) 0.090(2) Uani 1 1 d . . . . . H68 H 1.130239 0.771184 0.909130 0.108 Uiso 1 1 calc R . . . . C6 C 0.3083(3) 1.0793(5) 0.3572(4) 0.107(4) Uani 1 1 d . . . . . H6 H 0.311768 1.142463 0.354124 0.128 Uiso 1 1 calc R . . . . C59 C 0.9265(3) 0.5013(9) 0.9128(3) 0.117(4) Uani 1 1 d . . . . . H59 H 0.912435 0.475498 0.886067 0.140 Uiso 1 1 calc R . . . . C60 C 1.0856(3) 0.9972(7) 1.0229(4) 0.106(3) Uani 1 1 d . . . . . H60 H 1.107011 1.036318 1.022223 0.128 Uiso 1 1 calc R . . . . C42 C 0.8180(2) 0.5618(5) 0.9046(3) 0.085(2) Uani 1 1 d . . . . . H42 H 0.830042 0.590164 0.931542 0.102 Uiso 1 1 calc R . . . . C30 C 0.5814(3) 0.8649(8) 0.3465(3) 0.094(3) Uani 1 1 d . . . . . H30 H 0.557787 0.898461 0.343204 0.113 Uiso 1 1 calc R . . . . C65 C 1.1023(3) 0.6066(7) 0.8204(3) 0.097(3) Uani 1 1 d . . . . . H65 H 1.095412 0.562905 0.797570 0.116 Uiso 1 1 calc R . . . . C61 C 1.0812(3) 0.9236(6) 0.9958(3) 0.100(3) Uani 1 1 d . . . . . H61 H 1.098455 0.913363 0.976056 0.120 Uiso 1 1 calc R . . . . C48 C 0.6677(3) 0.8690(6) 0.7494(5) 0.128(5) Uani 1 1 d . . . . . H48 H 0.650170 0.830596 0.730204 0.153 Uiso 1 1 calc R . . . . C10 C 0.3274(3) 0.9475(6) 0.3932(3) 0.098(3) Uani 1 1 d . . . . . H10 H 0.344810 0.915507 0.415642 0.118 Uiso 1 1 calc R . . . . C41 C 0.6051(3) 0.5277(7) 0.6608(4) 0.106(3) Uani 1 1 d . . . . . H41 H 0.579852 0.550085 0.648307 0.127 Uiso 1 1 calc R . . . . C22 C 0.4664(3) 0.9449(8) 0.4049(3) 0.104(3) Uani 1 1 d . . . . . H22 H 0.476147 0.935007 0.378604 0.124 Uiso 1 1 calc R . . . . C12 C 0.1334(3) 0.9222(6) 0.1832(4) 0.106(3) Uani 1 1 d . . . . . H12 H 0.127678 0.860627 0.187612 0.127 Uiso 1 1 calc R . . . . C40 C 0.6298(3) 0.5789(6) 0.6920(4) 0.111(4) Uani 1 1 d . . . . . H40 H 0.622118 0.637665 0.699214 0.133 Uiso 1 1 calc R . . . . C11 C 0.1096(3) 0.9711(7) 0.1508(4) 0.114(4) Uani 1 1 d . . . . . H11 H 0.086284 0.944169 0.134962 0.136 Uiso 1 1 calc R . . . . C23 C 0.4362(3) 1.0006(9) 0.4041(3) 0.116(4) Uani 1 1 d . . . . . H23 H 0.425110 1.029883 0.377021 0.139 Uiso 1 1 calc R . . . . C66 C 1.0778(3) 0.6169(7) 0.8503(3) 0.101(3) Uani 1 1 d . . . . . H66 H 1.055064 0.580711 0.847694 0.121 Uiso 1 1 calc R . . . . C58 C 0.9575(3) 0.5519(7) 0.9117(3) 0.097(2) Uani 1 1 d . . . . . H58 H 0.965903 0.559409 0.884386 0.116 Uiso 1 1 calc R . . . . C25 C 0.5881(3) 0.5854(8) 0.5059(4) 0.110(3) Uani 1 1 d . . . . . H25 H 0.608033 0.598929 0.489882 0.131 Uiso 1 1 calc R . . . . C77 C 0.8843(3) 0.9787(8) 0.6600(4) 0.107(2) Uani 1 1 d . U . . . O3 O 0.9072(3) 1.3961(7) 0.5828(3) 0.155(3) Uani 1 1 d . U . . . H3 H 0.921490 1.397010 0.563925 0.233 Uiso 1 1 calc R . . . . C76 C 0.8658(3) 1.0499(8) 0.6253(4) 0.107(2) Uani 1 1 d . U . . . C24 C 0.5922(3) 0.5138(7) 0.5349(4) 0.112(3) Uani 1 1 d . . . . . H24 H 0.616090 0.481264 0.539918 0.134 Uiso 1 1 calc R . . . . C83 C 0.8300(3) 1.0115(9) 0.5935(4) 0.121(3) Uani 1 1 d . U . . . O4 O 0.8529(4) 1.3991(8) 0.6345(4) 0.188(5) Uani 1 1 d . U . . . H4A H 0.838656 1.431545 0.615412 0.282 Uiso 1 1 calc R . . . . C80 C 0.9142(5) 0.8520(11) 0.7242(6) 0.147(4) Uani 1 1 d . U . . . H80 H 0.926028 0.813363 0.747792 0.176 Uiso 1 1 calc R . . . . C81 C 0.9336(4) 0.8760(11) 0.6917(3) 0.127(4) Uani 1 1 d . U . . . H81 H 0.957706 0.847027 0.691192 0.152 Uiso 1 1 calc R . . . . C92 C 0.8835(4) 1.1531(9) 0.5727(4) 0.134(4) Uani 1 1 d . U . . . H92A H 0.854862 1.161563 0.566215 0.161 Uiso 1 1 calc R . . . . H92B H 0.892072 1.143681 0.544205 0.161 Uiso 1 1 calc R . . . . C89 C 0.8803(4) 1.1830(9) 0.6695(4) 0.121(3) Uani 1 1 d . U . . . H89A H 0.904326 1.147962 0.680897 0.146 Uiso 1 1 calc R . . . . H89B H 0.871054 1.209013 0.695239 0.146 Uiso 1 1 calc R . . . . C88 C 0.8342(4) 0.9408(13) 0.5649(5) 0.157(5) Uani 1 1 d . U . . . H88 H 0.859891 0.918559 0.566190 0.189 Uiso 1 1 calc R . . . . C78 C 0.8602(4) 0.9471(7) 0.6877(4) 0.109(3) Uani 1 1 d . U . . . H78 H 0.833732 0.965502 0.684108 0.130 Uiso 1 1 calc R . . . . C82 C 0.9210(4) 0.9363(12) 0.6611(4) 0.149(5) Uani 1 1 d . U . . . H82 H 0.936179 0.951616 0.639772 0.179 Uiso 1 1 calc R . . . . C94 C 0.8602(4) 1.3166(10) 0.6150(5) 0.135(3) Uani 1 1 d . U . . . H94 H 0.835054 1.282833 0.606395 0.162 Uiso 1 1 calc R . . . . C86 C 0.7674(5) 0.9272(13) 0.5366(5) 0.162(6) Uani 1 1 d . U . . . H86 H 0.745830 0.890342 0.523756 0.195 Uiso 1 1 calc R . . . . C79 C 0.8777(4) 0.8846(9) 0.7222(4) 0.117(3) Uani 1 1 d . U . . . H79 H 0.863305 0.866146 0.743772 0.141 Uiso 1 1 calc R . . . . C90 C 0.8890(5) 1.2576(9) 0.6399(4) 0.128(3) Uani 1 1 d . U . . . H90 H 0.909274 1.296851 0.658336 0.153 Uiso 1 1 calc R . . . . C91 C 0.9035(5) 1.2368(8) 0.5961(4) 0.127(3) Uani 1 1 d . U . . . H91 H 0.932419 1.239756 0.598373 0.152 Uiso 1 1 calc R . . . . C93 C 0.8813(5) 1.3166(11) 0.5752(5) 0.144(4) Uani 1 1 d . U . . . H93 H 0.864896 1.308707 0.544826 0.173 Uiso 1 1 calc R . . . . C84 C 0.7920(4) 1.0469(13) 0.5884(6) 0.173(6) Uani 1 1 d . U . . . H84 H 0.787284 1.095644 0.606595 0.207 Uiso 1 1 calc R . . . . C85 C 0.7621(5) 1.0126(15) 0.5578(7) 0.201(8) Uani 1 1 d . U . . . H85 H 0.737956 1.044039 0.550383 0.241 Uiso 1 1 calc R . . . . I3 I 0.39219(4) 1.24243(10) 0.39010(5) 0.1005(5) Uani 0.751(6) 1 d . . P B 1 I4 I 0.35052(4) 1.11824(19) 0.50420(7) 0.1098(7) Uani 0.751(6) 1 d . . P B 1 I8 I 0.60294(12) 0.26503(11) 0.56297(6) 0.0783(7) Uani 0.538(11) 1 d . . P D 1 I7 I 0.51244(12) 0.3603(2) 0.63765(8) 0.0838(6) Uani 0.538(11) 1 d . . P D 1 I10 I 0.87087(7) 0.24960(19) 0.92940(14) 0.1009(9) Uani 0.476(10) 1 d . . P C 1 I9 I 0.83692(8) 0.43916(19) 1.02115(7) 0.0889(8) Uani 0.476(10) 1 d . . P C 1 Cl1 Cl 0.69571(18) 0.5569(7) 0.5993(3) 0.269(4) Uani 1 1 d . U . . . Cl2 Cl 0.7565(2) 0.6525(7) 0.5740(3) 0.272(4) Uani 1 1 d . U . . . Cl5 Cl 0.6320(4) 0.4206(8) 0.7905(5) 0.386(7) Uani 1 1 d . U . . . Cl6 Cl 0.5578(5) 0.3683(10) 0.7924(6) 0.421(7) Uani 1 1 d . U . . . C75 C 0.5806(13) 0.387(3) 0.7571(16) 0.395(8) Uani 1 1 d . U . . . H75A H 0.568735 0.436267 0.737368 0.474 Uiso 1 1 calc R . . . . H75B H 0.582164 0.331997 0.738938 0.474 Uiso 1 1 calc R . . . . C73 C 0.7130(7) 0.644(2) 0.5770(12) 0.319(16) Uani 1 1 d . U . . . H73A H 0.697618 0.649244 0.546358 0.383 Uiso 1 1 calc R . . . . H73B H 0.706646 0.697848 0.593299 0.383 Uiso 1 1 calc R . . . . C87 C 0.8056(4) 0.9018(14) 0.5359(5) 0.155(5) Uani 1 1 d . U . . . H87 H 0.811120 0.857960 0.515446 0.186 Uiso 1 1 calc R . . . . Cl4 Cl 0.6853(2) 0.5681(7) 0.4684(3) 0.156(3) Uani 0.5 1 d . U P . . Cl3 Cl 0.7335(3) 0.6177(11) 0.4120(3) 0.217(6) Uani 0.5 1 d . U P . . C74 C 0.7257(7) 0.642(3) 0.4612(8) 0.176(13) Uani 0.5 1 d . U P . . H74A H 0.718272 0.706702 0.462729 0.211 Uiso 0.5 1 calc R . P . . H74B H 0.749234 0.630588 0.484278 0.211 Uiso 0.5 1 calc R . P . . I12 I 1.11165(19) 1.2379(2) 1.05599(14) 0.0738(9) Uani 0.54(4) 1 d D . P E 1 I11 I 1.01988(17) 1.1470(5) 1.13285(13) 0.0812(9) Uani 0.54(4) 1 d D . P E 1 O5 O 0.6979(4) 1.1747(14) 0.4704(4) 0.222(4) Uani 1 1 d . U . . . O6 O 0.7523(5) 1.2594(15) 0.4622(5) 0.222(4) Uani 1 1 d . U . . . C96 C 0.6967(4) 1.2502(12) 0.4013(4) 0.220(5) Uani 1 1 d . U . . . C101 C 0.6654(5) 1.2063(10) 0.3747(5) 0.225(5) Uani 1 1 d G U . . . H101 H 0.661735 1.143401 0.378228 0.270 Uiso 1 1 calc R . . . . C100 C 0.6394(4) 1.2545(12) 0.3429(4) 0.223(6) Uani 1 1 d G U . . . H100 H 0.618028 1.224555 0.324754 0.268 Uiso 1 1 calc R . . . . C99 C 0.6448(4) 1.3466(12) 0.3378(4) 0.218(5) Uani 1 1 d G U . . . H99 H 0.627070 1.379534 0.316090 0.262 Uiso 1 1 calc R . . . . C98 C 0.6761(5) 1.3904(10) 0.3644(5) 0.219(5) Uani 1 1 d G U . . . H98 H 0.679819 1.453360 0.360899 0.263 Uiso 1 1 calc R . . . . C97 C 0.7021(4) 1.3422(13) 0.3962(4) 0.226(5) Uani 1 1 d G U . . . H97 H 0.723526 1.372207 0.414373 0.272 Uiso 1 1 calc R . . . . C108 C 0.7482(8) 1.0560(19) 0.4218(8) 0.189(4) Uani 0.5 1 d . U P F 2 C113 C 0.7236(6) 0.984(2) 0.4264(8) 0.189(5) Uani 0.5 1 d DG U P F 2 H113 H 0.698601 0.995850 0.432849 0.226 Uiso 0.5 1 calc R . P F 2 C112 C 0.7356(7) 0.896(2) 0.4217(8) 0.180(5) Uani 0.5 1 d DG U P F 2 H112 H 0.718822 0.847272 0.424817 0.217 Uiso 0.5 1 calc R . P F 2 C111 C 0.7723(7) 0.8794(19) 0.4123(8) 0.184(5) Uani 0.5 1 d DG U P F 2 H111 H 0.780464 0.819119 0.409045 0.221 Uiso 0.5 1 calc R . P F 2 C110 C 0.7969(5) 0.951(2) 0.4077(8) 0.179(5) Uani 0.5 1 d DG U P F 2 H110 H 0.821885 0.939546 0.401304 0.215 Uiso 0.5 1 calc R . P F 2 C109 C 0.7848(7) 1.039(2) 0.4125(8) 0.189(5) Uani 0.5 1 d DG U P F 2 H109 H 0.801664 1.088125 0.409337 0.227 Uiso 0.5 1 calc R . P F 2 C117 C 0.7763(8) 1.238(2) 0.5061(7) 0.236(5) Uani 1 1 d . U . . . H11A H 0.800560 1.273788 0.511686 0.283 Uiso 1 1 calc R . . . . H11B H 0.783355 1.172793 0.507745 0.283 Uiso 1 1 calc R . . . . C114 C 0.6857(7) 1.256(2) 0.4952(7) 0.231(5) Uani 1 1 d . U . . . H11C H 0.690157 1.313441 0.480894 0.278 Uiso 1 1 calc R . . . . H11D H 0.657952 1.251603 0.497836 0.278 Uiso 1 1 calc R . . . . C119 C 0.7494(9) 1.371(3) 0.5420(9) 0.256(5) Uani 1 1 d . U . . . H119 H 0.747113 1.397613 0.511617 0.307 Uiso 1 1 calc R . . . . C116 C 0.7513(10) 1.260(3) 0.5407(10) 0.245(5) Uani 1 1 d . U . . . H116 H 0.766026 1.239683 0.570268 0.294 Uiso 1 1 calc R . . . . O8 O 0.7688(5) 1.4338(16) 0.5759(6) 0.265(6) Uani 1 1 d . U . . . H8 H 0.786590 1.461110 0.566564 0.397 Uiso 1 1 calc R . . . . C115 C 0.7128(9) 1.244(2) 0.5394(8) 0.247(5) Uani 1 1 d . U . . . H115 H 0.706390 1.195520 0.559238 0.297 Uiso 1 1 calc R . . . . O7 O 0.7068(5) 1.3453(15) 0.6010(5) 0.268(6) Uani 1 1 d . U . . . H7A H 0.691885 1.302459 0.604314 0.403 Uiso 1 1 calc R . . . . I1 I 0.12745(9) 0.3415(3) 0.19521(16) 0.0795(7) Uani 0.60(2) 1 d . . P G 1 I6 I 0.73292(13) 0.7471(5) 0.2927(2) 0.0798(9) Uani 0.49(2) 1 d . . P A 1 I5 I 0.6192(2) 0.8233(3) 0.19836(12) 0.0828(9) Uani 0.49(2) 1 d . . P A 1 I2 I 0.23153(18) 0.2642(3) 0.2951(2) 0.0917(10) Uani 0.60(2) 1 d . . P G 1 I3A I 0.3900(4) 1.2418(4) 0.4084(5) 0.258(7) Uani 0.249(6) 1 d . . P B 2 Zn2A Zn 0.3736(5) 1.0971(10) 0.4424(6) 0.146(6) Uani 0.249(6) 1 d . . P B 2 I4A I 0.3528(2) 1.0875(6) 0.5154(3) 0.150(3) Uani 0.249(6) 1 d . . P B 2 I9A I 0.84624(17) 0.4178(5) 1.01686(18) 0.183(2) Uani 0.524(10) 1 d . . P C 2 Zn5A Zn 0.8675(2) 0.4061(5) 0.9455(3) 0.128(3) Uani 0.524(10) 1 d . . P C 2 I10A I 0.8781(2) 0.2561(2) 0.9085(3) 0.174(2) Uani 0.524(10) 1 d . . P C 2 I2A I 0.2284(2) 0.2728(6) 0.3051(4) 0.0980(16) Uani 0.40(2) 1 d . . P G 2 I1A I 0.12533(19) 0.3353(4) 0.2002(3) 0.1022(18) Uani 0.40(2) 1 d . . P G 2 I5A I 0.6310(4) 0.8248(3) 0.19734(15) 0.1054(14) Uani 0.51(2) 1 d . . P A 2 Zn3A Zn 0.6726(3) 0.8541(7) 0.2744(4) 0.0741(14) Uani 0.51(2) 1 d . . P A 2 I6A I 0.7352(2) 0.7633(5) 0.2993(3) 0.1021(15) Uani 0.51(2) 1 d . . P A 2 I7A I 0.52659(19) 0.3451(3) 0.63053(14) 0.0946(11) Uani 0.462(11) 1 d . . P D 2 Zn4A Zn 0.5844(2) 0.3741(4) 0.5946(2) 0.0838(14) Uani 0.462(11) 1 d . . P D 2 I8A I 0.6212(2) 0.26031(15) 0.55731(10) 0.1042(12) Uani 0.462(11) 1 d . . P D 2 C95 C 0.7220(6) 1.203(2) 0.4383(7) 0.210(4) Uani 1 1 d . U . . . C118 C 0.7049(9) 1.360(2) 0.5553(8) 0.258(5) Uani 1 1 d . U . . . H118 H 0.682345 1.394967 0.538001 0.310 Uiso 1 1 calc R . . . . C102 C 0.7426(8) 1.105(2) 0.4319(8) 0.188(4) Uani 0.5 1 d . U P H 1 C107 C 0.7202(6) 1.027(2) 0.4263(9) 0.187(5) Uani 0.5 1 d DG U P H 1 H107 H 0.694281 1.027656 0.431381 0.224 Uiso 0.5 1 calc R . P H 1 C106 C 0.7357(7) 0.947(2) 0.4133(8) 0.185(5) Uani 0.5 1 d DG U P H 1 H106 H 0.720457 0.893675 0.409539 0.222 Uiso 0.5 1 calc R . P H 1 C105 C 0.7737(8) 0.9459(19) 0.4059(8) 0.186(5) Uani 0.5 1 d DG U P H 1 H105 H 0.784299 0.891469 0.397075 0.223 Uiso 0.5 1 calc R . P H 1 C104 C 0.7960(5) 1.024(2) 0.4115(9) 0.184(5) Uani 0.5 1 d DG U P H 1 H104 H 0.821965 1.023242 0.406452 0.220 Uiso 0.5 1 calc R . P H 1 C103 C 0.7805(7) 1.104(2) 0.4245(8) 0.186(5) Uani 0.5 1 d DG U P H 1 H103 H 0.795789 1.157224 0.428294 0.224 Uiso 0.5 1 calc R . P H 1 I12A I 1.1164(3) 1.2403(4) 1.05803(18) 0.0956(17) Uani 0.46(4) 1 d D . P E 2 I11A I 1.0229(2) 1.1578(7) 1.1314(2) 0.0906(13) Uani 0.46(4) 1 d D . P E 2 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 Zn6 0.0843(5) 0.0449(5) 0.0711(4) -0.0014(4) -0.0086(4) 0.0066(4) Zn3 0.094(2) 0.025(3) 0.075(2) -0.0127(18) 0.0188(15) -0.0074(18) Zn1 0.0945(6) 0.0410(5) 0.0923(6) 0.0083(4) 0.0092(5) -0.0025(4) Zn2 0.0709(11) 0.0575(13) 0.0821(9) -0.0146(8) 0.0003(8) -0.0048(9) Zn5 0.0719(18) 0.051(2) 0.0859(19) 0.0056(16) 0.0009(17) -0.0029(13) Zn4 0.0772(18) 0.0497(13) 0.0696(15) 0.0080(10) -0.0069(11) -0.0140(13) N4 0.081(3) 0.036(2) 0.068(2) -0.002(2) 0.005(2) 0.003(2) N6 0.070(3) 0.046(3) 0.076(3) 0.000(2) 0.001(2) 0.005(2) N5 0.077(3) 0.042(3) 0.073(3) 0.002(2) -0.002(2) 0.011(2) N12 0.080(3) 0.055(3) 0.071(3) 0.006(2) 0.000(2) -0.008(3) N1 0.084(3) 0.041(3) 0.084(3) 0.007(2) 0.002(3) 0.001(2) N11 0.081(3) 0.047(3) 0.070(3) 0.001(2) 0.000(2) -0.008(2) N24 0.095(4) 0.054(3) 0.078(3) -0.001(3) 0.000(3) 0.004(3) N10 0.074(3) 0.058(3) 0.068(3) 0.008(2) 0.000(2) -0.004(3) N20 0.091(4) 0.041(3) 0.079(3) -0.003(2) -0.001(3) -0.006(3) N23 0.090(4) 0.049(3) 0.073(3) -0.004(2) -0.005(3) 0.005(3) N3 0.087(3) 0.035(3) 0.082(3) -0.003(2) -0.007(3) 0.004(2) N16 0.077(3) 0.045(3) 0.092(3) 0.007(3) -0.017(3) -0.012(2) N22 0.088(4) 0.050(3) 0.073(3) -0.003(2) 0.000(3) 0.001(3) N15 0.078(3) 0.045(3) 0.097(4) 0.002(3) 0.003(3) -0.001(2) N7 0.077(3) 0.070(4) 0.081(3) -0.005(3) -0.006(3) 0.003(3) N9 0.090(4) 0.061(4) 0.067(3) 0.000(2) 0.008(2) -0.002(3) N2 0.080(3) 0.043(3) 0.095(4) -0.015(3) -0.006(3) 0.000(2) N17 0.085(3) 0.046(3) 0.090(3) -0.002(3) -0.016(3) -0.002(3) N19 0.099(4) 0.057(4) 0.103(4) 0.005(3) -0.013(3) -0.022(3) N18 0.091(4) 0.043(3) 0.110(4) 0.001(3) -0.018(3) -0.006(3) N14 0.084(3) 0.053(3) 0.092(4) 0.015(3) -0.007(3) -0.004(3) N21 0.106(4) 0.050(3) 0.080(3) -0.008(3) 0.002(3) 0.011(3) C8 0.082(4) 0.044(3) 0.073(3) 0.000(3) 0.010(3) 0.008(3) C18 0.076(3) 0.037(3) 0.074(3) -0.001(2) 0.001(3) 0.009(3) C17 0.079(4) 0.036(3) 0.075(3) 0.003(3) 0.003(3) 0.005(3) O2 0.122(4) 0.098(5) 0.114(4) 0.007(3) 0.035(3) 0.025(4) C16 0.086(4) 0.041(3) 0.067(3) -0.001(2) 0.008(3) -0.003(3) C71 0.075(4) 0.048(3) 0.079(3) -0.005(3) -0.005(3) -0.002(3) C34 0.075(3) 0.050(3) 0.065(3) 0.007(3) -0.001(3) -0.013(3) N8 0.106(5) 0.058(4) 0.098(4) 0.021(3) -0.021(4) -0.018(4) C13 0.078(4) 0.037(3) 0.083(4) -0.008(3) -0.006(3) 0.005(3) C53 0.076(4) 0.047(4) 0.098(4) 0.004(3) -0.002(3) -0.003(3) C44 0.083(4) 0.041(3) 0.083(4) 0.001(3) -0.017(3) -0.007(3) N13 0.122(5) 0.047(3) 0.101(4) 0.010(3) -0.036(4) -0.013(3) C35 0.075(4) 0.061(4) 0.071(3) 0.009(3) -0.013(3) -0.015(3) C5 0.084(4) 0.045(3) 0.089(4) 0.007(3) -0.002(3) -0.007(3) C3 0.082(4) 0.038(3) 0.071(3) 0.000(2) 0.003(3) 0.006(3) C14 0.094(4) 0.043(3) 0.076(3) 0.005(3) -0.011(3) -0.002(3) C21 0.085(4) 0.053(4) 0.075(3) -0.003(3) 0.000(3) -0.012(3) C36 0.070(3) 0.052(3) 0.067(3) 0.009(3) -0.011(2) -0.008(3) C4 0.091(4) 0.048(4) 0.079(4) 0.006(3) -0.006(3) 0.002(3) C64 0.069(3) 0.062(4) 0.074(3) -0.006(3) -0.007(3) 0.007(3) C63 0.071(3) 0.055(4) 0.079(3) -0.003(3) -0.004(3) 0.001(3) C26 0.084(4) 0.053(4) 0.085(4) 0.008(3) -0.015(3) -0.002(3) C72 0.090(4) 0.050(4) 0.075(3) -0.003(3) -0.004(3) -0.008(3) C70 0.086(4) 0.053(4) 0.074(3) 0.000(3) -0.001(3) 0.005(3) C52 0.083(4) 0.044(3) 0.101(5) 0.001(3) -0.010(4) -0.009(3) C62 0.096(5) 0.057(4) 0.070(3) -0.006(3) -0.005(3) -0.006(3) C56 0.080(4) 0.059(4) 0.086(4) 0.000(3) -0.011(3) -0.004(3) C55 0.080(4) 0.061(4) 0.096(4) 0.002(4) 0.004(3) 0.003(3) C39 0.096(5) 0.047(4) 0.099(5) 0.006(3) -0.023(4) -0.016(3) C15 0.088(4) 0.036(3) 0.087(4) 0.002(3) -0.010(3) 0.001(3) C20 0.080(4) 0.071(5) 0.084(4) 0.001(4) 0.004(3) 0.004(4) C57 0.091(4) 0.042(3) 0.081(4) 0.004(3) -0.004(3) 0.002(3) C43 0.085(4) 0.054(4) 0.094(4) 0.004(3) -0.015(4) -0.007(3) C27 0.088(4) 0.057(4) 0.077(4) 0.012(3) -0.001(3) -0.013(3) C2 0.085(4) 0.051(4) 0.080(4) -0.001(3) -0.003(3) -0.003(3) C1 0.097(5) 0.044(3) 0.086(4) 0.009(3) -0.004(3) -0.005(3) C31 0.083(4) 0.062(4) 0.071(3) 0.005(3) 0.003(3) -0.006(3) C28 0.092(5) 0.071(5) 0.081(4) 0.023(4) -0.016(3) -0.022(4) C45 0.087(4) 0.052(4) 0.096(4) -0.001(3) -0.015(4) -0.002(3) C19 0.103(5) 0.069(5) 0.081(4) -0.010(4) 0.008(4) -0.005(4) O1 0.117(5) 0.095(5) 0.135(5) -0.013(4) 0.038(4) 0.005(4) C38 0.092(5) 0.049(4) 0.095(4) -0.004(3) -0.028(4) -0.004(3) C67 0.098(5) 0.050(4) 0.081(4) -0.003(3) 0.007(3) 0.004(3) C32 0.096(5) 0.075(5) 0.071(4) 0.012(3) 0.008(3) 0.014(4) C33 0.094(5) 0.083(5) 0.072(4) 0.012(4) 0.012(3) 0.011(4) C47 0.093(5) 0.049(4) 0.144(8) -0.001(5) -0.017(5) 0.007(4) C49 0.084(4) 0.046(4) 0.109(5) 0.000(4) -0.013(4) -0.003(3) C54 0.086(4) 0.047(4) 0.101(5) -0.002(3) -0.005(4) -0.007(3) C51 0.106(5) 0.048(4) 0.098(5) -0.011(4) 0.007(4) -0.008(4) C7 0.098(5) 0.038(3) 0.142(7) 0.009(4) -0.044(5) -0.002(3) C46 0.087(4) 0.050(4) 0.108(5) 0.001(4) -0.002(4) 0.004(3) C9 0.104(5) 0.049(4) 0.091(4) 0.006(3) -0.030(4) -0.004(4) C50 0.077(4) 0.053(4) 0.096(4) -0.004(3) -0.009(3) -0.005(3) C29 0.090(5) 0.089(6) 0.085(4) 0.018(4) 0.008(4) -0.007(4) C69 0.100(5) 0.066(5) 0.092(5) -0.016(4) 0.006(4) -0.014(4) C37 0.127(6) 0.041(4) 0.099(5) 0.009(3) -0.032(5) -0.010(4) C68 0.109(6) 0.073(5) 0.082(4) -0.016(4) 0.006(4) -0.017(4) C6 0.094(5) 0.039(4) 0.159(8) 0.002(4) -0.041(5) -0.004(4) C59 0.122(7) 0.129(10) 0.091(5) -0.029(6) 0.003(5) -0.063(7) C60 0.124(7) 0.066(5) 0.132(7) -0.030(5) 0.033(6) -0.033(5) C42 0.089(5) 0.057(4) 0.091(4) 0.013(4) -0.021(4) -0.017(3) C30 0.084(5) 0.108(7) 0.090(5) 0.024(5) 0.016(4) 0.015(5) C65 0.103(6) 0.078(6) 0.105(5) -0.042(5) 0.014(4) -0.016(5) C61 0.136(7) 0.062(5) 0.111(6) -0.019(4) 0.044(5) -0.021(5) C48 0.120(7) 0.048(5) 0.177(10) -0.012(5) -0.060(7) 0.012(5) C10 0.116(6) 0.051(4) 0.101(5) 0.012(4) -0.039(5) 0.000(4) C41 0.111(6) 0.066(5) 0.118(6) 0.009(5) -0.031(5) -0.003(5) C22 0.109(6) 0.122(8) 0.081(4) 0.026(5) 0.022(4) 0.032(6) C12 0.108(6) 0.054(4) 0.126(6) 0.022(4) -0.049(5) -0.017(4) C40 0.111(6) 0.050(4) 0.142(8) 0.005(5) -0.043(6) 0.003(4) C11 0.111(6) 0.069(5) 0.129(7) 0.033(5) -0.052(6) -0.023(5) C23 0.126(7) 0.139(10) 0.082(5) 0.037(6) 0.017(5) 0.053(7) C66 0.108(6) 0.083(6) 0.113(6) -0.040(5) 0.025(5) -0.027(5) C58 0.113(6) 0.089(6) 0.085(4) -0.005(4) 0.011(4) -0.011(5) C25 0.086(5) 0.093(7) 0.143(8) 0.053(6) 0.006(5) -0.006(5) C77 0.113(6) 0.090(6) 0.124(6) 0.001(5) 0.041(4) 0.017(5) O3 0.194(9) 0.113(6) 0.165(8) 0.008(6) 0.050(6) -0.005(6) C76 0.116(5) 0.091(6) 0.118(6) -0.001(4) 0.037(4) 0.006(4) C24 0.102(6) 0.068(6) 0.151(9) 0.029(6) -0.010(6) 0.012(5) C83 0.109(5) 0.108(8) 0.150(8) -0.024(6) 0.031(5) 0.016(5) O4 0.278(14) 0.115(7) 0.199(10) 0.021(7) 0.113(9) 0.058(8) C80 0.169(10) 0.114(10) 0.168(10) 0.015(8) 0.059(8) 0.023(8) C81 0.128(7) 0.157(11) 0.089(5) 0.012(6) 0.004(5) 0.030(7) C92 0.178(11) 0.124(7) 0.095(6) 0.010(5) 0.017(6) -0.018(7) C89 0.132(8) 0.101(7) 0.137(8) -0.009(5) 0.041(6) 0.000(6) C88 0.135(8) 0.177(13) 0.158(10) -0.064(9) 0.025(7) -0.001(8) C78 0.145(7) 0.074(6) 0.115(6) 0.003(4) 0.046(5) 0.000(5) C82 0.132(8) 0.188(13) 0.133(8) 0.049(8) 0.039(6) 0.045(8) C94 0.130(8) 0.099(7) 0.173(9) -0.007(6) 0.023(6) 0.001(6) C86 0.145(8) 0.175(13) 0.158(10) -0.052(10) 0.010(8) 0.016(9) C79 0.140(7) 0.094(7) 0.124(7) 0.005(5) 0.043(6) 0.008(6) C90 0.167(9) 0.095(7) 0.124(7) 0.002(5) 0.034(6) 0.005(6) C91 0.162(9) 0.090(6) 0.133(7) -0.006(5) 0.043(6) 0.003(6) C93 0.172(10) 0.123(8) 0.132(7) 0.020(7) 0.020(7) -0.008(7) C84 0.122(7) 0.195(14) 0.188(12) -0.072(11) 0.002(7) 0.039(8) C85 0.160(10) 0.213(15) 0.205(14) -0.085(12) -0.021(10) 0.050(11) I3 0.1160(8) 0.0574(5) 0.1167(8) 0.0012(5) -0.0036(7) -0.0163(4) I4 0.0777(6) 0.1518(16) 0.0987(8) -0.0528(9) 0.0150(5) -0.0285(7) I8 0.0873(13) 0.0489(6) 0.0918(7) 0.0031(4) 0.0015(6) -0.0033(5) I7 0.0904(12) 0.0787(9) 0.0772(7) 0.0022(6) 0.0047(7) -0.0300(8) I10 0.0836(11) 0.0483(9) 0.1522(19) 0.0035(10) -0.0206(10) 0.0074(5) I9 0.0764(9) 0.1016(14) 0.0843(10) 0.0196(10) 0.0053(6) -0.0084(8) Cl1 0.171(4) 0.352(11) 0.269(7) 0.111(7) 0.009(4) -0.015(6) Cl2 0.198(5) 0.372(12) 0.258(7) -0.086(7) 0.073(5) -0.063(6) Cl5 0.394(12) 0.304(10) 0.526(16) 0.251(11) 0.248(12) 0.105(10) Cl6 0.415(13) 0.330(11) 0.566(17) 0.199(12) 0.211(13) 0.088(11) C75 0.393(13) 0.313(11) 0.540(17) 0.231(12) 0.242(13) 0.093(11) C73 0.22(2) 0.34(3) 0.45(4) 0.01(3) 0.19(2) -0.08(2) C87 0.130(7) 0.191(14) 0.136(9) -0.054(9) 0.008(7) -0.006(8) Cl4 0.146(5) 0.154(7) 0.172(6) 0.013(5) 0.042(4) 0.037(5) Cl3 0.145(6) 0.359(17) 0.156(6) 0.073(8) 0.052(5) 0.088(8) C74 0.100(14) 0.30(4) 0.111(15) -0.02(2) -0.016(12) 0.03(2) I12 0.0970(15) 0.0437(11) 0.0803(12) -0.0032(9) 0.0167(14) -0.0015(7) I11 0.0980(14) 0.0693(17) 0.0766(13) 0.0087(12) 0.0184(16) 0.0218(11) O5 0.188(7) 0.328(11) 0.157(6) 0.006(7) 0.054(5) 0.009(7) O6 0.184(7) 0.311(11) 0.162(7) 0.039(7) 0.014(6) -0.007(7) C96 0.182(7) 0.320(11) 0.153(7) 0.022(7) 0.020(6) 0.011(8) C101 0.186(9) 0.318(13) 0.156(8) 0.014(9) -0.001(7) 0.025(9) C100 0.192(9) 0.313(14) 0.153(8) 0.019(10) 0.007(7) 0.031(10) C99 0.188(9) 0.315(14) 0.146(8) 0.027(10) 0.021(7) 0.028(10) C98 0.189(9) 0.317(13) 0.152(8) 0.027(9) 0.032(7) 0.021(10) C97 0.189(9) 0.322(12) 0.162(8) 0.030(9) 0.023(7) 0.011(9) C108 0.130(6) 0.323(13) 0.118(5) 0.012(8) 0.030(5) -0.005(8) C113 0.127(6) 0.323(13) 0.117(6) 0.010(8) 0.029(5) -0.004(8) C112 0.117(6) 0.320(13) 0.110(6) 0.005(9) 0.035(6) -0.003(9) C111 0.121(7) 0.321(13) 0.115(6) 0.007(9) 0.035(6) -0.003(9) C110 0.113(7) 0.320(13) 0.109(6) 0.011(9) 0.035(6) -0.004(9) C109 0.129(6) 0.323(13) 0.116(6) 0.013(8) 0.028(5) -0.007(8) C117 0.210(9) 0.321(12) 0.163(8) 0.032(8) 0.004(7) 0.000(9) C114 0.210(8) 0.329(12) 0.156(7) -0.003(8) 0.041(7) 0.014(9) C119 0.234(9) 0.338(12) 0.178(7) 0.000(9) -0.003(7) 0.001(9) C116 0.222(8) 0.332(12) 0.166(7) 0.013(8) 0.006(7) 0.003(9) O8 0.235(10) 0.341(14) 0.195(9) -0.004(10) -0.013(9) -0.007(11) C115 0.230(8) 0.336(11) 0.167(7) 0.001(8) 0.019(7) 0.003(9) O7 0.268(11) 0.352(14) 0.166(7) 0.004(9) -0.003(8) 0.015(11) I1 0.0997(14) 0.0529(10) 0.0800(10) -0.0001(7) 0.0040(9) -0.0062(8) I6 0.1034(16) 0.0415(17) 0.1024(14) 0.0081(12) 0.0392(10) 0.0129(9) I5 0.118(2) 0.0604(9) 0.0664(9) 0.0023(8) 0.0089(9) -0.0122(10) I2 0.1038(18) 0.0521(7) 0.1162(18) 0.0137(10) 0.0152(13) 0.0182(9) I3A 0.347(11) 0.070(3) 0.257(9) 0.029(4) -0.181(8) -0.070(4) Zn2A 0.143(8) 0.061(5) 0.186(12) -0.039(7) -0.079(7) 0.020(5) I4A 0.158(4) 0.129(4) 0.134(4) -0.057(3) -0.039(3) 0.059(4) I9A 0.114(2) 0.244(4) 0.174(3) 0.129(3) -0.0079(16) 0.000(2) Zn5A 0.104(3) 0.076(3) 0.169(5) 0.056(3) -0.058(3) -0.016(2) I10A 0.192(3) 0.0540(9) 0.223(5) 0.0176(18) -0.084(3) 0.0138(14) I2A 0.1030(15) 0.055(2) 0.149(4) 0.034(2) 0.058(2) 0.0217(13) I1A 0.172(5) 0.0511(14) 0.0853(16) -0.0044(11) 0.0306(18) -0.0283(17) I5A 0.152(4) 0.0761(12) 0.0869(11) -0.0200(10) 0.0206(15) -0.0178(16) Zn3A 0.118(2) 0.026(3) 0.078(3) -0.0124(18) 0.0195(17) -0.0153(19) I6A 0.152(3) 0.0386(17) 0.133(3) 0.0123(15) 0.0689(19) 0.0136(11) I7A 0.110(2) 0.0759(13) 0.0866(12) 0.0160(9) -0.0075(12) -0.0355(14) Zn4A 0.106(4) 0.0536(18) 0.079(2) 0.0121(15) -0.012(2) -0.018(2) I8A 0.127(3) 0.0745(10) 0.1004(10) 0.0121(7) -0.0037(14) 0.0075(11) C95 0.164(6) 0.319(10) 0.147(6) 0.022(6) 0.031(5) 0.002(7) C118 0.246(9) 0.342(12) 0.170(7) 0.000(8) 0.003(8) 0.005(9) C102 0.131(6) 0.321(12) 0.117(5) 0.013(7) 0.035(5) -0.002(8) C107 0.128(7) 0.321(13) 0.114(6) 0.011(9) 0.028(6) -0.001(8) C106 0.123(6) 0.322(13) 0.112(6) 0.006(8) 0.030(5) -0.001(9) C105 0.125(6) 0.321(13) 0.113(5) 0.009(8) 0.030(5) -0.004(9) C104 0.118(6) 0.324(13) 0.112(6) 0.012(8) 0.033(5) -0.007(9) C103 0.127(6) 0.322(13) 0.115(6) 0.012(8) 0.034(6) -0.004(9) I12A 0.125(3) 0.0533(16) 0.0916(17) 0.0097(13) -0.019(2) -0.0060(12) I11A 0.0969(17) 0.0635(17) 0.097(2) -0.0068(15) -0.014(2) 0.0158(12) 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 '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' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 22 0 -7 0.0376 12 -8 -2 0.0662 -1 -10 2 0.0699 -22 0 7 0.0359 -11 8 2 0.0535 21 -3 -8 0.0418 11 0 15 0.0404 -1 1 20 0.0367 -18 3 14 0.0402 -16 1 -11 0.0205 1 -1 -20 0.0201 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 N20 Zn6 N3 97.7(2) . 1_656 ? N20 Zn6 I12 106.8(2) . . ? N20 Zn6 I11 106.6(3) . . ? N20 Zn6 I12A 108.2(2) . . ? N20 Zn6 I11A 109.9(3) . . ? N3 Zn6 I12 109.6(2) 1_656 . ? N3 Zn6 I11 103.6(2) 1_656 . ? N3 Zn6 I12A 106.4(3) 1_656 . ? N3 Zn6 I11A 105.2(3) 1_656 . ? I12 Zn6 I11 128.42(17) . . ? I11A Zn6 I12A 125.7(3) . . ? N15 Zn3 I6 109.0(4) 4_575 . ? N15 Zn3 I5 104.6(4) 4_575 . ? N9 Zn3 N15 96.2(5) . 4_575 ? N9 Zn3 I6 108.0(5) . . ? N9 Zn3 I5 105.2(4) . . ? I6 Zn3 I5 129.0(4) . . ? N1 Zn1 I1 104.30(19) . . ? N1 Zn1 I2 110.3(2) . . ? N1 Zn1 I2A 108.5(3) . . ? N1 Zn1 I1A 107.2(2) . . ? N21 Zn1 N1 100.9(3) 4_465 . ? N21 Zn1 I1 112.4(2) 4_465 . ? N21 Zn1 I2 110.5(3) 4_465 . ? N21 Zn1 I2A 103.8(3) 4_465 . ? N21 Zn1 I1A 108.6(3) 4_465 . ? I1 Zn1 I2 116.98(19) . . ? I2A Zn1 I1A 125.3(3) . . ? N7 Zn2 I3 107.2(2) . . ? N7 Zn2 I4 109.9(2) . . ? N2 Zn2 N7 100.8(3) . . ? N2 Zn2 I3 107.0(2) . . ? N2 Zn2 I4 106.0(2) . . ? I4 Zn2 I3 123.62(16) . . ? N19 Zn5 I10 110.5(3) . . ? N19 Zn5 I9 110.6(3) . . ? N14 Zn5 N19 99.4(4) . . ? N14 Zn5 I10 109.4(3) . . ? N14 Zn5 I9 109.9(3) . . ? I10 Zn5 I9 115.7(3) . . ? N8 Zn4 I8 99.8(3) . . ? N8 Zn4 I7 113.4(3) . . ? N13 Zn4 N8 95.4(3) . . ? N13 Zn4 I8 107.6(3) . . ? N13 Zn4 I7 110.9(3) . . ? I7 Zn4 I8 125.32(19) . . ? C17 N4 C16 114.7(5) . . ? C16 N6 C18 115.6(6) . . ? C18 N5 C17 116.1(6) . . ? C36 N12 C34 116.0(6) . . ? C5 N1 Zn1 118.1(5) . . ? C5 N1 C1 117.7(6) . . ? C1 N1 Zn1 124.2(5) . . ? C35 N11 C36 115.0(6) . . ? C70 N24 C72 115.9(7) . . ? C35 N10 C34 113.8(6) . . ? C64 N20 Zn6 123.8(5) . . ? C60 N20 Zn6 118.6(5) . . ? C60 N20 C64 117.2(7) . . ? C72 N23 C71 114.3(7) . . ? C15 N3 Zn6 122.4(5) . 1_454 ? C11 N3 Zn6 117.8(5) . 1_454 ? C11 N3 C15 119.1(6) . . ? C53 N16 C52 115.9(7) . . ? C71 N22 C70 116.4(7) . . ? C47 N15 Zn3 118.5(6) . 4_576 ? C47 N15 C51 117.3(7) . . ? C47 N15 Zn3A 121.2(6) . 4_576 ? C51 N15 Zn3 124.1(6) . 4_576 ? C51 N15 Zn3A 121.6(6) . 4_576 ? C19 N7 Zn2 125.5(6) . . ? C19 N7 C23 117.1(7) . . ? C19 N7 Zn2A 116.3(8) . . ? C23 N7 Zn2 117.4(6) . . ? C23 N7 Zn2A 126.4(7) . . ? C33 N9 Zn3 122.5(6) . . ? C33 N9 C29 116.2(7) . . ? C33 N9 Zn3A 125.1(7) . . ? C29 N9 Zn3 120.2(6) . . ? C29 N9 Zn3A 118.6(6) . . ? C6 N2 Zn2 119.7(5) . . ? C6 N2 Zn2A 126.0(7) . . ? C10 N2 Zn2 122.6(5) . . ? C10 N2 C6 117.7(6) . . ? C10 N2 Zn2A 115.8(7) . . ? C53 N17 C54 114.0(6) . . ? C55 N19 Zn5 120.3(7) . . ? C55 N19 C59 119.5(7) . . ? C55 N19 Zn5A 125.3(7) . . ? C59 N19 Zn5 119.1(5) . . ? C59 N19 Zn5A 114.8(6) . . ? C54 N18 C52 113.7(6) . . ? C46 N14 Zn5 124.8(6) . . ? C46 N14 C42 118.4(6) . . ? C46 N14 Zn5A 120.8(6) . . ? C42 N14 Zn5 116.4(5) . . ? C42 N14 Zn5A 120.8(6) . . ? C69 N21 Zn1 123.0(6) . 4_666 ? C65 N21 Zn1 122.2(5) . 4_666 ? C65 N21 C69 114.8(8) . . ? C7 C8 C17 119.5(6) . . ? C9 C8 C17 121.4(6) . . ? C9 C8 C7 118.9(7) . . ? N6 C18 C13 115.9(6) . . ? N5 C18 N6 124.6(6) . . ? N5 C18 C13 119.4(6) . . ? N4 C17 N5 124.9(6) . . ? N4 C17 C8 118.0(6) . . ? N5 C17 C8 117.1(6) . . ? C76 O2 C92 114.5(9) . . ? N4 C16 C3 120.4(6) . . ? N6 C16 N4 123.9(6) . . ? N6 C16 C3 115.7(6) . . ? N23 C71 C62 117.0(7) . . ? N22 C71 N23 124.9(7) . . ? N22 C71 C62 118.1(7) . . ? N12 C34 N10 125.1(7) . . ? N12 C34 C21 117.6(6) . . ? N10 C34 C21 117.3(6) . . ? C28 N8 Zn4 118.5(7) . . ? C28 N8 C24 116.9(7) . . ? C28 N8 Zn4A 134.2(7) . . ? C24 N8 Zn4 124.1(7) . . ? C24 N8 Zn4A 108.8(7) . . ? C14 C13 C18 121.6(6) . . ? C12 C13 C18 120.8(7) . . ? C12 C13 C14 117.5(7) . . ? N16 C53 N17 125.8(7) . . ? N16 C53 C44 117.6(6) . . ? N17 C53 C44 116.5(6) . . ? C43 C44 C53 122.7(7) . . ? C43 C44 C45 119.3(6) . . ? C45 C44 C53 118.0(6) . . ? C37 N13 Zn4 127.1(6) . . ? C37 N13 Zn4A 115.9(7) . . ? C41 N13 Zn4 112.4(6) . . ? C41 N13 C37 119.7(7) . . ? C41 N13 Zn4A 124.2(6) . . ? N11 C35 N10 125.9(7) . . ? N11 C35 C26 116.8(7) . . ? N10 C35 C26 117.3(7) . . ? N1 C5 C4 123.0(7) . . ? C4 C3 C16 119.5(6) . . ? C4 C3 C2 118.7(6) . . ? C2 C3 C16 121.8(6) . . ? C13 C14 C15 119.4(6) . . ? C20 C21 C34 121.6(7) . . ? C22 C21 C34 119.9(7) . . ? C22 C21 C20 118.2(8) . . ? N12 C36 N11 124.0(7) . . ? N12 C36 C31 117.8(6) . . ? N11 C36 C31 118.2(7) . . ? C3 C4 C5 119.0(7) . . ? N20 C64 C63 122.5(7) . . ? C62 C63 C64 121.4(7) . . ? C27 C26 C35 120.4(7) . . ? C27 C26 C25 118.2(8) . . ? C25 C26 C35 121.4(8) . . ? N24 C72 C67 117.3(7) . . ? N23 C72 N24 125.2(8) . . ? N23 C72 C67 117.5(7) . . ? N24 C70 N22 123.0(7) . . ? N24 C70 C57 120.1(7) . . ? N22 C70 C57 116.9(7) . . ? N16 C52 N18 124.8(7) . . ? N16 C52 C39 118.7(7) . . ? N18 C52 C39 116.5(7) . . ? C63 C62 C71 123.2(7) . . ? C63 C62 C61 115.8(7) . . ? C61 C62 C71 121.0(8) . . ? C57 C56 C55 120.3(7) . . ? N19 C55 C56 120.9(8) . . ? C38 C39 C52 121.3(7) . . ? C40 C39 C52 119.4(8) . . ? C40 C39 C38 119.3(7) . . ? N3 C15 C14 121.2(6) . . ? C21 C20 C19 119.0(8) . . ? C56 C57 C70 123.0(7) . . ? C56 C57 C58 116.3(8) . . ? C58 C57 C70 120.5(8) . . ? C42 C43 C44 118.1(8) . . ? C26 C27 C28 119.8(8) . . ? C1 C2 C3 118.2(7) . . ? N1 C1 C2 123.2(7) . . ? C32 C31 C36 121.2(7) . . ? C32 C31 C30 119.1(7) . . ? C30 C31 C36 119.7(7) . . ? N8 C28 C27 122.1(8) . . ? C46 C45 C44 116.6(7) . . ? N7 C19 C20 122.4(8) . . ? C89 O1 C76 115.0(9) . . ? C39 C38 C37 118.9(7) . . ? C68 C67 C72 120.6(7) . . ? C66 C67 C72 123.1(8) . . ? C66 C67 C68 116.3(8) . . ? C31 C32 C33 118.1(7) . . ? N9 C33 C32 124.6(8) . . ? N15 C47 C48 123.6(8) . . ? C50 C49 C54 119.8(7) . . ? C48 C49 C54 120.8(7) . . ? C48 C49 C50 119.4(8) . . ? N17 C54 C49 121.1(7) . . ? N18 C54 N17 125.2(7) . . ? N18 C54 C49 113.6(7) . . ? N15 C51 C50 122.4(7) . . ? C6 C7 C8 119.2(7) . . ? N14 C46 C45 124.3(8) . . ? C8 C9 C10 117.8(7) . . ? C49 C50 C51 118.2(7) . . ? N9 C29 C30 123.5(8) . . ? C68 C69 N21 125.2(9) . . ? N13 C37 C38 120.4(8) . . ? C69 C68 C67 119.5(8) . . ? N2 C6 C7 122.9(7) . . ? C58 C59 N19 121.2(8) . . ? N20 C60 C61 124.3(9) . . ? N14 C42 C43 123.1(7) . . ? C31 C30 C29 118.4(8) . . ? N21 C65 C66 124.4(7) . . ? C60 C61 C62 118.7(9) . . ? C49 C48 C47 119.1(9) . . ? N2 C10 C9 123.1(7) . . ? N13 C41 C40 121.4(9) . . ? C23 C22 C21 120.2(9) . . ? C13 C12 C11 120.6(8) . . ? C39 C40 C41 120.0(9) . . ? N3 C11 C12 121.9(7) . . ? C22 C23 N7 122.8(8) . . ? C67 C66 C65 119.7(9) . . ? C59 C58 C57 121.4(9) . . ? C26 C25 C24 119.0(10) . . ? C78 C77 C76 115.4(9) . . ? C78 C77 C82 119.4(11) . . ? C82 C77 C76 124.6(10) . . ? O2 C76 O1 112.0(9) . . ? O2 C76 C77 107.6(8) . . ? O2 C76 C83 109.5(9) . . ? O1 C76 C77 111.8(9) . . ? O1 C76 C83 104.7(9) . . ? C83 C76 C77 111.2(10) . . ? N8 C24 C25 123.8(10) . . ? C88 C83 C76 120.2(11) . . ? C88 C83 C84 115.3(12) . . ? C84 C83 C76 124.4(11) . . ? C79 C80 C81 118.4(14) . . ? C82 C81 C80 124.2(14) . . ? O2 C92 C91 109.0(9) . . ? O1 C89 C90 109.7(11) . . ? C87 C88 C83 126.0(15) . . ? C77 C78 C79 116.4(12) . . ? C81 C82 C77 119.3(13) . . ? O4 C94 C90 118.1(13) . . ? O4 C94 C93 119.4(13) . . ? C90 C94 C93 91.4(11) . . ? C87 C86 C85 116.9(17) . . ? C80 C79 C78 121.2(13) . . ? C89 C90 C91 121.3(11) . . ? C94 C90 C89 124.4(14) . . ? C94 C90 C91 88.6(11) . . ? C92 C91 C90 111.7(12) . . ? C93 C91 C92 107.0(12) . . ? C93 C91 C90 89.1(11) . . ? O3 C93 C94 104.3(12) . . ? O3 C93 C91 108.4(12) . . ? C91 C93 C94 87.1(10) . . ? C85 C84 C83 121.2(15) . . ? C84 C85 C86 119.0(16) . . ? Cl6 C75 Cl5 103(3) . . ? Cl2 C73 Cl1 123(2) . . ? C88 C87 C86 117.8(15) . . ? Cl3 C74 Cl4 104.7(19) . . ? C95 O5 C114 111(2) . . ? C95 O6 C117 125(2) . . ? C101 C96 C97 120.0 . . ? C101 C96 C95 120.9(16) . . ? C97 C96 C95 118.8(17) . . ? C100 C101 C96 120.0 . . ? C101 C100 C99 120.0 . . ? C98 C99 C100 120.0 . . ? C99 C98 C97 120.0 . . ? C98 C97 C96 120.0 . . ? C113 C108 C109 120.0 . . ? C108 C113 C112 120.0 . . ? C111 C112 C113 120.0 . . ? C110 C111 C112 120.0 . . ? C109 C110 C111 120.0 . . ? C110 C109 C108 120.0 . . ? O6 C117 C116 107(2) . . ? C115 C114 O5 100(2) . . ? C116 C119 C118 87(3) . . ? O8 C119 C116 130(2) . . ? O8 C119 C118 102(2) . . ? C117 C116 C119 105(3) . . ? C115 C116 C117 130(3) . . ? C115 C116 C119 98(3) . . ? C114 C115 C118 92(2) . . ? C116 C115 C114 117(3) . . ? C116 C115 C118 92(3) . . ? N7 Zn2A N2 98.8(7) . . ? N7 Zn2A I3A 103.3(8) . . ? N7 Zn2A I4A 112.5(7) . . ? N2 Zn2A I3A 102.9(7) . . ? N2 Zn2A I4A 112.3(8) . . ? I3A Zn2A I4A 123.8(7) . . ? N19 Zn5A N14 101.2(4) . . ? N19 Zn5A I9A 106.0(4) . . ? N19 Zn5A I10A 111.0(4) . . ? N14 Zn5A I9A 107.9(4) . . ? N14 Zn5A I10A 104.9(4) . . ? I9A Zn5A I10A 123.6(3) . . ? N15 Zn3A N9 107.9(6) 4_575 . ? N15 Zn3A I5A 104.9(5) 4_575 . ? N15 Zn3A I6A 110.2(5) 4_575 . ? N9 Zn3A I5A 108.8(5) . . ? N9 Zn3A I6A 105.8(5) . . ? I6A Zn3A I5A 118.9(4) . . ? N8 Zn4A N13 94.9(4) . . ? N8 Zn4A I7A 100.3(4) . . ? N8 Zn4A I8A 114.9(4) . . ? N13 Zn4A I7A 95.1(4) . . ? N13 Zn4A I8A 117.9(4) . . ? I7A Zn4A I8A 127.5(2) . . ? O5 C95 C102 99(2) . . ? O6 C95 O5 106.5(17) . . ? O6 C95 C96 113(2) . . ? O6 C95 C102 106.3(19) . . ? C96 C95 O5 108.4(16) . . ? C96 C95 C102 122.4(19) . . ? C119 C118 C115 80(2) . . ? O7 C118 C119 113(2) . . ? O7 C118 C115 98(2) . . ? C107 C102 C95 120.0(19) . . ? C107 C102 C103 120.0 . . ? C103 C102 C95 119.0(19) . . ? C106 C107 C102 120.0 . . ? C105 C106 C107 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C104 C103 120.0 . . ? C104 C103 C102 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn6 N20 2.076(6) . ? Zn6 N3 2.080(6) 1_656 ? Zn6 I12 2.496(4) . ? Zn6 I11 2.563(5) . ? Zn6 I12A 2.585(7) . ? Zn6 I11A 2.470(7) . ? Zn3 N15 2.210(11) 4_575 ? Zn3 N9 2.069(12) . ? Zn3 I6 2.526(11) . ? Zn3 I5 2.535(10) . ? Zn1 N1 2.068(6) . ? Zn1 N21 2.028(7) 4_465 ? Zn1 I1 2.580(4) . ? Zn1 I2 2.601(6) . ? Zn1 I2A 2.490(7) . ? Zn1 I1A 2.494(6) . ? Zn2 N7 2.074(8) . ? Zn2 N2 2.054(6) . ? Zn2 I3 2.547(4) . ? Zn2 I4 2.512(3) . ? Zn5 N19 2.120(10) . ? Zn5 N14 2.032(9) . ? Zn5 I10 2.527(7) . ? Zn5 I9 2.566(5) . ? Zn4 N8 2.092(8) . ? Zn4 N13 2.074(8) . ? Zn4 I8 2.533(4) . ? Zn4 I7 2.528(4) . ? N4 C17 1.323(8) . ? N4 C16 1.363(8) . ? N6 C18 1.332(9) . ? N6 C16 1.330(9) . ? N5 C18 1.315(8) . ? N5 C17 1.328(8) . ? N12 C34 1.329(9) . ? N12 C36 1.312(10) . ? N1 C5 1.322(9) . ? N1 C1 1.341(9) . ? N11 C35 1.324(10) . ? N11 C36 1.345(9) . ? N24 C72 1.345(10) . ? N24 C70 1.322(11) . ? N10 C34 1.338(8) . ? N10 C35 1.325(11) . ? N20 C64 1.334(10) . ? N20 C60 1.309(13) . ? N23 C71 1.352(11) . ? N23 C72 1.328(9) . ? N3 C15 1.320(9) . ? N3 C11 1.318(11) . ? N16 C53 1.298(9) . ? N16 C52 1.320(9) . ? N22 C71 1.307(10) . ? N22 C70 1.360(9) . ? N15 C47 1.319(11) . ? N15 C51 1.347(11) . ? N15 Zn3A 1.935(12) 4_576 ? N7 C19 1.328(11) . ? N7 C23 1.342(12) . ? N7 Zn2A 2.046(17) . ? N9 C33 1.327(10) . ? N9 C29 1.343(12) . ? N9 Zn3A 2.006(13) . ? N2 C6 1.336(10) . ? N2 C10 1.325(10) . ? N2 Zn2A 2.144(14) . ? N17 C53 1.320(10) . ? N17 C54 1.340(10) . ? N19 C55 1.315(11) . ? N19 C59 1.339(13) . ? N19 Zn5A 2.010(11) . ? N18 C52 1.339(10) . ? N18 C54 1.331(10) . ? N14 C46 1.292(11) . ? N14 C42 1.337(11) . ? N14 Zn5A 2.091(9) . ? N21 C69 1.356(10) . ? N21 C65 1.343(12) . ? C8 C17 1.481(9) . ? C8 C7 1.391(10) . ? C8 C9 1.359(9) . ? C18 C13 1.483(9) . ? O2 C76 1.390(13) . ? O2 C92 1.459(14) . ? C16 C3 1.477(9) . ? C71 C62 1.472(10) . ? C34 C21 1.495(11) . ? N8 C28 1.325(13) . ? N8 C24 1.332(15) . ? N8 Zn4A 2.090(9) . ? C13 C14 1.372(10) . ? C13 C12 1.354(10) . ? C53 C44 1.503(10) . ? C44 C43 1.382(10) . ? C44 C45 1.400(11) . ? N13 C37 1.331(12) . ? N13 C41 1.328(13) . ? N13 Zn4A 2.090(9) . ? C35 C26 1.486(10) . ? C5 C4 1.381(10) . ? C3 C4 1.364(10) . ? C3 C2 1.392(10) . ? C14 C15 1.401(9) . ? C21 C20 1.367(12) . ? C21 C22 1.353(11) . ? C36 C31 1.476(11) . ? C64 C63 1.364(10) . ? C63 C62 1.356(12) . ? C26 C27 1.355(12) . ? C26 C25 1.363(13) . ? C72 C67 1.466(12) . ? C70 C57 1.469(11) . ? C52 C39 1.496(10) . ? C62 C61 1.419(13) . ? C56 C55 1.370(12) . ? C56 C57 1.370(12) . ? C39 C38 1.364(12) . ? C39 C40 1.351(12) . ? C20 C19 1.369(12) . ? C57 C58 1.381(12) . ? C43 C42 1.371(10) . ? C27 C28 1.401(10) . ? C2 C1 1.370(10) . ? C31 C32 1.374(12) . ? C31 C30 1.380(11) . ? C45 C46 1.393(11) . ? O1 C76 1.424(13) . ? O1 C89 1.412(14) . ? C38 C37 1.417(10) . ? C67 C68 1.424(13) . ? C67 C66 1.375(11) . ? C32 C33 1.388(12) . ? C47 C48 1.382(12) . ? C49 C54 1.497(11) . ? C49 C50 1.385(10) . ? C49 C48 1.343(12) . ? C51 C50 1.387(11) . ? C7 C6 1.350(11) . ? C9 C10 1.398(11) . ? C29 C30 1.393(13) . ? C69 C68 1.341(14) . ? C59 C58 1.323(14) . ? C60 C61 1.363(13) . ? C65 C66 1.385(14) . ? C41 C40 1.381(13) . ? C22 C23 1.336(14) . ? C12 C11 1.370(11) . ? C25 C24 1.374(14) . ? C77 C76 1.547(15) . ? C77 C78 1.396(15) . ? C77 C82 1.421(16) . ? O3 C93 1.475(18) . ? C76 C83 1.536(16) . ? C83 C88 1.395(18) . ? C83 C84 1.404(17) . ? O4 C94 1.406(17) . ? C80 C81 1.36(2) . ? C80 C79 1.35(2) . ? C81 C82 1.309(18) . ? C92 C91 1.530(17) . ? C89 C90 1.503(18) . ? C88 C87 1.330(19) . ? C78 C79 1.447(17) . ? C94 C90 1.434(18) . ? C94 C93 1.55(2) . ? C86 C85 1.45(2) . ? C86 C87 1.39(2) . ? C90 C91 1.562(19) . ? C91 C93 1.487(19) . ? C84 C85 1.36(2) . ? Cl1 C73 1.63(3) . ? Cl2 C73 1.55(2) . ? Cl5 C75 1.95(5) . ? Cl6 C75 1.50(4) . ? Cl4 C74 1.84(4) . ? Cl3 C74 1.63(3) . ? O5 C114 1.53(3) . ? O5 C95 1.48(2) . ? O6 C117 1.48(3) . ? O6 C95 1.43(3) . ? C96 C101 1.3900 . ? C96 C97 1.3900 . ? C96 C95 1.47(2) . ? C101 C100 1.3900 . ? C100 C99 1.3900 . ? C99 C98 1.3900 . ? C98 C97 1.3900 . ? C108 C113 1.3900 . ? C108 C109 1.3900 . ? C113 C112 1.3900 . ? C112 C111 1.3900 . ? C111 C110 1.3900 . ? C110 C109 1.3900 . ? C117 C116 1.54(4) . ? C114 C115 1.50(3) . ? C119 C116 1.65(4) . ? C119 O8 1.45(3) . ? C119 C118 1.69(4) . ? C116 C115 1.36(4) . ? C115 C118 1.82(4) . ? O7 C118 1.41(3) . ? I3A Zn2A 2.501(18) . ? Zn2A I4A 2.501(19) . ? I9A Zn5A 2.462(9) . ? Zn5A I10A 2.557(9) . ? I5A Zn3A 2.558(11) . ? Zn3A I6A 2.552(13) . ? I7A Zn4A 2.529(5) . ? Zn4A I8A 2.531(6) . ? C95 C102 1.65(4) . ? C102 C107 1.3900 . ? C102 C103 1.3900 . ? C107 C106 1.3900 . ? C106 C105 1.3900 . ? C105 C104 1.3900 . ? C104 C103 1.3900 . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 22.4947 0.2107 -6.5605 0.0791 -0.2758 0.9580 12.0191 -8.1572 -2.4259 -0.1878 0.6533 0.7334 -1.1913 -9.5756 1.5958 -0.2703 0.9406 0.2055 -22.4823 -0.3490 6.5749 -0.0829 0.2890 -0.9537 -11.2790 8.3453 2.1864 0.1955 -0.6799 -0.7068 21.1846 -2.6062 -8.3684 -0.1243 -0.0359 0.9916 10.5107 -0.3346 15.4672 0.8981 0.2580 0.3561 -1.3615 1.1006 19.6385 0.9425 0.2708 -0.1960 -18.1297 2.5533 13.7728 0.4299 0.1237 -0.8944 -15.6912 1.0809 -11.1909 -0.7586 -0.2179 -0.6140 0.9770 -1.0587 -19.5973 -0.9456 -0.2717 0.1788 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 -0.317 0.250 617.0 188.0 ? 2 0.000 0.317 0.750 617.0 184.7 ? 3 0.500 0.217 0.250 878.0 234.1 ? 4 0.500 0.783 0.750 878.0 231.8 ?