#------------------------------------------------------------------------------ #$Date: 2024-10-15 01:08:17 +0300 (Tue, 15 Oct 2024) $ #$Revision: 295480 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572870.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_1572870 loop_ _publ_author_name 'Gupta, Rajeev' 'Gupta, Ruchika' 'Aashish, Aashish' 'Upma, Upma' 'Majumdar, Shubhangi' 'Chowdhury, Pramit Kumar' _publ_section_title ; Visible Light Mediated Photocatalysis by Lanthanide Metal-Organic Frameworks: Enhanced Specificity and Mechanistic Insights ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04105D _journal_year 2024 _chemical_formula_moiety 'C54 H61 Co N6 O25 S2 Tb' _chemical_formula_sum 'C54 H61 Co N6 O25 S2 Tb' _chemical_formula_weight 1476.07 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2022-11-16 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2023-08-14 deposited with the CCDC. 2024-10-14 downloaded from the CCDC. ; _cell_angle_alpha 68.205(2) _cell_angle_beta 70.537(2) _cell_angle_gamma 81.543(2) _cell_formula_units_Z 2 _cell_length_a 13.6097(8) _cell_length_b 13.9046(8) _cell_length_c 18.5959(11) _cell_measurement_reflns_used 12830 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 28.34 _cell_measurement_theta_min 2.32 _cell_volume 3079.7(3) _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _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 0.0719 _diffrn_reflns_av_unetI/netI 0.0639 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 64627 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.373 _diffrn_reflns_theta_min 2.208 _exptl_absorpt_coefficient_mu 1.563 _exptl_absorpt_correction_type none _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.592 _exptl_crystal_description needle _exptl_crystal_F_000 1502 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 4.548 _refine_diff_density_min -1.848 _refine_diff_density_rms 0.250 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 835 _refine_ls_number_reflns 15370 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.102 _refine_ls_R_factor_all 0.0822 _refine_ls_R_factor_gt 0.0650 _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^)+(0.0856P)^2^+21.9305P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1682 _refine_ls_wR_factor_ref 0.1871 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12830 _reflns_number_total 15412 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04105d2.cif _cod_data_source_block 20jane_0m_a _cod_database_code 1572870 _shelx_shelxl_version_number 2018/3 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2. Restrained distances Tb1-H15A \\sim Tb1-H15B with sigma of 0.02 3. Others Fixed Sof: Tb1(0.75) Tb2(0.25) 4.a Free rotating group: O15(H15A,H15B), O8W(H8WA,H8WB), O7W(H7WA,H7WB), O4W(H4WA,H4WB), O6W(H6WA, H6WB), O1W(H1WA,H1WB), O5W(H5W) 4.b Rotating group: O14(H14A,H14B), O13(H13A,H13B) 4.c Aromatic/amide H refined with riding coordinates: C30(H30), C26(H26), C12(H12), C35(H35), C34(H34), C28(H28), C29(H29), C16(H16), C49(H49), C39(H39), C31(H31), C9(H9A), C25(H25), C47(H47), C40(H40), C48(H48), C43(H43), C2(H2), C20(H20), C8(H8), C37(H37), C44(H44), C38(H38), C19(H19), C5(H5), C1(H1), C46(H46), C17(H17), C21(H21), C22(H22) 4.d Idealised Me refined as rotating group: C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C54(H54A,H54B, H54C) 4.e Idealised tetrahedral OH refined as rotating group: O9(H9), O17(H17A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL shelxt_a.res in P-1 20jane_0m_a.res created by SHELXL-2018/3 at 18:08:08 on 16-Nov-2022 CELL 0.71073 13.6097 13.9046 18.5959 68.205 70.537 81.543 ZERR 1 0.0008 0.0008 0.0011 0.002 0.002 0.002 LATT 1 SFAC C H Co N O S Tb UNIT 108 134 2 12 50 4 2 SADI Tb1 H15a Tb1 H15b L.S. 20 PLAN 8 TEMP 0 CONF BOND LIST 6 MORE -1 BOND $H ABIN fmap 2 acta MERG 2 REM REM REM WGHT 0.085600 21.930500 FVAR 0.25591 PART 1 TB1 7 -0.094406 0.843867 0.806156 10.75000 0.00881 0.00933 = 0.00771 -0.00179 -0.00399 0.00145 PART 0 CO1 3 0.398291 0.773262 0.259532 11.00000 0.00899 0.01698 = 0.01097 -0.00751 -0.00204 -0.00054 S1 6 -0.000137 1.035478 0.611431 11.00000 0.01845 0.02874 = 0.02047 -0.00774 -0.00689 -0.00032 S2 6 0.107755 0.367521 0.657899 11.00000 0.02940 0.04646 = 0.04266 -0.01542 -0.01560 0.00309 O16 5 -0.003374 0.925397 0.669997 11.00000 0.01942 0.02848 = 0.02311 -0.01369 -0.00219 -0.00252 O3 5 0.574803 0.738792 0.403850 11.00000 0.02092 0.02303 = 0.02109 -0.01010 -0.01139 0.00353 O2 5 0.612042 0.843386 0.038248 11.00000 0.02065 0.02649 = 0.01709 -0.01245 0.00461 -0.00648 O9 5 0.612482 0.038483 0.434690 11.00000 0.02062 0.02180 = 0.02350 -0.00905 -0.00083 -0.00309 AFIX 147 H9 2 0.646492 -0.015500 0.435388 11.00000 -1.50000 AFIX 0 O6 5 -0.161781 0.759572 0.751145 11.00000 0.01947 0.03334 = 0.02102 -0.01687 -0.00129 -0.00605 O1 5 0.255170 0.498519 0.366664 11.00000 0.01687 0.02159 = 0.01970 -0.00907 -0.00109 -0.00453 O12 5 0.013487 0.958915 -0.177875 11.00000 0.02069 0.02957 = 0.01519 -0.00691 -0.00777 -0.00334 O10 5 0.752352 0.106814 0.332793 11.00000 0.01937 0.02327 = 0.03673 -0.01181 -0.00221 0.00027 AFIX 6 O15 5 -0.267287 0.803370 0.901412 11.00000 0.01396 0.04052 = 0.02355 -0.02323 0.00143 -0.00384 H15A 2 -0.300625 0.829756 0.937469 11.00000 -1.50000 H15B 2 -0.309912 0.762384 0.903983 11.00000 -1.50000 AFIX 0 O3W 5 0.682700 -0.148777 0.442858 11.00000 0.02483 0.02306 = 0.02921 -0.01036 -0.01009 -0.00357 O14 5 -0.089779 0.654678 0.888068 11.00000 0.02234 0.02653 = 0.02953 -0.01155 -0.00322 0.00084 AFIX 7 H14A 2 -0.053403 0.642218 0.922141 11.00000 -1.50000 H14B 2 -0.054614 0.620028 0.855809 11.00000 -1.50000 AFIX 0 O4 5 0.186679 1.007730 0.230240 11.00000 0.01693 0.02528 = 0.02502 -0.01339 -0.01051 0.00601 N3 4 0.505642 0.850335 0.162130 11.00000 0.00808 0.02053 = 0.01509 -0.00965 -0.00253 -0.00101 O5 5 -0.289684 0.725387 0.715958 11.00000 0.01460 0.03419 = 0.03068 -0.02018 -0.00105 -0.00278 O11 5 -0.064556 0.829619 -0.070555 11.00000 0.01749 0.03086 = 0.01542 -0.00851 -0.00384 -0.00681 AFIX 6 O8W 5 -0.202494 0.787264 0.081252 11.00000 0.02608 0.03826 = 0.01917 -0.00738 0.00005 -0.00477 H8WA 2 -0.155890 0.803234 0.035233 11.00000 -1.50000 H8WB 2 -0.187545 0.724804 0.106233 11.00000 -1.50000 AFIX 0 N4 4 0.382756 0.868395 0.312106 11.00000 0.01111 0.01902 = 0.01086 -0.00461 -0.00194 -0.00329 N2 4 0.299056 0.666315 0.340653 11.00000 0.01171 0.02158 = 0.01001 -0.00584 0.00033 -0.00554 AFIX 6 O7W 5 -0.383463 0.675700 0.881751 11.00000 0.02643 0.04892 = 0.03368 -0.02627 0.00563 -0.01606 H7WA 2 -0.358542 0.619222 0.908354 11.00000 -1.50000 H7WB 2 -0.353064 0.689352 0.831182 11.00000 -1.50000 AFIX 0 N6 4 0.288111 0.863078 0.218359 11.00000 0.00956 0.01936 = 0.01500 -0.00745 -0.00358 0.00034 N5 4 0.500589 0.712824 0.317977 11.00000 0.01168 0.01685 = 0.01728 -0.01015 -0.00316 -0.00017 AFIX 6 O4W 5 0.658149 -0.292735 0.592533 11.00000 0.04032 0.02690 = 0.03040 -0.00814 -0.02118 -0.00022 H4WA 2 0.678836 -0.266067 0.619240 11.00000 -1.50000 H4WB 2 0.690334 -0.350277 0.593843 11.00000 -1.50000 AFIX 0 N1 4 0.423035 0.682050 0.202634 11.00000 0.01285 0.02415 = 0.01345 -0.01032 -0.00464 0.00060 O13 5 0.079252 0.770731 0.773482 11.00000 0.01479 0.02422 = 0.03040 -0.00435 -0.00206 -0.00081 AFIX 7 H13A 2 0.094071 0.731230 0.817562 11.00000 -1.50000 H13B 2 0.122402 0.821591 0.752213 11.00000 -1.50000 AFIX 0 C30 1 -0.015591 0.716882 0.617399 11.00000 0.01917 0.02264 = 0.01651 -0.01143 -0.00440 -0.00124 AFIX 43 H30 2 0.006849 0.736572 0.651883 11.00000 -1.20000 AFIX 0 O7 5 0.810501 1.365201 0.131641 11.00000 0.03641 0.03033 = 0.04826 -0.01487 -0.01366 0.00133 C27 1 0.064879 0.698488 0.548519 11.00000 0.01449 0.02216 = 0.01625 -0.01152 -0.00016 -0.00080 AFIX 6 O6W 5 -0.225219 0.527772 0.881295 11.00000 0.05697 0.04284 = 0.04195 -0.01111 -0.02106 -0.00483 H6WA 2 -0.183386 0.499852 0.848706 11.00000 -1.50000 H6WB 2 -0.220159 0.489564 0.927765 11.00000 -1.50000 AFIX 0 C10 1 0.314553 0.946110 0.299640 11.00000 0.01153 0.02289 = 0.01430 -0.00675 -0.00291 -0.00135 C24 1 0.221406 0.673775 0.412130 11.00000 0.01150 0.01992 = 0.01127 -0.00522 -0.00269 0.00064 AFIX 6 O1W 5 0.836899 1.602424 0.056425 11.00000 0.05050 0.02985 = 0.03832 -0.01039 -0.00941 -0.00899 H1WA 2 0.781307 1.568797 0.084085 11.00000 -1.50000 H1WB 2 0.880095 1.572466 0.082529 11.00000 -1.50000 AFIX 0 C6 1 0.541183 0.809823 0.103786 11.00000 0.01226 0.01773 = 0.01941 -0.00908 -0.00254 -0.00240 O8 5 0.717409 1.471546 0.057558 11.00000 0.04518 0.03941 = 0.05573 -0.00486 -0.02780 -0.01006 C41 1 0.001079 0.903738 -0.105157 11.00000 0.01432 0.02332 = 0.01863 -0.01343 -0.00682 0.00348 C3 1 0.492101 0.707930 0.128496 11.00000 0.01071 0.02014 = 0.01716 -0.00803 -0.00476 -0.00226 C14 1 0.514064 0.763969 0.361900 11.00000 0.01528 0.01895 = 0.01207 -0.00734 -0.00172 -0.00169 AFIX 6 O5W 5 -0.146936 0.475937 0.748962 11.00000 0.04911 0.03728 = 0.04321 -0.00865 -0.01961 -0.00482 H5W 2 -0.155624 0.505331 0.702445 11.00000 -1.50000 AFIX 0 C26 1 0.168551 0.716107 0.534149 11.00000 0.01715 0.03210 = 0.01691 -0.01367 -0.00110 -0.00470 AFIX 43 H26 2 0.186450 0.737072 0.570085 11.00000 -1.20000 AFIX 0 C12 1 0.441915 0.933461 0.390335 11.00000 0.01942 0.02848 = 0.02452 -0.01825 -0.00761 -0.00110 AFIX 43 H12 2 0.485601 0.928297 0.420930 11.00000 -1.20000 AFIX 0 C11 1 0.446252 0.859608 0.356397 11.00000 0.01035 0.02338 = 0.01744 -0.00756 -0.00767 0.00037 C13 1 0.257508 0.941998 0.244759 11.00000 0.01245 0.02525 = 0.01659 -0.01206 -0.00316 0.00030 C35 1 0.203081 0.929712 0.036040 11.00000 0.01860 0.02341 = 0.01473 -0.00479 -0.00535 -0.00429 AFIX 43 H35 2 0.211965 0.982537 -0.014055 11.00000 -1.20000 AFIX 0 C51 1 0.112474 1.033167 0.527893 11.00000 0.02830 0.03934 = 0.01490 -0.00672 0.00207 -0.00178 AFIX 137 H51A 2 0.173148 1.015336 0.546093 11.00000 -1.50000 H51B 2 0.120525 1.100285 0.486107 11.00000 -1.50000 H51C 2 0.104191 0.982640 0.506642 11.00000 -1.50000 AFIX 0 C34 1 0.255030 0.932653 0.086840 11.00000 0.01226 0.02724 = 0.01547 -0.01079 -0.00153 -0.00291 AFIX 43 H34 2 0.299741 0.986431 0.070684 11.00000 -1.20000 AFIX 0 C28 1 0.041151 0.664899 0.493621 11.00000 0.00988 0.03225 = 0.02185 -0.01549 -0.00209 -0.00018 AFIX 43 H28 2 -0.027271 0.649521 0.503129 11.00000 -1.20000 AFIX 0 C33 1 0.240816 0.854671 0.163115 11.00000 0.01298 0.02257 = 0.01782 -0.01076 -0.00642 0.00174 C29 1 0.116648 0.654482 0.426725 11.00000 0.01490 0.03070 = 0.01337 -0.01249 -0.00344 -0.00200 AFIX 43 H29 2 0.098644 0.634410 0.390392 11.00000 -1.20000 AFIX 0 C42 1 0.545923 0.612536 0.325030 11.00000 0.01071 0.02120 = 0.01575 -0.01064 -0.00401 -0.00007 C16 1 0.517492 1.038875 0.114071 11.00000 0.02379 0.02257 = 0.03108 -0.00836 -0.00500 -0.00535 AFIX 43 H16 2 0.465228 1.047066 0.090205 11.00000 -1.20000 AFIX 0 C15 1 0.552127 0.941034 0.153320 11.00000 0.01549 0.02373 = 0.01688 -0.01195 0.00461 -0.00765 C53 1 0.058518 0.440690 0.705015 11.00000 0.02581 0.04326 = 0.02560 -0.01572 -0.00836 0.02211 AFIX 137 H53A 2 -0.015927 0.441373 0.717760 11.00000 -1.50000 H53B 2 0.083459 0.509335 0.672545 11.00000 -1.50000 H53C 2 0.077001 0.417460 0.754426 11.00000 -1.50000 AFIX 0 C49 1 0.619277 0.217902 0.384242 11.00000 0.01447 0.02494 = 0.02560 -0.01275 -0.00622 0.00203 AFIX 43 H49 2 0.554685 0.218418 0.422548 11.00000 -1.20000 AFIX 0 C39 1 0.075613 0.844835 0.007653 11.00000 0.01514 0.02549 = 0.02257 -0.01153 -0.00346 -0.00233 AFIX 43 H39 2 0.041342 0.783615 0.023967 11.00000 -1.20000 AFIX 0 C31 1 -0.117219 0.708312 0.635601 11.00000 0.02016 0.02801 = 0.01730 -0.01379 -0.00008 -0.00498 AFIX 43 H31 2 -0.141382 0.686428 0.603086 11.00000 -1.20000 AFIX 0 C9 1 0.306723 1.022555 0.331575 11.00000 0.01910 0.02285 = 0.02403 -0.01443 -0.00761 0.00413 AFIX 43 H9A 2 0.259390 1.077826 0.322419 11.00000 -1.20000 AFIX 0 C25 1 0.246463 0.703123 0.467137 11.00000 0.01146 0.03171 = 0.01954 -0.01266 -0.00351 -0.00436 AFIX 43 H25 2 0.315573 0.714228 0.459359 11.00000 -1.20000 AFIX 0 C32 1 -0.194312 0.731771 0.705024 11.00000 0.02125 0.02145 = 0.01694 -0.00942 -0.00356 -0.00312 C47 1 0.628879 0.595607 0.261148 11.00000 0.01544 0.01804 = 0.01489 -0.00193 -0.00186 -0.00291 AFIX 43 H47 2 0.658105 0.651446 0.215072 11.00000 -1.20000 AFIX 0 C40 1 0.063713 0.919824 -0.059328 11.00000 0.01524 0.02572 = 0.02049 -0.01226 -0.00544 -0.00129 AFIX 43 H40 2 0.095270 0.983004 -0.077360 11.00000 -1.20000 AFIX 0 C45 1 0.624005 0.410673 0.334875 11.00000 0.01557 0.01880 = 0.02039 -0.01025 -0.00349 0.00057 C50 1 0.668635 0.117489 0.380142 11.00000 0.01716 0.02201 = 0.02323 -0.00929 -0.00780 -0.00363 C48 1 0.663515 0.307077 0.335477 11.00000 0.01409 0.02730 = 0.02127 -0.01103 -0.00737 0.00323 AFIX 43 H48 2 0.727194 0.303435 0.297089 11.00000 -1.20000 AFIX 0 C43 1 0.504010 0.527746 0.393452 11.00000 0.01536 0.02417 = 0.01537 -0.01141 -0.00470 0.00249 AFIX 43 H43 2 0.449527 0.538313 0.436186 11.00000 -1.20000 AFIX 0 C2 1 0.516764 0.639461 0.086396 11.00000 0.01646 0.03029 = 0.02164 -0.01522 0.00152 -0.00505 AFIX 43 H2 2 0.563501 0.657149 0.034185 11.00000 -1.20000 AFIX 0 C36 1 0.136685 0.848425 0.058213 11.00000 0.01515 0.02577 = 0.01811 -0.01075 -0.00473 -0.00067 C4 1 0.377810 0.589707 0.240863 11.00000 0.01051 0.01911 = 0.01468 -0.00888 -0.00452 -0.00024 O2W 5 0.956111 1.518976 0.154896 11.00000 0.07174 0.06745 = 0.08966 -0.05056 -0.05163 0.03194 C20 1 0.631928 0.930495 0.187419 11.00000 0.02154 0.03244 = 0.01369 -0.00786 -0.00054 -0.00916 AFIX 43 H20 2 0.656070 0.864639 0.212994 11.00000 -1.20000 AFIX 0 C8 1 0.371116 1.015514 0.377903 11.00000 0.02626 0.02450 = 0.02598 -0.01834 -0.01023 0.00200 AFIX 43 H8 2 0.366552 1.066066 0.400553 11.00000 -1.20000 AFIX 0 C37 1 0.128489 0.767958 0.132010 11.00000 0.01911 0.02380 = 0.02801 -0.00930 -0.01169 -0.00457 AFIX 43 H37 2 0.088589 0.711080 0.146321 11.00000 -1.20000 AFIX 0 C44 1 0.541753 0.427812 0.399278 11.00000 0.01676 0.02022 = 0.01183 -0.00337 -0.00474 -0.00095 AFIX 43 H44 2 0.512815 0.372172 0.445634 11.00000 -1.20000 AFIX 0 C38 1 0.179618 0.771848 0.184751 11.00000 0.02013 0.02306 = 0.02061 -0.00348 -0.01016 -0.00223 AFIX 43 H38 2 0.172307 0.718524 0.234429 11.00000 -1.20000 AFIX 0 C19 1 0.675292 1.015848 0.183773 11.00000 0.02058 0.04602 = 0.02234 -0.01729 0.00119 -0.01832 AFIX 43 H19 2 0.728099 1.007472 0.207144 11.00000 -1.20000 AFIX 0 C5 1 0.400423 0.517346 0.202324 11.00000 0.02084 0.02049 = 0.02344 -0.01171 -0.00356 -0.00528 AFIX 43 H5 2 0.369785 0.452878 0.228255 11.00000 -1.20000 AFIX 0 C1 1 0.469567 0.542864 0.124399 11.00000 0.02335 0.02704 = 0.02119 -0.01536 -0.00148 -0.00468 AFIX 43 H1 2 0.484708 0.495704 0.097219 11.00000 -1.20000 AFIX 0 C46 1 0.667046 0.496381 0.266628 11.00000 0.01556 0.02492 = 0.02058 -0.01010 -0.00040 0.00039 AFIX 43 H46 2 0.722385 0.486235 0.224207 11.00000 -1.20000 AFIX 0 C7 1 0.304156 0.579431 0.323317 11.00000 0.01139 0.02133 = 0.01389 -0.00605 -0.00341 -0.00244 C18 1 0.640933 1.113866 0.145644 11.00000 0.02386 0.03670 = 0.03355 -0.02576 0.00611 -0.00936 C52 1 0.050099 1.109987 0.650423 11.00000 0.03700 0.02669 = 0.02744 -0.00840 -0.00823 -0.00568 AFIX 137 H52A 2 -0.001805 1.117651 0.697886 11.00000 -1.50000 H52B 2 0.068201 1.177112 0.609878 11.00000 -1.50000 H52C 2 0.111016 1.075416 0.664551 11.00000 -1.50000 AFIX 0 C23 1 0.742159 1.379490 0.099515 11.00000 0.03530 0.03127 = 0.04184 -0.02053 -0.00900 -0.00413 C17 1 0.561654 1.124463 0.110780 11.00000 0.02849 0.02203 = 0.04210 -0.01099 -0.00249 -0.00250 AFIX 43 H17 2 0.538119 1.190442 0.084832 11.00000 -1.20000 AFIX 0 C54 1 0.162046 0.263357 0.725088 11.00000 0.03910 0.03942 = 0.03504 -0.00727 -0.01222 0.00076 AFIX 137 H54A 2 0.198502 0.290471 0.749322 11.00000 -1.50000 H54B 2 0.209729 0.223283 0.695308 11.00000 -1.50000 H54C 2 0.107219 0.220077 0.766910 11.00000 -1.50000 AFIX 0 C21 1 0.694293 1.202702 0.140200 11.00000 0.02640 0.04264 = 0.04006 -0.02424 -0.00679 -0.00376 AFIX 43 H21 2 0.743753 1.187473 0.167633 11.00000 -1.20000 AFIX 0 O17 5 0.225141 0.428672 0.588673 11.00000 0.05460 0.08071 = 0.11625 -0.01283 -0.02767 -0.00335 AFIX 147 H17A 2 0.270453 0.384441 0.581243 11.00000 -1.50000 AFIX 0 C22 1 0.679354 1.298120 0.101681 11.00000 0.03490 0.04741 = 0.04720 -0.01881 -0.02010 -0.00493 AFIX 43 H22 2 0.629100 1.317263 0.074761 11.00000 -1.20000 AFIX 0 PART 2 TB2 7 -0.091377 0.825261 0.817805 10.25000 0.01861 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.1871, GooF = S = 1.102, Restrained GooF = 1.102 for all data REM R1 = 0.0650 for 12830 Fo > 4sig(Fo) and 0.0822 for all 15370 data REM 835 parameters refined using 1 restraints END WGHT 0.0856 21.9414 REM Highest difference peak 4.548, deepest hole -1.848, 1-sigma level 0.250 Q1 1 -0.0841 0.7733 0.8390 11.00000 0.05 4.55 Q2 1 -0.1019 0.9016 0.7926 11.00000 0.05 2.51 Q3 1 0.1800 0.4207 0.6603 11.00000 0.05 2.31 Q4 1 0.3943 0.8347 0.2420 11.00000 0.05 1.93 Q5 1 0.0214 0.4095 0.6888 11.00000 0.05 1.64 Q6 1 0.7431 1.5003 -0.0082 11.00000 0.05 1.49 Q7 1 0.2612 0.5278 0.5385 11.00000 0.05 1.43 Q8 1 0.9991 1.5145 0.1913 11.00000 0.05 1.36 ; _shelx_res_checksum 27284 _shelx_hkl_file ; -2 0 0 352.76 18.00 -2 0 0 364.46 13.50 -2 0 0 322.27 14.10 2 0 0 331.37 12.70 2 0 0 289.57 13.30 2 0 0 349.07 13.30 2 0 0 312.37 16.70 2 0 0 376.66 13.90 -3 0 0 192.58 15.60 -3 0 0 196.78 10.80 -3 0 0 198.98 10.80 -3 0 0 207.68 11.10 -3 0 0 180.48 11.60 3 0 0 173.18 11.10 3 0 0 174.08 10.10 3 0 0 191.38 14.90 3 0 0 220.08 11.90 -4 0 0 356.06 19.80 -4 0 0 367.16 17.60 -4 0 0 395.96 26.40 -4 0 0 383.46 18.50 -4 0 0 400.16 18.70 4 0 0 405.46 19.80 4 0 0 377.86 17.80 4 0 0 413.06 19.60 4 0 0 393.46 24.70 -5 0 0 496.65 32.90 -5 0 0 439.96 24.10 -5 0 0 484.05 22.20 -5 0 0 460.35 22.60 -5 0 0 471.85 22.60 5 0 0 460.45 23.40 5 0 0 473.45 22.10 5 0 0 463.55 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21.70 9.60 -6 -4 3 42.20 8.00 5 4 -3 682.73 31.10 5 4 -3 639.94 28.90 5 4 -3 616.14 26.30 -5 -4 3 679.33 42.70 -5 -4 3 683.23 50.49 -5 -4 3 655.13 28.50 4 4 -3 48.20 6.80 4 4 -3 57.99 7.00 4 4 -3 53.79 7.10 -4 -4 3 66.29 17.60 -4 -4 3 59.19 8.20 -4 -4 3 65.29 15.20 3 4 -3 876.81 33.60 3 4 -3 929.61 34.40 3 4 -3 914.61 32.90 -3 -4 3 996.80 36.70 -3 -4 3 846.92 51.39 -3 -4 3 926.01 47.40 -3 -4 3 855.11 30.90 2 4 -3 49.70 6.60 2 4 -3 41.40 4.90 2 4 -3 38.10 5.30 -2 -4 3 20.60 7.00 -2 -4 3 30.00 6.80 -2 -4 3 16.50 7.40 -2 -4 3 31.50 4.60 1 4 -3 4.90 3.70 1 4 -3 0.80 2.40 -1 -4 3 4.20 3.10 -1 -4 3 8.40 3.40 -1 -4 3 0.50 2.60 0 4 -3 119.59 12.80 0 4 -3 149.39 12.30 0 4 -3 145.39 10.30 0 4 -3 135.09 17.90 0 4 -3 145.69 8.00 0 4 -3 150.48 16.10 0 -4 3 159.18 15.50 0 -4 3 138.19 17.10 0 -4 3 156.88 13.90 0 -4 3 144.09 10.10 -1 4 -3 372.16 23.40 -1 4 -3 359.96 27.80 -1 4 -3 348.47 13.60 -1 4 -3 403.86 25.20 -1 4 -3 364.36 17.10 -1 4 -3 367.26 18.30 1 -4 3 288.07 21.40 1 -4 3 374.16 27.30 1 -4 3 383.36 19.70 1 -4 3 364.46 16.80 -2 4 -3 332.67 22.80 -2 4 -3 294.77 15.60 -2 4 -3 304.07 15.10 -2 4 -3 286.37 25.90 -2 4 -3 344.97 21.90 2 -4 3 311.57 22.70 2 -4 3 265.77 22.20 2 -4 3 278.37 17.00 2 -4 3 305.47 14.70 -3 4 -3 456.25 20.30 -3 4 -3 395.06 24.40 -3 4 -3 484.55 25.30 -3 4 -3 498.15 19.80 3 -4 3 425.46 22.50 3 -4 3 461.05 18.60 3 -4 3 448.86 29.30 -4 4 -3 283.17 21.00 -4 4 -3 270.47 13.90 -4 4 -3 234.58 17.00 -4 4 -3 269.87 15.40 4 -4 3 260.17 22.70 4 -4 3 276.27 22.00 4 -4 3 256.17 12.90 4 -4 3 291.47 18.80 -5 4 -3 619.74 26.70 -5 4 -3 635.44 35.40 -5 4 -3 625.74 23.80 5 -4 3 643.44 38.40 5 -4 3 565.44 21.60 5 -4 3 500.45 28.30 5 -4 3 625.34 34.60 -6 4 -3 4.50 2.30 -6 4 -3 4.90 5.40 6 -4 3 5.40 2.60 6 -4 3 0.90 2.00 -7 4 -3 986.30 53.49 -7 4 -3 917.21 34.40 7 -4 3 960.10 30.70 7 -4 3 1000.40 45.70 7 -4 3 915.61 51.49 -8 4 -3 24.20 10.10 -8 4 -3 56.79 7.60 8 -4 3 48.90 13.30 8 -4 3 37.00 4.80 8 -4 3 30.20 8.40 -9 4 -3 4.10 3.30 -9 4 -3 1.70 2.60 -9 4 -3 13.30 8.50 9 -4 3 9.90 2.70 9 -4 3 -2.90 3.90 9 -4 3 7.40 5.40 -10 4 -3 116.39 22.20 -10 4 -3 128.49 30.60 -10 4 -3 102.99 11.40 10 -4 3 101.99 21.80 10 -4 3 121.59 20.70 10 -4 3 77.79 7.50 -11 4 -3 392.06 42.20 -11 4 -3 396.46 24.60 -11 4 -3 366.06 34.30 11 -4 3 385.46 34.20 11 -4 3 369.36 32.60 11 -4 3 340.77 15.50 -12 4 -3 289.67 33.70 -12 4 -3 254.17 28.00 12 -4 3 269.67 29.00 12 -4 3 292.27 30.90 -13 4 -3 45.70 14.90 -13 4 -3 49.60 22.40 13 -4 3 44.20 14.50 13 -4 3 54.69 12.30 -14 4 -3 27.80 12.50 -14 4 -3 16.60 14.60 14 -4 3 27.50 8.40 14 -4 3 13.70 11.50 -15 4 -3 63.59 24.80 -15 4 -3 44.60 17.60 15 -4 3 74.39 21.70 15 -4 3 60.49 16.50 -16 4 -3 57.79 30.10 16 -4 3 37.70 16.20 15 3 -3 134.29 15.80 15 3 -3 197.08 25.40 -15 -3 3 209.88 54.59 -15 -3 3 130.59 19.80 -15 -3 3 153.28 25.80 14 3 -3 229.48 18.70 14 3 -3 252.07 30.80 -14 -3 3 164.58 22.00 -14 -3 3 185.68 46.00 -14 -3 3 186.58 25.50 13 3 -3 34.60 12.70 13 3 -3 71.29 12.80 -13 -3 3 63.19 16.10 -13 -3 3 53.19 13.50 -13 -3 3 31.40 22.90 12 3 -3 15.70 9.80 -12 -3 3 33.30 17.90 -12 -3 3 42.10 11.50 -12 -3 3 29.70 12.50 11 3 -3 654.63 32.40 11 3 -3 727.73 46.70 -11 -3 3 655.03 65.19 -11 -3 3 625.24 43.40 -11 -3 3 703.53 35.30 10 3 -3 124.89 17.90 10 3 -3 120.49 12.20 -10 -3 3 148.09 14.30 -10 -3 3 116.99 22.70 -10 -3 3 158.18 35.50 9 3 -3 16.80 6.50 9 3 -3 22.40 8.30 9 3 -3 21.50 5.70 -9 -3 3 24.60 7.30 -9 -3 3 25.50 10.70 -9 -3 3 10.60 5.40 -9 -3 3 26.30 15.30 8 3 -3 226.08 16.50 8 3 -3 218.48 15.70 8 3 -3 217.88 20.90 -8 -3 3 209.48 15.70 -8 -3 3 195.88 15.70 -8 -3 3 204.98 23.30 -8 -3 3 225.38 32.80 7 3 -3 431.16 23.20 7 3 -3 464.55 29.00 7 3 -3 458.85 23.60 -7 -3 3 448.06 34.10 -7 -3 3 466.85 24.30 -7 -3 3 398.36 41.80 6 3 -3 182.38 13.40 6 3 -3 186.78 16.30 6 3 -3 187.98 12.70 -6 -3 3 184.18 32.90 -6 -3 3 161.68 19.90 -6 -3 3 176.38 13.20 5 3 -3 1661.13 52.29 5 3 -3 1689.43 57.09 5 3 -3 1648.24 52.99 -5 -3 3 1642.64 80.89 -5 -3 3 1726.93 54.59 -5 -3 3 1678.43 69.49 4 3 -3 18.10 4.00 4 3 -3 18.80 5.20 4 3 -3 9.40 3.10 -4 -3 3 18.00 3.90 -4 -3 3 19.60 7.20 -4 -3 3 18.40 8.60 -4 -3 3 13.10 4.20 3 3 -3 172.28 25.90 3 3 -3 177.48 11.90 3 3 -3 178.48 11.90 3 3 -3 194.88 21.90 3 3 -3 146.19 11.20 -3 -3 3 181.28 12.80 -3 -3 3 156.78 16.80 -3 -3 3 162.38 10.40 -3 -3 3 165.38 20.20 2 3 -3 6.50 2.30 2 3 -3 0.40 1.40 2 3 -3 6.70 3.60 -2 -3 3 1.90 2.10 -2 -3 3 -4.10 2.10 -2 -3 3 2.10 1.40 -2 -3 3 4.50 3.10 1 3 -3 1950.01 74.89 1 3 -3 1913.61 68.49 1 3 -3 1961.70 59.39 1 3 -3 1929.81 50.59 -1 -3 3 1886.01 60.29 -1 -3 3 1846.22 53.79 -1 -3 3 1873.91 73.69 -1 -3 3 1912.61 50.09 0 3 -3 506.35 16.30 0 3 -3 489.55 21.50 0 3 -3 562.14 29.10 0 3 -3 503.75 24.80 0 3 -3 503.25 32.10 0 3 -3 552.14 20.90 0 -3 3 484.45 30.90 0 -3 3 517.05 16.40 0 -3 3 530.75 20.40 0 -3 3 489.15 25.20 -1 3 -3 118.79 8.40 -1 3 -3 133.19 15.00 -1 3 -3 112.39 11.90 -1 3 -3 115.19 5.80 -1 3 -3 126.89 8.50 -1 3 -3 95.79 10.90 1 -3 3 126.49 8.80 1 -3 3 112.79 11.90 1 -3 3 97.49 7.40 1 -3 3 140.39 14.80 -3 3 -3 442.06 26.80 -3 3 -3 469.45 24.60 -3 3 -3 495.45 30.00 -3 3 -3 465.15 18.40 -3 3 -3 441.36 18.20 3 -3 3 459.35 28.00 3 -3 3 430.06 17.40 3 -3 3 435.86 20.30 3 -3 3 433.56 26.70 -4 3 -3 217.28 12.60 -4 3 -3 208.28 16.90 -4 3 -3 229.68 12.10 4 -3 3 200.38 10.80 4 -3 3 222.08 14.40 4 -3 3 199.78 17.40 4 -3 3 219.88 19.40 -5 3 -3 1105.99 38.40 -5 3 -3 1140.79 36.40 -5 3 -3 1144.29 49.40 5 -3 3 1125.59 34.00 5 -3 3 1099.39 51.29 5 -3 3 1092.69 42.00 -6 3 -3 12.10 5.60 -6 3 -3 9.90 3.80 6 -3 3 16.80 5.30 6 -3 3 10.70 6.10 -7 3 -3 12.70 6.90 -7 3 -3 3.50 2.60 7 -3 3 4.40 3.70 7 -3 3 0.50 3.00 7 -3 3 6.70 2.50 -8 3 -3 45.40 8.70 -8 3 -3 57.39 16.20 8 -3 3 41.00 10.40 8 -3 3 45.30 5.20 8 -3 3 57.49 14.10 -9 3 -3 700.73 42.80 -9 3 -3 755.52 33.60 -9 3 -3 728.53 51.99 9 -3 3 658.03 39.40 9 -3 3 680.73 25.20 9 -3 3 763.22 45.00 -10 3 -3 246.58 19.60 -10 3 -3 221.78 24.30 -10 3 -3 241.18 30.70 10 -3 3 273.67 26.50 10 -3 3 210.68 12.50 10 -3 3 284.17 25.30 -11 3 -3 118.29 13.90 -11 3 -3 107.89 20.10 -11 3 -3 121.49 28.90 11 -3 3 133.89 10.20 11 -3 3 194.08 22.10 11 -3 3 143.49 20.30 -12 3 -3 -9.50 8.20 -12 3 -3 5.90 5.90 12 -3 3 -2.80 4.30 12 -3 3 3.70 3.70 12 -3 3 9.40 5.80 -13 3 -3 20.40 14.80 -13 3 -3 17.20 9.90 13 -3 3 16.50 4.30 13 -3 3 28.40 10.60 13 -3 3 37.00 13.10 -14 3 -3 59.59 17.30 -14 3 -3 83.39 27.20 14 -3 3 86.89 19.40 14 -3 3 82.49 18.90 -15 3 -3 311.67 34.80 -15 3 -3 363.46 50.19 15 -3 3 349.77 38.40 -16 3 -3 72.99 25.40 -16 3 -3 57.79 16.20 16 -3 3 66.19 17.90 -17 3 -3 -16.60 12.00 -17 3 -3 6.90 9.90 17 -3 3 -7.00 12.40 16 2 -3 28.00 14.70 16 2 -3 1.60 9.60 -16 -2 3 12.40 20.60 -16 -2 3 26.80 23.90 15 2 -3 14.10 6.20 15 2 -3 -6.30 8.00 -15 -2 3 35.20 10.60 -15 -2 3 18.90 17.60 14 2 -3 71.39 12.40 14 2 -3 107.89 24.30 -14 -2 3 53.89 15.10 -14 -2 3 91.89 29.40 -14 -2 3 55.69 15.10 13 2 -3 302.17 31.60 13 2 -3 352.66 22.30 -13 -2 3 313.47 26.40 -13 -2 3 396.36 53.09 -13 -2 3 449.26 29.60 12 2 -3 172.48 15.40 12 2 -3 183.38 24.70 -12 -2 3 142.69 40.40 -12 -2 3 180.18 18.50 -12 -2 3 219.28 22.50 11 2 -3 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6.20 3 5 -9 26.90 8.10 -3 -5 9 37.30 16.40 -3 -5 9 29.60 10.60 2 5 -9 99.29 10.90 2 5 -9 122.79 14.40 -2 -5 9 152.28 19.60 -2 -5 9 66.59 19.80 -2 -5 9 116.49 9.70 1 5 -9 269.47 15.40 1 5 -9 297.17 20.20 1 5 -9 254.27 20.70 -1 -5 9 215.58 32.20 -1 -5 9 279.17 27.60 -1 -5 9 257.57 13.20 0 5 -9 64.59 12.50 0 5 -9 62.29 9.40 0 -5 9 70.59 21.40 0 -5 9 49.99 14.30 -1 5 -9 215.48 18.50 1 -5 9 208.98 28.60 -2 5 -9 72.49 12.80 2 -5 9 68.89 20.00 2 -5 9 83.99 19.70 -3 5 -9 55.89 10.90 3 -5 9 65.79 19.20 3 -5 9 51.69 15.40 -4 5 -9 -3.50 2.90 4 -5 9 -3.60 3.20 4 -5 9 -0.80 3.80 -5 5 -9 426.06 27.00 5 -5 9 440.36 38.90 5 -5 9 445.86 38.80 -6 5 -9 446.16 34.50 -6 5 -9 487.45 29.20 6 -5 9 478.55 40.60 6 -5 9 419.76 37.90 -7 5 -9 210.98 11.70 -7 5 -9 236.58 20.70 -7 5 -9 241.28 26.00 7 -5 9 270.97 17.50 7 -5 9 236.48 26.90 7 -5 9 213.88 27.90 -8 5 -9 154.48 21.50 -8 5 -9 170.68 17.30 -8 5 -9 149.19 10.90 8 -5 9 152.78 16.30 8 -5 9 130.79 25.70 8 -5 9 168.38 22.30 -9 5 -9 15.30 6.30 -9 5 -9 7.00 7.80 9 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37.90 1 -3 9 404.96 31.80 -2 3 -9 38.50 8.50 2 -3 9 53.59 13.80 2 -3 9 55.39 16.20 -3 3 -9 366.56 23.30 3 -3 9 355.86 33.50 3 -3 9 387.96 32.00 -4 3 -9 639.34 32.40 4 -3 9 654.53 42.70 4 -3 9 650.13 45.00 -5 3 -9 87.69 11.20 5 -3 9 68.29 15.70 5 -3 9 61.69 14.00 -6 3 -9 54.99 12.40 -6 3 -9 103.19 13.00 6 -3 9 73.19 16.40 -7 3 -9 108.29 8.10 -7 3 -9 137.09 15.40 -7 3 -9 108.09 16.20 7 -3 9 131.79 17.90 7 -3 9 121.89 11.50 7 -3 9 121.99 23.30 -8 3 -9 175.68 17.60 -8 3 -9 155.28 10.60 -8 3 -9 125.59 18.20 8 -3 9 155.08 22.80 8 -3 9 173.48 21.00 8 -3 9 147.29 14.00 -9 3 -9 16.10 7.20 -9 3 -9 15.90 7.90 9 -3 9 20.30 6.40 9 -3 9 8.00 6.20 -10 3 -9 586.34 36.30 -10 3 -9 541.55 43.20 10 -3 9 591.64 46.80 10 -3 9 604.54 34.50 -11 3 -9 407.16 38.70 -11 3 -9 385.56 30.10 11 -3 9 388.46 39.30 11 -3 9 402.36 29.60 -12 3 -9 20.30 6.50 -12 3 -9 5.60 6.60 12 -3 9 16.40 7.10 12 -3 9 17.60 11.80 -13 3 -9 292.27 37.50 -13 3 -9 355.46 32.00 13 -3 9 294.47 27.90 13 -3 9 273.87 33.40 -14 3 -9 328.67 45.10 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9 698.83 42.10 -5 -2 9 737.93 63.89 4 2 -9 118.79 14.30 4 2 -9 112.29 12.80 -4 -2 9 136.99 17.90 -4 -2 9 125.89 30.60 3 2 -9 139.69 13.90 3 2 -9 130.29 13.40 -3 -2 9 186.68 19.70 -3 -2 9 125.29 28.50 2 2 -9 1.50 2.70 2 2 -9 7.90 4.10 -2 -2 9 11.60 7.40 -2 -2 9 0.90 4.70 -2 -2 9 7.10 2.50 1 2 -9 333.67 18.10 1 2 -9 360.86 22.20 -1 -2 9 328.27 15.00 -1 -2 9 292.57 33.30 -1 -2 9 387.86 29.30 0 2 -9 645.54 31.10 0 2 -9 640.04 24.00 0 -2 9 621.94 20.40 0 -2 9 617.34 38.50 0 -2 9 644.14 48.60 -1 2 -9 602.64 29.80 1 -2 9 623.64 45.90 1 -2 9 564.94 37.00 -2 2 -9 1827.72 61.79 2 -2 9 1708.83 81.39 2 -2 9 1842.42 74.79 -3 2 -9 12.80 4.30 3 -2 9 7.80 6.60 3 -2 9 20.70 7.50 -5 2 -9 165.28 15.90 5 -2 9 194.38 21.70 5 -2 9 171.78 20.80 -6 2 -9 398.96 15.10 -6 2 -9 442.06 29.60 -6 2 -9 408.06 26.00 6 -2 9 471.15 35.70 6 -2 9 420.26 18.60 6 -2 9 418.16 32.20 -7 2 -9 340.57 15.30 -7 2 -9 339.37 24.10 -7 2 -9 353.16 27.20 7 -2 9 278.17 28.50 7 -2 9 336.07 28.20 7 -2 9 323.97 18.20 -8 2 -9 530.85 32.20 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17 6 11 0.0000 0.0000 17 6 12 0.0000 0.0000 17 6 13 0.0000 0.0000 17 6 14 0.0000 0.0000 17 6 15 0.0000 0.0000 17 7 4 0.0000 0.0000 17 7 5 0.0000 0.0000 17 7 6 0.0000 0.0000 17 7 7 0.0000 0.0000 17 7 8 0.0000 0.0000 17 7 9 0.0000 0.0000 17 7 10 0.0000 0.0000 17 7 11 0.0000 0.0000 17 7 12 0.0000 0.0000 17 7 13 0.0000 0.0000 17 7 14 0.0000 0.0000 17 7 15 0.0000 0.0000 17 8 6 0.0000 0.0000 17 8 7 0.0000 0.0000 17 8 8 0.0000 0.0000 17 8 9 0.0000 0.0000 17 8 10 0.0000 0.0000 17 8 11 0.0000 0.0000 17 8 12 0.0000 0.0000 17 8 13 0.0000 0.0000 17 8 14 0.0000 0.0000 17 9 10 0.0000 0.0000 17 9 11 0.0000 0.0000 18 1 6 0.0000 0.0000 18 1 7 0.0000 0.0000 18 1 8 0.0000 0.0000 18 1 9 0.0000 0.0000 18 2 5 0.0000 0.0000 18 2 6 0.0000 0.0000 18 2 7 0.0000 0.0000 18 2 8 0.0000 0.0000 18 2 9 0.0000 0.0000 18 2 10 0.0000 0.0000 18 3 6 0.0000 0.0000 18 3 7 0.0000 0.0000 18 3 8 0.0000 0.0000 18 3 9 0.0000 0.0000 18 3 10 0.0000 0.0000 18 3 11 0.0000 0.0000 18 4 7 0.0000 0.0000 18 4 8 0.0000 0.0000 18 4 9 0.0000 0.0000 18 4 10 0.0000 0.0000 18 4 11 0.0000 0.0000 18 5 8 0.0000 0.0000 18 5 9 0.0000 0.0000 18 5 10 0.0000 0.0000 0 0 0 0.0 0.0 ; _shelx_fab_checksum 87177 _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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Tb1 Tb -0.09441(5) 0.84387(6) 0.80616(5) 0.00876(13) Uani 0.75 1 d D . P A 1 Co1 Co 0.39829(6) 0.77326(6) 0.25953(4) 0.01174(16) Uani 1 1 d . . . . . S1 S -0.00014(12) 1.03548(13) 0.61143(10) 0.0226(3) Uani 1 1 d . . . . . S2 S 0.10776(16) 0.36752(17) 0.65790(13) 0.0387(4) Uani 1 1 d . . . . . O16 O -0.0034(3) 0.9254(4) 0.6700(3) 0.0232(9) Uani 1 1 d . . . . . O3 O 0.5748(3) 0.7388(3) 0.4038(3) 0.0201(9) Uani 1 1 d . . . . . O2 O 0.6120(3) 0.8434(3) 0.0382(3) 0.0220(9) Uani 1 1 d . . . . . O9 O 0.6125(4) 0.0385(3) 0.4347(3) 0.0229(9) Uani 1 1 d . . . . . H9 H 0.646492 -0.015500 0.435388 0.034 Uiso 1 1 calc R U . . . O6 O -0.1618(3) 0.7596(4) 0.7511(3) 0.0230(9) Uani 1 1 d . . . . . O1 O 0.2552(3) 0.4985(3) 0.3667(3) 0.0195(8) Uani 1 1 d . . . . . O12 O 0.0135(3) 0.9589(3) -0.1779(3) 0.0211(9) Uani 1 1 d . . . . . O10 O 0.7524(4) 0.1068(4) 0.3328(3) 0.0278(10) Uani 1 1 d . . . . . O15 O -0.2673(3) 0.8034(4) 0.9014(3) 0.0239(9) Uani 1 1 d G . . . . H15A H -0.300625 0.829756 0.937469 0.036 Uiso 1 1 d DG U . A . H15B H -0.309912 0.762384 0.903983 0.036 Uiso 1 1 d DG U . A . O3W O 0.6827(4) -0.1488(3) 0.4429(3) 0.0245(9) Uani 1 1 d . . . . . O14 O -0.0898(4) 0.6547(4) 0.8881(3) 0.0270(10) Uani 1 1 d . . . . . H14A H -0.053403 0.642218 0.922141 0.040 Uiso 1 1 d R U . A . H14B H -0.054614 0.620028 0.855809 0.040 Uiso 1 1 d R U . . . O4 O 0.1867(3) 1.0077(3) 0.2302(3) 0.0206(9) Uani 1 1 d . . . . . N3 N 0.5056(4) 0.8503(4) 0.1621(3) 0.0137(9) Uani 1 1 d . . . . . O5 O -0.2897(3) 0.7254(4) 0.7160(3) 0.0251(10) Uani 1 1 d . . . . . O11 O -0.0646(3) 0.8296(3) -0.0706(3) 0.0207(9) Uani 1 1 d . . . . . O8W O -0.2025(4) 0.7873(4) 0.0813(3) 0.0300(11) Uani 1 1 d G . . . . H8WA H -0.155890 0.803234 0.035233 0.045 Uiso 1 1 d G U . . . H8WB H -0.187545 0.724804 0.106233 0.045 Uiso 1 1 d G U . . . N4 N 0.3828(4) 0.8684(4) 0.3121(3) 0.0139(9) Uani 1 1 d . . . . . N2 N 0.2991(4) 0.6663(4) 0.3407(3) 0.0147(9) Uani 1 1 d . . . . . O7W O -0.3835(4) 0.6757(4) 0.8818(3) 0.0350(12) Uani 1 1 d G . . . . H7WA H -0.358542 0.619222 0.908354 0.052 Uiso 1 1 d G U . . . H7WB H -0.353064 0.689352 0.831182 0.052 Uiso 1 1 d G U . . . N6 N 0.2881(4) 0.8631(4) 0.2184(3) 0.0143(9) Uani 1 1 d . . . . . N5 N 0.5006(4) 0.7128(4) 0.3180(3) 0.0143(9) Uani 1 1 d . . . . . O4W O 0.6581(4) -0.2927(4) 0.5925(3) 0.0304(11) Uani 1 1 d G . . . . H4WA H 0.678836 -0.266067 0.619240 0.046 Uiso 1 1 d G U . . . H4WB H 0.690334 -0.350277 0.593843 0.046 Uiso 1 1 d G U . . . N1 N 0.4230(4) 0.6820(4) 0.2026(3) 0.0156(9) Uani 1 1 d . . . . . O13 O 0.0793(3) 0.7707(4) 0.7735(3) 0.0259(10) Uani 1 1 d . . . . . H13A H 0.094071 0.731230 0.817562 0.039 Uiso 1 1 d R U . A . H13B H 0.122402 0.821591 0.752213 0.039 Uiso 1 1 d R U . . . C30 C -0.0156(5) 0.7169(5) 0.6174(4) 0.0182(11) Uani 1 1 d . . . . . H30 H 0.006849 0.736572 0.651883 0.022 Uiso 1 1 calc R U . . . O7 O 0.8105(4) 1.3652(4) 0.1316(4) 0.0380(12) Uani 1 1 d . . . . . C27 C 0.0649(5) 0.6985(5) 0.5485(4) 0.0173(11) Uani 1 1 d . . . . . O6W O -0.2252(5) 0.5278(5) 0.8813(4) 0.0463(15) Uani 1 1 d G . . . . H6WA H -0.183386 0.499852 0.848706 0.069 Uiso 1 1 d G U . . . H6WB H -0.220159 0.489564 0.927765 0.069 Uiso 1 1 d G U . . . C10 C 0.3146(4) 0.9461(5) 0.2996(3) 0.0163(11) Uani 1 1 d . . . . . C24 C 0.2214(4) 0.6738(4) 0.4121(3) 0.0146(10) Uani 1 1 d . . . . . O1W O 0.8369(5) 1.6024(4) 0.0564(4) 0.0402(13) Uani 1 1 d G . . . . H1WA H 0.781307 1.568797 0.084085 0.060 Uiso 1 1 d G U . . . H1WB H 0.880095 1.572466 0.082529 0.060 Uiso 1 1 d G U . . . C6 C 0.5412(4) 0.8098(4) 0.1038(4) 0.0160(11) Uani 1 1 d . . . . . O8 O 0.7174(5) 1.4715(5) 0.0576(4) 0.0459(15) Uani 1 1 d . . . . . C41 C 0.0011(5) 0.9037(5) -0.1052(4) 0.0169(11) Uani 1 1 d . . . . . C3 C 0.4921(4) 0.7079(4) 0.1285(3) 0.0152(10) Uani 1 1 d . . . . . C14 C 0.5141(4) 0.7640(4) 0.3619(3) 0.0153(11) Uani 1 1 d . . . . . O5W O -0.1469(5) 0.4759(4) 0.7490(4) 0.0429(14) Uani 1 1 d G . . . . H5W H -0.155624 0.505331 0.702445 0.064 Uiso 1 1 d G U . . . C26 C 0.1686(5) 0.7161(5) 0.5341(4) 0.0211(12) Uani 1 1 d . . . . . H26 H 0.186450 0.737072 0.570085 0.025 Uiso 1 1 calc R U . . . C12 C 0.4419(5) 0.9335(5) 0.3903(4) 0.0211(12) Uani 1 1 d . . . . . H12 H 0.485601 0.928297 0.420930 0.025 Uiso 1 1 calc R U . . . C11 C 0.4463(4) 0.8596(5) 0.3564(4) 0.0161(11) Uani 1 1 d . . . . . C13 C 0.2575(4) 0.9420(5) 0.2448(4) 0.0171(11) Uani 1 1 d . . . . . C35 C 0.2031(5) 0.9297(5) 0.0360(4) 0.0190(11) Uani 1 1 d . . . . . H35 H 0.211965 0.982537 -0.014055 0.023 Uiso 1 1 calc R U . . . C51 C 0.1125(6) 1.0332(6) 0.5279(4) 0.0305(15) Uani 1 1 d . . . . . H51A H 0.173148 1.015336 0.546093 0.046 Uiso 1 1 calc R U . . . H51B H 0.120525 1.100285 0.486107 0.046 Uiso 1 1 calc R U . . . H51C H 0.104191 0.982640 0.506642 0.046 Uiso 1 1 calc R U . . . C34 C 0.2550(4) 0.9327(5) 0.0868(4) 0.0177(11) Uani 1 1 d . . . . . H34 H 0.299741 0.986431 0.070684 0.021 Uiso 1 1 calc R U . . . C28 C 0.0412(5) 0.6649(5) 0.4936(4) 0.0202(12) Uani 1 1 d . . . . . H28 H -0.027271 0.649521 0.503129 0.024 Uiso 1 1 calc R U . . . C33 C 0.2408(4) 0.8547(5) 0.1631(4) 0.0164(11) Uani 1 1 d . . . . . C29 C 0.1166(5) 0.6545(5) 0.4267(3) 0.0183(11) Uani 1 1 d . . . . . H29 H 0.098644 0.634410 0.390392 0.022 Uiso 1 1 calc R U . . . C42 C 0.5459(4) 0.6125(4) 0.3250(3) 0.0146(10) Uani 1 1 d . . . . . C16 C 0.5175(5) 1.0389(5) 0.1141(4) 0.0264(14) Uani 1 1 d . . . . . H16 H 0.465228 1.047066 0.090205 0.032 Uiso 1 1 calc R U . . . C15 C 0.5521(5) 0.9410(5) 0.1533(4) 0.0190(12) Uani 1 1 d . . . . . C53 C 0.0585(6) 0.4407(6) 0.7050(4) 0.0328(16) Uani 1 1 d . . . . . H53A H -0.015927 0.441373 0.717760 0.049 Uiso 1 1 calc R U . . . H53B H 0.083459 0.509335 0.672545 0.049 Uiso 1 1 calc R U . . . H53C H 0.077001 0.417460 0.754426 0.049 Uiso 1 1 calc R U . . . C49 C 0.6193(5) 0.2179(5) 0.3842(4) 0.0207(12) Uani 1 1 d . . . . . H49 H 0.554685 0.218418 0.422548 0.025 Uiso 1 1 calc R U . . . C39 C 0.0756(5) 0.8448(5) 0.0077(4) 0.0205(12) Uani 1 1 d . . . . . H39 H 0.041342 0.783615 0.023967 0.025 Uiso 1 1 calc R U . . . C31 C -0.1172(5) 0.7083(5) 0.6356(4) 0.0210(12) Uani 1 1 d . . . . . H31 H -0.141382 0.686428 0.603086 0.025 Uiso 1 1 calc R U . . . C9 C 0.3067(5) 1.0226(5) 0.3316(4) 0.0203(12) Uani 1 1 d . . . . . H9A H 0.259390 1.077826 0.322419 0.024 Uiso 1 1 calc R U . . . C25 C 0.2465(5) 0.7031(5) 0.4671(4) 0.0196(12) Uani 1 1 d . . . . . H25 H 0.315573 0.714228 0.459359 0.024 Uiso 1 1 calc R U . . . C32 C -0.1943(5) 0.7318(5) 0.7050(4) 0.0194(12) Uani 1 1 d . . . . . C47 C 0.6289(5) 0.5956(4) 0.2611(4) 0.0177(11) Uani 1 1 d . . . . . H47 H 0.658105 0.651446 0.215072 0.021 Uiso 1 1 calc R U . . . C40 C 0.0637(5) 0.9198(5) -0.0593(4) 0.0191(11) Uani 1 1 d . . . . . H40 H 0.095270 0.983004 -0.077360 0.023 Uiso 1 1 calc R U . . . C45 C 0.6240(5) 0.4107(4) 0.3349(4) 0.0178(11) Uani 1 1 d . . . . . C50 C 0.6686(5) 0.1175(5) 0.3801(4) 0.0196(12) Uani 1 1 d . . . . . C48 C 0.6635(5) 0.3071(5) 0.3355(4) 0.0200(12) Uani 1 1 d . . . . . H48 H 0.727194 0.303435 0.297089 0.024 Uiso 1 1 calc R U . . . C43 C 0.5040(5) 0.5277(5) 0.3935(4) 0.0172(11) Uani 1 1 d . . . . . H43 H 0.449527 0.538313 0.436186 0.021 Uiso 1 1 calc R U . . . C2 C 0.5168(5) 0.6395(5) 0.0864(4) 0.0224(12) Uani 1 1 d . . . . . H2 H 0.563501 0.657149 0.034185 0.027 Uiso 1 1 calc R U . . . C36 C 0.1367(5) 0.8484(5) 0.0582(4) 0.0188(11) Uani 1 1 d . . . . . C4 C 0.3778(4) 0.5897(4) 0.2409(3) 0.0137(10) Uani 1 1 d . . . . . O2W O 0.9561(6) 1.5190(6) 0.1549(5) 0.066(2) Uani 1 1 d . . . . . C20 C 0.6319(5) 0.9305(5) 0.1874(4) 0.0229(13) Uani 1 1 d . . . . . H20 H 0.656070 0.864639 0.212994 0.028 Uiso 1 1 calc R U . . . C8 C 0.3711(5) 1.0155(5) 0.3779(4) 0.0224(13) Uani 1 1 d . . . . . H8 H 0.366552 1.066066 0.400553 0.027 Uiso 1 1 calc R U . . . C37 C 0.1285(5) 0.7680(5) 0.1320(4) 0.0219(12) Uani 1 1 d . . . . . H37 H 0.088589 0.711080 0.146321 0.026 Uiso 1 1 calc R U . . . C44 C 0.5418(5) 0.4278(4) 0.3993(3) 0.0168(11) Uani 1 1 d . . . . . H44 H 0.512815 0.372172 0.445634 0.020 Uiso 1 1 calc R U . . . C38 C 0.1796(5) 0.7718(5) 0.1848(4) 0.0212(12) Uani 1 1 d . . . . . H38 H 0.172307 0.718524 0.234429 0.025 Uiso 1 1 calc R U . . . C19 C 0.6753(5) 1.0158(6) 0.1838(4) 0.0281(15) Uani 1 1 d . . . . . H19 H 0.728099 1.007472 0.207144 0.034 Uiso 1 1 calc R U . . . C5 C 0.4004(5) 0.5173(5) 0.2023(4) 0.0207(12) Uani 1 1 d . . . . . H5 H 0.369785 0.452878 0.228255 0.025 Uiso 1 1 calc R U . . . C1 C 0.4696(5) 0.5429(5) 0.1244(4) 0.0227(13) Uani 1 1 d . . . . . H1 H 0.484708 0.495704 0.097219 0.027 Uiso 1 1 calc R U . . . C46 C 0.6670(5) 0.4964(5) 0.2666(4) 0.0211(12) Uani 1 1 d . . . . . H46 H 0.722385 0.486235 0.224207 0.025 Uiso 1 1 calc R U . . . C7 C 0.3042(4) 0.5794(4) 0.3233(3) 0.0154(11) Uani 1 1 d . . . . . C18 C 0.6409(6) 1.1139(6) 0.1456(5) 0.0303(15) Uani 1 1 d . . . . . C52 C 0.0501(6) 1.1100(5) 0.6504(4) 0.0305(15) Uani 1 1 d . . . . . H52A H -0.001805 1.117651 0.697886 0.046 Uiso 1 1 calc R U . . . H52B H 0.068201 1.177112 0.609878 0.046 Uiso 1 1 calc R U . . . H52C H 0.111016 1.075416 0.664551 0.046 Uiso 1 1 calc R U . . . C23 C 0.7422(6) 1.3795(6) 0.0995(5) 0.0341(16) Uani 1 1 d . . . . . C17 C 0.5617(6) 1.1245(5) 0.1108(5) 0.0329(16) Uani 1 1 d . . . . . H17 H 0.538119 1.190442 0.084832 0.039 Uiso 1 1 calc R U . . . C54 C 0.1620(7) 0.2634(6) 0.7251(5) 0.0395(18) Uani 1 1 d . . . . . H54A H 0.198502 0.290471 0.749322 0.059 Uiso 1 1 calc R U . . . H54B H 0.209729 0.223283 0.695308 0.059 Uiso 1 1 calc R U . . . H54C H 0.107219 0.220077 0.766910 0.059 Uiso 1 1 calc R U . . . C21 C 0.6943(6) 1.2027(6) 0.1402(5) 0.0339(16) Uani 1 1 d . . . . . H21 H 0.743753 1.187473 0.167633 0.041 Uiso 1 1 calc R U . . . O17 O 0.2251(7) 0.4287(7) 0.5887(7) 0.090(3) Uani 1 1 d . . . . . H17A H 0.270453 0.384441 0.581243 0.134 Uiso 1 1 calc R U . . . C22 C 0.6794(7) 1.2981(7) 0.1017(5) 0.0400(18) Uani 1 1 d . . . . . H22 H 0.629100 1.317263 0.074761 0.048 Uiso 1 1 calc R U . . . Tb2 Tb -0.0914(2) 0.8253(2) 0.81780(18) 0.0186(8) Uiso 0.25 1 d . . P A 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 Tb1 0.0088(2) 0.0093(3) 0.0077(3) -0.0018(2) -0.00399(17) 0.00145(18) Co1 0.0090(3) 0.0170(3) 0.0110(3) -0.0075(3) -0.0020(3) -0.0005(3) S1 0.0185(7) 0.0287(8) 0.0205(7) -0.0077(6) -0.0069(6) -0.0003(6) S2 0.0294(9) 0.0465(11) 0.0427(11) -0.0154(9) -0.0156(8) 0.0031(8) O16 0.019(2) 0.028(2) 0.023(2) -0.0137(19) -0.0022(18) -0.0025(18) O3 0.021(2) 0.023(2) 0.021(2) -0.0101(17) -0.0114(17) 0.0035(17) O2 0.021(2) 0.026(2) 0.017(2) -0.0124(18) 0.0046(17) -0.0065(18) O9 0.021(2) 0.022(2) 0.024(2) -0.0091(18) -0.0008(18) -0.0031(17) O6 0.019(2) 0.033(2) 0.021(2) -0.0169(19) -0.0013(17) -0.0061(18) O1 0.017(2) 0.022(2) 0.020(2) -0.0091(17) -0.0011(16) -0.0045(16) O12 0.021(2) 0.030(2) 0.015(2) -0.0069(17) -0.0078(17) -0.0033(18) O10 0.019(2) 0.023(2) 0.037(3) -0.012(2) -0.002(2) 0.0003(18) O15 0.014(2) 0.041(3) 0.024(2) -0.023(2) 0.0014(17) -0.0038(19) O3W 0.025(2) 0.023(2) 0.029(2) -0.0104(19) -0.0101(19) -0.0036(18) O14 0.022(2) 0.027(2) 0.030(3) -0.012(2) -0.0032(19) 0.0008(18) O4 0.017(2) 0.025(2) 0.025(2) -0.0134(18) -0.0105(17) 0.0060(17) N3 0.008(2) 0.021(2) 0.015(2) -0.0097(19) -0.0025(17) -0.0010(17) O5 0.015(2) 0.034(2) 0.031(2) -0.020(2) -0.0010(18) -0.0028(18) O11 0.017(2) 0.031(2) 0.015(2) -0.0085(18) -0.0038(16) -0.0068(17) O8W 0.026(3) 0.038(3) 0.019(2) -0.007(2) 0.0000(19) -0.005(2) N4 0.011(2) 0.019(2) 0.011(2) -0.0046(18) -0.0019(17) -0.0033(17) N2 0.012(2) 0.022(2) 0.010(2) -0.0058(18) 0.0003(17) -0.0055(18) O7W 0.026(3) 0.049(3) 0.034(3) -0.026(2) 0.006(2) -0.016(2) N6 0.010(2) 0.019(2) 0.015(2) -0.0075(18) -0.0036(17) 0.0003(17) N5 0.012(2) 0.017(2) 0.017(2) -0.0102(18) -0.0032(18) -0.0002(17) O4W 0.040(3) 0.027(2) 0.030(3) -0.008(2) -0.021(2) 0.000(2) N1 0.013(2) 0.024(2) 0.013(2) -0.0103(19) -0.0046(18) 0.0006(19) O13 0.015(2) 0.024(2) 0.030(3) -0.0043(19) -0.0021(18) -0.0008(17) C30 0.019(3) 0.023(3) 0.017(3) -0.011(2) -0.004(2) -0.001(2) O7 0.036(3) 0.030(3) 0.048(3) -0.015(2) -0.014(3) 0.001(2) C27 0.014(3) 0.022(3) 0.016(3) -0.012(2) 0.000(2) -0.001(2) O6W 0.057(4) 0.043(3) 0.042(3) -0.011(3) -0.021(3) -0.005(3) C10 0.012(3) 0.023(3) 0.014(3) -0.007(2) -0.003(2) -0.001(2) C24 0.012(2) 0.020(3) 0.011(2) -0.005(2) -0.003(2) 0.001(2) O1W 0.051(4) 0.030(3) 0.038(3) -0.010(2) -0.009(3) -0.009(2) C6 0.012(3) 0.018(2) 0.019(3) -0.009(2) -0.003(2) -0.002(2) O8 0.045(3) 0.039(3) 0.056(4) -0.005(3) -0.028(3) -0.010(3) C41 0.014(3) 0.023(3) 0.019(3) -0.013(2) -0.007(2) 0.003(2) C3 0.011(2) 0.020(3) 0.017(3) -0.008(2) -0.005(2) -0.002(2) C14 0.015(3) 0.019(3) 0.012(2) -0.007(2) -0.002(2) -0.002(2) O5W 0.049(4) 0.037(3) 0.043(3) -0.009(3) -0.020(3) -0.005(3) C26 0.017(3) 0.032(3) 0.017(3) -0.014(2) -0.001(2) -0.005(2) C12 0.019(3) 0.028(3) 0.025(3) -0.018(3) -0.008(2) -0.001(2) C11 0.010(2) 0.023(3) 0.017(3) -0.008(2) -0.008(2) 0.000(2) C13 0.012(3) 0.025(3) 0.017(3) -0.012(2) -0.003(2) 0.000(2) C35 0.019(3) 0.023(3) 0.015(3) -0.005(2) -0.005(2) -0.004(2) C51 0.028(4) 0.039(4) 0.015(3) -0.007(3) 0.002(3) -0.002(3) C34 0.012(3) 0.027(3) 0.015(3) -0.011(2) -0.002(2) -0.003(2) C28 0.010(3) 0.032(3) 0.022(3) -0.015(3) -0.002(2) 0.000(2) C33 0.013(3) 0.023(3) 0.018(3) -0.011(2) -0.006(2) 0.002(2) C29 0.015(3) 0.031(3) 0.013(3) -0.012(2) -0.003(2) -0.002(2) C42 0.011(2) 0.021(3) 0.016(3) -0.011(2) -0.004(2) 0.000(2) C16 0.024(3) 0.023(3) 0.031(4) -0.008(3) -0.005(3) -0.005(3) C15 0.015(3) 0.024(3) 0.017(3) -0.012(2) 0.005(2) -0.008(2) C53 0.026(3) 0.043(4) 0.026(3) -0.016(3) -0.008(3) 0.022(3) C49 0.014(3) 0.025(3) 0.026(3) -0.013(2) -0.006(2) 0.002(2) C39 0.015(3) 0.025(3) 0.023(3) -0.012(2) -0.003(2) -0.002(2) C31 0.020(3) 0.028(3) 0.017(3) -0.014(2) 0.000(2) -0.005(2) C9 0.019(3) 0.023(3) 0.024(3) -0.014(2) -0.008(2) 0.004(2) C25 0.011(3) 0.032(3) 0.020(3) -0.013(2) -0.004(2) -0.004(2) C32 0.021(3) 0.021(3) 0.017(3) -0.009(2) -0.004(2) -0.003(2) C47 0.015(3) 0.018(3) 0.015(3) -0.002(2) -0.002(2) -0.003(2) C40 0.015(3) 0.026(3) 0.020(3) -0.012(2) -0.005(2) -0.001(2) C45 0.016(3) 0.019(3) 0.020(3) -0.010(2) -0.003(2) 0.001(2) C50 0.017(3) 0.022(3) 0.023(3) -0.009(2) -0.008(2) -0.004(2) C48 0.014(3) 0.027(3) 0.021(3) -0.011(2) -0.007(2) 0.003(2) C43 0.015(3) 0.024(3) 0.015(3) -0.011(2) -0.005(2) 0.002(2) C2 0.016(3) 0.030(3) 0.022(3) -0.015(3) 0.002(2) -0.005(2) C36 0.015(3) 0.026(3) 0.018(3) -0.011(2) -0.005(2) -0.001(2) C4 0.011(2) 0.019(2) 0.015(3) -0.009(2) -0.005(2) 0.000(2) O2W 0.072(5) 0.067(4) 0.090(6) -0.051(4) -0.052(5) 0.032(4) C20 0.022(3) 0.032(3) 0.014(3) -0.008(2) -0.001(2) -0.009(3) C8 0.026(3) 0.024(3) 0.026(3) -0.018(3) -0.010(3) 0.002(2) C37 0.019(3) 0.024(3) 0.028(3) -0.009(3) -0.012(3) -0.005(2) C44 0.017(3) 0.020(3) 0.012(3) -0.003(2) -0.005(2) -0.001(2) C38 0.020(3) 0.023(3) 0.021(3) -0.003(2) -0.010(2) -0.002(2) C19 0.021(3) 0.046(4) 0.022(3) -0.017(3) 0.001(2) -0.018(3) C5 0.021(3) 0.020(3) 0.023(3) -0.012(2) -0.004(2) -0.005(2) C1 0.023(3) 0.027(3) 0.021(3) -0.015(3) -0.001(2) -0.005(2) C46 0.016(3) 0.025(3) 0.021(3) -0.010(2) 0.000(2) 0.000(2) C7 0.011(2) 0.021(3) 0.014(3) -0.006(2) -0.003(2) -0.002(2) C18 0.024(3) 0.037(4) 0.034(4) -0.026(3) 0.006(3) -0.009(3) C52 0.037(4) 0.027(3) 0.027(3) -0.008(3) -0.008(3) -0.006(3) C23 0.035(4) 0.031(4) 0.042(4) -0.021(3) -0.009(3) -0.004(3) C17 0.028(4) 0.022(3) 0.042(4) -0.011(3) -0.002(3) -0.003(3) C54 0.039(4) 0.039(4) 0.035(4) -0.007(3) -0.012(3) 0.001(3) C21 0.026(4) 0.043(4) 0.040(4) -0.024(3) -0.007(3) -0.004(3) O17 0.055(5) 0.081(6) 0.116(8) -0.013(6) -0.028(5) -0.003(4) C22 0.035(4) 0.047(5) 0.047(5) -0.019(4) -0.020(4) -0.005(4) 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O16 Tb1 O12 80.80(15) . 1_556 ? O16 Tb1 O15 143.67(17) . . ? O16 Tb1 O14 127.33(16) . . ? O16 Tb1 O11 132.18(15) . 1_556 ? O16 Tb1 O13 69.32(16) . . ? O16 Tb1 C41 105.61(17) . 1_556 ? O6 Tb1 O16 81.45(16) . . ? O6 Tb1 O12 162.17(16) . 1_556 ? O6 Tb1 O15 77.41(15) . . ? O6 Tb1 O14 72.93(17) . . ? O6 Tb1 O11 142.65(16) . 1_556 ? O6 Tb1 O13 96.28(17) . . ? O6 Tb1 C41 167.16(17) . 1_556 ? O12 Tb1 O14 117.32(16) 1_556 . ? O12 Tb1 C41 26.44(16) 1_556 1_556 ? O15 Tb1 O12 118.70(15) . 1_556 ? O15 Tb1 O14 73.43(16) . . ? O15 Tb1 C41 101.24(16) . 1_556 ? O14 Tb1 C41 94.38(17) . 1_556 ? O4 Tb1 O16 76.54(16) 2_576 . ? O4 Tb1 O6 95.55(17) 2_576 . ? O4 Tb1 O12 81.99(15) 2_576 1_556 ? O4 Tb1 O15 76.50(17) 2_576 . ? O4 Tb1 O14 149.46(16) 2_576 . ? O4 Tb1 O11 106.80(16) 2_576 1_556 ? O4 Tb1 O13 141.58(16) 2_576 . ? O4 Tb1 C41 96.54(16) 2_576 1_556 ? O11 Tb1 O12 53.61(14) 1_556 1_556 ? O11 Tb1 O15 79.21(15) 1_556 . ? O11 Tb1 O14 72.70(16) 1_556 . ? O11 Tb1 O13 84.60(16) 1_556 . ? O11 Tb1 C41 27.34(16) 1_556 1_556 ? O13 Tb1 O12 75.78(16) . 1_556 ? O13 Tb1 O15 141.84(17) . . ? O13 Tb1 O14 68.80(15) . . ? O13 Tb1 C41 76.78(17) . 1_556 ? N3 Co1 N2 163.1(2) . . ? N3 Co1 N6 90.7(2) . . ? N4 Co1 N3 94.8(2) . . ? N4 Co1 N2 102.1(2) . . ? N4 Co1 N6 81.7(2) . . ? N4 Co1 N5 81.2(2) . . ? N2 Co1 N6 92.9(2) . . ? N5 Co1 N3 91.6(2) . . ? N5 Co1 N2 89.8(2) . . ? N5 Co1 N6 162.9(2) . . ? N1 Co1 N3 81.4(2) . . ? N1 Co1 N4 176.0(2) . . ? N1 Co1 N2 81.7(2) . . ? N1 Co1 N6 99.8(2) . . ? N1 Co1 N5 97.4(2) . . ? O16 S1 C51 103.0(3) . . ? O16 S1 C52 106.0(3) . . ? C52 S1 C51 98.5(4) . . ? C53 S2 C54 104.6(4) . . ? C53 S2 O17 103.6(5) . . ? O17 S2 C54 98.6(4) . . ? S1 O16 Tb1 134.1(3) . . ? S1 O16 Tb2 138.5(3) . . ? C50 O9 H9 109.5 . . ? C32 O6 Tb1 166.1(4) . . ? C32 O6 Tb2 172.3(4) . . ? Tb1 O12 Tb2 6.15(7) 1_554 1_554 ? C41 O12 Tb1 91.6(4) . 1_554 ? C41 O12 Tb2 86.1(4) . 1_554 ? Tb1 O15 H15A 128.0 . . ? Tb1 O15 H15B 127.4 . . ? H15A O15 H15B 104.4 . . ? Tb2 O15 H15A 129.3 . . ? Tb2 O15 H15B 126.2 . . ? Tb1 O14 H14A 111.4 . . ? Tb1 O14 H14B 109.5 . . ? H14A O14 H14B 103.4 . . ? Tb2 O14 H14A 109.3 . . ? Tb2 O14 H14B 110.7 . . ? Tb1 O4 Tb2 3.16(9) 2_576 2_576 ? C13 O4 Tb1 164.3(4) . 2_576 ? C13 O4 Tb2 162.5(4) . 2_576 ? C6 N3 Co1 116.4(4) . . ? C6 N3 C15 119.1(5) . . ? C15 N3 Co1 124.3(4) . . ? C41 O11 Tb1 94.4(3) . 1_554 ? C41 O11 Tb2 98.6(4) . 1_554 ? H8WA O8W H8WB 104.5 . . ? C10 N4 Co1 118.5(4) . . ? C10 N4 C11 122.4(5) . . ? C11 N4 Co1 119.0(4) . . ? C24 N2 Co1 126.9(4) . . ? C7 N2 Co1 115.0(4) . . ? C7 N2 C24 118.0(5) . . ? H7WA O7W H7WB 109.5 . . ? C13 N6 Co1 114.4(4) . . ? C13 N6 C33 117.3(5) . . ? C33 N6 Co1 128.3(4) . . ? C14 N5 Co1 116.1(4) . . ? C14 N5 C42 120.4(5) . . ? C42 N5 Co1 122.6(4) . . ? H4WA O4W H4WB 109.4 . . ? C3 N1 Co1 118.4(4) . . ? C3 N1 C4 123.0(5) . . ? C4 N1 Co1 118.4(4) . . ? Tb1 O13 H13A 110.6 . . ? Tb1 O13 H13B 107.4 . . ? H13A O13 H13B 104.6 . . ? Tb2 O13 H13A 104.9 . . ? Tb2 O13 H13B 112.1 . . ? C27 C30 H30 116.8 . . ? C31 C30 H30 116.8 . . ? C31 C30 C27 126.4(6) . . ? C26 C27 C30 120.3(5) . . ? C26 C27 C28 117.6(5) . . ? C28 C27 C30 122.2(5) . . ? H6WA O6W H6WB 104.6 . . ? N4 C10 C13 112.4(5) . . ? N4 C10 C9 120.4(5) . . ? C9 C10 C13 127.1(5) . . ? C29 C24 N2 120.3(5) . . ? C25 C24 N2 121.0(5) . . ? C25 C24 C29 118.7(5) . . ? H1WA O1W H1WB 104.4 . . ? O2 C6 N3 127.3(5) . . ? O2 C6 C3 121.2(5) . . ? N3 C6 C3 111.3(5) . . ? O12 C41 Tb1 62.0(3) . 1_554 ? O12 C41 O11 119.6(5) . . ? O12 C41 C40 120.6(5) . . ? O12 C41 Tb2 67.0(3) . 1_554 ? O11 C41 Tb1 58.2(3) . 1_554 ? O11 C41 C40 119.7(5) . . ? O11 C41 Tb2 53.8(3) . 1_554 ? C40 C41 Tb1 170.1(4) . 1_554 ? C40 C41 Tb2 165.6(4) . 1_554 ? N1 C3 C6 112.4(5) . . ? N1 C3 C2 119.9(5) . . ? C2 C3 C6 127.4(5) . . ? O3 C14 N5 126.5(5) . . ? O3 C14 C11 121.3(5) . . ? N5 C14 C11 112.2(5) . . ? C27 C26 H26 119.2 . . ? C27 C26 C25 121.5(6) . . ? C25 C26 H26 119.2 . . ? C11 C12 H12 120.8 . . ? C11 C12 C8 118.5(6) . . ? C8 C12 H12 120.8 . . ? N4 C11 C14 111.3(5) . . ? N4 C11 C12 120.0(5) . . ? C12 C11 C14 128.7(5) . . ? O4 C13 N6 127.0(5) . . ? O4 C13 C10 119.9(5) . . ? N6 C13 C10 113.1(5) . . ? C34 C35 H35 119.4 . . ? C34 C35 C36 121.2(6) . . ? C36 C35 H35 119.4 . . ? S1 C51 H51A 109.5 . . ? S1 C51 H51B 109.5 . . ? S1 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C35 C34 H34 120.0 . . ? C35 C34 C33 120.0(6) . . ? C33 C34 H34 120.0 . . ? C27 C28 H28 119.4 . . ? C29 C28 C27 121.3(6) . . ? C29 C28 H28 119.4 . . ? C34 C33 N6 119.6(5) . . ? C38 C33 N6 120.6(5) . . ? C38 C33 C34 119.8(5) . . ? C24 C29 H29 119.6 . . ? C28 C29 C24 120.7(5) . . ? C28 C29 H29 119.6 . . ? C47 C42 N5 121.0(5) . . ? C43 C42 N5 120.1(5) . . ? C43 C42 C47 118.8(5) . . ? C15 C16 H16 120.5 . . ? C15 C16 C17 119.1(7) . . ? C17 C16 H16 120.5 . . ? C16 C15 N3 121.3(6) . . ? C16 C15 C20 119.5(6) . . ? C20 C15 N3 119.1(6) . . ? S2 C53 H53A 109.5 . . ? S2 C53 H53B 109.5 . . ? S2 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C49 H49 118.8 . . ? C48 C49 H49 118.8 . . ? C48 C49 C50 122.4(6) . . ? C40 C39 H39 116.4 . . ? C40 C39 C36 127.2(6) . . ? C36 C39 H39 116.4 . . ? C30 C31 H31 118.4 . . ? C30 C31 C32 123.3(6) . . ? C32 C31 H31 118.4 . . ? C10 C9 H9A 120.7 . . ? C10 C9 C8 118.6(6) . . ? C8 C9 H9A 120.7 . . ? C24 C25 C26 120.2(5) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? O6 C32 C31 118.8(6) . . ? O5 C32 O6 122.2(6) . . ? O5 C32 C31 119.0(5) . . ? C42 C47 H47 119.9 . . ? C46 C47 C42 120.2(5) . . ? C46 C47 H47 119.9 . . ? C41 C40 H40 119.5 . . ? C39 C40 C41 120.9(6) . . ? C39 C40 H40 119.5 . . ? C44 C45 C48 122.5(5) . . ? C46 C45 C48 118.9(5) . . ? C46 C45 C44 118.5(5) . . ? O9 C50 C49 112.6(5) . . ? O10 C50 O9 122.5(6) . . ? O10 C50 C49 124.9(6) . . ? C49 C48 C45 127.5(6) . . ? C49 C48 H48 116.3 . . ? C45 C48 H48 116.3 . . ? C42 C43 H43 119.3 . . ? C44 C43 C42 121.4(5) . . ? C44 C43 H43 119.3 . . ? C3 C2 H2 120.8 . . ? C3 C2 C1 118.3(6) . . ? C1 C2 H2 120.8 . . ? C35 C36 C39 123.0(6) . . ? C37 C36 C35 118.1(5) . . ? C37 C36 C39 118.8(5) . . ? N1 C4 C5 119.8(5) . . ? N1 C4 C7 112.7(5) . . ? C5 C4 C7 127.5(5) . . ? C15 C20 H20 119.5 . . ? C19 C20 C15 121.0(7) . . ? C19 C20 H20 119.5 . . ? C12 C8 C9 120.1(6) . . ? C12 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C36 C37 H37 119.7 . . ? C36 C37 C38 120.7(6) . . ? C38 C37 H37 119.7 . . ? C45 C44 H44 120.1 . . ? C43 C44 C45 119.9(5) . . ? C43 C44 H44 120.1 . . ? C33 C38 C37 120.0(6) . . ? C33 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C20 C19 H19 119.9 . . ? C20 C19 C18 120.2(7) . . ? C18 C19 H19 119.9 . . ? C4 C5 H5 120.6 . . ? C4 C5 C1 118.7(6) . . ? C1 C5 H5 120.6 . . ? C2 C1 H1 119.9 . . ? C5 C1 C2 120.2(6) . . ? C5 C1 H1 119.9 . . ? C47 C46 C45 121.2(6) . . ? C47 C46 H46 119.4 . . ? C45 C46 H46 119.4 . . ? O1 C7 N2 127.6(5) . . ? O1 C7 C4 120.8(5) . . ? N2 C7 C4 111.6(5) . . ? C19 C18 C17 118.8(6) . . ? C19 C18 C21 117.6(7) . . ? C17 C18 C21 123.5(7) . . ? S1 C52 H52A 109.5 . . ? S1 C52 H52B 109.5 . . ? S1 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? O7 C23 O8 121.2(7) . . ? O7 C23 C22 126.5(7) . . ? O8 C23 C22 112.3(7) . . ? C16 C17 C18 121.4(7) . . ? C16 C17 H17 119.3 . . ? C18 C17 H17 119.3 . . ? S2 C54 H54A 109.5 . . ? S2 C54 H54B 109.5 . . ? S2 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C18 C21 H21 116.7 . . ? C22 C21 C18 126.6(8) . . ? C22 C21 H21 116.7 . . ? S2 O17 H17A 109.5 . . ? C23 C22 H22 119.8 . . ? C21 C22 C23 120.4(8) . . ? C21 C22 H22 119.8 . . ? O16 Tb2 O12 75.89(16) . 1_556 ? O16 Tb2 C41 101.73(19) . 1_556 ? O6 Tb2 O16 76.88(18) . . ? O6 Tb2 O12 152.2(2) . 1_556 ? O6 Tb2 O15 78.08(18) . . ? O6 Tb2 O4 88.67(18) . 2_576 ? O6 Tb2 O13 98.6(2) . . ? O6 Tb2 C41 177.9(2) . 1_556 ? O12 Tb2 C41 26.90(16) 1_556 1_556 ? O15 Tb2 O16 134.3(2) . . ? O15 Tb2 O12 118.07(19) . 1_556 ? O15 Tb2 O4 72.97(18) . 2_576 ? O15 Tb2 C41 104.0(2) . 1_556 ? O14 Tb2 O16 130.5(2) . . ? O14 Tb2 O6 77.8(2) . . ? O14 Tb2 O12 125.5(2) . 1_556 ? O14 Tb2 O15 79.3(2) . . ? O14 Tb2 O4 151.1(2) . 2_576 ? O14 Tb2 O11 80.59(19) . 1_556 ? O14 Tb2 O13 75.19(18) . . ? O14 Tb2 C41 102.1(2) . 1_556 ? O4 Tb2 O16 68.80(16) 2_576 . ? O4 Tb2 O12 76.14(16) 2_576 1_556 ? O4 Tb2 C41 92.31(18) 2_576 1_556 ? O11 Tb2 O16 129.3(2) 1_556 . ? O11 Tb2 O6 153.6(2) 1_556 . ? O11 Tb2 O12 54.18(16) 1_556 1_556 ? O11 Tb2 O15 83.20(19) 1_556 . ? O11 Tb2 O4 103.52(19) 1_556 2_576 ? O11 Tb2 O13 90.3(2) 1_556 . ? O11 Tb2 C41 27.62(17) 1_556 1_556 ? O13 Tb2 O16 67.55(18) . . ? O13 Tb2 O12 76.25(18) . 1_556 ? O13 Tb2 O15 154.4(2) . . ? O13 Tb2 O4 132.6(2) . 2_576 ? O13 Tb2 C41 79.4(2) . 1_556 ? 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 Tb1 O16 2.329(5) . ? Tb1 O6 2.257(4) . ? Tb1 O12 2.477(4) 1_556 ? Tb1 O15 2.421(4) . ? Tb1 O14 2.507(5) . ? Tb1 O4 2.249(4) 2_576 ? Tb1 O11 2.392(4) 1_556 ? Tb1 O13 2.405(4) . ? Tb1 C41 2.805(6) 1_556 ? Co1 N3 1.954(5) . ? Co1 N4 1.868(5) . ? Co1 N2 1.969(5) . ? Co1 N6 1.974(5) . ? Co1 N5 1.952(5) . ? Co1 N1 1.864(5) . ? S1 O16 1.510(5) . ? S1 C51 1.789(7) . ? S1 C52 1.778(7) . ? S2 C53 1.524(7) . ? S2 C54 1.778(8) . ? S2 O17 1.774(9) . ? O16 Tb2 2.526(5) . ? O3 C14 1.248(7) . ? O2 C6 1.249(7) . ? O9 H9 0.8200 . ? O9 C50 1.312(7) . ? O6 C32 1.277(7) . ? O6 Tb2 2.276(5) . ? O1 C7 1.245(7) . ? O12 C41 1.249(7) . ? O12 Tb2 2.543(5) 1_554 ? O10 C50 1.214(8) . ? O15 H15A 0.8491 . ? O15 H15B 0.8498 . ? O15 Tb2 2.372(5) . ? O14 H14A 0.8825 . ? O14 H14B 0.8812 . ? O14 Tb2 2.244(5) . ? O4 C13 1.252(7) . ? O4 Tb2 2.494(5) 2_576 ? N3 C6 1.324(7) . ? N3 C15 1.425(7) . ? O5 C32 1.256(8) . ? O11 C41 1.292(7) . ? O11 Tb2 2.248(5) 1_554 ? O8W H8WA 0.8500 . ? O8W H8WB 0.8502 . ? N4 C10 1.321(7) . ? N4 C11 1.345(7) . ? N2 C24 1.424(7) . ? N2 C7 1.348(7) . ? O7W H7WA 0.8494 . ? O7W H7WB 0.8502 . ? N6 C13 1.322(7) . ? N6 C33 1.427(7) . ? N5 C14 1.333(7) . ? N5 C42 1.417(7) . ? O4W H4WA 0.8509 . ? O4W H4WB 0.8498 . ? N1 C3 1.335(7) . ? N1 C4 1.340(7) . ? O13 H13A 0.8704 . ? O13 H13B 0.8724 . ? O13 Tb2 2.306(5) . ? C30 H30 0.9300 . ? C30 C27 1.460(8) . ? C30 C31 1.322(9) . ? O7 C23 1.220(10) . ? C27 C26 1.387(8) . ? C27 C28 1.408(8) . ? O6W H6WA 0.8496 . ? O6W H6WB 0.8496 . ? C10 C13 1.494(8) . ? C10 C9 1.374(8) . ? C24 C29 1.407(8) . ? C24 C25 1.383(8) . ? O1W H1WA 0.8496 . ? O1W H1WB 0.8502 . ? C6 C3 1.502(8) . ? O8 C23 1.291(10) . ? C41 C40 1.478(8) . ? C41 Tb2 2.755(6) 1_554 ? C3 C2 1.384(8) . ? C14 C11 1.494(8) . ? O5W H5W 0.8489 . ? C26 H26 0.9300 . ? C26 C25 1.393(8) . ? C12 H12 0.9300 . ? C12 C11 1.377(8) . ? C12 C8 1.383(9) . ? C35 H35 0.9300 . ? C35 C34 1.370(8) . ? C35 C36 1.404(8) . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C34 H34 0.9300 . ? C34 C33 1.401(8) . ? C28 H28 0.9300 . ? C28 C29 1.365(8) . ? C33 C38 1.377(8) . ? C29 H29 0.9300 . ? C42 C47 1.406(8) . ? C42 C43 1.391(8) . ? C16 H16 0.9300 . ? C16 C15 1.382(9) . ? C16 C17 1.383(10) . ? C15 C20 1.395(9) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C49 H49 0.9300 . ? C49 C50 1.475(8) . ? C49 C48 1.320(9) . ? C39 H39 0.9300 . ? C39 C40 1.336(9) . ? C39 C36 1.465(8) . ? C31 H31 0.9300 . ? C31 C32 1.478(8) . ? C9 H9A 0.9300 . ? C9 C8 1.391(9) . ? C25 H25 0.9300 . ? C47 H47 0.9300 . ? C47 C46 1.380(8) . ? C40 H40 0.9300 . ? C45 C48 1.459(8) . ? C45 C44 1.409(8) . ? C45 C46 1.400(8) . ? C48 H48 0.9300 . ? C43 H43 0.9300 . ? C43 C44 1.386(8) . ? C2 H2 0.9300 . ? C2 C1 1.401(9) . ? C36 C37 1.394(9) . ? C4 C5 1.385(8) . ? C4 C7 1.494(8) . ? C20 H20 0.9300 . ? C20 C19 1.371(9) . ? C8 H8 0.9300 . ? C37 H37 0.9300 . ? C37 C38 1.398(8) . ? C44 H44 0.9300 . ? C38 H38 0.9300 . ? C19 H19 0.9300 . ? C19 C18 1.377(11) . ? C5 H5 0.9300 . ? C5 C1 1.385(9) . ? C1 H1 0.9300 . ? C46 H46 0.9300 . ? C18 C17 1.398(11) . ? C18 C21 1.478(10) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C23 C22 1.497(11) . ? C17 H17 0.9300 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C21 H21 0.9300 . ? C21 C22 1.275(12) . ? O17 H17A 0.8200 . ? C22 H22 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Tb1 O6 C32 O5 -108.4(17) . . . . ? Tb1 O6 C32 C31 70.3(19) . . . . ? Tb1 O12 C41 O11 -8.5(6) 1_554 . . . ? Tb1 O12 C41 C40 169.1(5) 1_554 . . . ? Tb1 O4 C13 N6 -127.5(13) 2_576 . . . ? Tb1 O4 C13 C10 54.8(17) 2_576 . . . ? Tb1 O11 C41 O12 8.9(6) 1_554 . . . ? Tb1 O11 C41 C40 -168.8(5) 1_554 . . . ? Co1 N3 C6 O2 -177.0(5) . . . . ? Co1 N3 C6 C3 -2.5(6) . . . . ? Co1 N3 C15 C16 -97.3(6) . . . . ? Co1 N3 C15 C20 80.6(6) . . . . ? Co1 N4 C10 C13 1.6(6) . . . . ? Co1 N4 C10 C9 -174.6(4) . . . . ? Co1 N4 C11 C14 -5.8(6) . . . . ? Co1 N4 C11 C12 174.8(5) . . . . ? Co1 N2 C24 C29 125.9(5) . . . . ? Co1 N2 C24 C25 -52.1(7) . . . . ? Co1 N2 C7 O1 175.0(5) . . . . ? Co1 N2 C7 C4 -6.0(6) . . . . ? Co1 N6 C13 O4 -177.2(5) . . . . ? Co1 N6 C13 C10 0.6(6) . . . . ? Co1 N6 C33 C34 -114.9(5) . . . . ? Co1 N6 C33 C38 66.5(7) . . . . ? Co1 N5 C14 O3 179.7(5) . . . . ? Co1 N5 C14 C11 -0.3(6) . . . . ? Co1 N5 C42 C47 80.2(6) . . . . ? Co1 N5 C42 C43 -95.3(6) . . . . ? Co1 N1 C3 C6 1.1(6) . . . . ? Co1 N1 C3 C2 176.3(4) . . . . ? Co1 N1 C4 C5 -175.4(4) . . . . ? Co1 N1 C4 C7 5.7(6) . . . . ? O3 C14 C11 N4 -176.3(5) . . . . ? O3 C14 C11 C12 3.0(10) . . . . ? O2 C6 C3 N1 175.8(5) . . . . ? O2 C6 C3 C2 1.0(10) . . . . ? O12 C41 C40 C39 -159.2(6) . . . . ? N3 Co1 N4 C10 89.0(4) . . . . ? N3 Co1 N4 C11 -86.3(4) . . . . ? N3 Co1 N1 C3 -1.9(4) . . . . ? N3 Co1 N1 C4 172.1(4) . . . . ? N3 C6 C3 N1 1.0(7) . . . . ? N3 C6 C3 C2 -173.8(6) . . . . ? N3 C15 C20 C19 -176.8(5) . . . . ? O11 C41 C40 C39 18.4(9) . . . . ? N4 C10 C13 O4 176.6(5) . . . . ? N4 C10 C13 N6 -1.4(7) . . . . ? N4 C10 C9 C8 -0.8(9) . . . . ? N2 Co1 N4 C10 -92.2(4) . . . . ? N2 Co1 N4 C11 92.5(4) . . . . ? N2 Co1 N1 C3 178.8(5) . . . . ? N2 Co1 N1 C4 -7.2(4) . . . . ? N2 C24 C29 C28 -177.7(6) . . . . ? N2 C24 C25 C26 176.1(6) . . . . ? N6 Co1 N4 C10 -1.0(4) . . . . ? N6 Co1 N4 C11 -176.3(5) . . . . ? N6 Co1 N1 C3 87.3(4) . . . . ? N6 Co1 N1 C4 -98.6(4) . . . . ? N6 C33 C38 C37 176.0(6) . . . . ? N5 Co1 N4 C10 179.9(4) . . . . ? N5 Co1 N4 C11 4.6(4) . . . . ? N5 Co1 N1 C3 -92.5(4) . . . . ? N5 Co1 N1 C4 81.6(4) . . . . ? N5 C14 C11 N4 3.7(7) . . . . ? N5 C14 C11 C12 -177.0(6) . . . . ? N5 C42 C47 C46 -175.2(5) . . . . ? N5 C42 C43 C44 175.1(5) . . . . ? N1 C3 C2 C1 -1.5(9) . . . . ? N1 C4 C5 C1 -0.3(9) . . . . ? N1 C4 C7 O1 179.5(5) . . . . ? N1 C4 C7 N2 0.5(7) . . . . ? C30 C27 C26 C25 -177.5(6) . . . . ? C30 C27 C28 C29 175.8(6) . . . . ? C30 C31 C32 O6 -1.6(10) . . . . ? C30 C31 C32 O5 177.2(6) . . . . ? O7 C23 C22 C21 0.4(14) . . . . ? C27 C30 C31 C32 -177.8(6) . . . . ? C27 C26 C25 C24 1.1(10) . . . . ? C27 C28 C29 C24 2.2(10) . . . . ? C10 N4 C11 C14 179.1(5) . . . . ? C10 N4 C11 C12 -0.3(9) . . . . ? C10 C9 C8 C12 0.7(10) . . . . ? C24 N2 C7 O1 -7.7(9) . . . . ? C24 N2 C7 C4 171.3(5) . . . . ? C6 N3 C15 C16 87.7(7) . . . . ? C6 N3 C15 C20 -94.4(7) . . . . ? C6 C3 C2 C1 172.9(6) . . . . ? O8 C23 C22 C21 179.6(8) . . . . ? C3 N1 C4 C5 -1.6(8) . . . . ? C3 N1 C4 C7 179.5(5) . . . . ? C3 C2 C1 C5 -0.3(10) . . . . ? C14 N5 C42 C47 -110.3(6) . . . . ? C14 N5 C42 C43 74.2(7) . . . . ? C26 C27 C28 C29 -2.9(9) . . . . ? C11 N4 C10 C13 176.7(5) . . . . ? C11 N4 C10 C9 0.6(9) . . . . ? C11 C12 C8 C9 -0.4(10) . . . . ? C13 N6 C33 C34 63.3(7) . . . . ? C13 N6 C33 C38 -115.4(6) . . . . ? C13 C10 C9 C8 -176.3(6) . . . . ? C35 C34 C33 N6 -174.6(5) . . . . ? C35 C34 C33 C38 4.0(9) . . . . ? C35 C36 C37 C38 4.2(9) . . . . ? C51 S1 O16 Tb1 166.9(4) . . . . ? C51 S1 O16 Tb2 164.7(4) . . . . ? C34 C35 C36 C39 176.8(6) . . . . ? C34 C35 C36 C37 -2.8(9) . . . . ? C34 C33 C38 C37 -2.6(9) . . . . ? C28 C27 C26 C25 1.2(9) . . . . ? C33 N6 C13 O4 4.4(9) . . . . ? C33 N6 C13 C10 -177.8(5) . . . . ? C29 C24 C25 C26 -1.9(9) . . . . ? C42 N5 C14 O3 9.5(9) . . . . ? C42 N5 C14 C11 -170.4(5) . . . . ? C42 C47 C46 C45 0.6(9) . . . . ? C42 C43 C44 C45 -0.2(9) . . . . ? C16 C15 C20 C19 1.1(9) . . . . ? C15 N3 C6 O2 -1.6(9) . . . . ? C15 N3 C6 C3 172.8(5) . . . . ? C15 C16 C17 C18 0.6(11) . . . . ? C15 C20 C19 C18 -0.5(10) . . . . ? C39 C36 C37 C38 -175.5(6) . . . . ? C31 C30 C27 C26 176.4(6) . . . . ? C31 C30 C27 C28 -2.2(10) . . . . ? C9 C10 C13 O4 -7.6(9) . . . . ? C9 C10 C13 N6 174.4(6) . . . . ? C25 C24 C29 C28 0.3(9) . . . . ? C47 C42 C43 C44 -0.6(9) . . . . ? C40 C39 C36 C35 -8.4(10) . . . . ? C40 C39 C36 C37 171.3(6) . . . . ? C50 C49 C48 C45 -178.4(6) . . . . ? C48 C49 C50 O9 179.0(6) . . . . ? C48 C49 C50 O10 -0.2(10) . . . . ? C48 C45 C44 C43 -176.7(6) . . . . ? C48 C45 C46 C47 176.6(6) . . . . ? C43 C42 C47 C46 0.4(9) . . . . ? C36 C35 C34 C33 -1.2(9) . . . . ? C36 C39 C40 C41 178.6(6) . . . . ? C36 C37 C38 C33 -1.5(10) . . . . ? C4 N1 C3 C6 -172.7(5) . . . . ? C4 N1 C3 C2 2.5(9) . . . . ? C4 C5 C1 C2 1.2(10) . . . . ? C20 C19 C18 C17 -0.2(10) . . . . ? C20 C19 C18 C21 -177.1(6) . . . . ? C8 C12 C11 N4 0.2(9) . . . . ? C8 C12 C11 C14 -179.0(6) . . . . ? C44 C45 C48 C49 14.2(10) . . . . ? C44 C45 C46 C47 -1.4(9) . . . . ? C19 C18 C17 C16 0.1(11) . . . . ? C19 C18 C21 C22 173.8(8) . . . . ? C5 C4 C7 O1 0.8(9) . . . . ? C5 C4 C7 N2 -178.2(6) . . . . ? C46 C45 C48 C49 -163.7(6) . . . . ? C46 C45 C44 C43 1.2(9) . . . . ? C7 N2 C24 C29 -51.1(7) . . . . ? C7 N2 C24 C25 131.0(6) . . . . ? C7 C4 C5 C1 178.4(6) . . . . ? C18 C21 C22 C23 -178.0(7) . . . . ? C52 S1 O16 Tb1 63.9(5) . . . . ? C52 S1 O16 Tb2 61.7(5) . . . . ? C17 C16 C15 N3 176.7(6) . . . . ? C17 C16 C15 C20 -1.2(10) . . . . ? C17 C18 C21 C22 -2.9(13) . . . . ? C21 C18 C17 C16 176.8(7) . . . . ? Tb2 O12 C41 O11 -11.3(5) 1_554 . . . ? Tb2 O12 C41 C40 166.3(5) 1_554 . . . ? Tb2 O4 C13 N6 -118.4(12) 2_576 . . . ? Tb2 O4 C13 C10 63.9(15) 2_576 . . . ? Tb2 O11 C41 O12 13.0(6) 1_554 . . . ? Tb2 O11 C41 C40 -164.6(5) 1_554 . . . ? Tb2 C41 C40 C39 -41(2) 1_554 . . . ? 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 0.497 0.746 0.736 16.5 0.0 ? 2 0.503 0.254 0.264 16.5 0.0 ?