#------------------------------------------------------------------------------ #$Date: 2021-09-07 02:10:07 +0300 (Tue, 07 Sep 2021) $ #$Revision: 268987 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708223.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_7708223 loop_ _publ_author_name 'Qian, Junfeng' 'Lu, Huangjie' 'Zheng, Zhaofa' 'Xu, Miaomiao' 'Qian, Yuan' 'Zhang, Zhi-Hui' 'Wang, Jian-Qiang' 'He, Mingyang' 'Lin, Jian' _publ_section_title ; Achieving Colour Tuneable and White-Light Luminescence in a Large Family of Dual-Emission Lanthanide Coordination Polymers ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01618K _journal_year 2021 _chemical_formula_sum 'C33 Gd N6 O7' _chemical_formula_weight 749.64 _chemical_melting_point ? _chemical_name_common 'Gadolinium 2,2':6',2''-terpyridine-4'-carboxyli' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _audit_creation_method SHELXL-2014 _audit_update_record ; 2021-07-16 deposited with the CCDC. 2021-09-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.664(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.9185(5) _cell_length_b 37.0181(18) _cell_length_c 9.5210(5) _cell_measurement_reflns_used 9894 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 54.659 _cell_measurement_theta_min 4.599 _cell_volume 3011.3(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '0.5 wide w/ exposures' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_av_unetI/netI 0.0541 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 36753 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.506 _diffrn_reflns_theta_min 2.201 _exptl_absorpt_coefficient_mu 2.261 _exptl_absorpt_correction_T_max 0.873 _exptl_absorpt_correction_T_min 0.805 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SHELTXPREP _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.654 _exptl_crystal_description block _exptl_crystal_F_000 1440 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.111 _refine_diff_density_min -0.741 _refine_diff_density_rms 0.128 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 6928 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0596 _refine_ls_R_factor_gt 0.0378 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+5.2731P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0915 _refine_ls_wR_factor_ref 0.1017 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5336 _reflns_number_total 6928 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01618k2.cif _cod_data_source_block GdTPC1 _cod_depositor_comments ; The following automatic conversions were performed: data item '_chemical_melting_point' value 'N/a' was changed to '?' -- the value is undefined or not given. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7708223 _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. ; _shelxl_version_number 2014-3 _shelx_res_file ; TITL SAVE_a.res in P2(1)/c REM Old TITL SAVE in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.084, Rweak 0.004, Alpha 0.070, Orientation as input REM Formula found by SHELXT: C34 N4 O8 Gd CELL 0.71073 8.9185 37.0181 9.5210 90.000 106.664 90.000 ZERR 4.000 0.0005 0.0018 0.0005 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C N O GD UNIT 132 24 28 4 TEMP 0 L.S. 20 ACTA BOND $H LIST 6 FMAP 2 PLAN 20 WGHT 0.048000 5.273100 FVAR 0.27562 GD1 4 0.159929 0.570679 0.178722 11.00000 0.02274 0.02404 = 0.01458 -0.00162 0.00555 0.00083 O1 3 0.142295 0.532469 0.951715 11.00000 0.04249 0.03082 = 0.01766 0.00231 0.01073 0.00444 O2 3 0.061652 0.588904 0.921637 11.00000 0.05589 0.03199 = 0.01922 -0.00290 0.01119 0.00862 O3 3 0.318153 0.607451 0.385165 11.00000 0.04091 0.03225 = 0.02973 -0.00116 0.00193 -0.00544 O4 3 -0.086008 0.538864 0.106640 11.00000 0.02939 0.03524 = 0.04105 -0.00846 0.01074 -0.00591 O5 3 0.235044 0.634791 0.172134 11.00000 0.04746 0.03566 = 0.03054 -0.00191 0.00093 -0.01000 O6 3 0.409930 0.565333 0.157946 11.00000 0.03520 0.06645 = 0.07118 -0.01565 0.02526 0.00030 O7 3 0.637598 0.552608 0.135581 11.00000 0.05051 0.14549 = 0.12664 0.02696 0.05611 0.02752 N1 2 0.251772 0.511228 0.307678 11.00000 0.03069 0.03291 = 0.01806 -0.00214 0.00515 0.00543 N2 2 0.089283 0.558538 0.419698 11.00000 0.02289 0.02516 = 0.01558 -0.00078 0.00644 0.00112 N3 2 -0.049270 0.609629 0.230699 11.00000 0.03439 0.03438 = 0.02198 0.00611 0.01326 0.01004 N4 2 0.512839 0.734046 0.503489 11.00000 0.03538 0.03148 = 0.03456 -0.00484 0.00330 -0.00520 N5 2 0.238898 0.770945 0.184487 11.00000 0.04615 0.04584 = 0.04434 0.00520 0.00848 0.00338 N6 2 0.801569 0.674752 0.721371 11.00000 0.03649 0.04832 = 0.03087 0.00090 0.00569 0.00177 C1 1 0.323574 0.487128 0.241569 11.00000 0.03792 0.03628 = 0.03362 -0.00838 0.00724 0.01120 C2 1 0.165315 0.532307 0.511788 11.00000 0.02565 0.02353 = 0.02127 -0.00222 0.00614 -0.00136 C3 1 0.390334 0.455767 0.312564 11.00000 0.03896 0.03963 = 0.04093 -0.00615 0.01154 0.01116 C4 1 0.095547 0.559520 0.871969 11.00000 0.03514 0.03063 = 0.01657 -0.00202 0.00995 -0.00383 C5 1 0.087279 0.557803 0.711900 11.00000 0.02994 0.03089 = 0.01787 -0.00181 0.00715 -0.00501 C6 1 0.246513 0.505108 0.445475 11.00000 0.02939 0.02900 = 0.02054 -0.00251 0.00420 -0.00150 C7 1 0.004577 0.584308 0.617094 11.00000 0.03004 0.03212 = 0.02081 -0.00378 0.00909 -0.00271 C8 1 0.008045 0.583562 0.470950 11.00000 0.02919 0.02290 = 0.01966 -0.00243 0.00741 -0.00207 C9 1 0.166250 0.531051 0.658808 11.00000 0.03615 0.02751 = 0.02041 -0.00245 0.00952 -0.00217 C10 1 0.388567 0.449043 0.455551 11.00000 0.04140 0.03173 = 0.04194 -0.00025 0.00406 0.00903 C11 1 0.325719 0.702444 0.309164 11.00000 0.03959 0.03404 = 0.03392 -0.00458 0.00989 -0.00729 C12 1 0.382962 0.669527 0.375309 11.00000 0.03229 0.02726 = 0.02946 -0.00448 0.00760 -0.00282 C13 1 0.504591 0.669150 0.504873 11.00000 0.02827 0.03469 = 0.03365 -0.00841 0.00900 -0.00310 C14 1 -0.074715 0.611036 0.363418 11.00000 0.03139 0.02649 = 0.02287 0.00176 0.00809 0.00099 C15 1 0.315486 0.474048 0.524179 11.00000 0.03509 0.02653 = 0.03421 0.00499 0.00480 0.00464 C16 1 -0.249168 0.661691 0.288224 11.00000 0.06588 0.05185 = 0.05507 0.01651 0.03290 0.02751 C17 1 0.568601 0.702122 0.561200 11.00000 0.03008 0.03435 = 0.02342 0.00303 0.00235 -0.00263 C18 1 0.307628 0.635116 0.305719 11.00000 0.03098 0.03175 = 0.02722 -0.00637 0.00613 -0.00515 C19 1 0.335357 0.770534 0.319262 11.00000 0.03429 0.03290 = 0.04850 0.00601 0.00973 0.00192 C20 1 0.739793 0.735443 0.775454 11.00000 0.04911 0.04825 = 0.04800 -0.01241 -0.00139 -0.01228 C21 1 -0.124974 0.633110 0.125564 11.00000 0.04762 0.04880 = 0.03840 0.01578 0.01674 0.01837 C22 1 -0.173541 0.636767 0.396296 11.00000 0.05458 0.04297 = 0.04102 0.00877 0.02465 0.02054 C23 1 0.973906 0.707341 0.920262 11.00000 0.05133 0.08017 = 0.03648 0.00432 0.00121 -0.01011 C24 1 -0.225284 0.659494 0.149689 11.00000 0.06114 0.06267 = 0.05233 0.03077 0.03131 0.03536 C25 1 0.392723 0.734196 0.381105 11.00000 0.03358 0.03453 = 0.03465 -0.00093 0.00599 -0.00328 C26 1 0.191554 0.803775 0.125063 11.00000 0.04830 0.05233 = 0.06056 0.01994 0.02313 0.01358 C27 1 0.385696 0.801318 0.404691 11.00000 0.04971 0.03381 = 0.06840 -0.00254 0.00928 -0.00044 C28 1 0.933254 0.676885 0.833205 11.00000 0.04143 0.07120 = 0.03130 0.00500 0.00807 -0.00599 C29 1 0.875593 0.737123 0.894055 11.00000 0.06261 0.06868 = 0.05553 -0.01344 -0.00574 -0.01535 C30 1 0.710556 0.704041 0.693760 11.00000 0.03664 0.03796 = 0.03125 -0.00078 0.00736 -0.00459 C31 1 0.336992 0.834639 0.339626 11.00000 0.06110 0.03368 = 0.09441 0.00291 0.01664 0.00473 C32 1 0.240698 0.835791 0.197662 11.00000 0.05687 0.05101 = 0.08539 0.01947 0.02816 0.01394 C33 1 0.515450 0.567342 0.100223 11.00000 0.04413 0.08798 = 0.08039 0.02294 0.03282 0.01528 HKLF 4 REM SAVE_a.res in P2(1)/c REM R1 = 0.0378 for 5336 Fo > 4sig(Fo) and 0.0596 for all 6928 data REM 424 parameters refined using 0 restraints END WGHT 0.0369 6.6171 REM Highest difference peak 1.111, deepest hole -0.741, 1-sigma level 0.128 Q1 1 0.4740 0.4289 0.5341 11.00000 0.05 1.11 Q2 1 0.2252 0.5131 0.7159 11.00000 0.05 0.87 Q3 1 0.3464 0.4942 0.1389 11.00000 0.05 0.81 Q4 1 -0.1048 0.5167 0.0663 11.00000 0.05 0.80 Q5 1 0.1080 0.8080 0.0233 11.00000 0.05 0.75 Q6 1 0.4580 0.4406 0.2541 11.00000 0.05 0.73 Q7 1 0.5535 0.6465 0.5680 11.00000 0.05 0.70 Q8 1 -0.2003 0.6367 0.4837 11.00000 0.05 0.70 Q9 1 -0.0932 0.6297 0.0360 11.00000 0.05 0.66 Q10 1 -0.0507 0.6020 0.6532 11.00000 0.05 0.64 Q11 1 -0.1787 0.5439 0.1200 11.00000 0.05 0.59 Q12 1 1.0142 0.6563 0.8635 11.00000 0.05 0.57 Q13 1 0.4515 0.7978 0.5002 11.00000 0.05 0.57 Q14 1 -0.2767 0.6801 0.0938 11.00000 0.05 0.56 Q15 1 0.6187 0.5716 0.0496 11.00000 0.05 0.56 Q16 1 0.3671 0.8560 0.4387 11.00000 0.05 0.56 Q17 1 1.0773 0.7079 1.0115 11.00000 0.05 0.56 Q18 1 0.3141 0.4693 0.6382 11.00000 0.05 0.55 Q19 1 0.2396 0.7108 0.2193 11.00000 0.05 0.55 Q20 1 0.1954 0.5421 0.2762 11.00000 0.05 0.54 ; _shelx_res_checksum 69692 _shelx_hkl_file ; -1 0 0 2527.95 118.79 -1 0 0 2544.25 117.59 1 0 0 2419.46 117.49 1 0 0 2480.25 118.69 -2 0 0 2560.64 118.39 -2 0 0 2407.56 120.59 2 0 0 2384.16 120.39 2 0 0 2544.85 118.19 3 0 0 1643.84 81.69 -3 0 0 1648.34 81.99 -3 0 0 1667.63 85.49 3 0 0 1734.93 85.39 3 0 0 1642.84 81.49 4 0 0 1310.57 66.79 -4 0 0 1393.66 72.59 4 0 0 1272.97 66.79 -4 0 0 1361.86 67.59 4 0 0 1287.67 71.29 5 0 0 75.49 9.10 5 0 0 87.69 9.90 -5 0 0 80.39 10.60 -5 0 0 96.89 14.90 6 0 0 966.90 53.39 6 0 0 1001.50 53.39 -6 0 0 988.00 54.19 -6 0 0 957.30 60.69 7 0 0 189.18 17.70 7 0 0 224.18 19.30 -7 0 0 192.88 18.20 -7 0 0 267.67 27.40 -8 0 0 -2.10 7.60 -8 0 0 2.50 12.10 8 0 0 -1.70 9.10 -9 0 0 565.04 49.60 9 0 0 470.95 35.20 9 0 0 508.45 34.30 -10 0 0 103.19 25.00 10 0 0 11.00 12.20 -11 0 0 18.90 24.10 1 -1 0 1453.85 70.59 1 -1 0 1360.86 69.59 -1 -1 0 1437.66 68.69 -1 -1 0 1413.26 70.29 1 -1 0 1440.16 69.89 -1 1 0 1526.85 70.79 1 1 0 1575.14 68.79 -1 1 0 1413.76 69.59 -1 1 0 1484.55 69.99 2 -1 0 65.19 6.60 -2 -1 0 60.59 4.70 2 -1 0 55.99 5.10 2 -1 0 40.60 4.80 -2 -1 0 59.29 6.30 2 1 0 52.59 6.90 -2 1 0 54.49 7.10 -2 1 0 62.39 5.60 2 1 0 42.50 4.20 -3 -1 0 17.00 5.10 3 -1 0 9.50 4.20 3 -1 0 15.30 3.40 -3 -1 0 11.10 3.00 3 -1 0 13.30 3.50 3 1 0 13.20 4.50 -3 1 0 16.80 4.90 3 1 0 17.10 3.40 -3 1 0 11.10 3.70 4 -1 0 153.08 15.30 -4 -1 0 170.68 15.70 4 -1 0 145.09 12.20 -4 -1 0 159.08 12.00 4 -1 0 165.98 12.80 -4 1 0 160.48 15.60 4 1 0 146.99 11.60 -4 1 0 163.38 13.10 -5 -1 0 834.52 47.80 5 -1 0 888.31 53.79 5 -1 0 953.50 49.20 -5 -1 0 903.61 54.29 5 -1 0 961.00 49.20 5 1 0 825.02 47.30 -5 1 0 854.31 49.20 -5 1 0 986.90 55.49 -6 -1 0 2.50 7.00 6 -1 0 0.30 5.70 6 -1 0 3.50 5.30 -6 -1 0 9.60 5.20 -6 1 0 3.30 5.40 -6 1 0 -7.10 7.30 6 1 0 16.80 6.20 -7 -1 0 55.79 14.30 -7 -1 0 41.10 8.60 7 -1 0 45.40 11.00 7 -1 0 51.49 9.50 -7 1 0 30.30 12.80 -7 1 0 35.20 9.50 7 1 0 58.49 10.60 8 -1 0 80.89 13.90 -8 -1 0 111.49 22.70 8 -1 0 78.99 14.40 8 1 0 89.79 13.90 -8 1 0 94.99 15.00 -8 1 0 114.49 21.20 8 1 0 107.09 14.00 -9 -1 0 -0.20 16.70 9 -1 0 44.60 13.70 9 1 0 0.80 10.40 -9 1 0 39.40 18.10 9 1 0 1.70 9.50 10 -1 0 12.00 12.90 -10 -1 0 20.30 19.80 -10 1 0 -28.70 17.10 10 1 0 4.70 11.60 10 1 0 17.50 14.10 -11 -1 0 49.50 25.50 -11 1 0 55.79 30.60 1 -2 0 2514.85 124.19 1 -2 0 2613.64 124.09 1 -2 0 2594.34 124.59 -1 2 0 2783.62 124.49 -1 2 0 2639.14 124.09 -1 2 0 2515.85 124.59 2 -2 0 10.30 2.90 2 -2 0 7.50 2.70 2 -2 0 13.30 3.60 -2 -2 0 13.00 2.00 -2 -2 0 7.70 2.90 -2 2 0 14.00 3.80 -2 2 0 26.70 4.30 2 2 0 11.80 2.00 3 -2 0 1052.39 52.89 3 -2 0 969.90 52.69 -3 -2 0 1049.59 50.99 3 -2 0 999.70 55.39 -3 -2 0 1099.29 55.69 3 2 0 990.00 50.69 -3 2 0 1029.60 53.49 -3 2 0 1031.30 55.79 4 -2 0 1397.76 75.89 -4 -2 0 1482.45 74.49 4 -2 0 1579.74 80.89 -4 -2 0 1591.94 80.89 4 -2 0 1554.54 76.69 -4 2 0 1509.65 80.79 4 2 0 1425.96 74.09 -4 2 0 1517.35 77.29 -5 -2 0 14.10 4.40 -5 -2 0 16.90 7.10 5 -2 0 -5.00 7.00 5 -2 0 24.90 6.70 5 -2 0 20.80 5.90 5 2 0 18.40 5.00 -5 2 0 6.20 5.10 -5 2 0 7.10 6.30 6 -2 0 367.06 25.20 6 -2 0 365.56 25.70 -6 -2 0 357.36 30.20 6 -2 0 359.76 30.40 -6 -2 0 356.46 23.50 6 2 0 338.37 22.90 -6 2 0 374.76 31.10 -6 2 0 384.16 26.50 -7 -2 0 310.07 29.30 -7 -2 0 265.47 20.30 7 -2 0 302.37 24.10 7 -2 0 262.57 22.20 -7 2 0 270.57 23.00 -7 2 0 290.87 29.30 7 2 0 303.57 20.80 7 2 0 294.07 21.30 8 -2 0 9.40 11.30 -8 -2 0 15.60 12.40 8 -2 0 10.80 9.30 8 2 0 15.50 8.20 -8 2 0 10.60 8.50 8 2 0 29.20 8.90 -8 2 0 17.30 12.30 -9 -2 0 255.67 35.10 9 -2 0 205.88 23.30 9 -2 0 220.38 23.70 9 2 0 160.08 18.30 -9 2 0 262.27 36.90 9 2 0 210.38 20.60 -10 -2 0 99.39 28.80 10 2 0 94.69 15.20 -10 2 0 95.89 26.00 -11 -2 0 22.50 26.80 -11 2 0 18.10 23.50 1 -3 0 3732.33 178.18 1 -3 0 3533.25 177.78 -1 -3 0 3808.52 175.78 1 -3 0 3731.03 178.18 -1 3 0 3920.41 178.48 1 3 0 3739.33 175.78 -1 3 0 3789.52 178.38 -1 3 0 3773.32 177.88 -2 -3 0 6998.20 323.77 2 -3 0 6562.84 324.17 2 -3 0 6660.03 323.17 2 -3 0 6856.01 322.87 -2 -3 0 6882.81 319.87 -2 3 0 7085.49 323.67 -2 3 0 6856.31 322.77 -2 3 0 7351.96 324.87 2 3 0 6300.57 319.77 3 -3 0 43.30 6.30 3 -3 0 42.40 6.60 -3 -3 0 37.90 7.10 3 -3 0 47.40 8.30 -3 -3 0 38.70 4.10 3 3 0 47.50 4.40 -3 3 0 44.70 6.80 -3 3 0 43.80 7.80 4 -3 0 1254.27 64.69 -4 -3 0 1146.69 63.29 4 -3 0 1203.48 60.49 -4 -3 0 1185.08 57.19 4 -3 0 1031.00 59.39 -4 3 0 1064.49 60.59 4 3 0 1061.29 56.59 4 3 0 1135.49 56.89 -4 3 0 1273.37 64.99 5 -3 0 1041.70 54.39 5 -3 0 956.60 58.59 -5 -3 0 961.50 58.29 5 -3 0 954.00 53.99 -5 -3 0 1007.60 50.99 5 3 0 943.61 50.49 5 3 0 999.20 50.69 -5 3 0 958.20 54.89 -5 3 0 1060.69 59.79 -6 -3 0 377.06 24.80 -6 -3 0 426.26 33.90 6 -3 0 459.35 34.60 6 -3 0 450.05 28.60 6 -3 0 426.36 28.80 6 3 0 408.36 25.00 -6 3 0 457.15 34.80 6 3 0 396.16 25.00 -6 3 0 432.46 29.50 7 -3 0 557.34 34.20 -7 -3 0 491.75 29.70 -7 -3 0 527.65 40.60 7 -3 0 467.55 33.50 -7 3 0 550.54 41.30 7 3 0 497.95 30.10 -7 3 0 496.05 34.30 7 3 0 459.95 29.50 -8 -3 0 826.92 59.79 8 -3 0 900.91 53.29 8 -3 0 883.21 52.09 -8 3 0 854.31 52.69 -8 3 0 797.32 59.59 8 3 0 855.21 47.30 8 3 0 861.01 47.20 -9 -3 0 48.60 21.50 9 -3 0 17.00 16.40 9 -3 0 21.30 12.40 9 3 0 48.30 10.10 9 3 0 43.20 10.70 -9 3 0 52.19 18.10 -10 -3 0 105.29 26.90 10 3 0 94.79 12.80 -10 3 0 96.59 27.40 -11 -3 0 145.19 34.70 -11 3 0 234.48 39.80 0 -4 0 16.30 2.30 0 -4 0 11.80 2.10 0 -4 0 12.10 2.30 0 4 0 7.20 1.90 0 4 0 13.40 2.30 0 4 0 12.20 2.00 -1 -4 0 1146.49 53.39 1 -4 0 1092.59 55.69 1 -4 0 1071.79 55.29 -1 -4 0 1130.89 53.39 1 -4 0 1123.09 55.59 1 4 0 1104.19 53.29 -1 4 0 1154.18 55.79 -1 4 0 1108.79 55.89 -1 4 0 1091.59 55.39 2 -4 0 124.59 9.60 2 -4 0 106.09 9.20 2 -4 0 104.19 9.60 -2 -4 0 112.39 6.30 2 4 0 99.09 6.30 -2 4 0 122.69 9.30 -2 4 0 122.09 10.10 -2 4 0 119.29 9.80 3 -4 0 19.40 5.80 3 -4 0 11.90 3.80 -3 -4 0 12.70 5.20 -3 -4 0 20.30 2.90 3 -4 0 26.60 5.40 3 4 0 20.50 2.90 -3 4 0 19.20 5.60 -3 4 0 20.50 5.20 4 -4 0 4.00 3.70 4 -4 0 0.70 5.00 4 -4 0 14.50 5.10 -4 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163.28 33.70 -7 -13 11 75.19 37.80 -7 13 11 11.20 27.00 -7 13 11 145.79 29.80 -6 -13 11 429.56 55.79 -6 13 11 421.26 42.90 -6 13 11 373.76 52.49 -5 -13 11 161.18 35.90 -5 13 11 40.70 27.90 -5 13 11 113.79 31.50 -5 13 11 153.18 24.50 -4 -13 11 108.49 31.10 -4 13 11 108.99 30.20 -4 13 11 85.39 18.90 -3 -13 11 252.37 43.10 -3 13 11 265.27 43.10 -2 -13 11 171.48 34.80 -2 13 11 104.19 29.60 -1 -13 11 66.79 26.10 -1 13 11 25.30 24.70 0 -13 11 287.97 43.20 0 13 11 259.67 40.80 1 -13 11 148.49 36.40 1 13 11 182.28 34.70 -6 -14 11 -13.60 23.10 -6 14 11 35.10 24.10 -6 14 11 12.00 19.40 -5 -14 11 37.80 23.80 -5 14 11 27.50 18.10 -5 14 11 9.90 28.50 -5 14 11 30.40 24.50 -4 -14 11 20.20 25.20 -4 14 11 44.00 26.40 -4 14 11 42.90 16.20 -4 14 11 15.50 21.10 -3 -14 11 12.40 21.80 -3 14 11 -13.20 16.20 -3 14 11 1.80 12.30 -3 14 11 39.70 25.30 -2 -14 11 -11.40 20.70 -2 14 11 -4.90 7.90 -2 14 11 -2.20 9.30 -2 14 11 -2.60 22.00 -1 -14 11 2.70 22.10 -1 14 11 1.50 22.10 0 -14 11 -5.00 26.30 0 14 11 10.90 24.00 -6 -15 11 315.67 48.10 -6 15 11 334.67 38.30 -6 15 11 318.67 49.00 -5 -15 11 219.08 38.20 -5 15 11 128.09 23.10 -5 15 11 164.68 33.60 -4 -15 11 2.80 24.80 -4 15 11 28.00 23.60 -4 15 11 23.50 25.20 -4 15 11 2.10 15.00 -2 -15 11 107.19 32.60 -2 15 11 145.29 33.10 -1 -15 11 -2.20 25.40 -1 15 11 13.90 24.10 0 -15 11 385.96 51.69 0 15 11 345.17 46.60 -6 -16 11 -14.10 25.20 -6 16 11 1.20 23.80 -6 16 11 -8.10 20.10 -5 -16 11 119.49 35.00 -5 16 11 122.59 23.30 -5 16 11 92.99 29.20 -4 -16 11 199.08 39.90 -4 16 11 231.58 38.50 -3 -16 11 16.70 26.00 -3 16 11 -16.10 11.00 -3 16 11 9.90 23.60 -2 -16 11 157.48 37.00 -2 16 11 219.48 38.80 -1 -16 11 180.58 36.80 -1 16 11 226.38 36.80 0 -16 11 17.50 24.30 0 16 11 42.20 27.20 -6 -17 11 58.79 29.00 -6 17 11 82.09 24.30 -6 17 11 110.89 33.70 -5 -17 11 -11.70 23.70 -5 17 11 -8.50 26.20 -5 17 11 -13.60 16.50 -4 -17 11 76.09 32.20 -4 17 11 104.99 29.60 -3 -17 11 92.49 29.60 -3 17 11 100.09 30.10 -2 -17 11 111.89 31.20 -2 17 11 120.49 32.10 -1 -17 11 20.70 25.70 -1 17 11 2.40 24.30 0 -17 11 33.90 27.30 0 17 11 62.99 27.90 -5 -18 11 266.67 45.80 -5 18 11 369.16 37.20 -5 18 11 474.45 52.99 -4 -18 11 441.66 56.69 -4 18 11 330.67 48.10 -3 -18 11 -10.10 23.20 -3 18 11 -7.30 25.20 -3 18 11 -2.40 8.60 -2 -18 11 267.57 46.60 -2 18 11 249.18 41.60 -1 -18 11 379.46 55.29 -1 18 11 456.55 51.19 -5 -19 11 37.80 25.80 -5 19 11 -6.10 17.60 -5 19 11 84.49 29.40 -4 -19 11 40.80 30.20 -4 19 11 6.70 26.80 -4 19 11 3.90 14.00 -3 -19 11 71.89 31.60 -3 19 11 20.00 25.40 -2 -19 11 20.80 26.40 -2 19 11 51.39 28.70 -1 -19 11 7.20 27.10 -1 19 11 2.80 26.00 -5 -20 11 93.89 33.40 -5 20 11 166.38 36.90 -5 20 11 30.80 18.60 -4 -20 11 177.58 38.20 -4 20 11 147.29 35.20 -3 -20 11 0.50 23.50 -3 20 11 26.90 26.70 -2 -20 11 85.09 32.80 -2 20 11 73.49 28.10 -1 -20 11 99.59 37.90 -1 20 11 194.08 37.30 -4 -21 11 97.79 35.70 -4 21 11 134.59 33.90 -3 -21 11 463.25 57.99 -3 21 11 328.77 47.20 -2 -21 11 76.69 31.50 -2 21 11 128.79 31.60 -3 22 11 -20.50 23.60 -5 0 12 186.08 39.90 -4 0 12 598.14 64.09 -3 0 12 99.49 33.40 -2 0 12 247.58 43.00 -1 0 12 383.66 52.39 -5 -1 12 -3.20 24.80 -5 1 12 41.90 31.20 -4 -1 12 -0.10 24.50 -4 1 12 47.30 28.40 -3 -1 12 50.19 27.90 -3 1 12 76.39 33.00 -2 -1 12 55.29 31.20 -2 1 12 101.39 33.20 -1 -1 12 -15.60 23.90 -1 1 12 -0.80 24.90 -5 -2 12 31.40 26.80 -5 2 12 76.59 30.70 -4 -2 12 144.29 36.10 -4 2 12 139.99 34.40 -3 -2 12 19.20 28.60 -3 2 12 65.39 28.90 -2 -2 12 -3.20 23.30 -2 2 12 20.70 24.60 -1 -2 12 116.19 33.60 -1 2 12 167.08 38.60 -5 -3 12 253.37 43.40 -5 3 12 287.37 45.40 -4 -3 12 21.00 27.30 -4 3 12 15.70 27.80 -3 -3 12 439.56 55.79 -3 3 12 428.36 56.69 -2 -3 12 330.27 48.80 -2 3 12 292.07 46.20 -1 -3 12 35.40 25.20 -1 3 12 14.80 27.40 -5 -4 12 -30.80 27.70 -5 4 12 17.30 27.10 -4 -4 12 33.30 27.40 -4 4 12 26.40 25.90 -3 -4 12 13.60 24.00 -3 4 12 -30.30 22.30 -2 -4 12 0.80 26.00 -2 4 12 20.70 24.10 -1 -4 12 4.80 28.60 -1 4 12 26.30 25.40 -5 -5 12 173.78 42.50 -5 5 12 185.38 30.60 -5 5 12 244.88 41.40 -4 -5 12 39.40 27.80 -4 5 12 12.40 27.70 -3 -5 12 246.48 43.20 -3 5 12 270.27 45.40 -2 -5 12 116.09 35.70 -2 5 12 150.18 36.40 -1 -5 12 17.70 28.60 -1 5 12 -3.40 28.30 -5 -6 12 155.98 38.90 -5 6 12 153.88 28.50 -5 6 12 81.89 31.30 -4 -6 12 258.67 46.90 -4 6 12 350.56 49.40 -3 -6 12 134.49 33.00 -3 6 12 165.48 34.90 -2 -6 12 28.60 26.80 -2 6 12 29.60 30.10 -1 -6 12 238.18 42.40 -1 6 12 259.87 45.70 -5 -7 12 6.20 27.30 -5 7 12 37.20 29.50 -5 7 12 -23.60 20.10 -4 -7 12 -1.00 27.00 -4 7 12 -7.50 28.50 -4 7 12 5.00 18.20 -3 -7 12 -7.50 23.70 -3 7 12 -8.40 23.00 -2 -7 12 15.40 25.50 -2 7 12 9.10 24.30 -5 -8 12 126.29 34.20 -5 8 12 114.49 33.10 -5 8 12 139.99 28.70 -4 -8 12 348.97 49.60 -4 8 12 357.46 50.99 -4 8 12 322.17 37.80 -3 -8 12 52.59 29.60 -3 8 12 88.99 22.30 -3 8 12 81.29 32.50 -2 -8 12 68.79 31.20 -2 8 12 50.29 28.60 -4 -9 12 45.10 30.60 -4 9 12 -25.40 25.60 -4 9 12 -11.20 19.40 -3 -9 12 191.58 40.00 -3 9 12 151.48 35.20 -2 -9 12 148.59 36.60 -2 9 12 150.68 36.70 -4 -10 12 17.40 28.80 -4 10 12 1.50 24.90 -4 10 12 3.30 18.80 -3 -10 12 -0.20 26.30 -3 10 12 2.60 16.50 -3 10 12 35.80 26.60 -2 -10 12 4.00 26.00 -2 10 12 -10.20 26.60 -2 10 12 -2.20 15.10 -4 -11 12 -21.00 24.40 -4 11 12 52.89 29.80 -3 -11 12 199.68 40.90 -3 11 12 234.18 41.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 17680 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.15993(2) 0.57068(2) 0.17872(2) 0.02041(8) Uani 1 1 d . . . . . O1 O 0.1423(4) 0.53247(8) 0.9517(3) 0.0299(7) Uani 1 1 d . . . . . O2 O 0.0617(4) 0.58890(9) 0.9216(3) 0.0356(8) Uani 1 1 d . . . . . O3 O 0.3182(4) 0.60745(9) 0.3852(4) 0.0360(8) Uani 1 1 d . . . . . O4 O -0.0860(4) 0.53886(9) 0.1066(4) 0.0351(8) Uani 1 1 d . . . . . O5 O 0.2350(4) 0.63479(9) 0.1721(4) 0.0400(9) Uani 1 1 d . . . . . O6 O 0.4099(5) 0.56533(11) 0.1579(5) 0.0555(11) Uani 1 1 d . . . . . O7 O 0.6376(6) 0.5526(2) 0.1356(7) 0.101(2) Uani 1 1 d . . . . . N1 N 0.2518(4) 0.51123(10) 0.3077(4) 0.0276(8) Uani 1 1 d . . . . . N2 N 0.0893(4) 0.55854(10) 0.4197(4) 0.0210(7) Uani 1 1 d . . . . . N3 N -0.0493(5) 0.60963(10) 0.2307(4) 0.0292(9) Uani 1 1 d . . . . . N4 N 0.5128(5) 0.73405(11) 0.5035(5) 0.0352(10) Uani 1 1 d . . . . . N5 N 0.2389(6) 0.77095(13) 0.1845(5) 0.0464(12) Uani 1 1 d . . . . . N6 N 0.8016(5) 0.67475(12) 0.7214(5) 0.0394(10) Uani 1 1 d . . . . . C1 C 0.3236(6) 0.48713(14) 0.2416(6) 0.0366(12) Uani 1 1 d . . . . . C2 C 0.1653(5) 0.53231(11) 0.5118(5) 0.0236(9) Uani 1 1 d . . . . . C3 C 0.3903(6) 0.45577(15) 0.3126(6) 0.0398(13) Uani 1 1 d . . . . . C4 C 0.0955(6) 0.55952(13) 0.8720(5) 0.0269(10) Uani 1 1 d . . . . . C5 C 0.0873(5) 0.55780(13) 0.7119(5) 0.0262(10) Uani 1 1 d . . . . . C6 C 0.2465(5) 0.50511(12) 0.4455(5) 0.0269(10) Uani 1 1 d . . . . . C7 C 0.0046(5) 0.58431(13) 0.6171(5) 0.0273(10) Uani 1 1 d . . . . . C8 C 0.0080(5) 0.58356(12) 0.4710(5) 0.0238(9) Uani 1 1 d . . . . . C9 C 0.1662(5) 0.53105(12) 0.6588(5) 0.0277(10) Uani 1 1 d . . . . . C10 C 0.3886(6) 0.44904(13) 0.4556(6) 0.0400(13) Uani 1 1 d . . . . . C11 C 0.3257(6) 0.70244(14) 0.3092(5) 0.0360(12) Uani 1 1 d . . . . . C12 C 0.3830(6) 0.66953(12) 0.3753(5) 0.0299(10) Uani 1 1 d . . . . . C13 C 0.5046(6) 0.66915(13) 0.5049(6) 0.0322(11) Uani 1 1 d . . . . . C14 C -0.0747(5) 0.61104(12) 0.3634(5) 0.0269(10) Uani 1 1 d . . . . . C15 C 0.3155(6) 0.47405(13) 0.5242(5) 0.0330(11) Uani 1 1 d . . . . . C16 C -0.2492(8) 0.66169(16) 0.2882(7) 0.0544(16) Uani 1 1 d . . . . . C17 C 0.5686(5) 0.70212(13) 0.5612(5) 0.0304(11) Uani 1 1 d . . . . . C18 C 0.3076(5) 0.63512(13) 0.3057(5) 0.0304(11) Uani 1 1 d . . . . . C19 C 0.3354(6) 0.77053(14) 0.3193(6) 0.0390(12) Uani 1 1 d . . . . . C20 C 0.7398(7) 0.73544(16) 0.7755(7) 0.0516(16) Uani 1 1 d . . . . . C21 C -0.1250(7) 0.63311(15) 0.1256(6) 0.0440(13) Uani 1 1 d . . . . . C22 C -0.1735(7) 0.63677(15) 0.3963(6) 0.0439(14) Uani 1 1 d . . . . . C23 C 0.9739(8) 0.7073(2) 0.9203(7) 0.0584(17) Uani 1 1 d . . . . . C24 C -0.2253(7) 0.65949(17) 0.1497(7) 0.0556(17) Uani 1 1 d . . . . . C25 C 0.3927(6) 0.73420(13) 0.3811(6) 0.0350(11) Uani 1 1 d . . . . . C26 C 0.1916(7) 0.80378(17) 0.1251(7) 0.0522(16) Uani 1 1 d . . . . . C27 C 0.3857(7) 0.80132(15) 0.4047(8) 0.0522(16) Uani 1 1 d . . . . . C28 C 0.9333(7) 0.67689(18) 0.8332(6) 0.0485(15) Uani 1 1 d . . . . . C29 C 0.8756(8) 0.7371(2) 0.8941(8) 0.067(2) Uani 1 1 d . . . . . C30 C 0.7106(6) 0.70404(14) 0.6938(6) 0.0358(12) Uani 1 1 d . . . . . C31 C 0.3370(8) 0.83464(17) 0.3396(9) 0.064(2) Uani 1 1 d . . . . . C32 C 0.2407(8) 0.83579(18) 0.1977(9) 0.0628(19) Uani 1 1 d . . . . . C33 C 0.5155(8) 0.5673(2) 0.1002(9) 0.068(2) Uani 1 1 d . . . . . 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 Gd1 0.02274(12) 0.02404(12) 0.01458(12) -0.00162(9) 0.00555(8) 0.00083(9) O1 0.0425(19) 0.0308(17) 0.0177(16) 0.0023(13) 0.0107(14) 0.0044(14) O2 0.056(2) 0.0320(18) 0.0192(17) -0.0029(14) 0.0112(16) 0.0086(16) O3 0.041(2) 0.0322(18) 0.0297(19) -0.0012(15) 0.0019(15) -0.0054(15) O4 0.0294(18) 0.0352(18) 0.041(2) -0.0085(16) 0.0107(15) -0.0059(14) O5 0.047(2) 0.0357(19) 0.0305(19) -0.0019(15) 0.0009(16) -0.0100(16) O6 0.035(2) 0.066(3) 0.071(3) -0.016(2) 0.025(2) 0.0003(19) O7 0.051(3) 0.145(6) 0.127(5) 0.027(5) 0.056(3) 0.028(3) N1 0.031(2) 0.033(2) 0.0181(19) -0.0021(16) 0.0052(16) 0.0054(17) N2 0.0229(18) 0.0252(17) 0.0156(17) -0.0008(14) 0.0064(15) 0.0011(14) N3 0.034(2) 0.034(2) 0.022(2) 0.0061(17) 0.0133(17) 0.0100(17) N4 0.035(2) 0.031(2) 0.035(2) -0.0048(18) 0.0033(19) -0.0052(18) N5 0.046(3) 0.046(3) 0.044(3) 0.005(2) 0.008(2) 0.003(2) N6 0.036(2) 0.048(3) 0.031(2) 0.001(2) 0.0057(19) 0.002(2) C1 0.038(3) 0.036(3) 0.034(3) -0.008(2) 0.007(2) 0.011(2) C2 0.026(2) 0.024(2) 0.021(2) -0.0022(18) 0.0061(18) -0.0014(17) C3 0.039(3) 0.040(3) 0.041(3) -0.006(2) 0.012(2) 0.011(2) C4 0.035(3) 0.031(2) 0.017(2) -0.0020(19) 0.0099(19) -0.004(2) C5 0.030(2) 0.031(2) 0.018(2) -0.0018(19) 0.0072(19) -0.0050(19) C6 0.029(2) 0.029(2) 0.021(2) -0.0025(19) 0.0042(19) -0.0015(19) C7 0.030(2) 0.032(2) 0.021(2) -0.0038(19) 0.0091(19) -0.0027(19) C8 0.029(2) 0.023(2) 0.020(2) -0.0024(18) 0.0074(18) -0.0021(18) C9 0.036(3) 0.028(2) 0.020(2) -0.0024(18) 0.010(2) -0.0022(19) C10 0.041(3) 0.032(3) 0.042(3) 0.000(2) 0.004(2) 0.009(2) C11 0.040(3) 0.034(3) 0.034(3) -0.005(2) 0.010(2) -0.007(2) C12 0.032(2) 0.027(2) 0.029(3) -0.004(2) 0.008(2) -0.0028(19) C13 0.028(2) 0.035(3) 0.034(3) -0.008(2) 0.009(2) -0.003(2) C14 0.031(2) 0.026(2) 0.023(2) 0.0018(19) 0.008(2) 0.0010(19) C15 0.035(3) 0.027(2) 0.034(3) 0.005(2) 0.005(2) 0.005(2) C16 0.066(4) 0.052(4) 0.055(4) 0.017(3) 0.033(3) 0.028(3) C17 0.030(3) 0.034(3) 0.023(2) 0.003(2) 0.002(2) -0.003(2) C18 0.031(3) 0.032(3) 0.027(3) -0.006(2) 0.006(2) -0.0052(19) C19 0.034(3) 0.033(3) 0.049(3) 0.006(2) 0.010(2) 0.002(2) C20 0.049(3) 0.048(3) 0.048(4) -0.012(3) -0.001(3) -0.012(3) C21 0.048(3) 0.049(3) 0.038(3) 0.016(3) 0.017(3) 0.018(3) C22 0.055(3) 0.043(3) 0.041(3) 0.009(3) 0.025(3) 0.021(3) C23 0.051(4) 0.080(5) 0.036(3) 0.004(3) 0.001(3) -0.010(3) C24 0.061(4) 0.063(4) 0.052(4) 0.031(3) 0.031(3) 0.035(3) C25 0.034(3) 0.035(3) 0.035(3) -0.001(2) 0.006(2) -0.003(2) C26 0.048(3) 0.052(4) 0.061(4) 0.020(3) 0.023(3) 0.014(3) C27 0.050(3) 0.034(3) 0.068(4) -0.003(3) 0.009(3) 0.000(3) C28 0.041(3) 0.071(4) 0.031(3) 0.005(3) 0.008(2) -0.006(3) C29 0.063(4) 0.069(5) 0.056(4) -0.013(4) -0.006(3) -0.015(4) C30 0.037(3) 0.038(3) 0.031(3) -0.001(2) 0.007(2) -0.005(2) C31 0.061(4) 0.034(3) 0.094(6) 0.003(3) 0.017(4) 0.005(3) C32 0.057(4) 0.051(4) 0.085(5) 0.019(4) 0.028(4) 0.014(3) C33 0.044(4) 0.088(5) 0.080(5) 0.023(4) 0.033(4) 0.015(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' 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' Gd Gd -0.1653 3.9035 '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 O6 Gd1 O4 139.31(13) . . ? O6 Gd1 O2 90.90(15) . 1_554 ? O4 Gd1 O2 79.29(12) . 1_554 ? O6 Gd1 O3 76.69(14) . . ? O4 Gd1 O3 139.53(12) . . ? O2 Gd1 O3 127.05(11) 1_554 . ? O6 Gd1 O5 78.71(14) . . ? O4 Gd1 O5 133.89(12) . . ? O2 Gd1 O5 74.44(11) 1_554 . ? O3 Gd1 O5 52.75(11) . . ? O6 Gd1 N1 77.35(14) . . ? O4 Gd1 N1 81.67(12) . . ? O2 Gd1 N1 134.13(11) 1_554 . ? O3 Gd1 N1 93.52(11) . . ? O5 Gd1 N1 142.41(12) . . ? O6 Gd1 N3 148.96(14) . . ? O4 Gd1 N3 70.76(12) . . ? O2 Gd1 N3 88.03(12) 1_554 . ? O3 Gd1 N3 79.32(12) . . ? O5 Gd1 N3 71.13(13) . . ? N1 Gd1 N3 123.79(12) . . ? O6 Gd1 O1 72.87(13) . 1_554 ? O4 Gd1 O1 69.98(11) . 1_554 ? O2 Gd1 O1 52.23(10) 1_554 1_554 ? O3 Gd1 O1 149.47(12) . 1_554 ? O5 Gd1 O1 117.54(11) . 1_554 ? N1 Gd1 O1 82.07(11) . 1_554 ? N3 Gd1 O1 127.98(11) . 1_554 ? O6 Gd1 N2 123.32(14) . . ? O4 Gd1 N2 74.60(11) . . ? O2 Gd1 N2 145.78(12) 1_554 . ? O3 Gd1 N2 67.63(12) . . ? O5 Gd1 N2 109.03(12) . . ? N1 Gd1 N2 63.08(12) . . ? N3 Gd1 N2 62.76(12) . . ? O1 Gd1 N2 133.15(11) 1_554 . ? O6 Gd1 C18 76.41(14) . . ? O4 Gd1 C18 144.06(13) . . ? O2 Gd1 C18 100.65(13) 1_554 . ? O3 Gd1 C18 26.49(12) . . ? O5 Gd1 C18 26.26(12) . . ? N1 Gd1 C18 118.62(13) . . ? N3 Gd1 C18 73.32(14) . . ? O1 Gd1 C18 137.68(13) 1_554 . ? N2 Gd1 C18 88.24(13) . . ? O6 Gd1 C4 79.30(15) . 1_554 ? O4 Gd1 C4 74.75(13) . 1_554 ? O2 Gd1 C4 26.17(12) 1_554 1_554 ? O3 Gd1 C4 142.96(13) . 1_554 ? O5 Gd1 C4 95.16(12) . 1_554 ? N1 Gd1 C4 108.26(13) . 1_554 ? N3 Gd1 C4 110.05(13) . 1_554 ? O1 Gd1 C4 26.19(11) 1_554 1_554 ? N2 Gd1 C4 149.07(12) . 1_554 ? C18 Gd1 C4 119.67(14) . 1_554 ? C4 O1 Gd1 90.0(3) . 1_556 ? C4 O2 Gd1 94.7(3) . 1_556 ? C18 O3 Gd1 92.5(3) . . ? C18 O5 Gd1 92.8(3) . . ? C33 O6 Gd1 157.5(5) . . ? C1 N1 C6 119.7(4) . . ? C1 N1 Gd1 118.4(3) . . ? C6 N1 Gd1 121.4(3) . . ? C2 N2 C8 118.6(4) . . ? C2 N2 Gd1 119.7(3) . . ? C8 N2 Gd1 119.6(3) . . ? C21 N3 C14 119.2(4) . . ? C21 N3 Gd1 117.6(3) . . ? C14 N3 Gd1 122.7(3) . . ? C17 N4 C25 118.2(4) . . ? C19 N5 C26 116.9(5) . . ? C30 N6 C28 116.9(5) . . ? N1 C1 C3 121.2(5) . . ? N2 C2 C9 122.0(4) . . ? N2 C2 C6 115.3(4) . . ? C9 C2 C6 122.7(4) . . ? C10 C3 C1 120.2(5) . . ? O2 C4 O1 122.5(4) . . ? O2 C4 C5 118.0(4) . . ? O1 C4 C5 119.4(4) . . ? O2 C4 Gd1 59.1(2) . 1_556 ? O1 C4 Gd1 63.9(2) . 1_556 ? C5 C4 Gd1 169.6(3) . 1_556 ? C7 C5 C9 119.7(4) . . ? C7 C5 C4 119.3(4) . . ? C9 C5 C4 121.0(4) . . ? N1 C6 C15 121.5(4) . . ? N1 C6 C2 117.3(4) . . ? C15 C6 C2 121.2(4) . . ? C5 C7 C8 118.1(4) . . ? N2 C8 C7 122.6(4) . . ? N2 C8 C14 115.7(4) . . ? C7 C8 C14 121.6(4) . . ? C5 C9 C2 118.8(4) . . ? C15 C10 C3 118.5(5) . . ? C25 C11 C12 117.4(4) . . ? C11 C12 C13 120.0(4) . . ? C11 C12 C18 118.7(4) . . ? C13 C12 C18 121.3(4) . . ? C12 C13 C17 117.6(4) . . ? N3 C14 C22 121.7(4) . . ? N3 C14 C8 115.9(4) . . ? C22 C14 C8 122.4(4) . . ? C6 C15 C10 118.8(5) . . ? C24 C16 C22 118.9(5) . . ? N4 C17 C13 123.7(4) . . ? N4 C17 C30 115.2(4) . . ? C13 C17 C30 121.1(4) . . ? O5 C18 O3 122.0(4) . . ? O5 C18 C12 119.5(4) . . ? O3 C18 C12 118.5(4) . . ? O5 C18 Gd1 61.0(2) . . ? O3 C18 Gd1 61.1(2) . . ? C12 C18 Gd1 178.5(3) . . ? N5 C19 C27 124.5(5) . . ? N5 C19 C25 116.4(5) . . ? C27 C19 C25 119.1(5) . . ? C29 C20 C30 118.1(6) . . ? N3 C21 C24 122.6(5) . . ? C14 C22 C16 119.2(5) . . ? C29 C23 C28 119.8(6) . . ? C16 C24 C21 118.5(5) . . ? N4 C25 C11 122.9(5) . . ? N4 C25 C19 116.4(4) . . ? C11 C25 C19 120.7(5) . . ? N5 C26 C32 123.0(6) . . ? C19 C27 C31 117.1(6) . . ? N6 C28 C23 122.8(6) . . ? C23 C29 C20 117.8(6) . . ? N6 C30 C20 124.5(5) . . ? N6 C30 C17 116.3(4) . . ? C20 C30 C17 119.2(5) . . ? C27 C31 C32 119.4(6) . . ? C26 C32 C31 119.0(6) . . ? O7 C33 O6 127.8(7) . . ? 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 Gd1 O6 2.303(4) . ? Gd1 O4 2.409(3) . ? Gd1 O2 2.446(3) 1_554 ? Gd1 O3 2.473(3) . ? Gd1 O5 2.472(3) . ? Gd1 N1 2.539(4) . ? Gd1 N3 2.517(4) . ? Gd1 O1 2.550(3) 1_554 ? Gd1 N2 2.587(4) . ? Gd1 C18 2.824(5) . ? Gd1 C4 2.840(4) 1_554 ? O1 C4 1.254(5) . ? O1 Gd1 2.550(3) 1_556 ? O2 C4 1.257(6) . ? O2 Gd1 2.446(3) 1_556 ? O3 C18 1.261(6) . ? O5 C18 1.251(6) . ? O6 C33 1.221(8) . ? O7 C33 1.178(8) . ? N1 C1 1.354(6) . ? N1 C6 1.345(6) . ? N2 C2 1.353(5) . ? N2 C8 1.351(6) . ? N3 C21 1.351(6) . ? N3 C14 1.347(6) . ? N4 C17 1.338(6) . ? N4 C25 1.338(6) . ? N5 C19 1.324(7) . ? N5 C26 1.356(7) . ? N6 C30 1.335(7) . ? N6 C28 1.342(7) . ? C1 C3 1.389(7) . ? C2 C9 1.398(6) . ? C2 C6 1.483(6) . ? C3 C10 1.388(8) . ? C4 C5 1.506(6) . ? C4 Gd1 2.840(4) 1_556 ? C5 C7 1.393(7) . ? C5 C9 1.392(7) . ? C6 C15 1.413(6) . ? C7 C8 1.401(6) . ? C8 C14 1.481(6) . ? C10 C15 1.397(7) . ? C11 C25 1.405(7) . ? C11 C12 1.399(7) . ? C12 C13 1.390(7) . ? C12 C18 1.503(6) . ? C13 C17 1.388(6) . ? C14 C22 1.393(7) . ? C16 C24 1.397(8) . ? C16 C22 1.402(8) . ? C17 C30 1.511(6) . ? C19 C27 1.397(8) . ? C19 C25 1.498(7) . ? C20 C29 1.401(9) . ? C20 C30 1.381(7) . ? C21 C24 1.387(8) . ? C23 C29 1.386(10) . ? C23 C28 1.385(9) . ? C26 C32 1.379(10) . ? C27 C31 1.393(8) . ? C31 C32 1.379(10) . ?