#------------------------------------------------------------------------------ #$Date: 2017-11-21 10:50:44 +0200 (Tue, 21 Nov 2017) $ #$Revision: 203412 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/80/7228006.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_7228006 loop_ _publ_author_name 'Harrowfield, Jack M.' 'Kim, Yang' 'Skelton, Brian W.' 'Sobolev, Alexandre N.' 'White, Allan H.' _publ_section_title ; Chiral discrimination in solid-state interactions of cobalt(iii)--polyamine complex cations with tris-(dipicolinato)lanthanate(iii) anions ; _journal_issue 17 _journal_name_full CrystEngComm _journal_page_first 2372 _journal_paper_doi 10.1039/C6CE02573K _journal_volume 19 _journal_year 2017 _chemical_absolute_configuration ad _chemical_formula_moiety 'C21 H9 Gd N3 O12, C6 H24 Co N6, 8.5(H2 O)' _chemical_formula_sum 'C27 H50 Co Gd N9 O20.5' _chemical_formula_weight 1044.93 _chemical_name_common '2[Gd(dipic)3] 2[CoEn3] * 17(H2O)' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-03-15 deposited with the CCDC. 2017-03-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.391(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.5112(5) _cell_length_b 16.4981(7) _cell_length_c 22.863(1) _cell_measurement_reflns_used 8192 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 34.4 _cell_measurement_theta_min 2.5 _cell_volume 3964.7(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'Bruker SHELXTL, v. 5.1' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.939 _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_unetI/netI 0.0625 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.939 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 81752 _diffrn_reflns_point_group_measured_fraction_full 0.518 _diffrn_reflns_point_group_measured_fraction_max 0.482 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 37.609 _diffrn_reflns_theta_min 1.522 _exptl_absorpt_coefficient_mu 2.169 _exptl_absorpt_correction_T_max 0.79 _exptl_absorpt_correction_T_min 0.64 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS - Bruker area detector absorption corrections' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.751 _exptl_crystal_description prism _exptl_crystal_F_000 2120 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 3.659 _refine_diff_density_min -3.033 _refine_diff_density_rms 0.170 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 0.018(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1054 _refine_ls_number_reflns 20280 _refine_ls_number_restraints 66 _refine_ls_restrained_S_all 1.000 _refine_ls_R_factor_all 0.0734 _refine_ls_R_factor_gt 0.0483 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+5.2000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1124 _refine_ls_wR_factor_ref 0.1206 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_number_gt 15106 _reflns_number_total 20280 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6ce02573k2.cif _cod_data_source_block dcogdx _cod_depositor_comments ; Adding full bibliography for 7228006--7228011.cif. 2017-11-07 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C54 H100 Co2 Gd2 N18 O41' _cod_original_formula_weight 2089.87 _cod_original_formula_moiety '2(C21 H9 Gd N3 O12), 2(C6 H24 Co N6), 17(H2 O)' _cod_original_formula_units_Z 2 _cod_database_code 7228006 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.671 _shelx_estimated_absorpt_t_max 0.737 _shelx_res_file ; dcogdx.res created by SHELXL-2014/7 TITL dcogdx in P2(1), 2[CoEn3] 2[Gd(dipic)3] * 17(H2O) CELL 0.71073 10.5112 16.4981 22.863 90.000 90.391 90.000 ZERR 2.00 0.0005 0.0007 0.001 0.000 0.001 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O CO GD UNIT 108 200 36 82 4 4 ISOR 0.002 0.01 N111 N211 EQIV $1 -X+1, Y+1/2, -Z+2 EQIV $2 -X+1, Y-1/2, -Z+2 EQIV $3 -X, Y-1/2, -Z+2 EQIV $4 X-1, Y, Z EQIV $5 -X, Y+1/2, -Z+2 EQIV $6 -X+1, Y-1/2, -Z+1 EQIV $7 -X+1, Y+1/2, -Z+1 EQIV $8 X+1, Y, Z EQIV $9 X, Y+1, Z EQIV $10 X-1, Y+1, Z EQIV $11 -X, Y+1/2, -Z+1 ACTA TEMP -123 SIZE 0.20 0.20 0.15 DFIX 0.850 0.005 O01 H01E O01 H01F DFIX 0.850 0.005 O02 H02E O02 H02F DFIX 0.850 0.005 O03 H03E O03 H03F DFIX 0.850 0.005 O04 H04E O04 H04F DFIX 0.850 0.005 O05 H05E O05 H05F DFIX 0.850 0.005 O06 H06E O06 H06F DFIX 0.850 0.005 O07 H07E O07 H07F DFIX 0.850 0.005 O08 H08E O08 H08F DFIX 0.850 0.005 O09 H09E O09 H09F DFIX 0.850 0.005 O10 H10E O10 H10F DFIX 0.850 0.005 O11 H11E O11 H11F DFIX 0.850 0.005 O12 H12E O12 H12F DFIX 0.850 0.005 O13 H13E O13 H13F DFIX 0.850 0.005 O14 H14E O14 H14F DFIX 0.850 0.005 O15 H15E O15 H15F DFIX 0.850 0.005 O16 H16E O16 H16F DFIX 0.850 0.005 O17 H17E O17 H17F DFIX 1.388 0.010 H01E H01F DFIX 1.388 0.010 H02E H02F DFIX 1.388 0.010 H03E H03F DFIX 1.388 0.010 H04E H04F DFIX 1.388 0.010 H05E H05F DFIX 1.388 0.010 H06E H06F DFIX 1.388 0.010 H07E H07F DFIX 1.388 0.010 H08E H08F DFIX 1.388 0.010 H09E H09F DFIX 1.388 0.010 H10E H10F DFIX 1.388 0.010 H11E H11F DFIX 1.388 0.010 H12E H12F DFIX 1.388 0.010 H13E H13F DFIX 1.388 0.010 H14E H14F DFIX 1.388 0.010 H15E H15F DFIX 1.388 0.010 H16E H16F DFIX 1.388 0.010 H17E H17F rem Set 'anti-bumping' H...H distance restrain manually DFIX 2.340 0.020 H01F H03F DFIX 2.340 0.020 H15F H16F REM Instructions for potential hydrogen bonds HTAB N11 O221_$1 HTAB N11 O211_$1 HTAB N11 O212_$1 HTAB N11 O11_$2 HTAB N12 O121 HTAB N12 O131 HTAB N13 O122 HTAB N13 O11_$2 HTAB N13 O16_$3 HTAB N14 O07_$4 HTAB N14 O132 HTAB N15 O232_$5 HTAB N15 O212_$1 HTAB N16 O222_$1 HTAB N16 O16 HTAB N21 O114 HTAB N21 O10_$6 HTAB N22 O06 HTAB N22 O09 HTAB N22 O134 HTAB N23 O09 HTAB N23 O224_$7 HTAB N23 O10_$6 HTAB N24 O214_$7 HTAB N24 O134 HTAB N25 O213_$7 HTAB N25 O214_$7 HTAB N25 O06_$6 HTAB N25 O10_$6 HTAB N26 O113 HTAB N26 O133 HTAB N26 O03 HTAB O01 O09_$4 HTAB O01 O214_$7 HTAB O02 O12 HTAB O02 O122_$1 HTAB O03 O123 HTAB O03 O01 HTAB O04 O113 HTAB O04 O224 HTAB O05 O112 HTAB O05 O132_$8 HTAB O06 O10 HTAB O06 O234_$9 HTAB O07 O112 HTAB O07 O13_$2 HTAB O08 O03 HTAB O08 O234_$10 HTAB O09 O08_$8 HTAB O09 O04_$7 HTAB O10 O17 HTAB O10 O223_$9 HTAB O11 O02 HTAB O11 O05 HTAB O12 O07 HTAB O12 O231_$1 HTAB O13 O02 HTAB O13 O232_$9 HTAB O14 O08 HTAB O14 O124_$11 HTAB O15 O112 HTAB O15 O16 HTAB O16 O132 HTAB O16 O212_$10 HTAB O17 O01_$11 HTAB O17 O14 HTAB CONF REM DAMP 2000 BOND $H L.S. 20 WGHT 0.060000 5.200000 FVAR 1.00288 GD1 6 0.204435 0.500008 0.739721 11.00000 0.01407 0.01166 = 0.01546 -0.00050 -0.00094 -0.00055 N111 3 0.445011 0.485949 0.749114 11.00000 0.01472 0.00969 = 0.01478 0.00430 -0.00720 0.00513 C111 1 0.506015 0.523513 0.793173 11.00000 0.01836 0.01508 = 0.02073 0.00110 0.00062 -0.00456 C112 1 0.636864 0.517831 0.799418 11.00000 0.01810 0.02446 = 0.02507 -0.00393 -0.00433 -0.00173 AFIX 43 H112 2 0.679465 0.543417 0.831207 11.00000 -1.20000 AFIX 0 C113 1 0.704270 0.473950 0.758219 11.00000 0.01959 0.03508 = 0.04045 -0.00390 -0.00189 0.00038 AFIX 43 H113 2 0.794013 0.468934 0.761847 11.00000 -1.20000 AFIX 0 C114 1 0.641804 0.437679 0.712151 11.00000 0.01918 0.03151 = 0.02324 -0.00356 0.00250 0.00290 AFIX 43 H114 2 0.687213 0.408482 0.683193 11.00000 -1.20000 AFIX 0 C115 1 0.509853 0.445031 0.709209 11.00000 0.01884 0.01618 = 0.01834 0.00043 -0.00183 0.00142 C116 1 0.421261 0.572338 0.832944 11.00000 0.01849 0.01197 = 0.01851 -0.00147 0.00646 -0.00474 C117 1 0.429763 0.407926 0.661640 11.00000 0.01832 0.01225 = 0.02259 -0.00182 0.00070 0.00340 O111 4 0.305419 0.575482 0.818744 11.00000 0.01438 0.01412 = 0.02235 -0.00333 0.00173 -0.00136 O112 4 0.472541 0.605633 0.876734 11.00000 0.02209 0.02342 = 0.02280 -0.00602 -0.00195 -0.00654 O113 4 0.309430 0.410372 0.670243 11.00000 0.01672 0.02154 = 0.02460 -0.00534 -0.00106 0.00058 O114 4 0.482423 0.381379 0.617112 11.00000 0.03083 0.02564 = 0.01913 -0.00324 0.00563 -0.00105 N121 3 0.068419 0.374888 0.740873 11.00000 0.01168 0.01576 = 0.01502 -0.00227 -0.00051 0.00070 C121 1 0.072677 0.323971 0.786172 11.00000 0.01773 0.01226 = 0.02170 -0.00120 0.00353 -0.00087 C122 1 -0.003480 0.256392 0.790063 11.00000 0.02346 0.01648 = 0.02740 -0.00044 0.00223 -0.00524 AFIX 43 H122 2 0.001192 0.221350 0.822980 11.00000 -1.20000 AFIX 0 C123 1 -0.087717 0.241134 0.744033 11.00000 0.02840 0.02044 = 0.03584 -0.00780 0.00059 -0.00778 AFIX 43 H123 2 -0.142000 0.195155 0.745571 11.00000 -1.20000 AFIX 0 C124 1 -0.093075 0.292135 0.696244 11.00000 0.02306 0.02554 = 0.02837 -0.00769 -0.00290 -0.00568 AFIX 43 H124 2 -0.148383 0.281409 0.664132 11.00000 -1.20000 AFIX 0 C125 1 -0.014377 0.359795 0.696953 11.00000 0.02062 0.01805 = 0.02089 -0.00506 0.00110 -0.00139 C126 1 0.169579 0.347607 0.832535 11.00000 0.01764 0.01073 = 0.02003 -0.00090 0.00017 0.00361 C127 1 -0.014536 0.423057 0.648745 11.00000 0.02101 0.02522 = 0.02494 -0.00471 -0.00714 -0.00002 O121 4 0.241296 0.406567 0.820155 11.00000 0.01769 0.01559 = 0.01721 0.00445 -0.00366 -0.00364 O122 4 0.169634 0.308811 0.879818 11.00000 0.02545 0.01825 = 0.02287 0.00620 0.00176 -0.00007 O123 4 0.051236 0.486422 0.659494 11.00000 0.02196 0.01874 = 0.02598 0.00051 -0.00504 -0.00168 O124 4 -0.079089 0.409990 0.603825 11.00000 0.05227 0.03246 = 0.03386 0.00574 -0.02412 -0.01111 N131 3 0.099276 0.636738 0.728475 11.00000 0.01994 0.01484 = 0.01519 -0.00002 0.00266 -0.00107 C131 1 -0.001576 0.656606 0.761258 11.00000 0.01783 0.01329 = 0.01627 -0.00269 0.00041 -0.00003 C132 1 -0.068969 0.726274 0.753011 11.00000 0.02185 0.01568 = 0.02708 0.00202 0.00182 0.00380 AFIX 43 H132 2 -0.139617 0.738727 0.777098 11.00000 -1.20000 AFIX 0 C133 1 -0.031882 0.779358 0.708151 11.00000 0.02936 0.01865 = 0.02661 -0.00189 0.00053 0.00698 AFIX 43 H133 2 -0.077791 0.828043 0.701163 11.00000 -1.20000 AFIX 0 C134 1 0.071744 0.759907 0.674498 11.00000 0.03125 0.01537 = 0.02462 0.00259 0.00027 0.00255 AFIX 43 H134 2 0.099479 0.794882 0.644138 11.00000 -1.20000 AFIX 0 C135 1 0.135205 0.686894 0.686358 11.00000 0.02112 0.01583 = 0.01700 0.00074 -0.00079 0.00458 C136 1 -0.030315 0.594217 0.808754 11.00000 0.01187 0.01878 = 0.01949 0.00168 0.00012 -0.00042 C137 1 0.246221 0.657625 0.651008 11.00000 0.01980 0.01692 = 0.01756 -0.00119 0.00212 0.00014 O131 4 0.032437 0.529320 0.806966 11.00000 0.01776 0.01636 = 0.02149 0.00133 0.00236 0.00166 O132 4 -0.114547 0.612205 0.844806 11.00000 0.02460 0.02501 = 0.02948 0.00048 0.00818 0.00654 O133 4 0.295058 0.592020 0.667998 11.00000 0.02511 0.01509 = 0.01653 0.00088 0.00236 0.00356 O134 4 0.283825 0.701559 0.609379 11.00000 0.03273 0.02320 = 0.02058 0.00576 0.00629 0.00516 GD2 6 0.688330 0.000106 0.768408 11.00000 0.01182 0.01142 = 0.01794 0.00003 0.00159 -0.00084 N211 3 0.928095 -0.012577 0.746542 11.00000 0.01511 0.01600 = 0.02269 -0.00072 0.00479 0.00848 C211 1 0.996767 -0.052448 0.782378 11.00000 0.01067 0.01970 = 0.01980 -0.00109 0.00048 0.00078 C212 1 1.128173 -0.055132 0.775129 11.00000 0.01749 0.02646 = 0.02771 -0.00031 0.00294 0.00072 AFIX 43 H212 2 1.180397 -0.087183 0.800096 11.00000 -1.20000 AFIX 0 C213 1 1.179531 -0.010303 0.731062 11.00000 0.01299 0.02810 = 0.03519 -0.00277 0.00049 0.00887 AFIX 43 H213 2 1.269190 -0.010403 0.726099 11.00000 -1.20000 AFIX 0 C214 1 1.104805 0.035373 0.693325 11.00000 0.01352 0.03341 = 0.02673 0.00500 0.00583 -0.00389 AFIX 43 H214 2 1.141203 0.067073 0.663054 11.00000 -1.20000 AFIX 0 C215 1 0.971881 0.032573 0.701996 11.00000 0.01583 0.02028 = 0.02262 0.00156 0.00473 -0.00357 C216 1 0.928697 -0.099800 0.828477 11.00000 0.01642 0.01319 = 0.01872 -0.00143 0.00119 0.00510 C217 1 0.875232 0.077145 0.665355 11.00000 0.02182 0.01715 = 0.02079 -0.00237 0.00206 -0.00401 O211 4 0.807151 -0.097954 0.825762 11.00000 0.02132 0.01446 = 0.02426 0.00301 0.00398 0.00041 O212 4 0.993360 -0.135624 0.865624 11.00000 0.02303 0.01848 = 0.02577 0.00190 -0.00458 0.00338 O213 4 0.762907 0.080175 0.685381 11.00000 0.01372 0.01932 = 0.02328 0.00653 0.00557 0.00034 O214 4 0.907421 0.107470 0.618089 11.00000 0.02188 0.03253 = 0.01874 0.00407 0.00118 -0.00402 N221 3 0.604609 0.141000 0.789428 11.00000 0.01332 0.01498 = 0.02002 0.00098 0.00355 0.00258 C221 1 0.656000 0.185281 0.832731 11.00000 0.01625 0.01143 = 0.02352 0.00276 0.00054 -0.00018 C222 1 0.608962 0.260527 0.848610 11.00000 0.01773 0.01384 = 0.02418 0.00133 0.00303 0.00330 AFIX 43 H222 2 0.647091 0.290598 0.879526 11.00000 -1.20000 AFIX 0 C223 1 0.504477 0.290845 0.818092 11.00000 0.02948 0.01589 = 0.02484 0.00066 0.00413 0.00504 AFIX 43 H223 2 0.470469 0.342558 0.827451 11.00000 -1.20000 AFIX 0 C224 1 0.450024 0.243995 0.773303 11.00000 0.01878 0.02039 = 0.02586 0.00547 -0.00197 0.00790 AFIX 43 H224 2 0.378260 0.263422 0.752066 11.00000 -1.20000 AFIX 0 C225 1 0.502032 0.169184 0.760420 11.00000 0.01461 0.01575 = 0.01949 0.00264 -0.00038 0.00056 C226 1 0.767048 0.144639 0.863855 11.00000 0.01332 0.01538 = 0.02427 0.00279 0.00050 -0.00107 C227 1 0.447100 0.111031 0.715992 11.00000 0.01685 0.01645 = 0.02387 0.00241 -0.00101 -0.00274 O221 4 0.803733 0.077034 0.841849 11.00000 0.01631 0.01245 = 0.02599 0.00374 -0.00119 -0.00013 O222 4 0.814165 0.177979 0.907346 11.00000 0.03918 0.01550 = 0.02998 -0.00071 -0.01352 0.00207 O223 4 0.498132 0.041571 0.714658 11.00000 0.01451 0.01578 = 0.03155 -0.00206 -0.00070 -0.00040 O224 4 0.356357 0.134220 0.685115 11.00000 0.02201 0.02363 = 0.02717 0.00002 -0.00411 0.00230 N231 3 0.549645 -0.121858 0.771257 11.00000 0.01463 0.01455 = 0.02241 0.00413 -0.00480 -0.00085 C231 1 0.464601 -0.131399 0.814603 11.00000 0.01419 0.01735 = 0.02630 0.00383 -0.00321 -0.00214 C232 1 0.382392 -0.196620 0.815931 11.00000 0.02012 0.02293 = 0.03732 0.01527 -0.00021 -0.00522 AFIX 43 H232 2 0.322297 -0.202465 0.846491 11.00000 -1.20000 AFIX 0 C233 1 0.390132 -0.253443 0.771270 11.00000 0.03008 0.02025 = 0.03450 0.01057 -0.00947 -0.00904 AFIX 43 H233 2 0.333834 -0.298490 0.770933 11.00000 -1.20000 AFIX 0 C234 1 0.478876 -0.245184 0.727282 11.00000 0.03426 0.01331 = 0.03562 0.00238 -0.01172 -0.00538 AFIX 43 H234 2 0.485184 -0.284193 0.696876 11.00000 -1.20000 AFIX 0 C235 1 0.558475 -0.178016 0.728999 11.00000 0.02412 0.01811 = 0.02680 -0.00011 -0.00641 -0.00420 C236 1 0.465296 -0.064312 0.859459 11.00000 0.01504 0.02029 = 0.02409 0.00546 0.00385 0.00016 C237 1 0.658242 -0.161168 0.684313 11.00000 0.02232 0.02308 = 0.02629 -0.00609 -0.00267 0.00008 O231 4 0.541690 -0.006596 0.850915 11.00000 0.02001 0.01647 = 0.02499 -0.00383 0.00578 -0.00010 O232 4 0.391020 -0.070530 0.901590 11.00000 0.02414 0.03695 = 0.02973 0.00980 0.01198 0.00277 O233 4 0.713639 -0.094357 0.687535 11.00000 0.01951 0.01534 = 0.03325 -0.00226 0.00526 -0.00123 O234 4 0.681117 -0.214785 0.646261 11.00000 0.03889 0.03896 = 0.03988 -0.02391 0.00395 -0.00820 CO1 5 0.010801 0.493561 0.995669 11.00000 0.01285 0.01132 = 0.01605 0.00034 0.00016 -0.00141 N11 3 0.156327 0.480603 1.049702 11.00000 0.01559 0.02056 = 0.01346 -0.00012 0.00085 -0.00167 AFIX 23 H11C 2 0.142953 0.510506 1.082536 11.00000 -1.20000 H11D 2 0.163391 0.427670 1.060433 11.00000 -1.20000 AFIX 0 C11 1 0.276740 0.507498 1.021211 11.00000 0.01135 0.03152 = 0.02312 0.00198 -0.00365 -0.00014 AFIX 23 H11A 2 0.351106 0.480698 1.039670 11.00000 -1.20000 H11B 2 0.287103 0.566928 1.024876 11.00000 -1.20000 AFIX 0 C12 1 0.265117 0.483069 0.956786 11.00000 0.01632 0.02507 = 0.01787 0.00064 0.00111 -0.00665 AFIX 23 H12A 2 0.335511 0.506849 0.933916 11.00000 -1.20000 H12B 2 0.268315 0.423358 0.952763 11.00000 -1.20000 AFIX 0 N12 3 0.140270 0.514721 0.935561 11.00000 0.01865 0.01681 = 0.01808 0.00117 0.00131 -0.00153 AFIX 23 H12C 2 0.117965 0.489753 0.901514 11.00000 -1.20000 H12D 2 0.146020 0.568926 0.928704 11.00000 -1.20000 AFIX 0 N13 3 0.011249 0.376126 0.979695 11.00000 0.01917 0.01586 = 0.02239 0.00018 0.00069 -0.00141 AFIX 23 H13C 2 0.076818 0.363340 0.955603 11.00000 -1.20000 H13D 2 0.021202 0.348037 1.013674 11.00000 -1.20000 AFIX 0 C13 1 -0.111563 0.354516 0.951568 11.00000 0.02636 0.01702 = 0.03589 -0.00704 0.00065 -0.00573 AFIX 23 H13A 2 -0.179877 0.351621 0.981090 11.00000 -1.20000 H13B 2 -0.105158 0.301271 0.931836 11.00000 -1.20000 AFIX 0 C14 1 -0.140041 0.421331 0.906993 11.00000 0.02190 0.02400 = 0.02876 -0.00777 -0.00511 -0.00068 AFIX 23 H14A 2 -0.080190 0.417782 0.873844 11.00000 -1.20000 H14B 2 -0.227798 0.415498 0.891566 11.00000 -1.20000 AFIX 0 N14 3 -0.125497 0.499945 0.937129 11.00000 0.01388 0.01654 = 0.02371 -0.00114 -0.00143 -0.00297 AFIX 23 H14C 2 -0.199833 0.513421 0.954833 11.00000 -1.20000 H14D 2 -0.106962 0.539205 0.910561 11.00000 -1.20000 AFIX 0 N15 3 -0.112551 0.479271 1.059176 11.00000 0.01779 0.01720 = 0.02118 0.00108 0.00050 -0.00088 AFIX 23 H15C 2 -0.189390 0.464622 1.043948 11.00000 -1.20000 H15D 2 -0.085713 0.439127 1.083609 11.00000 -1.20000 AFIX 0 C15 1 -0.125800 0.556903 1.092716 11.00000 0.02136 0.02317 = 0.02352 -0.00567 0.00245 0.00397 AFIX 23 H15A 2 -0.055834 0.562476 1.121644 11.00000 -1.20000 H15B 2 -0.207850 0.558146 1.113703 11.00000 -1.20000 AFIX 0 C16 1 -0.120190 0.624311 1.048224 11.00000 0.01953 0.01812 = 0.02982 -0.00333 0.00156 0.00336 AFIX 23 H16A 2 -0.196843 0.623480 1.022829 11.00000 -1.20000 H16B 2 -0.115211 0.677635 1.067966 11.00000 -1.20000 AFIX 0 N16 3 -0.003151 0.609533 1.012884 11.00000 0.02216 0.01313 = 0.01778 -0.00142 -0.00023 -0.00158 AFIX 23 H16C 2 0.066776 0.626355 1.033187 11.00000 -1.20000 H16D 2 -0.007558 0.638169 0.978912 11.00000 -1.20000 AFIX 0 CO2 5 0.403163 0.566812 0.492958 11.00000 0.01927 0.01890 = 0.01669 0.00130 0.00183 -0.00167 N21 3 0.533528 0.486280 0.510976 11.00000 0.02175 0.01741 = 0.02439 -0.00011 0.00587 -0.00191 AFIX 23 H21C 2 0.498456 0.444801 0.531563 11.00000 -1.20000 H21D 2 0.565177 0.465697 0.477136 11.00000 -1.20000 AFIX 0 C21 1 0.639997 0.524063 0.546315 11.00000 0.02118 0.02539 = 0.03055 0.00286 -0.00073 0.00015 AFIX 23 H21A 2 0.700696 0.552096 0.520293 11.00000 -1.20000 H21B 2 0.686584 0.482005 0.568715 11.00000 -1.20000 AFIX 0 C22 1 0.577790 0.584282 0.587640 11.00000 0.02377 0.02482 = 0.02654 0.00419 -0.00264 -0.00168 AFIX 23 H22A 2 0.532224 0.555258 0.619080 11.00000 -1.20000 H22B 2 0.642970 0.619745 0.605795 11.00000 -1.20000 AFIX 0 N22 3 0.488554 0.632444 0.552773 11.00000 0.02574 0.01868 = 0.02061 0.00259 0.00039 -0.00505 AFIX 23 H22C 2 0.531290 0.673658 0.535195 11.00000 -1.20000 H22D 2 0.429199 0.654621 0.576743 11.00000 -1.20000 AFIX 0 N23 3 0.505724 0.618120 0.432432 11.00000 0.02218 0.02411 = 0.02303 0.00039 0.00360 0.00048 AFIX 23 H23C 2 0.577306 0.639480 0.448894 11.00000 -1.20000 H23D 2 0.529789 0.580213 0.405794 11.00000 -1.20000 AFIX 0 C23 1 0.432155 0.683774 0.402230 11.00000 0.02543 0.02099 = 0.02388 0.00586 0.00081 -0.00468 AFIX 23 H23A 2 0.381462 0.660866 0.369535 11.00000 -1.20000 H23B 2 0.490889 0.724993 0.386254 11.00000 -1.20000 AFIX 0 C24 1 0.345731 0.721613 0.446862 11.00000 0.03286 0.02311 = 0.02354 0.00400 -0.00188 0.00038 AFIX 23 H24A 2 0.395649 0.753893 0.475405 11.00000 -1.20000 H24B 2 0.282900 0.757621 0.427548 11.00000 -1.20000 AFIX 0 N24 3 0.280956 0.653911 0.476387 11.00000 0.02491 0.02470 = 0.01923 0.00051 -0.00248 0.00066 AFIX 23 H24C 2 0.217126 0.634724 0.453135 11.00000 -1.20000 H24D 2 0.246158 0.671663 0.510399 11.00000 -1.20000 AFIX 0 N25 3 0.324219 0.493907 0.434586 11.00000 0.02507 0.02323 = 0.01859 0.00042 -0.00014 -0.00043 AFIX 23 H25C 2 0.300978 0.522964 0.402413 11.00000 -1.20000 H25D 2 0.381704 0.455819 0.423347 11.00000 -1.20000 AFIX 0 C25 1 0.211694 0.453781 0.459229 11.00000 0.02546 0.02393 = 0.02634 0.00035 0.00292 -0.00153 AFIX 23 H25A 2 0.195317 0.402004 0.438626 11.00000 -1.20000 H25B 2 0.135919 0.488884 0.454546 11.00000 -1.20000 AFIX 0 C26 1 0.237504 0.438136 0.523370 11.00000 0.03025 0.02650 = 0.02737 -0.00023 0.00328 -0.00440 AFIX 23 H26A 2 0.158643 0.420705 0.543181 11.00000 -1.20000 H26B 2 0.302323 0.395060 0.528134 11.00000 -1.20000 AFIX 0 N26 3 0.284627 0.515933 0.548820 11.00000 0.02280 0.02044 = 0.02262 0.00055 0.00099 -0.00556 AFIX 23 H26C 2 0.325300 0.506283 0.583387 11.00000 -1.20000 H26D 2 0.217988 0.549740 0.555714 11.00000 -1.20000 AFIX 0 O01 4 -0.091431 0.570181 0.459233 11.00000 0.03142 0.03840 = 0.03731 0.00096 0.00857 0.00686 AFIX 1 H01E 2 -0.153027 0.603103 0.462906 11.00000 -1.50000 H01F 2 -0.032687 0.592436 0.439520 11.00000 -1.50000 AFIX 0 O02 4 0.621603 0.768873 1.052348 11.00000 0.02568 0.02224 = 0.03258 0.00409 -0.00131 -0.00155 AFIX 1 H02E 2 0.598179 0.719714 1.054983 11.00000 -1.50000 H02F 2 0.686786 0.776646 1.073808 11.00000 -1.50000 AFIX 0 O03 4 0.025459 0.597462 0.566662 11.00000 0.03948 0.03466 = 0.02676 0.00438 -0.00342 -0.00411 AFIX 1 H03E 2 0.021195 0.570789 0.598435 11.00000 -1.50000 H03F 2 -0.011596 0.570821 0.539643 11.00000 -1.50000 AFIX 0 O04 4 0.214244 0.259367 0.633596 11.00000 0.03509 0.02026 = 0.03975 -0.00427 -0.00330 0.00415 AFIX 1 H04E 2 0.237728 0.306585 0.643935 11.00000 -1.50000 H04F 2 0.248578 0.224558 0.656170 11.00000 -1.50000 AFIX 0 O05 4 0.684221 0.720533 0.858175 11.00000 0.02944 0.02907 = 0.04084 -0.00770 0.00289 -0.00030 AFIX 1 H05E 2 0.616944 0.696051 0.868556 11.00000 -1.50000 H05F 2 0.747123 0.688261 0.859694 11.00000 -1.50000 AFIX 0 O06 4 0.534928 0.816964 0.547696 11.00000 0.05783 0.03018 = 0.04624 -0.00215 0.00176 0.00251 AFIX 1 H06E 2 0.462315 0.823451 0.563132 11.00000 -1.50000 H06F 2 0.589569 0.805264 0.573948 11.00000 -1.50000 AFIX 0 O07 4 0.608991 0.531664 0.966628 11.00000 0.02194 0.03931 = 0.02381 -0.00174 -0.00150 -0.00176 AFIX 1 H07E 2 0.559585 0.551944 0.940922 11.00000 -1.50000 H07F 2 0.611553 0.480503 0.962326 11.00000 -1.50000 AFIX 0 O08 4 -0.128506 0.741206 0.567430 11.00000 0.04570 0.03599 = 0.03091 0.00106 -0.00157 0.00783 AFIX 1 H08E 2 -0.129045 0.694491 0.583189 11.00000 -1.50000 H08F 2 -0.176435 0.772694 0.586798 11.00000 -1.50000 AFIX 0 O09 4 0.736235 0.696290 0.471354 11.00000 0.03742 0.04427 = 0.03069 0.00802 -0.00425 -0.00839 AFIX 1 H09E 2 0.776336 0.723594 0.497056 11.00000 -1.50000 H09F 2 0.712438 0.727331 0.443681 11.00000 -1.50000 AFIX 0 O10 4 0.429825 0.946777 0.621062 11.00000 0.04096 0.05422 = 0.03554 -0.00959 0.00569 -0.00140 AFIX 1 H10E 2 0.358979 0.957949 0.604781 11.00000 -1.50000 H10F 2 0.436445 0.972635 0.653116 11.00000 -1.50000 AFIX 0 O11 4 0.766039 0.812213 0.954364 11.00000 0.05906 0.04413 = 0.02928 -0.00982 0.00898 -0.02849 AFIX 1 H11E 2 0.700488 0.802178 0.974713 11.00000 -1.50000 H11F 2 0.744709 0.814995 0.918491 11.00000 -1.50000 AFIX 0 O12 4 0.537005 0.615859 1.067507 11.00000 0.05839 0.02126 = 0.04264 -0.00236 0.02566 -0.01026 AFIX 1 H12E 2 0.566593 0.579672 1.044901 11.00000 -1.50000 H12F 2 0.494773 0.593318 1.094582 11.00000 -1.50000 AFIX 0 O13 4 0.428104 0.869738 1.015260 11.00000 0.03501 0.05361 = 0.03638 0.01665 0.00836 0.01406 AFIX 1 H13E 2 0.488201 0.843062 1.031221 11.00000 -1.50000 H13F 2 0.435095 0.867097 0.978275 11.00000 -1.50000 AFIX 0 O14 4 0.087541 0.804918 0.497801 11.00000 0.04936 0.06027 = 0.04862 0.00750 -0.00568 0.00200 AFIX 1 H14E 2 0.010761 0.789943 0.492677 11.00000 -1.50000 H14F 2 0.110265 0.834296 0.469137 11.00000 -1.50000 AFIX 0 O15 4 0.309424 0.692006 0.949987 11.00000 0.06051 0.05225 = 0.04340 -0.00020 0.01444 0.02479 AFIX 1 H15E 2 0.359508 0.684395 0.921442 11.00000 -1.50000 H15F 2 0.246239 0.720096 0.938466 11.00000 -1.50000 AFIX 0 O16 4 0.060110 0.730403 0.931582 11.00000 0.07145 0.06091 = 0.06361 0.04315 -0.01138 -0.02251 AFIX 1 H16E 2 0.040287 0.696845 0.904826 11.00000 -1.50000 H16F 2 0.047993 0.778361 0.919061 11.00000 -1.50000 AFIX 0 O17 4 0.207574 0.918522 0.566329 11.00000 0.10263 0.07000 = 0.09377 0.00360 -0.05350 -0.01734 AFIX 1 H17E 2 0.157959 0.952763 0.550251 11.00000 -1.50000 H17F 2 0.171663 0.872348 0.567016 11.00000 -1.50000 AFIX 0 HKLF 4 REM dcogdx in P2(1), 2[CoEn3] 2[Gd(dipic)3] * 17(H2O) REM R1 = 0.0483 for 15106 Fo > 4sig(Fo) and 0.0734 for all 20280 data REM 1054 parameters refined using 66 restraints END WGHT 0.0519 4.2956 REM Instructions for potential hydrogen bonds HTAB C112 O132_$8 HTAB C132 O05_$4 HTAB C214 O224_$8 HTAB N11 O221_$1 HTAB N11 O211_$1 HTAB N11 O212_$1 HTAB N11 O11_$2 HTAB C11 O222_$1 HTAB C12 O112 HTAB N12 O121 HTAB N12 O131 HTAB N13 O122 HTAB N13 O11_$2 HTAB N13 O16_$3 HTAB C13 O13_$3 HTAB C13 O222_$4 HTAB N14 O07_$4 HTAB N14 O132 HTAB N15 O232_$5 HTAB N15 O212_$1 HTAB C16 O122_$5 HTAB N16 O222_$1 HTAB N16 O16 HTAB N21 O114 HTAB N21 O10_$6 HTAB C21 O01_$8 HTAB C21 O09 HTAB N22 O06 HTAB N22 O09 HTAB N22 O134 HTAB N23 O09 HTAB N23 O224_$7 HTAB N23 O10_$6 HTAB C23 O213_$7 HTAB C23 O114_$7 HTAB C24 O06 HTAB N24 O214_$7 HTAB N24 O134 HTAB N25 O213_$7 HTAB N25 O214_$7 HTAB N25 O06_$6 HTAB N25 O10_$6 HTAB C25 O214_$7 HTAB N26 O113 HTAB N26 O133 HTAB N26 O03 HTAB O01 O09_$4 HTAB O01 O214_$7 HTAB O02 O12 HTAB O02 O122_$1 HTAB O03 O123 HTAB O03 O01 HTAB O04 O113 HTAB O04 O224 HTAB O05 O112 HTAB O05 O132_$8 HTAB O06 O10 HTAB O06 O234_$9 HTAB O07 O112 HTAB O07 O13_$2 HTAB O08 O03 HTAB O08 O234_$10 HTAB O09 O08_$8 HTAB O09 O04_$7 HTAB O10 O17 HTAB O10 O223_$9 HTAB O11 O02 HTAB O11 O211_$9 HTAB O11 O05 HTAB O12 O07 HTAB O12 O231_$1 HTAB O13 O02 HTAB O13 O232_$9 HTAB O14 O08 HTAB O14 O124_$11 HTAB O15 O112 HTAB O15 O16 HTAB O16 O132 HTAB O16 O212_$10 HTAB O17 O01_$11 HTAB O17 O14 REM Highest difference peak 3.659, deepest hole -3.033, 1-sigma level 0.170 Q1 1 0.6423 -0.0009 0.7504 11.00000 0.05 3.66 Q2 1 0.1398 0.4900 0.7338 11.00000 0.05 3.26 Q3 1 -0.0177 0.5013 0.7601 11.00000 0.05 2.83 Q4 1 0.2241 0.4991 0.7667 11.00000 0.05 2.67 Q5 1 0.1791 0.5013 0.7946 11.00000 0.05 1.92 Q6 1 0.4752 0.0005 0.7802 11.00000 0.05 1.67 Q7 1 0.7183 0.0012 0.7141 11.00000 0.05 1.66 Q8 1 0.4795 0.5730 0.4967 11.00000 0.05 1.61 Q9 1 0.4657 0.5000 0.7316 11.00000 0.05 1.54 Q10 1 0.5034 0.4931 0.9761 11.00000 0.05 1.53 Q11 1 0.0814 0.5664 0.5385 11.00000 0.05 1.38 Q12 1 0.2874 0.4989 0.7430 11.00000 0.05 1.28 Q13 1 0.9526 -0.0011 0.7660 11.00000 0.05 1.27 Q14 1 0.7235 0.0003 0.7990 11.00000 0.05 1.27 Q15 1 0.7343 0.0232 0.7538 11.00000 0.05 1.26 Q16 1 0.1125 0.5683 0.4764 11.00000 0.05 1.22 Q17 1 0.4762 0.4904 1.0331 11.00000 0.05 1.21 Q18 1 0.4856 0.5002 0.4908 11.00000 0.05 1.19 Q19 1 0.4430 0.4758 0.7107 11.00000 0.05 1.15 Q20 1 0.2954 0.8424 0.5673 11.00000 0.05 1.14 ; _shelx_res_checksum 15397 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 Gd1 Gd 0.20443(2) 0.50001(2) 0.73972(2) 0.01373(4) Uani 1 1 d . . N111 N 0.4450(4) 0.4859(2) 0.74911(19) 0.0131(8) Uani 1 1 d . U C111 C 0.5060(5) 0.5235(3) 0.7932(2) 0.0181(9) Uani 1 1 d . . C112 C 0.6369(5) 0.5178(4) 0.7994(3) 0.0226(12) Uani 1 1 d . . H112 H 0.6795 0.5434 0.8312 0.027 Uiso 1 1 calc R U C113 C 0.7043(7) 0.4740(5) 0.7582(4) 0.0317(15) Uani 1 1 d . . H113 H 0.7940 0.4689 0.7618 0.038 Uiso 1 1 calc R U C114 C 0.6418(6) 0.4377(4) 0.7122(3) 0.0246(12) Uani 1 1 d . . H114 H 0.6872 0.4085 0.6832 0.030 Uiso 1 1 calc R U C115 C 0.5099(5) 0.4450(4) 0.7092(2) 0.0178(10) Uani 1 1 d . . C116 C 0.4213(5) 0.5723(3) 0.8329(2) 0.0163(9) Uani 1 1 d . . C117 C 0.4298(5) 0.4079(3) 0.6616(3) 0.0177(10) Uani 1 1 d . . O111 O 0.3054(4) 0.5755(3) 0.81874(18) 0.0169(7) Uani 1 1 d . . O112 O 0.4725(4) 0.6056(3) 0.8767(2) 0.0228(8) Uani 1 1 d . . O113 O 0.3094(5) 0.4104(3) 0.6702(2) 0.0210(10) Uani 1 1 d . . O114 O 0.4824(5) 0.3814(3) 0.6171(2) 0.0252(9) Uani 1 1 d . . N121 N 0.0684(5) 0.3749(3) 0.7409(2) 0.0142(9) Uani 1 1 d . . C121 C 0.0727(5) 0.3240(3) 0.7862(3) 0.0172(9) Uani 1 1 d . . C122 C -0.0035(6) 0.2564(4) 0.7901(3) 0.0224(11) Uani 1 1 d . . H122 H 0.0012 0.2214 0.8230 0.027 Uiso 1 1 calc R U C123 C -0.0877(7) 0.2411(4) 0.7440(3) 0.0282(13) Uani 1 1 d . . H123 H -0.1420 0.1952 0.7456 0.034 Uiso 1 1 calc R U C124 C -0.0931(6) 0.2921(4) 0.6962(3) 0.0257(12) Uani 1 1 d . . H124 H -0.1484 0.2814 0.6641 0.031 Uiso 1 1 calc R U C125 C -0.0144(6) 0.3598(4) 0.6970(3) 0.0198(10) Uani 1 1 d . . C126 C 0.1696(5) 0.3476(3) 0.8325(2) 0.0161(9) Uani 1 1 d . . C127 C -0.0145(6) 0.4231(4) 0.6487(3) 0.0238(12) Uani 1 1 d . . O121 O 0.2413(4) 0.4066(3) 0.82016(18) 0.0168(7) Uani 1 1 d . . O122 O 0.1696(4) 0.3088(3) 0.8798(2) 0.0222(8) Uani 1 1 d . . O123 O 0.0512(4) 0.4864(2) 0.65949(19) 0.0223(9) Uani 1 1 d . . O124 O -0.0791(6) 0.4100(4) 0.6038(2) 0.0396(14) Uani 1 1 d . . N131 N 0.0993(5) 0.6367(3) 0.7285(2) 0.0166(9) Uani 1 1 d . . C131 C -0.0016(5) 0.6566(3) 0.7613(2) 0.0158(9) Uani 1 1 d . . C132 C -0.0690(6) 0.7263(4) 0.7530(3) 0.0215(11) Uani 1 1 d . . H132 H -0.1396 0.7387 0.7771 0.026 Uiso 1 1 calc R U C133 C -0.0319(7) 0.7794(4) 0.7082(3) 0.0249(12) Uani 1 1 d . . H133 H -0.0778 0.8280 0.7012 0.030 Uiso 1 1 calc R U C134 C 0.0717(6) 0.7599(4) 0.6745(3) 0.0237(12) Uani 1 1 d . . H134 H 0.0995 0.7949 0.6441 0.028 Uiso 1 1 calc R U C135 C 0.1352(6) 0.6869(4) 0.6864(2) 0.0180(10) Uani 1 1 d . . C136 C -0.0303(5) 0.5942(4) 0.8088(2) 0.0167(9) Uani 1 1 d . . C137 C 0.2462(5) 0.6576(4) 0.6510(2) 0.0181(10) Uani 1 1 d . . O131 O 0.0324(4) 0.5293(3) 0.80697(18) 0.0185(7) Uani 1 1 d . . O132 O -0.1145(4) 0.6122(3) 0.8448(2) 0.0263(9) Uani 1 1 d . . O133 O 0.2951(5) 0.5920(3) 0.6680(2) 0.0189(10) Uani 1 1 d . . O134 O 0.2838(5) 0.7016(3) 0.6094(2) 0.0255(9) Uani 1 1 d . . Gd2 Gd 0.68833(2) 0.00011(2) 0.76841(2) 0.01372(4) Uani 1 1 d . . N211 N 0.9281(4) -0.0126(3) 0.7465(2) 0.0179(9) Uani 1 1 d . U C211 C 0.9968(5) -0.0524(4) 0.7824(2) 0.0167(9) Uani 1 1 d . . C212 C 1.1282(6) -0.0551(4) 0.7751(3) 0.0239(12) Uani 1 1 d . . H212 H 1.1804 -0.0872 0.8001 0.029 Uiso 1 1 calc R U C213 C 1.1795(5) -0.0103(4) 0.7311(3) 0.0254(15) Uani 1 1 d . . H213 H 1.2692 -0.0104 0.7261 0.031 Uiso 1 1 calc R U C214 C 1.1048(5) 0.0354(4) 0.6933(3) 0.0245(12) Uani 1 1 d . . H214 H 1.1412 0.0671 0.6631 0.029 Uiso 1 1 calc R U C215 C 0.9719(5) 0.0326(4) 0.7020(3) 0.0196(10) Uani 1 1 d . . C216 C 0.9287(5) -0.0998(3) 0.8285(2) 0.0161(9) Uani 1 1 d . . C217 C 0.8752(6) 0.0771(4) 0.6654(3) 0.0199(10) Uani 1 1 d . . O211 O 0.8072(4) -0.0980(3) 0.8258(2) 0.0200(9) Uani 1 1 d . . O212 O 0.9934(4) -0.1356(3) 0.8656(2) 0.0224(8) Uani 1 1 d . . O213 O 0.7629(4) 0.0802(3) 0.68538(19) 0.0187(8) Uani 1 1 d . . O214 O 0.9074(4) 0.1075(3) 0.61809(19) 0.0244(9) Uani 1 1 d . . N221 N 0.6046(4) 0.1410(3) 0.7894(2) 0.0161(8) Uani 1 1 d . . C221 C 0.6560(5) 0.1853(3) 0.8327(3) 0.0171(9) Uani 1 1 d . . C222 C 0.6090(5) 0.2605(3) 0.8486(3) 0.0186(10) Uani 1 1 d . . H222 H 0.6471 0.2906 0.8795 0.022 Uiso 1 1 calc R U C223 C 0.5045(6) 0.2908(4) 0.8181(3) 0.0234(11) Uani 1 1 d . . H223 H 0.4705 0.3426 0.8275 0.028 Uiso 1 1 calc R U C224 C 0.4500(6) 0.2440(4) 0.7733(3) 0.0217(11) Uani 1 1 d . . H224 H 0.3783 0.2634 0.7521 0.026 Uiso 1 1 calc R U C225 C 0.5020(5) 0.1692(3) 0.7604(2) 0.0166(9) Uani 1 1 d . . C226 C 0.7670(5) 0.1446(3) 0.8639(3) 0.0177(10) Uani 1 1 d . . C227 C 0.4471(5) 0.1110(4) 0.7160(3) 0.0191(10) Uani 1 1 d . . O221 O 0.8037(4) 0.0770(3) 0.8418(2) 0.0183(8) Uani 1 1 d . . O222 O 0.8142(5) 0.1780(3) 0.9073(2) 0.0283(10) Uani 1 1 d . . O223 O 0.4981(4) 0.0416(3) 0.7147(2) 0.0206(8) Uani 1 1 d . . O224 O 0.3564(4) 0.1342(3) 0.6851(2) 0.0243(9) Uani 1 1 d . . N231 N 0.5496(5) -0.1219(3) 0.7713(2) 0.0172(8) Uani 1 1 d . . C231 C 0.4646(5) -0.1314(4) 0.8146(3) 0.0193(10) Uani 1 1 d . . C232 C 0.3824(6) -0.1966(4) 0.8159(3) 0.0268(13) Uani 1 1 d . . H232 H 0.3223 -0.2025 0.8465 0.032 Uiso 1 1 calc R U C233 C 0.3901(7) -0.2534(4) 0.7713(3) 0.0283(14) Uani 1 1 d . . H233 H 0.3338 -0.2985 0.7709 0.034 Uiso 1 1 calc R U C234 C 0.4789(7) -0.2452(4) 0.7273(3) 0.0278(14) Uani 1 1 d . . H234 H 0.4852 -0.2842 0.6969 0.033 Uiso 1 1 calc R U C235 C 0.5585(6) -0.1780(4) 0.7290(3) 0.0230(11) Uani 1 1 d . . C236 C 0.4653(5) -0.0643(4) 0.8595(3) 0.0198(10) Uani 1 1 d . . C237 C 0.6582(6) -0.1612(4) 0.6843(3) 0.0239(12) Uani 1 1 d . . O231 O 0.5417(4) -0.0066(3) 0.85091(17) 0.0205(8) Uani 1 1 d . . O232 O 0.3910(5) -0.0705(3) 0.9016(2) 0.0302(11) Uani 1 1 d . . O233 O 0.7136(4) -0.0944(3) 0.6875(2) 0.0227(9) Uani 1 1 d . . O234 O 0.6811(6) -0.2148(4) 0.6463(3) 0.0392(13) Uani 1 1 d . . Co1 Co 0.01080(6) 0.49356(6) 0.99567(3) 0.01341(13) Uani 1 1 d . . N11 N 0.1563(4) 0.4806(3) 1.0497(2) 0.0165(9) Uani 1 1 d . . H11C H 0.1430 0.5105 1.0825 0.020 Uiso 1 1 calc R U H11D H 0.1634 0.4277 1.0604 0.020 Uiso 1 1 calc R U C11 C 0.2767(5) 0.5075(6) 1.0212(2) 0.0220(11) Uani 1 1 d . . H11A H 0.3511 0.4807 1.0397 0.026 Uiso 1 1 calc R U H11B H 0.2871 0.5669 1.0249 0.026 Uiso 1 1 calc R U C12 C 0.2651(5) 0.4831(4) 0.9568(2) 0.0197(11) Uani 1 1 d . . H12A H 0.3355 0.5068 0.9339 0.024 Uiso 1 1 calc R U H12B H 0.2683 0.4234 0.9528 0.024 Uiso 1 1 calc R U N12 N 0.1403(4) 0.5147(3) 0.9356(2) 0.0178(10) Uani 1 1 d . . H12C H 0.1180 0.4898 0.9015 0.021 Uiso 1 1 calc R U H12D H 0.1460 0.5689 0.9287 0.021 Uiso 1 1 calc R U N13 N 0.0112(5) 0.3761(3) 0.9797(2) 0.0191(9) Uani 1 1 d . . H13C H 0.0768 0.3633 0.9556 0.023 Uiso 1 1 calc R U H13D H 0.0212 0.3480 1.0137 0.023 Uiso 1 1 calc R U C13 C -0.1116(6) 0.3545(4) 0.9516(3) 0.0264(13) Uani 1 1 d . . H13A H -0.1799 0.3516 0.9811 0.032 Uiso 1 1 calc R U H13B H -0.1052 0.3013 0.9318 0.032 Uiso 1 1 calc R U C14 C -0.1400(6) 0.4213(4) 0.9070(3) 0.0249(12) Uani 1 1 d . . H14A H -0.0802 0.4178 0.8738 0.030 Uiso 1 1 calc R U H14B H -0.2278 0.4155 0.8916 0.030 Uiso 1 1 calc R U N14 N -0.1255(4) 0.4999(5) 0.93713(18) 0.0181(7) Uani 1 1 d . . H14C H -0.1998 0.5134 0.9548 0.022 Uiso 1 1 calc R U H14D H -0.1070 0.5392 0.9106 0.022 Uiso 1 1 calc R U N15 N -0.1126(5) 0.4793(3) 1.0592(2) 0.0187(9) Uani 1 1 d . . H15C H -0.1894 0.4646 1.0439 0.022 Uiso 1 1 calc R U H15D H -0.0857 0.4391 1.0836 0.022 Uiso 1 1 calc R U C15 C -0.1258(6) 0.5569(4) 1.0927(3) 0.0227(11) Uani 1 1 d . . H15A H -0.0558 0.5625 1.1216 0.027 Uiso 1 1 calc R U H15B H -0.2078 0.5581 1.1137 0.027 Uiso 1 1 calc R U C16 C -0.1202(6) 0.6243(4) 1.0482(3) 0.0225(11) Uani 1 1 d . . H16A H -0.1968 0.6235 1.0228 0.027 Uiso 1 1 calc R U H16B H -0.1152 0.6776 1.0680 0.027 Uiso 1 1 calc R U N16 N -0.0032(5) 0.6095(3) 1.0129(2) 0.0177(8) Uani 1 1 d . . H16C H 0.0668 0.6264 1.0332 0.021 Uiso 1 1 calc R U H16D H -0.0076 0.6382 0.9789 0.021 Uiso 1 1 calc R U Co2 Co 0.40316(8) 0.56681(5) 0.49296(3) 0.01828(14) Uani 1 1 d . . N21 N 0.5335(5) 0.4863(3) 0.5110(2) 0.0212(10) Uani 1 1 d . . H21C H 0.4985 0.4448 0.5316 0.025 Uiso 1 1 calc R U H21D H 0.5652 0.4657 0.4771 0.025 Uiso 1 1 calc R U C21 C 0.6400(6) 0.5241(4) 0.5463(3) 0.0257(12) Uani 1 1 d . . H21A H 0.7007 0.5521 0.5203 0.031 Uiso 1 1 calc R U H21B H 0.6866 0.4820 0.5687 0.031 Uiso 1 1 calc R U C22 C 0.5778(6) 0.5843(4) 0.5876(3) 0.0251(12) Uani 1 1 d . . H22A H 0.5322 0.5553 0.6191 0.030 Uiso 1 1 calc R U H22B H 0.6430 0.6197 0.6058 0.030 Uiso 1 1 calc R U N22 N 0.4886(5) 0.6324(3) 0.5528(2) 0.0217(9) Uani 1 1 d . . H22C H 0.5313 0.6737 0.5352 0.026 Uiso 1 1 calc R U H22D H 0.4292 0.6546 0.5767 0.026 Uiso 1 1 calc R U N23 N 0.5057(5) 0.6181(4) 0.4324(2) 0.0231(10) Uani 1 1 d . . H23C H 0.5773 0.6395 0.4489 0.028 Uiso 1 1 calc R U H23D H 0.5298 0.5802 0.4058 0.028 Uiso 1 1 calc R U C23 C 0.4322(6) 0.6838(4) 0.4022(3) 0.0234(11) Uani 1 1 d . . H23A H 0.3815 0.6609 0.3695 0.028 Uiso 1 1 calc R U H23B H 0.4909 0.7250 0.3863 0.028 Uiso 1 1 calc R U C24 C 0.3457(7) 0.7216(4) 0.4469(3) 0.0265(12) Uani 1 1 d . . H24A H 0.3956 0.7539 0.4754 0.032 Uiso 1 1 calc R U H24B H 0.2829 0.7576 0.4275 0.032 Uiso 1 1 calc R U N24 N 0.2810(5) 0.6539(4) 0.4764(2) 0.0230(10) Uani 1 1 d . . H24C H 0.2171 0.6347 0.4531 0.028 Uiso 1 1 calc R U H24D H 0.2462 0.6717 0.5104 0.028 Uiso 1 1 calc R U N25 N 0.3242(5) 0.4939(5) 0.4346(2) 0.0223(10) Uani 1 1 d . . H25C H 0.3010 0.5230 0.4024 0.027 Uiso 1 1 calc R U H25D H 0.3817 0.4558 0.4233 0.027 Uiso 1 1 calc R U C25 C 0.2117(6) 0.4538(4) 0.4592(3) 0.0252(12) Uani 1 1 d . . H25A H 0.1953 0.4020 0.4386 0.030 Uiso 1 1 calc R U H25B H 0.1359 0.4889 0.4545 0.030 Uiso 1 1 calc R U C26 C 0.2375(7) 0.4381(5) 0.5234(3) 0.0280(13) Uani 1 1 d . . H26A H 0.1586 0.4207 0.5432 0.034 Uiso 1 1 calc R U H26B H 0.3023 0.3951 0.5281 0.034 Uiso 1 1 calc R U N26 N 0.2846(5) 0.5159(3) 0.5488(2) 0.0219(11) Uani 1 1 d . . H26C H 0.3253 0.5063 0.5834 0.026 Uiso 1 1 calc R U H26D H 0.2180 0.5497 0.5557 0.026 Uiso 1 1 calc R U O01 O -0.0914(4) 0.5702(3) 0.4592(2) 0.0357(12) Uani 1 1 d D . H01E H -0.1530 0.6031 0.4629 0.054 Uiso 1 1 d D U H01F H -0.0327 0.5924 0.4395 0.054 Uiso 1 1 d D U O02 O 0.6216(4) 0.7689(2) 1.0523(2) 0.0268(9) Uani 1 1 d D . H02E H 0.5982 0.7197 1.0550 0.040 Uiso 1 1 d D U H02F H 0.6868 0.7766 1.0738 0.040 Uiso 1 1 d D U O03 O 0.0255(5) 0.5975(3) 0.56666(15) 0.0337(11) Uani 1 1 d D . H03E H 0.0212 0.5708 0.5984 0.050 Uiso 1 1 d D U H03F H -0.0116 0.5708 0.5396 0.050 Uiso 1 1 d D U O04 O 0.2142(5) 0.2594(2) 0.6336(2) 0.0317(11) Uani 1 1 d D . H04E H 0.2377 0.3066 0.6439 0.048 Uiso 1 1 d D U H04F H 0.2486 0.2246 0.6562 0.048 Uiso 1 1 d D U O05 O 0.6842(3) 0.7205(3) 0.8582(2) 0.0331(11) Uani 1 1 d D . H05E H 0.6169 0.6961 0.8686 0.050 Uiso 1 1 d D U H05F H 0.7471 0.6883 0.8597 0.050 Uiso 1 1 d D U O06 O 0.5349(4) 0.8170(4) 0.5477(2) 0.0447(14) Uani 1 1 d D . H06E H 0.4623 0.8235 0.5631 0.067 Uiso 1 1 d D U H06F H 0.5896 0.8053 0.5739 0.067 Uiso 1 1 d D U O07 O 0.6090(4) 0.5317(2) 0.96663(18) 0.0284(10) Uani 1 1 d D . H07E H 0.5596 0.5519 0.9409 0.043 Uiso 1 1 d D U H07F H 0.6116 0.4805 0.9623 0.043 Uiso 1 1 d D U O08 O -0.1285(5) 0.7412(2) 0.5674(2) 0.0375(12) Uani 1 1 d D . H08E H -0.1290 0.6945 0.5832 0.056 Uiso 1 1 d D U H08F H -0.1764 0.7727 0.5868 0.056 Uiso 1 1 d D U O09 O 0.7362(5) 0.6963(3) 0.47135(18) 0.0375(13) Uani 1 1 d D . H09E H 0.7763 0.7236 0.4971 0.056 Uiso 1 1 d D U H09F H 0.7124 0.7273 0.4437 0.056 Uiso 1 1 d D U O10 O 0.4298(4) 0.9468(4) 0.62106(19) 0.0435(15) Uani 1 1 d D . H10E H 0.3590 0.9579 0.6048 0.065 Uiso 1 1 d D U H10F H 0.4364 0.9726 0.6531 0.065 Uiso 1 1 d D U O11 O 0.7660(4) 0.8122(4) 0.95436(16) 0.0441(16) Uani 1 1 d D . H11E H 0.7005 0.8022 0.9747 0.066 Uiso 1 1 d D U H11F H 0.7447 0.8150 0.9185 0.066 Uiso 1 1 d D U O12 O 0.5370(6) 0.6159(3) 1.0675(2) 0.0406(14) Uani 1 1 d D . H12E H 0.5666 0.5797 1.0449 0.061 Uiso 1 1 d D U H12F H 0.4948 0.5933 1.0946 0.061 Uiso 1 1 d D U O13 O 0.4281(5) 0.8697(4) 1.01526(16) 0.0416(14) Uani 1 1 d D . H13E H 0.4882 0.8431 1.0312 0.062 Uiso 1 1 d D U H13F H 0.4351 0.8671 0.9783 0.062 Uiso 1 1 d D U O14 O 0.0875(4) 0.8049(4) 0.4978(2) 0.0528(17) Uani 1 1 d D . H14E H 0.0108 0.7899 0.4927 0.079 Uiso 1 1 d D U H14F H 0.1103 0.8343 0.4691 0.079 Uiso 1 1 d D U O15 O 0.3094(5) 0.6920(4) 0.9500(2) 0.0520(18) Uani 1 1 d D . H15E H 0.3595 0.6844 0.9214 0.078 Uiso 1 1 d D U H15F H 0.2462 0.7201 0.9385 0.078 Uiso 1 1 d D U O16 O 0.0601(7) 0.7304(2) 0.9316(2) 0.065(2) Uani 1 1 d D . H16E H 0.0403 0.6968 0.9048 0.098 Uiso 1 1 d D U H16F H 0.0480 0.7784 0.9191 0.098 Uiso 1 1 d D U O17 O 0.2076(7) 0.9185(3) 0.5663(4) 0.089(3) Uani 1 1 d D . H17E H 0.1580 0.9528 0.5503 0.134 Uiso 1 1 d D U H17F H 0.1717 0.8723 0.5670 0.134 Uiso 1 1 d D U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd1 0.01407(9) 0.01166(8) 0.01546(9) -0.00050(14) -0.00094(6) -0.00055(14) N111 0.0147(13) 0.0097(15) 0.0148(14) 0.0043(11) -0.0072(11) 0.0051(10) C111 0.018(2) 0.015(2) 0.021(2) 0.0011(18) 0.0006(18) -0.0046(17) C112 0.018(2) 0.024(3) 0.025(3) -0.004(2) -0.0043(18) -0.0017(19) C113 0.020(3) 0.035(4) 0.040(4) -0.004(3) -0.002(3) 0.000(2) C114 0.019(3) 0.032(3) 0.023(3) -0.004(2) 0.002(2) 0.003(2) C115 0.019(2) 0.016(2) 0.018(2) 0.0004(19) -0.0018(18) 0.0014(18) C116 0.018(2) 0.012(2) 0.019(2) -0.0015(18) 0.0065(17) -0.0047(18) C117 0.018(2) 0.012(2) 0.023(3) -0.0018(19) 0.0007(19) 0.0034(18) O111 0.0144(16) 0.0141(17) 0.0224(19) -0.0033(15) 0.0017(13) -0.0014(14) O112 0.0221(19) 0.023(2) 0.023(2) -0.0060(17) -0.0020(16) -0.0065(17) O113 0.017(2) 0.022(2) 0.025(3) -0.005(2) -0.0011(18) 0.0006(18) O114 0.031(2) 0.026(2) 0.019(2) -0.0032(17) 0.0056(17) -0.0010(19) N121 0.012(2) 0.016(2) 0.015(2) -0.0023(17) -0.0005(16) 0.0007(16) C121 0.018(2) 0.012(2) 0.022(3) -0.0012(19) 0.0035(18) -0.0009(18) C122 0.023(3) 0.016(2) 0.027(3) 0.000(2) 0.002(2) -0.005(2) C123 0.028(3) 0.020(3) 0.036(4) -0.008(3) 0.001(3) -0.008(2) C124 0.023(3) 0.026(3) 0.028(3) -0.008(2) -0.003(2) -0.006(2) C125 0.021(2) 0.018(2) 0.021(3) -0.005(2) 0.0011(19) -0.001(2) C126 0.018(2) 0.0107(19) 0.020(2) -0.0009(18) 0.0002(18) 0.0036(17) C127 0.021(3) 0.025(3) 0.025(3) -0.005(2) -0.007(2) 0.000(2) O121 0.0177(18) 0.0156(17) 0.0172(18) 0.0045(14) -0.0037(14) -0.0036(14) O122 0.025(2) 0.0183(19) 0.023(2) 0.0062(16) 0.0018(16) -0.0001(16) O123 0.0220(18) 0.019(2) 0.026(2) 0.0005(15) -0.0050(15) -0.0017(14) O124 0.052(3) 0.032(3) 0.034(3) 0.006(2) -0.024(2) -0.011(3) N131 0.020(2) 0.015(2) 0.015(2) 0.0000(17) 0.0027(17) -0.0011(18) C131 0.018(2) 0.013(2) 0.016(2) -0.0027(18) 0.0004(17) 0.0000(17) C132 0.022(3) 0.016(2) 0.027(3) 0.002(2) 0.002(2) 0.004(2) C133 0.029(3) 0.019(3) 0.027(3) -0.002(2) 0.001(2) 0.007(2) C134 0.031(3) 0.015(2) 0.025(3) 0.003(2) 0.000(2) 0.003(2) C135 0.021(2) 0.016(2) 0.017(2) 0.0007(19) -0.0008(18) 0.0046(19) C136 0.012(2) 0.019(2) 0.019(2) 0.0017(19) 0.0001(17) -0.0004(17) C137 0.020(2) 0.017(2) 0.018(2) -0.0012(19) 0.0021(18) 0.0001(19) O131 0.0178(17) 0.0164(17) 0.0215(18) 0.0013(15) 0.0024(14) 0.0017(14) O132 0.025(2) 0.025(2) 0.029(2) 0.0005(19) 0.0082(17) 0.0065(18) O133 0.025(2) 0.015(2) 0.017(2) 0.0009(17) 0.0024(18) 0.0036(18) O134 0.033(2) 0.023(2) 0.021(2) 0.0058(17) 0.0063(17) 0.0052(18) Gd2 0.01182(8) 0.01142(8) 0.01794(10) 0.00003(14) 0.00159(6) -0.00084(14) N211 0.0151(14) 0.0160(18) 0.0227(15) -0.0007(13) 0.0048(12) 0.0085(12) C211 0.011(2) 0.020(2) 0.020(2) -0.001(2) 0.0005(17) 0.0008(17) C212 0.017(2) 0.026(3) 0.028(3) 0.000(2) 0.003(2) 0.001(2) C213 0.013(2) 0.028(4) 0.035(3) -0.003(3) 0.0005(19) 0.009(2) C214 0.014(2) 0.033(3) 0.027(3) 0.005(2) 0.0058(19) -0.004(2) C215 0.016(2) 0.020(2) 0.023(3) 0.002(2) 0.0047(18) -0.0036(19) C216 0.016(2) 0.013(2) 0.019(2) -0.0014(18) 0.0012(17) 0.0051(17) C217 0.022(2) 0.017(2) 0.021(2) -0.002(2) 0.0021(19) -0.004(2) O211 0.021(2) 0.0145(19) 0.024(2) 0.0030(17) 0.0040(17) 0.0004(16) O212 0.023(2) 0.0185(19) 0.026(2) 0.0019(16) -0.0046(16) 0.0034(16) O213 0.0137(17) 0.019(2) 0.023(2) 0.0065(16) 0.0056(15) 0.0003(15) O214 0.022(2) 0.033(2) 0.0187(19) 0.0041(18) 0.0012(15) -0.0040(18) N221 0.0133(19) 0.0150(19) 0.020(2) 0.0010(17) 0.0036(16) 0.0026(15) C221 0.016(2) 0.011(2) 0.024(3) 0.0028(19) 0.0005(18) -0.0002(17) C222 0.018(2) 0.014(2) 0.024(3) 0.0013(19) 0.0030(19) 0.0033(18) C223 0.029(3) 0.016(2) 0.025(3) 0.001(2) 0.004(2) 0.005(2) C224 0.019(3) 0.020(3) 0.026(3) 0.005(2) -0.002(2) 0.008(2) C225 0.015(2) 0.016(2) 0.019(2) 0.0026(19) -0.0004(17) 0.0006(18) C226 0.013(2) 0.015(2) 0.024(3) 0.003(2) 0.0005(18) -0.0011(17) C227 0.017(2) 0.016(2) 0.024(3) 0.002(2) -0.0010(19) -0.0027(19) O221 0.0163(17) 0.0125(18) 0.026(2) 0.0037(16) -0.0012(15) -0.0001(15) O222 0.039(3) 0.0155(19) 0.030(2) -0.0007(18) -0.014(2) 0.0021(18) O223 0.0145(17) 0.0158(17) 0.032(2) -0.0021(16) -0.0007(15) -0.0004(14) O224 0.022(2) 0.024(2) 0.027(2) 0.0000(18) -0.0041(16) 0.0023(17) N231 0.015(2) 0.0145(19) 0.022(2) 0.0041(17) -0.0048(17) -0.0009(16) C231 0.014(2) 0.017(2) 0.026(3) 0.004(2) -0.0032(19) -0.0021(18) C232 0.020(3) 0.023(3) 0.037(3) 0.015(3) 0.000(2) -0.005(2) C233 0.030(3) 0.020(3) 0.034(3) 0.011(3) -0.009(3) -0.009(3) C234 0.034(3) 0.013(2) 0.036(4) 0.002(2) -0.012(3) -0.005(2) C235 0.024(3) 0.018(2) 0.027(3) 0.000(2) -0.006(2) -0.004(2) C236 0.015(2) 0.020(2) 0.024(3) 0.005(2) 0.0039(19) 0.0002(19) C237 0.022(3) 0.023(3) 0.026(3) -0.006(2) -0.003(2) 0.000(2) O231 0.0200(16) 0.016(2) 0.0250(17) -0.0038(18) 0.0058(13) -0.0001(17) O232 0.024(2) 0.037(3) 0.030(2) 0.010(2) 0.0120(18) 0.003(2) O233 0.020(2) 0.0153(19) 0.033(2) -0.0023(17) 0.0053(18) -0.0012(16) O234 0.039(3) 0.039(3) 0.040(3) -0.024(3) 0.004(2) -0.008(2) Co1 0.0129(2) 0.0113(3) 0.0161(3) 0.0003(3) 0.00016(19) -0.0014(3) N11 0.0156(19) 0.021(2) 0.0135(18) -0.0001(15) 0.0008(14) -0.0017(15) C11 0.0113(16) 0.032(3) 0.023(2) 0.002(3) -0.0036(14) 0.000(3) C12 0.016(2) 0.025(3) 0.018(2) 0.0006(19) 0.0011(17) -0.0067(18) N12 0.0186(18) 0.017(3) 0.0181(18) 0.0012(16) 0.0013(14) -0.0015(15) N13 0.019(2) 0.016(2) 0.022(2) 0.0002(18) 0.0007(17) -0.0014(17) C13 0.026(3) 0.017(2) 0.036(3) -0.007(2) 0.001(2) -0.006(2) C14 0.022(3) 0.024(3) 0.029(3) -0.008(2) -0.005(2) -0.001(2) N14 0.0139(15) 0.0165(16) 0.0237(18) -0.001(3) -0.0014(13) -0.003(3) N15 0.018(2) 0.0172(19) 0.021(2) 0.0011(16) 0.0005(17) -0.0009(15) C15 0.021(3) 0.023(3) 0.024(3) -0.006(2) 0.002(2) 0.004(2) C16 0.020(3) 0.018(2) 0.030(3) -0.003(2) 0.002(2) 0.003(2) N16 0.022(2) 0.0131(19) 0.018(2) -0.0014(17) -0.0002(17) -0.0016(16) Co2 0.0193(3) 0.0189(3) 0.0167(3) 0.0013(3) 0.0018(3) -0.0017(3) N21 0.022(2) 0.017(3) 0.024(2) -0.0001(17) 0.0059(17) -0.0019(16) C21 0.021(3) 0.025(3) 0.031(3) 0.003(2) -0.001(2) 0.000(2) C22 0.024(3) 0.025(3) 0.027(3) 0.004(2) -0.003(2) -0.002(2) N22 0.026(2) 0.019(2) 0.021(2) 0.0026(18) 0.0004(18) -0.0050(19) N23 0.022(2) 0.024(2) 0.023(2) 0.000(2) 0.0036(18) 0.000(2) C23 0.025(3) 0.021(3) 0.024(3) 0.006(2) 0.001(2) -0.005(2) C24 0.033(3) 0.023(3) 0.024(3) 0.004(2) -0.002(2) 0.000(2) N24 0.025(2) 0.025(2) 0.019(2) 0.0005(19) -0.0025(18) 0.001(2) N25 0.025(2) 0.023(3) 0.0186(19) 0.000(2) -0.0001(15) 0.000(2) C25 0.025(3) 0.024(3) 0.026(3) 0.000(2) 0.003(2) -0.002(2) C26 0.030(3) 0.027(3) 0.027(3) 0.000(3) 0.003(3) -0.004(3) N26 0.023(2) 0.020(3) 0.023(2) 0.0005(18) 0.0010(16) -0.0056(17) O01 0.031(3) 0.038(3) 0.037(3) 0.001(2) 0.009(2) 0.007(2) O02 0.026(2) 0.022(2) 0.033(2) 0.0041(19) -0.0013(18) -0.0015(18) O03 0.039(3) 0.035(3) 0.027(2) 0.004(2) -0.003(2) -0.004(2) O04 0.035(3) 0.020(2) 0.040(3) -0.004(2) -0.003(2) 0.0042(19) O05 0.029(3) 0.029(3) 0.041(3) -0.008(2) 0.003(2) 0.000(2) O06 0.058(4) 0.030(3) 0.046(3) -0.002(3) 0.002(3) 0.003(3) O07 0.022(2) 0.039(3) 0.024(2) -0.0017(19) -0.0015(16) -0.0018(19) O08 0.046(3) 0.036(3) 0.031(3) 0.001(2) -0.002(2) 0.008(3) O09 0.037(3) 0.044(3) 0.031(3) 0.008(2) -0.004(2) -0.008(3) O10 0.041(3) 0.054(4) 0.036(3) -0.010(3) 0.006(2) -0.001(3) O11 0.059(4) 0.044(3) 0.029(3) -0.010(2) 0.009(3) -0.028(3) O12 0.058(4) 0.021(2) 0.043(3) -0.002(2) 0.026(3) -0.010(2) O13 0.035(3) 0.054(4) 0.036(3) 0.017(3) 0.008(2) 0.014(3) O14 0.049(4) 0.060(5) 0.049(4) 0.008(3) -0.006(3) 0.002(3) O15 0.061(4) 0.052(4) 0.043(3) 0.000(3) 0.014(3) 0.025(3) O16 0.071(5) 0.061(5) 0.064(5) 0.043(4) -0.011(4) -0.023(4) O17 0.103(7) 0.070(6) 0.094(7) 0.004(5) -0.054(6) -0.017(6) 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' 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' Co Co 0.3494 0.9721 '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 O121 Gd1 O131 76.28(14) O121 Gd1 O111 72.30(14) O131 Gd1 O111 75.58(14) O121 Gd1 O133 147.67(17) O131 Gd1 O133 126.77(16) O111 Gd1 O133 90.59(16) O121 Gd1 O113 92.16(17) O131 Gd1 O113 150.98(17) O111 Gd1 O113 126.65(16) O133 Gd1 O113 76.02(13) O121 Gd1 O123 127.68(14) O131 Gd1 O123 90.22(15) O111 Gd1 O123 152.48(14) O133 Gd1 O123 79.07(17) O113 Gd1 O123 75.78(17) O121 Gd1 N121 63.78(15) O131 Gd1 N121 74.39(15) O111 Gd1 N121 131.20(15) O133 Gd1 N121 138.19(17) O113 Gd1 N121 76.62(17) O123 Gd1 N121 63.90(15) O121 Gd1 N131 135.38(15) O131 Gd1 N131 63.86(15) O111 Gd1 N131 78.86(16) O133 Gd1 N131 63.07(17) O113 Gd1 N131 132.46(18) O123 Gd1 N131 73.71(16) N121 Gd1 N131 119.12(17) O121 Gd1 N111 74.05(14) O131 Gd1 N111 135.02(14) O111 Gd1 N111 63.64(14) O133 Gd1 N111 73.78(16) O113 Gd1 N111 63.03(16) O123 Gd1 N111 134.75(15) N121 Gd1 N111 119.29(14) N131 Gd1 N111 121.58(15) C115 N111 C111 120.4(5) C115 N111 Gd1 120.2(3) C111 N111 Gd1 119.4(4) N111 C111 C112 121.0(5) N111 C111 C116 114.7(5) C112 C111 C116 124.3(5) C111 C112 C113 118.5(6) C111 C112 H112 120.8 C113 C112 H112 120.8 C114 C113 C112 120.3(6) C114 C113 H113 119.9 C112 C113 H113 119.9 C113 C114 C115 118.0(6) C113 C114 H114 121.0 C115 C114 H114 121.0 N111 C115 C114 121.8(5) N111 C115 C117 114.7(5) C114 C115 C117 123.5(5) O111 C116 O112 126.5(5) O111 C116 C111 116.1(5) O112 C116 C111 117.4(5) O114 C117 O113 125.6(6) O114 C117 C115 119.1(5) O113 C117 C115 115.1(5) C116 O111 Gd1 125.9(3) C117 O113 Gd1 124.8(4) C121 N121 C125 118.7(5) C121 N121 Gd1 120.6(4) C125 N121 Gd1 120.6(4) N121 C121 C122 123.0(6) N121 C121 C126 113.6(5) C122 C121 C126 123.5(5) C121 C122 C123 117.7(6) C121 C122 H122 121.2 C123 C122 H122 121.2 C124 C123 C122 120.7(6) C124 C123 H123 119.7 C122 C123 H123 119.7 C123 C124 C125 117.4(6) C123 C124 H124 121.3 C125 C124 H124 121.3 N121 C125 C124 122.6(6) N121 C125 C127 114.3(5) C124 C125 C127 123.1(6) O122 C126 O121 126.0(5) O122 C126 C121 117.8(5) O121 C126 C121 116.1(5) O124 C127 O123 126.3(7) O124 C127 C125 118.5(6) O123 C127 C125 115.2(5) C126 O121 Gd1 124.5(4) C127 O123 Gd1 125.0(4) C135 N131 C131 118.9(5) C135 N131 Gd1 120.3(4) C131 N131 Gd1 120.5(4) N131 C131 C132 122.7(5) N131 C131 C136 113.1(5) C132 C131 C136 124.2(5) C131 C132 C133 118.7(6) C131 C132 H132 120.7 C133 C132 H132 120.7 C134 C133 C132 119.2(6) C134 C133 H133 120.4 C132 C133 H133 120.4 C133 C134 C135 118.0(6) C133 C134 H134 121.0 C135 C134 H134 121.0 N131 C135 C134 122.6(6) N131 C135 C137 114.6(5) C134 C135 C137 122.8(5) O132 C136 O131 126.7(5) O132 C136 C131 117.0(5) O131 C136 C131 116.4(5) O133 C137 O134 126.7(6) O133 C137 C135 115.3(5) O134 C137 C135 118.0(5) C136 O131 Gd1 125.6(4) C137 O133 Gd1 125.7(4) O221 Gd2 O211 73.81(17) O221 Gd2 O233 143.59(15) O211 Gd2 O233 85.70(16) O221 Gd2 O223 127.39(15) O211 Gd2 O223 151.40(15) O233 Gd2 O223 83.70(16) O221 Gd2 O213 95.35(15) O211 Gd2 O213 127.85(15) O233 Gd2 O213 73.68(16) O223 Gd2 O213 73.93(15) O221 Gd2 O231 78.73(15) O211 Gd2 O231 82.98(16) O233 Gd2 O231 129.01(17) O223 Gd2 O231 83.25(15) O213 Gd2 O231 146.06(16) O221 Gd2 N231 134.15(16) O211 Gd2 N231 75.26(16) O233 Gd2 N231 64.46(16) O223 Gd2 N231 76.19(15) O213 Gd2 N231 130.43(16) O231 Gd2 N231 64.57(17) O221 Gd2 N221 63.95(15) O211 Gd2 N221 133.50(16) O233 Gd2 N221 140.50(16) O223 Gd2 N221 63.46(15) O213 Gd2 N221 76.42(15) O231 Gd2 N221 70.95(17) N231 Gd2 N221 122.23(16) O221 Gd2 N211 72.06(15) O211 Gd2 N211 63.29(15) O233 Gd2 N211 71.88(16) O223 Gd2 N211 136.36(15) O213 Gd2 N211 64.85(15) O231 Gd2 N211 140.06(15) N231 Gd2 N211 120.86(16) N221 Gd2 N211 116.88(15) C211 N211 C215 125.3(5) C211 N211 Gd2 117.9(4) C215 N211 Gd2 116.2(4) N211 C211 C212 119.9(6) N211 C211 C216 116.8(5) C212 C211 C216 123.1(5) C213 C212 C211 117.9(6) C213 C212 H212 121.0 C211 C212 H212 121.0 C212 C213 C214 122.0(5) C212 C213 H213 119.0 C214 C213 H213 119.0 C213 C214 C215 116.8(6) C213 C214 H214 121.6 C215 C214 H214 121.6 N211 C215 C214 117.9(5) N211 C215 C217 117.3(5) C214 C215 C217 124.8(5) O212 C216 O211 126.1(6) O212 C216 C211 118.1(5) O211 C216 C211 115.8(5) O214 C217 O213 123.9(6) O214 C217 C215 119.7(5) O213 C217 C215 116.4(5) C216 O211 Gd2 123.6(4) C217 O213 Gd2 124.2(4) C221 N221 C225 119.6(5) C221 N221 Gd2 120.1(4) C225 N221 Gd2 120.1(4) N221 C221 C222 122.6(5) N221 C221 C226 114.2(5) C222 C221 C226 123.2(5) C221 C222 C223 118.2(6) C221 C222 H222 120.9 C223 C222 H222 120.9 C222 C223 C224 119.0(6) C222 C223 H223 120.5 C224 C223 H223 120.5 C225 C224 C223 119.2(6) C225 C224 H224 120.4 C223 C224 H224 120.4 N221 C225 C224 121.4(5) N221 C225 C227 114.4(5) C224 C225 C227 124.1(5) O222 C226 O221 125.6(5) O222 C226 C221 118.9(5) O221 C226 C221 115.6(5) O224 C227 O223 126.1(6) O224 C227 C225 118.4(5) O223 C227 C225 115.6(5) C226 O221 Gd2 125.2(4) C227 O223 Gd2 126.0(4) C235 N231 C231 119.9(5) C235 N231 Gd2 119.8(4) C231 N231 Gd2 120.4(4) N231 C231 C232 121.7(6) N231 C231 C236 114.4(5) C232 C231 C236 123.8(6) C231 C232 C233 118.0(6) C231 C232 H232 121.0 C233 C232 H232 121.0 C234 C233 C232 120.7(6) C234 C233 H233 119.6 C232 C233 H233 119.6 C233 C234 C235 117.9(7) C233 C234 H234 121.1 C235 C234 H234 121.1 N231 C235 C234 121.8(6) N231 C235 C237 114.6(5) C234 C235 C237 123.7(6) O232 C236 O231 125.7(6) O232 C236 C231 117.6(6) O231 C236 C231 116.6(5) O233 C237 O234 124.6(7) O233 C237 C235 116.9(6) O234 C237 C235 118.5(6) C236 O231 Gd2 123.9(4) C237 O233 Gd2 123.8(4) N14 Co1 N16 91.7(3) N14 Co1 N15 91.6(2) N16 Co1 N15 85.3(2) N14 Co1 N11 174.8(2) N16 Co1 N11 92.2(2) N15 Co1 N11 92.1(2) N14 Co1 N13 85.9(3) N16 Co1 N13 175.7(2) N15 Co1 N13 91.2(2) N11 Co1 N13 90.4(2) N14 Co1 N12 91.11(19) N16 Co1 N12 91.2(2) N15 Co1 N12 175.6(2) N11 Co1 N12 85.39(19) N13 Co1 N12 92.4(2) C11 N11 Co1 110.5(3) C11 N11 H11C 109.5 Co1 N11 H11C 109.5 C11 N11 H11D 109.5 Co1 N11 H11D 109.5 H11C N11 H11D 108.1 N11 C11 C12 106.2(5) N11 C11 H11A 110.5 C12 C11 H11A 110.5 N11 C11 H11B 110.5 C12 C11 H11B 110.5 H11A C11 H11B 108.7 N12 C12 C11 106.6(5) N12 C12 H12A 110.4 C11 C12 H12A 110.4 N12 C12 H12B 110.4 C11 C12 H12B 110.4 H12A C12 H12B 108.6 C12 N12 Co1 108.7(3) C12 N12 H12C 109.9 Co1 N12 H12C 109.9 C12 N12 H12D 109.9 Co1 N12 H12D 109.9 H12C N12 H12D 108.3 C13 N13 Co1 108.3(4) C13 N13 H13C 110.0 Co1 N13 H13C 110.0 C13 N13 H13D 110.0 Co1 N13 H13D 110.0 H13C N13 H13D 108.4 N13 C13 C14 106.4(5) N13 C13 H13A 110.5 C14 C13 H13A 110.5 N13 C13 H13B 110.5 C14 C13 H13B 110.5 H13A C13 H13B 108.6 N14 C14 C13 107.6(5) N14 C14 H14A 110.2 C13 C14 H14A 110.2 N14 C14 H14B 110.2 C13 C14 H14B 110.2 H14A C14 H14B 108.5 C14 N14 Co1 110.2(4) C14 N14 H14C 109.6 Co1 N14 H14C 109.6 C14 N14 H14D 109.6 Co1 N14 H14D 109.6 H14C N14 H14D 108.1 C15 N15 Co1 109.8(4) C15 N15 H15C 109.7 Co1 N15 H15C 109.7 C15 N15 H15D 109.7 Co1 N15 H15D 109.7 H15C N15 H15D 108.2 N15 C15 C16 106.3(5) N15 C15 H15A 110.5 C16 C15 H15A 110.5 N15 C15 H15B 110.5 C16 C15 H15B 110.5 H15A C15 H15B 108.7 N16 C16 C15 106.3(5) N16 C16 H16A 110.5 C15 C16 H16A 110.5 N16 C16 H16B 110.5 C15 C16 H16B 110.5 H16A C16 H16B 108.7 C16 N16 Co1 109.3(4) C16 N16 H16C 109.8 Co1 N16 H16C 109.8 C16 N16 H16D 109.8 Co1 N16 H16D 109.8 H16C N16 H16D 108.3 N21 Co2 N23 93.1(2) N21 Co2 N22 84.9(2) N23 Co2 N22 90.1(2) N21 Co2 N24 175.9(2) N23 Co2 N24 84.8(2) N22 Co2 N24 91.5(2) N21 Co2 N25 91.1(2) N23 Co2 N25 91.0(2) N22 Co2 N25 175.9(3) N24 Co2 N25 92.5(2) N21 Co2 N26 91.1(2) N23 Co2 N26 174.3(2) N22 Co2 N26 94.1(2) N24 Co2 N26 91.2(2) N25 Co2 N26 85.1(2) C21 N21 Co2 110.4(4) C21 N21 H21C 109.6 Co2 N21 H21C 109.6 C21 N21 H21D 109.6 Co2 N21 H21D 109.6 H21C N21 H21D 108.1 N21 C21 C22 106.4(5) N21 C21 H21A 110.5 C22 C21 H21A 110.5 N21 C21 H21B 110.5 C22 C21 H21B 110.5 H21A C21 H21B 108.6 N22 C22 C21 107.0(5) N22 C22 H22A 110.3 C21 C22 H22A 110.3 N22 C22 H22B 110.3 C21 C22 H22B 110.3 H22A C22 H22B 108.6 C22 N22 Co2 111.7(4) C22 N22 H22C 109.3 Co2 N22 H22C 109.3 C22 N22 H22D 109.3 Co2 N22 H22D 109.3 H22C N22 H22D 107.9 C23 N23 Co2 110.8(4) C23 N23 H23C 109.5 Co2 N23 H23C 109.5 C23 N23 H23D 109.5 Co2 N23 H23D 109.5 H23C N23 H23D 108.1 N23 C23 C24 107.4(5) N23 C23 H23A 110.2 C24 C23 H23A 110.2 N23 C23 H23B 110.2 C24 C23 H23B 110.2 H23A C23 H23B 108.5 N24 C24 C23 106.2(5) N24 C24 H24A 110.5 C23 C24 H24A 110.5 N24 C24 H24B 110.5 C23 C24 H24B 110.5 H24A C24 H24B 108.7 C24 N24 Co2 109.8(4) C24 N24 H24C 109.7 Co2 N24 H24C 109.7 C24 N24 H24D 109.7 Co2 N24 H24D 109.7 H24C N24 H24D 108.2 C25 N25 Co2 110.5(4) C25 N25 H25C 109.5 Co2 N25 H25C 109.5 C25 N25 H25D 109.5 Co2 N25 H25D 109.5 H25C N25 H25D 108.1 N25 C25 C26 108.0(5) N25 C25 H25A 110.1 C26 C25 H25A 110.1 N25 C25 H25B 110.1 C26 C25 H25B 110.1 H25A C25 H25B 108.4 N26 C26 C25 106.8(6) N26 C26 H26A 110.4 C25 C26 H26A 110.4 N26 C26 H26B 110.4 C25 C26 H26B 110.4 H26A C26 H26B 108.6 C26 N26 Co2 108.8(4) C26 N26 H26C 109.9 Co2 N26 H26C 109.9 C26 N26 H26D 109.9 Co2 N26 H26D 109.9 H26C N26 H26D 108.3 H01E O01 H01F 109.4 H02E O02 H02F 109.6 H03E O03 H03F 109.0 H04E O04 H04F 109.2 H05E O05 H05F 109.9 H06E O06 H06F 109.9 H07E O07 H07F 109.3 H08E O08 H08F 109.1 H09E O09 H09F 109.7 H10E O10 H10F 109.6 H11E O11 H11F 109.2 H12E O12 H12F 109.3 H13E O13 H13F 109.3 H14E O14 H14F 109.3 H15E O15 H15F 109.2 H16E O16 H16F 109.2 H17E O17 H17F 109.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Gd1 O121 2.429(4) Gd1 O131 2.430(4) Gd1 O111 2.432(4) Gd1 O133 2.434(5) Gd1 O113 2.440(5) Gd1 O123 2.443(4) Gd1 N121 2.511(5) Gd1 N131 2.524(5) Gd1 N111 2.547(4) N111 C115 1.327(7) N111 C111 1.342(7) C111 C112 1.385(8) C111 C116 1.510(8) C112 C113 1.387(10) C112 H112 0.9500 C113 C114 1.374(10) C113 H113 0.9500 C114 C115 1.393(8) C114 H114 0.9500 C115 C117 1.501(8) C116 O111 1.259(7) C116 O112 1.260(7) C117 O114 1.242(7) C117 O113 1.282(8) N121 C121 1.334(8) N121 C125 1.348(8) C121 C122 1.376(8) C121 C126 1.516(8) C122 C123 1.394(10) C122 H122 0.9500 C123 C124 1.380(10) C123 H123 0.9500 C124 C125 1.389(9) C124 H124 0.9500 C125 C127 1.518(9) C126 O122 1.256(7) C126 O121 1.264(7) C127 O124 1.246(8) C127 O123 1.276(8) N131 C135 1.326(8) N131 C131 1.343(7) C131 C132 1.363(8) C131 C136 1.528(8) C132 C133 1.406(9) C132 H132 0.9500 C133 C134 1.376(9) C133 H133 0.9500 C134 C135 1.403(8) C134 H134 0.9500 C135 C137 1.504(8) C136 O132 1.250(7) C136 O131 1.258(7) C137 O133 1.258(8) C137 O134 1.262(7) Gd2 O221 2.424(5) Gd2 O211 2.424(5) Gd2 O233 2.434(5) Gd2 O223 2.438(4) Gd2 O213 2.446(4) Gd2 O231 2.447(4) Gd2 N231 2.486(5) Gd2 N221 2.533(5) Gd2 N211 2.581(4) N211 C211 1.272(7) N211 C215 1.345(7) C211 C212 1.393(8) C211 C216 1.498(8) C212 C213 1.364(9) C212 H212 0.9500 C213 C214 1.386(9) C213 H213 0.9500 C214 C215 1.413(8) C214 H214 0.9500 C215 C217 1.504(9) C216 O212 1.235(7) C216 O211 1.279(7) C217 O214 1.240(7) C217 O213 1.270(7) N221 C221 1.341(8) N221 C225 1.345(7) C221 C222 1.386(8) C221 C226 1.519(8) C222 C223 1.390(9) C222 H222 0.9500 C223 C224 1.402(9) C223 H223 0.9500 C224 C225 1.382(9) C224 H224 0.9500 C225 C227 1.509(8) C226 O222 1.237(7) C226 O221 1.284(7) C227 O224 1.243(7) C227 O223 1.266(7) N231 C235 1.342(8) N231 C231 1.348(8) C231 C232 1.380(8) C231 C236 1.509(9) C232 C233 1.389(11) C232 H232 0.9500 C233 C234 1.383(11) C233 H233 0.9500 C234 C235 1.389(9) C234 H234 0.9500 C235 C237 1.495(10) C236 O232 1.248(7) C236 O231 1.262(8) C237 O233 1.249(8) C237 O234 1.265(8) Co1 N14 1.957(4) Co1 N16 1.959(5) Co1 N15 1.967(5) Co1 N11 1.971(5) Co1 N13 1.972(5) Co1 N12 1.972(5) N11 C11 1.495(7) N11 H11C 0.9100 N11 H11D 0.9100 C11 C12 1.531(8) C11 H11A 0.9900 C11 H11B 0.9900 C12 N12 1.491(7) C12 H12A 0.9900 C12 H12B 0.9900 N12 H12C 0.9100 N12 H12D 0.9100 N13 C13 1.482(8) N13 H13C 0.9100 N13 H13D 0.9100 C13 C14 1.529(10) C13 H13A 0.9900 C13 H13B 0.9900 C14 N14 1.476(9) C14 H14A 0.9900 C14 H14B 0.9900 N14 H14C 0.9100 N14 H14D 0.9100 N15 C15 1.500(8) N15 H15C 0.9100 N15 H15D 0.9100 C15 C16 1.509(9) C15 H15A 0.9900 C15 H15B 0.9900 C16 N16 1.496(8) C16 H16A 0.9900 C16 H16B 0.9900 N16 H16C 0.9100 N16 H16D 0.9100 Co2 N21 1.951(5) Co2 N23 1.953(5) Co2 N22 1.957(5) Co2 N24 1.963(6) Co2 N25 1.975(6) Co2 N26 1.977(5) N21 C21 1.510(8) N21 H21C 0.9100 N21 H21D 0.9100 C21 C22 1.522(10) C21 H21A 0.9900 C21 H21B 0.9900 C22 N22 1.462(8) C22 H22A 0.9900 C22 H22B 0.9900 N22 H22C 0.9100 N22 H22D 0.9100 N23 C23 1.497(8) N23 H23C 0.9100 N23 H23D 0.9100 C23 C24 1.506(10) C23 H23A 0.9900 C23 H23B 0.9900 C24 N24 1.474(9) C24 H24A 0.9900 C24 H24B 0.9900 N24 H24C 0.9100 N24 H24D 0.9100 N25 C25 1.471(8) N25 H25C 0.9100 N25 H25D 0.9100 C25 C26 1.512(9) C25 H25A 0.9900 C25 H25B 0.9900 C26 N26 1.492(9) C26 H26A 0.9900 C26 H26B 0.9900 N26 H26C 0.9100 N26 H26D 0.9100 O01 H01E 0.8497 O01 H01F 0.8503 O02 H02E 0.8498 O02 H02F 0.8497 O03 H03E 0.8508 O03 H03F 0.8504 O04 H04E 0.8502 O04 H04F 0.8508 O05 H05E 0.8496 O05 H05F 0.8494 O06 H06E 0.8498 O06 H06F 0.8501 O07 H07E 0.8502 O07 H07F 0.8502 O08 H08E 0.8508 O08 H08F 0.8502 O09 H09E 0.8500 O09 H09F 0.8503 O10 H10E 0.8505 O10 H10F 0.8504 O11 H11E 0.8503 O11 H11F 0.8500 O12 H12E 0.8500 O12 H12F 0.8499 O13 H13E 0.8501 O13 H13F 0.8504 O14 H14E 0.8514 O14 H14F 0.8506 O15 H15E 0.8506 O15 H15F 0.8502 O16 H16E 0.8499 O16 H16F 0.8507 O17 H17E 0.8507 O17 H17F 0.8504 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N11 H11C O221 0.91 2.12 2.973(6) 155.8 2_657 N11 H11D O211 0.91 2.65 3.149(7) 115.2 2_657 N11 H11D O212 0.91 2.59 3.153(7) 120.8 2_657 N11 H11D O11 0.91 2.07 2.897(8) 150.1 2_647 N12 H12C O121 0.91 2.66 3.363(6) 135.1 . N12 H12C O131 0.91 2.42 3.153(6) 137.1 . N13 H13C O122 0.91 2.19 3.045(7) 156.7 . N13 H13D O11 0.91 2.42 2.969(7) 118.9 2_647 N13 H13D O16 0.91 2.47 3.237(7) 142.8 2_547 N14 H14C O07 0.91 2.05 2.923(6) 159.9 1_455 N14 H14D O132 0.91 1.93 2.811(8) 163.2 . N15 H15C O232 0.91 2.53 3.175(7) 128.0 2_557 N15 H15D O212 0.91 1.95 2.844(7) 167.8 2_657 N16 H16C O222 0.91 2.03 2.915(7) 164.2 2_657 N16 H16D O16 0.91 2.00 2.809(7) 147.2 . N21 H21C O114 0.91 2.23 3.031(7) 147.3 . N21 H21D O10 0.91 2.27 3.115(7) 154.7 2_646 N22 H22C O06 0.91 2.38 3.085(8) 134.1 . N22 H22C O09 0.91 2.64 3.379(8) 139.3 . N22 H22D O134 0.91 1.87 2.765(7) 166.1 . N23 H23C O09 0.91 1.98 2.880(7) 169.8 . N23 H23D O224 0.91 2.57 3.074(7) 115.9 2_656 N23 H23D O10 0.91 2.33 3.155(9) 151.6 2_646 N24 H24C O214 0.91 2.13 3.019(7) 165.2 2_656 N24 H24D O134 0.91 2.35 3.141(7) 145.6 . N25 H25C O213 0.91 2.31 3.218(7) 172.3 2_656 N25 H25C O214 0.91 2.64 3.294(8) 129.8 2_656 N25 H25D O06 0.91 2.54 3.297(9) 141.1 2_646 N25 H25D O10 0.91 2.24 2.992(8) 140.0 2_646 N26 H26C O113 0.91 2.55 3.286(8) 138.9 . N26 H26C O133 0.91 2.42 3.001(7) 121.9 . N26 H26D O03 0.91 2.19 3.068(8) 162.6 . O01 H01E O09 0.85 1.94 2.774(7) 167.2 1_455 O01 H01F O214 0.85 1.89 2.700(6) 160.1 2_656 O02 H02E O12 0.85 1.85 2.700(5) 173.9 . O02 H02F O122 0.85 1.91 2.758(6) 172.6 2_657 O03 H03E O123 0.85 1.99 2.815(6) 161.7 . O03 H03F O01 0.85 2.02 2.776(7) 148.3 . O04 H04E O113 0.85 1.96 2.810(7) 173.9 . O04 H04F O224 0.85 1.98 2.803(6) 161.6 . O05 H05E O112 0.85 2.14 2.956(6) 161.7 . O05 H05F O132 0.85 1.95 2.788(6) 167.5 1_655 O06 H06E O10 0.85 2.45 2.940(7) 117.2 . O06 H06F O234 0.85 1.94 2.769(8) 166.3 1_565 O07 H07E O112 0.85 1.94 2.780(6) 170.4 . O07 H07F O13 0.85 1.94 2.732(7) 153.6 2_647 O08 H08E O03 0.85 2.31 2.871(7) 123.4 . O08 H08F O234 0.85 2.04 2.798(7) 148.1 1_465 O09 H09E O08 0.85 1.91 2.712(7) 156.5 1_655 O09 H09F O04 0.85 2.00 2.670(6) 134.6 2_656 O10 H10E O17 0.85 1.93 2.683(6) 147.7 . O10 H10F O223 0.85 1.92 2.742(6) 162.7 1_565 O11 H11E O02 0.85 2.04 2.807(6) 149.8 . O11 H11F O05 0.85 2.17 2.800(7) 130.4 . O12 H12E O07 0.85 2.01 2.801(6) 154.5 . O12 H12F O231 0.85 2.10 2.875(6) 150.8 2_657 O13 H13E O02 0.85 1.92 2.757(6) 167.7 . O13 H13F O232 0.85 2.08 2.804(6) 142.3 1_565 O14 H14E O08 0.85 2.40 2.974(6) 125.6 . O14 H14F O124 0.85 2.11 2.900(7) 154.7 2_556 O15 H15E O112 0.85 2.04 2.795(6) 147.6 . O15 H15F O16 0.85 1.97 2.726(9) 147.7 . O16 H16E O132 0.85 2.54 3.326(7) 154.2 . O16 H16F O212 0.85 1.96 2.764(6) 158.1 1_465 O17 H17E O01 0.85 2.07 2.843(7) 150.7 2_556 O17 H17F O14 0.85 2.12 2.745(9) 129.7 . 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 C115 N111 C111 C112 -2.6(8) Gd1 N111 C111 C112 -179.5(4) C115 N111 C111 C116 176.1(5) Gd1 N111 C111 C116 -0.8(6) N111 C111 C112 C113 1.5(9) C116 C111 C112 C113 -177.0(6) C111 C112 C113 C114 0.5(11) C112 C113 C114 C115 -1.4(11) C111 N111 C115 C114 1.7(8) Gd1 N111 C115 C114 178.5(5) C111 N111 C115 C117 -178.5(5) Gd1 N111 C115 C117 -1.7(6) C113 C114 C115 N111 0.4(10) C113 C114 C115 C117 -179.5(6) N111 C111 C116 O111 -3.4(7) C112 C111 C116 O111 175.3(6) N111 C111 C116 O112 176.6(5) C112 C111 C116 O112 -4.8(8) N111 C115 C117 O114 167.1(5) C114 C115 C117 O114 -13.1(9) N111 C115 C117 O113 -9.7(8) C114 C115 C117 O113 170.1(6) O112 C116 O111 Gd1 -173.5(4) C111 C116 O111 Gd1 6.5(7) O114 C117 O113 Gd1 -158.5(5) C115 C117 O113 Gd1 18.0(8) C125 N121 C121 C122 0.2(9) Gd1 N121 C121 C122 177.3(4) C125 N121 C121 C126 180.0(5) Gd1 N121 C121 C126 -3.0(6) N121 C121 C122 C123 0.4(9) C126 C121 C122 C123 -179.3(6) C121 C122 C123 C124 0.5(10) C122 C123 C124 C125 -1.9(10) C121 N121 C125 C124 -1.8(9) Gd1 N121 C125 C124 -178.8(5) C121 N121 C125 C127 178.0(5) Gd1 N121 C125 C127 0.9(7) C123 C124 C125 N121 2.6(10) C123 C124 C125 C127 -177.1(6) N121 C121 C126 O122 171.7(5) C122 C121 C126 O122 -8.6(8) N121 C121 C126 O121 -6.6(7) C122 C121 C126 O121 173.1(6) N121 C125 C127 O124 173.2(6) C124 C125 C127 O124 -7.1(10) N121 C125 C127 O123 -8.3(8) C124 C125 C127 O123 171.4(6) O122 C126 O121 Gd1 -164.1(4) C121 C126 O121 Gd1 14.1(7) O124 C127 O123 Gd1 -168.9(6) C125 C127 O123 Gd1 12.7(8) C135 N131 C131 C132 0.1(9) Gd1 N131 C131 C132 -173.6(5) C135 N131 C131 C136 -178.8(5) Gd1 N131 C131 C136 7.5(6) N131 C131 C132 C133 0.3(9) C136 C131 C132 C133 179.2(6) C131 C132 C133 C134 -0.7(10) C132 C133 C134 C135 0.6(10) C131 N131 C135 C134 -0.2(9) Gd1 N131 C135 C134 173.5(5) C131 N131 C135 C137 -178.0(5) Gd1 N131 C135 C137 -4.3(7) C133 C134 C135 N131 -0.2(10) C133 C134 C135 C137 177.5(6) N131 C131 C136 O132 173.0(5) C132 C131 C136 O132 -6.0(9) N131 C131 C136 O131 -8.0(7) C132 C131 C136 O131 173.1(6) N131 C135 C137 O133 -3.9(8) C134 C135 C137 O133 178.2(6) N131 C135 C137 O134 178.5(6) C134 C135 C137 O134 0.7(9) O132 C136 O131 Gd1 -176.0(4) C131 C136 O131 Gd1 5.0(7) O134 C137 O133 Gd1 -171.4(5) C135 C137 O133 Gd1 11.4(8) C215 N211 C211 C212 -3.6(9) Gd2 N211 C211 C212 -174.5(5) C215 N211 C211 C216 -179.2(5) Gd2 N211 C211 C216 9.9(7) N211 C211 C212 C213 3.7(9) C216 C211 C212 C213 179.0(6) C211 C212 C213 C214 -1.5(10) C212 C213 C214 C215 -0.9(10) C211 N211 C215 C214 1.0(9) Gd2 N211 C215 C214 172.1(5) C211 N211 C215 C217 -178.4(5) Gd2 N211 C215 C217 -7.3(7) C213 C214 C215 N211 1.2(9) C213 C214 C215 C217 -179.4(6) N211 C211 C216 O212 -176.3(5) C212 C211 C216 O212 8.2(9) N211 C211 C216 O211 2.7(8) C212 C211 C216 O211 -172.8(6) N211 C215 C217 O214 -167.2(6) C214 C215 C217 O214 13.5(10) N211 C215 C217 O213 12.0(8) C214 C215 C217 O213 -167.4(6) O212 C216 O211 Gd2 163.4(4) C211 C216 O211 Gd2 -15.5(7) O214 C217 O213 Gd2 168.0(5) C215 C217 O213 Gd2 -11.1(7) C225 N221 C221 C222 -1.1(8) Gd2 N221 C221 C222 -175.8(4) C225 N221 C221 C226 177.0(5) Gd2 N221 C221 C226 2.4(6) N221 C221 C222 C223 -0.1(9) C226 C221 C222 C223 -178.1(5) C221 C222 C223 C224 0.9(9) C222 C223 C224 C225 -0.4(9) C221 N221 C225 C224 1.6(8) Gd2 N221 C225 C224 176.3(4) C221 N221 C225 C227 -175.5(5) Gd2 N221 C225 C227 -0.8(6) C223 C224 C225 N221 -0.9(9) C223 C224 C225 C227 175.9(6) N221 C221 C226 O222 -174.4(5) C222 C221 C226 O222 3.8(9) N221 C221 C226 O221 5.5(7) C222 C221 C226 O221 -176.3(5) N221 C225 C227 O224 -176.2(5) C224 C225 C227 O224 6.8(9) N221 C225 C227 O223 4.9(7) C224 C225 C227 O223 -172.1(6) O222 C226 O221 Gd2 168.1(5) C221 C226 O221 Gd2 -11.8(7) O224 C227 O223 Gd2 173.8(4) C225 C227 O223 Gd2 -7.4(7) C235 N231 C231 C232 -2.1(9) Gd2 N231 C231 C232 177.1(4) C235 N231 C231 C236 179.5(5) Gd2 N231 C231 C236 -1.3(6) N231 C231 C232 C233 0.6(9) C236 C231 C232 C233 178.8(6) C231 C232 C233 C234 0.8(10) C232 C233 C234 C235 -0.7(10) C231 N231 C235 C234 2.3(9) Gd2 N231 C235 C234 -176.9(5) C231 N231 C235 C237 -178.7(5) Gd2 N231 C235 C237 2.1(7) C233 C234 C235 N231 -0.9(10) C233 C234 C235 C237 -179.7(6) N231 C231 C236 O232 -178.2(5) C232 C231 C236 O232 3.5(9) N231 C231 C236 O231 1.7(8) C232 C231 C236 O231 -176.6(6) N231 C235 C237 O233 -6.5(9) C234 C235 C237 O233 172.4(6) N231 C235 C237 O234 173.3(6) C234 C235 C237 O234 -7.7(10) O232 C236 O231 Gd2 178.5(5) C231 C236 O231 Gd2 -1.4(7) O234 C237 O233 Gd2 -171.5(5) C235 C237 O233 Gd2 8.3(8) Co1 N11 C11 C12 -35.9(7) N11 C11 C12 N12 50.9(7) C11 C12 N12 Co1 -42.9(5) Co1 N13 C13 C14 42.3(6) N13 C13 C14 N14 -50.1(6) C13 C14 N14 Co1 34.4(6) Co1 N15 C15 C16 38.2(5) N15 C15 C16 N16 -51.5(6) C15 C16 N16 Co1 42.0(5) Co2 N21 C21 C22 37.2(6) N21 C21 C22 N22 -47.5(6) C21 C22 N22 Co2 37.3(6) Co2 N23 C23 C24 33.4(6) N23 C23 C24 N24 -48.7(7) C23 C24 N24 Co2 42.7(6) Co2 N25 C25 C26 -34.8(7) N25 C25 C26 N26 49.4(7) C25 C26 N26 Co2 -41.2(6)