#------------------------------------------------------------------------------ #$Date: 2019-11-17 10:36:40 +0200 (Sun, 17 Nov 2019) $ #$Revision: 229378 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044817.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_7044817 loop_ _publ_author_name 'Dong, Hui-Ming' 'Zhang, Zhi-Chao' 'Li, Hai-Yan' 'Liu, Zhong-Yi' 'Yang, En-Cui' 'Zhao, Xiao-Jun' _publ_section_title ; High-nuclear heterometallic oxime clusters assembled from triangular subunits: solvothermal syntheses, crystal structures and magnetic properties. ; _journal_issue 1 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 169 _journal_page_last 179 _journal_paper_doi 10.1039/c7dt03692b _journal_volume 47 _journal_year 2017 _chemical_formula_sum 'C92 H112 Gd5 N63 Ni8 O39' _chemical_formula_weight 3980.37 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _audit_update_record ; 2016-03-10 deposited with the CCDC. 2017-11-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.218(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 34.454(5) _cell_length_b 13.9258(19) _cell_length_c 28.157(4) _cell_measurement_reflns_used 9194 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.29 _cell_volume 13036(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.965 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_unetI/netI 0.0451 _diffrn_reflns_Laue_measured_fraction_full 0.965 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 34795 _diffrn_reflns_point_group_measured_fraction_full 0.965 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.010 _diffrn_reflns_theta_min 1.225 _exptl_absorpt_coefficient_mu 3.734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.028 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 7844 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.160 _exptl_transmission_factor_max 0.586 _exptl_transmission_factor_min 0.553 _platon_squeeze_details ' ? ' _refine_diff_density_max 2.365 _refine_diff_density_min -1.820 _refine_diff_density_rms 0.193 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 773 _refine_ls_number_reflns 11392 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0656 _refine_ls_R_factor_gt 0.0530 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+267.4775P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1261 _refine_ls_wR_factor_ref 0.1326 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9249 _reflns_number_total 11392 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt03692b2.cif _cod_data_source_block 6 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7044813--7044818.cif. ; _cod_database_code 7044817 _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 0.553 _shelx_estimated_absorpt_t_max 0.586 _shelxl_version_number 2013-2 _shelx_res_file ; TITL N150124A in C2/c CELL 0.71073 34.4539 13.9258 28.1571 90.000 105.218 90.000 ZERR 4.00 0.0048 0.0019 0.0039 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O Ni Gd UNIT 368 448 252 156 32 20 OMIT -37 3 3 OMIT -35 1 2 OMIT -13 1 6 OMIT 32 2 8 OMIT -29 3 5 OMIT 21 9 3 OMIT 31 1 1 OMIT -24 10 4 OMIT -34 2 5 OMIT -30 6 11 OMIT 8 0 6 OMIT -18 8 19 OMIT 18 12 9 OMIT 6 8 21 OMIT -14 6 5 OMIT 14 2 3 OMIT 4 8 21 OMIT -27 5 13 OMIT -7 1 5 OMIT -24 6 6 OMIT -30 2 3 OMIT 18 6 9 OMIT 30 4 9 OMIT -32 2 3 OMIT -8 12 9 OMIT -33 3 17 OMIT -26 6 1 OMIT -34 2 2 OMIT -26 10 4 OMIT 29 5 14 OMIT -15 9 1 OMIT -20 12 17 OMIT 29 5 3 OMIT 14 2 6 OMIT 33 3 7 OMIT 29 1 7 OMIT -8 0 6 OMIT -17 9 11 OMIT -39 3 13 OMIT -7 13 1 OMIT 12 12 5 OMIT 29 3 7 OMIT 27 3 9 OMIT -31 3 15 OMIT -34 4 1 OMIT 11 9 1 OMIT -35 3 1 OMIT -4 2 12 OMIT 20 12 7 OMIT -39 1 9 OMIT -3.00 50.02 L.S. 8 ACTA BOND $H FMAP 2 PLAN 50 HTAB C26 N6_$7 HTAB C17 O10_$1 HTAB C16 N16_$6 HTAB C11 N11 HTAB C8 N18_$5 HTAB C7 N26_$2 HTAB C6 N10_$4 HTAB C1 O5 HTAB N28 O12_$1 HTAB N24 O5 HTAB N20 N22_$3 HTAB N4 N26_$2 HTAB O8 N11 HTAB O8 O12 HTAB O8 O7_$1 HTAB C26 N6_$7 HTAB C17 O10_$1 HTAB C16 N16_$6 HTAB C11 N11 HTAB C8 N18_$5 HTAB C7 N26_$2 HTAB C6 N10_$4 HTAB C1 O5 HTAB N28 O12_$1 HTAB N24 O5 HTAB N20 N22_$3 HTAB N4 N26_$2 HTAB O8 N11 HTAB O8 O12 HTAB O8 O7_$1 HTAB C26 N6_$7 EQIV $7 -x, -y+2, -z+1 HTAB C17 O10_$1 HTAB C16 N16_$6 EQIV $6 -x, -y+1, -z HTAB C11 N11 HTAB C8 N18_$5 EQIV $5 x-1/2, y+1/2, z HTAB C7 N26_$2 HTAB C6 N10_$4 EQIV $4 -x, y+1, -z+1/2 HTAB C3 N26_$2 HTAB C1 O5 HTAB N28 O12_$1 HTAB N24 O5 HTAB N20 N22_$3 EQIV $3 -x+1/2, -y+3/2, -z+1 HTAB N4 N26_$2 EQIV $2 x, y+1, z HTAB O8 N11 HTAB O8 O12 HTAB O8 O7_$1 EQIV $1 -x, y, -z+1/2 CONF HTAB SIZE 0.18 0.17 0.16 HTAB O8 O7_$1 HTAB O8 O12 HTAB O8 N11 HTAB N4 N26_$2 HTAB N20 N22_$3 HTAB N24 O5 HTAB N28 O12_$1 HTAB C1 O5 HTAB C6 N10_$4 HTAB C7 N26_$2 HTAB C8 N18_$5 HTAB C11 N11 HTAB C16 N16_$6 HTAB C17 O10_$1 HTAB C26 N6_$7 HTAB O8 O7_$1 HTAB O8 O12 HTAB O8 N11 HTAB N4 N26_$2 HTAB N20 N22_$3 HTAB N24 O5 HTAB N28 O12_$1 HTAB C1 O5 HTAB C6 N10_$4 HTAB C7 N26_$2 HTAB C8 N18_$5 HTAB C11 N11 HTAB C16 N16_$6 HTAB C17 O10_$1 HTAB C26 N6_$7 HTAB O8 O7_$1 HTAB O8 O12 HTAB O8 N11 HTAB N4 N26_$2 HTAB N20 N22_$3 HTAB N24 O5 HTAB N28 O12_$1 HTAB C1 O5 HTAB C6 N10_$4 HTAB C7 N26_$2 HTAB C8 N18_$5 HTAB C11 N11 HTAB C16 N16_$6 HTAB C17 O10_$1 HTAB C26 N6_$7 HTAB O8 O7_$1 HTAB O8 O12 HTAB O8 N11 HTAB N4 N26_$2 HTAB N20 N22_$3 HTAB N24 O5 HTAB N28 O12_$1 HTAB C1 O5 HTAB C6 N10_$4 HTAB C7 N26_$2 HTAB C8 N18_$5 HTAB C11 N11 HTAB C16 N16_$6 HTAB C17 O10_$1 HTAB C26 N6_$7 FREE Gd1 Gd3 FREE Gd2 C36 FREE Gd2 C38 FREE Gd3 Gd2 FREE Gd3 C38 FREE Gd3 C36 FREE Gd1 Gd2 FREE Gd1 Ni3 TEMP -100 WGHT 0.056400 267.477478 FVAR 0.22782 GD1 6 0.000000 0.625289 0.250000 10.50000 0.02298 0.01146 = 0.01110 0.00000 0.00277 0.00000 GD2 6 0.078047 0.494069 0.372695 11.00000 0.03124 0.01559 = 0.01527 -0.00093 -0.00094 0.00162 GD3 6 0.114690 0.675541 0.289669 11.00000 0.02377 0.02073 = 0.01783 -0.00631 0.00324 -0.00175 NI1 5 -0.004183 0.842077 0.328477 11.00000 0.03123 0.01135 = 0.01754 -0.00128 0.00662 0.00249 NI2 5 0.071774 0.721728 0.427975 11.00000 0.04096 0.01837 = 0.01399 -0.00508 0.00350 -0.00227 NI3 5 0.049407 0.575457 0.162134 11.00000 0.02855 0.02002 = 0.01263 -0.00448 0.00406 -0.00112 NI4 5 0.177028 0.482289 0.256540 11.00000 0.02688 0.04202 = 0.03735 -0.01490 0.00341 0.00547 O1 4 0.024719 0.758636 0.301822 11.00000 0.01932 0.01469 = 0.02108 -0.00131 0.00050 0.00015 O2 4 -0.054456 0.683222 0.282061 11.00000 0.02550 0.01529 = 0.01975 -0.00098 0.00659 -0.00425 O3 4 -0.041128 0.633636 0.114091 11.00000 0.03339 0.01907 = 0.01472 0.00218 -0.00017 -0.00546 O4 4 0.131212 0.552742 0.239825 11.00000 0.02355 0.02821 = 0.02259 -0.01002 0.00149 -0.00213 O5 4 0.183835 0.649139 0.317674 11.00000 0.03281 0.05444 = 0.04972 -0.02979 0.00746 0.00471 O6 4 0.120605 0.626097 0.373929 11.00000 0.03564 0.01750 = 0.02433 -0.00688 0.00255 -0.00089 O7 4 -0.017314 0.499647 0.298717 11.00000 0.02926 0.01489 = 0.01769 0.00324 0.00060 0.00908 O8 4 0.064884 0.563372 0.293369 11.00000 0.02403 0.01904 = 0.01723 -0.00368 0.00455 -0.00137 AFIX 13 H8 2 0.069555 0.509455 0.272069 11.00000 -1.20000 AFIX 0 O9 4 0.125177 0.482448 0.454061 11.00000 0.04991 0.03593 = 0.02934 0.00133 -0.00453 0.00904 O10 4 0.062305 0.481515 0.456414 11.00000 0.04585 0.03296 = 0.02910 -0.00150 -0.00095 0.00331 O11 4 0.137967 0.409965 0.363900 11.00000 0.03099 0.05699 = 0.05122 -0.01665 -0.00649 0.00561 O12 4 0.086736 0.372016 0.304675 11.00000 0.05672 0.02840 = 0.03008 -0.00729 0.00433 0.00400 N1 3 0.141694 0.835457 0.336022 11.00000 0.02460 0.02852 = 0.02488 -0.00317 -0.00087 -0.00391 N2 3 0.166092 1.007639 0.385130 11.00000 0.05027 0.03272 = 0.06167 -0.01046 0.00072 -0.00569 N3 3 0.065464 0.781602 0.311479 11.00000 0.02440 0.02342 = 0.02355 -0.00329 0.00392 -0.00064 N4 3 0.043610 0.908120 0.349872 11.00000 0.03392 0.01829 = 0.02076 -0.00474 0.00448 0.00092 AFIX 3 H4A 2 0.040452 0.973307 0.335336 11.00000 -1.50000 AFIX 0 N5 3 -0.039195 0.922824 0.350909 11.00000 0.04292 0.02395 = 0.01997 -0.00126 0.01283 0.00679 N6 3 -0.097818 1.033653 0.374428 11.00000 0.07378 0.04241 = 0.06509 -0.02241 0.03295 0.00969 N7 3 -0.051239 0.772847 0.304480 11.00000 0.01770 0.01553 = 0.03182 0.00570 0.00716 0.01241 N8 3 -0.120527 0.788338 0.273440 11.00000 0.02923 0.03155 = 0.02784 0.00885 0.01063 0.00362 AFIX 3 H8' 2 -0.136500 0.844391 0.257726 11.00000 -1.50000 AFIX 0 N9 3 0.053974 0.456146 0.119055 11.00000 0.03785 0.02470 = 0.01888 -0.00511 0.01017 0.00296 N10 3 0.065962 0.284315 0.074995 11.00000 0.05945 0.03913 = 0.03267 -0.01447 0.00905 -0.00032 N11 3 0.102246 0.517515 0.199334 11.00000 0.02966 0.02630 = 0.01937 -0.00779 -0.00159 -0.00160 N12 3 0.150804 0.403792 0.205484 11.00000 0.04251 0.04070 = 0.04338 -0.01876 0.00753 0.00896 AFIX 3 H12A 2 0.167084 0.398956 0.181370 11.00000 -1.50000 AFIX 0 N13 3 0.075139 0.664431 0.119020 11.00000 0.03739 0.02520 = 0.02467 -0.00681 0.01040 -0.00791 N14 3 0.100602 0.783652 0.053749 11.00000 0.06563 0.07261 = 0.02604 -0.00610 0.01397 -0.03284 N15 3 -0.000112 0.633500 0.113724 11.00000 0.03821 0.01542 = 0.01234 0.00061 0.00137 -0.00718 N16 3 -0.024504 0.752203 0.057380 11.00000 0.05411 0.01505 = 0.01434 0.00038 0.00759 -0.00493 AFIX 3 H16A 2 -0.029999 0.796197 0.033106 11.00000 -1.50000 AFIX 0 N17 3 0.226030 0.416107 0.278132 11.00000 0.03790 0.06139 = 0.04970 -0.01439 0.00658 0.01365 N18 3 0.301567 0.339430 0.319504 11.00000 0.04669 0.08095 = 0.12593 -0.02145 0.00813 0.01547 N19 3 0.200602 0.566917 0.307197 11.00000 0.02218 0.05582 = 0.03880 -0.01458 0.00539 0.00535 N20 3 0.255133 0.596854 0.373918 11.00000 0.02315 0.11266 = 0.06821 -0.04756 -0.01960 0.00872 AFIX 93 H20A 2 0.244129 0.649752 0.381497 11.00000 -1.20000 H20B 2 0.278927 0.578510 0.391817 11.00000 -1.20000 AFIX 0 N21 3 0.107443 0.804144 0.471098 11.00000 0.06419 0.04532 = 0.02213 -0.01327 0.01347 -0.01540 N22 3 0.168082 0.914602 0.531820 11.00000 0.09244 0.12849 = 0.07966 -0.07543 0.03941 -0.05854 N23 3 0.118297 0.687902 0.411116 11.00000 0.04219 0.02618 = 0.01273 -0.00393 -0.00225 -0.00350 N24 3 0.188136 0.701667 0.429459 11.00000 0.03878 0.04870 = 0.03861 -0.01427 -0.01319 -0.00364 AFIX 93 H24A 2 0.189972 0.660975 0.406236 11.00000 -1.20000 H24B 2 0.209983 0.728415 0.448154 11.00000 -1.20000 AFIX 0 N25 3 0.060672 0.321420 0.389714 11.00000 0.04410 0.01724 = 0.02084 0.00039 -0.00340 0.00225 N26 3 0.046600 0.127351 0.392810 11.00000 0.05145 0.01478 = 0.03902 0.00042 -0.00402 0.00225 N27 3 0.010502 0.439425 0.330040 11.00000 0.03132 0.01391 = 0.01495 0.00429 0.00465 0.00809 N28 3 -0.032057 0.313809 0.292118 11.00000 0.04436 0.01197 = 0.02504 0.00368 -0.00056 0.00238 AFIX 93 H28A 2 -0.048824 0.352940 0.272231 11.00000 -1.20000 H28B 2 -0.036686 0.251591 0.290704 11.00000 -1.20000 AFIX 0 C1 1 0.179857 0.865041 0.346171 11.00000 0.03917 0.03483 = 0.04231 -0.01240 0.00261 -0.00669 AFIX 43 H1 2 0.199267 0.826259 0.336746 11.00000 -1.20000 AFIX 0 C2 1 0.191659 0.951116 0.370153 11.00000 0.03024 0.03850 = 0.07227 -0.00985 0.00477 -0.01936 AFIX 43 H2 2 0.218954 0.970499 0.376125 11.00000 -1.20000 AFIX 0 C3 1 0.127911 0.977870 0.374094 11.00000 0.04690 0.02664 = 0.03937 -0.00469 0.00565 0.00389 AFIX 43 H3 2 0.108875 1.016958 0.384086 11.00000 -1.20000 AFIX 0 C4 1 0.114321 0.893995 0.349111 11.00000 0.02103 0.01635 = 0.02276 0.00048 -0.00695 0.00025 C5 1 0.073353 0.862424 0.336573 11.00000 0.04307 0.01396 = 0.01831 -0.00325 0.00679 -0.00463 C6 1 -0.059211 1.049274 0.394038 11.00000 0.06229 0.04528 = 0.05473 -0.02535 0.03371 -0.00431 AFIX 43 H6 2 -0.051747 1.099987 0.417211 11.00000 -1.20000 AFIX 0 C7 1 -0.029372 0.996720 0.382932 11.00000 0.05693 0.02038 = 0.03373 -0.00224 0.02272 0.00215 AFIX 43 H7 2 -0.001953 1.011897 0.397558 11.00000 -1.20000 AFIX 0 C8 1 -0.106982 0.958298 0.342708 11.00000 0.04734 0.03763 = 0.06777 -0.01308 0.03562 0.00024 AFIX 43 H8A 2 -0.134432 0.942203 0.328938 11.00000 -1.20000 AFIX 0 C9 1 -0.078442 0.905999 0.330270 11.00000 0.04488 0.02147 = 0.02450 0.00093 0.01609 0.00942 C10 1 -0.085318 0.818141 0.299590 11.00000 0.04216 0.02310 = 0.02041 0.00268 0.01697 0.00519 C11 1 0.113496 0.676581 0.121661 11.00000 0.04064 0.04682 = 0.02915 -0.00921 0.00886 -0.01788 AFIX 43 H11 2 0.133057 0.644110 0.146573 11.00000 -1.20000 AFIX 0 C12 1 0.126052 0.735598 0.088984 11.00000 0.04566 0.08713 = 0.04173 -0.01542 0.02282 -0.03211 AFIX 43 H12 2 0.154062 0.741755 0.092034 11.00000 -1.20000 AFIX 0 C13 1 0.061551 0.770646 0.051182 11.00000 0.04697 0.04365 = 0.02617 -0.00442 0.00566 -0.02452 AFIX 43 H13 2 0.042098 0.802379 0.025844 11.00000 -1.20000 AFIX 0 C14 1 0.048376 0.713258 0.083687 11.00000 0.04763 0.02131 = 0.01492 -0.00479 0.00666 -0.01415 C15 1 0.005670 0.700263 0.083424 11.00000 0.04705 0.01743 = 0.01699 -0.00676 0.00902 -0.00959 C16 1 0.035162 0.340652 0.055463 11.00000 0.05154 0.04294 = 0.02888 -0.01264 0.00951 -0.00809 AFIX 43 H16 2 0.016876 0.322640 0.025242 11.00000 -1.20000 AFIX 0 C17 1 0.028826 0.425850 0.078084 11.00000 0.04130 0.03020 = 0.01959 -0.00367 0.00393 -0.00810 AFIX 43 H17 2 0.005698 0.463267 0.063571 11.00000 -1.20000 AFIX 0 C18 1 0.092316 0.315583 0.115690 11.00000 0.04579 0.04599 = 0.03898 -0.01673 0.00847 0.00518 AFIX 43 H18 2 0.115590 0.278308 0.129750 11.00000 -1.20000 AFIX 0 C19 1 0.086417 0.402005 0.138080 11.00000 0.03268 0.03118 = 0.02858 -0.01066 0.01684 -0.00596 C20 1 0.114895 0.439106 0.182912 11.00000 0.03980 0.03051 = 0.02912 -0.00541 0.00837 0.00388 C21 1 0.276932 0.301332 0.279424 11.00000 0.04343 0.08636 = 0.10515 -0.03862 -0.00494 0.00794 AFIX 43 H21 2 0.285640 0.247850 0.263974 11.00000 -1.20000 AFIX 0 C22 1 0.238512 0.338836 0.259791 11.00000 0.04784 0.04811 = 0.08376 -0.02100 0.01013 -0.00187 AFIX 43 H22 2 0.220926 0.307703 0.232461 11.00000 -1.20000 AFIX 0 C23 1 0.288278 0.416708 0.338609 11.00000 0.03476 0.08865 = 0.07086 -0.01558 0.00126 0.00892 AFIX 43 H23 2 0.305258 0.445489 0.367166 11.00000 -1.20000 AFIX 0 C24 1 0.250873 0.456308 0.318482 11.00000 0.02729 0.07749 = 0.05535 -0.01426 0.00662 0.01581 C25 1 0.235528 0.543888 0.334863 11.00000 0.03157 0.06438 = 0.05373 -0.01901 -0.00429 0.00974 C26 1 0.130023 0.924309 0.530731 11.00000 0.08758 0.13255 = 0.11385 -0.10149 0.06335 -0.06359 AFIX 43 H26 2 0.123154 0.970842 0.551825 11.00000 -1.20000 AFIX 0 C27 1 0.099354 0.871436 0.500997 11.00000 0.09632 0.07736 = 0.06951 -0.05620 0.05475 -0.04024 AFIX 43 H27 2 0.072330 0.882810 0.501724 11.00000 -1.20000 AFIX 0 C28 1 0.175733 0.847922 0.502542 11.00000 0.06748 0.07099 = 0.05414 -0.03022 0.01536 -0.03123 AFIX 43 H28 2 0.202849 0.836698 0.502170 11.00000 -1.20000 AFIX 0 C29 1 0.145868 0.793917 0.472467 11.00000 0.04934 0.04804 = 0.02389 -0.00779 0.00532 -0.00980 C30 1 0.151944 0.722977 0.436377 11.00000 0.04416 0.03156 = 0.01933 -0.00058 -0.00428 -0.00173 C31 1 0.084700 0.265950 0.422101 11.00000 0.03957 0.03082 = 0.02548 0.00264 -0.00228 0.01350 AFIX 43 H31 2 0.107876 0.292843 0.444126 11.00000 -1.20000 AFIX 0 C32 1 0.076906 0.168801 0.424793 11.00000 0.04751 0.02412 = 0.02318 0.00065 -0.00191 0.00605 AFIX 43 H32 2 0.093722 0.131262 0.450179 11.00000 -1.20000 AFIX 0 C33 1 0.021991 0.184971 0.359711 11.00000 0.02721 0.02122 = 0.02961 0.00056 -0.00491 0.00025 AFIX 43 H33 2 -0.000355 0.157483 0.336490 11.00000 -1.20000 AFIX 0 C34 1 0.028293 0.282817 0.358546 11.00000 0.03148 0.02005 = 0.01756 0.00177 0.00859 0.00751 C35 1 0.000421 0.348853 0.324453 11.00000 0.03818 0.01178 = 0.01257 0.00606 0.00513 0.00462 C36 1 0.098476 0.484490 0.478391 11.00000 0.05462 0.01483 = 0.02685 -0.00563 -0.01490 0.00199 C37 1 0.111105 0.493043 0.531520 11.00000 0.06726 0.08211 = 0.02123 0.00052 0.00579 0.02949 AFIX 137 H37A 2 0.119547 0.559249 0.540547 11.00000 -1.50000 H37B 2 0.133675 0.449394 0.544699 11.00000 -1.50000 H37C 2 0.088634 0.476272 0.545246 11.00000 -1.50000 AFIX 0 C38 1 0.121765 0.357412 0.327563 11.00000 0.03440 0.02679 = 0.03977 -0.00764 -0.00353 0.00283 C39 1 0.144876 0.273866 0.314422 11.00000 0.07724 0.05363 = 0.06380 -0.00869 0.01949 0.02034 AFIX 137 H39A 2 0.138832 0.215609 0.330655 11.00000 -1.50000 H39B 2 0.173777 0.287282 0.325405 11.00000 -1.50000 H39C 2 0.137021 0.264474 0.278676 11.00000 -1.50000 AFIX 0 HKLF 4 REM N150124A in C2/c REM R1 = 0.0530 for 9249 Fo > 4sig(Fo) and 0.0656 for all 11392 data REM 773 parameters refined using 0 restraints END WGHT 0.0564 267.5558 REM Instructions for potential hydrogen bonds HTAB O8 O7_$1 HTAB O8 O12 HTAB O8 N11 HTAB N4 N26_$2 HTAB N20 N22_$3 HTAB N24 O5 HTAB N28 O12_$1 HTAB C1 O5 HTAB C6 N10_$4 HTAB C7 N26_$2 HTAB C8 N18_$5 HTAB C11 N11 HTAB C16 N16_$6 HTAB C17 O10_$1 HTAB C26 N6_$7 REM Highest difference peak 2.365, deepest hole -1.820, 1-sigma level 0.193 Q1 1 0.0287 0.6276 0.2575 11.00000 0.05 2.37 Q2 1 0.1435 0.6732 0.2974 11.00000 0.05 2.25 Q3 1 0.1064 0.4965 0.3794 11.00000 0.05 2.11 Q4 1 0.0860 0.6738 0.2848 11.00000 0.05 1.90 Q5 1 0.0500 0.4902 0.3688 11.00000 0.05 1.84 Q6 1 -0.0407 0.8009 0.3322 11.00000 0.05 1.69 Q7 1 0.1273 0.9892 0.4606 11.00000 0.05 1.61 Q8 1 0.1886 0.7972 0.4095 11.00000 0.05 1.55 Q9 1 0.1616 0.1622 0.3723 11.00000 0.05 1.41 Q10 1 0.2220 0.9631 0.3475 11.00000 0.05 1.37 Q11 1 0.0754 0.8548 0.3734 11.00000 0.05 1.27 Q12 1 -0.0346 0.4477 0.3298 11.00000 0.05 1.26 Q13 1 0.1227 0.7249 0.2794 11.00000 0.05 1.21 Q14 1 0.0579 0.1399 0.3486 11.00000 0.05 1.09 Q15 1 0.0340 0.5396 0.1706 11.00000 0.05 1.06 Q16 1 0.0746 0.5036 0.3433 11.00000 0.05 1.06 Q17 1 0.2060 0.4801 0.2605 11.00000 0.05 1.04 Q18 1 0.1097 0.6793 0.2599 11.00000 0.05 1.03 Q19 1 0.0000 0.3424 0.2500 10.50000 0.05 1.02 Q20 1 -0.0426 0.7268 0.0761 11.00000 0.05 1.00 Q21 1 0.0259 0.8457 0.3376 11.00000 0.05 0.97 Q22 1 0.0796 0.0997 0.3740 11.00000 0.05 0.96 Q23 1 0.1104 0.2930 0.2862 11.00000 0.05 0.93 Q24 1 0.1502 0.4977 0.2082 11.00000 0.05 0.93 Q25 1 0.1019 0.7492 0.4335 11.00000 0.05 0.91 Q26 1 0.1001 0.6321 0.1389 11.00000 0.05 0.89 Q27 1 -0.1577 0.8541 0.2927 11.00000 0.05 0.87 Q28 1 0.0000 0.6712 0.2500 10.50000 0.05 0.85 Q29 1 0.1499 0.6224 0.4928 11.00000 0.05 0.84 Q30 1 0.0036 0.6234 0.2814 11.00000 0.05 0.83 Q31 1 0.1905 0.5499 0.4124 11.00000 0.05 0.82 Q32 1 0.0636 0.7234 0.3808 11.00000 0.05 0.82 Q33 1 -0.0381 0.6766 0.0493 11.00000 0.05 0.79 Q34 1 0.1311 0.8590 0.3598 11.00000 0.05 0.78 Q35 1 0.0793 0.5567 0.1780 11.00000 0.05 0.77 Q36 1 -0.0623 0.4271 0.2860 11.00000 0.05 0.77 Q37 1 0.0000 0.7319 0.2500 10.50000 0.05 0.77 Q38 1 0.0084 0.9022 0.3222 11.00000 0.05 0.76 Q39 1 0.0739 0.7547 0.3685 11.00000 0.05 0.76 Q40 1 0.2262 0.6328 0.3318 11.00000 0.05 0.76 Q41 1 0.0198 0.5986 0.1492 11.00000 0.05 0.76 Q42 1 0.0873 0.7540 0.0794 11.00000 0.05 0.75 Q43 1 -0.0135 0.6804 0.0974 11.00000 0.05 0.73 Q44 1 0.1422 0.3241 0.2967 11.00000 0.05 0.72 Q45 1 -0.0218 0.1866 0.3294 11.00000 0.05 0.72 Q46 1 -0.0208 0.4014 0.2449 11.00000 0.05 0.71 Q47 1 0.1411 0.7590 0.5018 11.00000 0.05 0.71 Q48 1 0.0780 0.6185 0.1616 11.00000 0.05 0.71 Q49 1 0.0576 0.6304 0.2990 11.00000 0.05 0.71 Q50 1 -0.0597 0.3455 0.2376 11.00000 0.05 0.70 ; _shelx_res_checksum 14546 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 Gd1 Gd 0.0000 0.62529(3) 0.2500 0.01550(13) Uani 1 2 d S T P Gd2 Gd 0.07805(2) 0.49407(3) 0.37270(2) 0.02203(12) Uani 1 1 d . . . Gd3 Gd 0.11469(2) 0.67554(3) 0.28967(2) 0.02119(11) Uani 1 1 d . . . Ni1 Ni -0.00418(3) 0.84208(6) 0.32848(3) 0.0200(2) Uani 1 1 d . . . Ni2 Ni 0.07177(3) 0.72173(7) 0.42797(4) 0.0251(2) Uani 1 1 d . . . Ni3 Ni 0.04941(3) 0.57546(7) 0.16213(3) 0.0207(2) Uani 1 1 d . . . Ni4 Ni 0.17703(4) 0.48229(9) 0.25654(4) 0.0364(3) Uani 1 1 d . . . O1 O 0.02472(15) 0.7586(3) 0.30182(18) 0.0193(11) Uani 1 1 d . . . O2 O -0.05446(16) 0.6832(3) 0.28206(18) 0.0201(11) Uani 1 1 d . . . O3 O -0.04113(17) 0.6336(4) 0.11409(18) 0.0236(12) Uani 1 1 d . . . O4 O 0.13121(17) 0.5527(4) 0.2398(2) 0.0256(12) Uani 1 1 d . . . O5 O 0.1838(2) 0.6491(5) 0.3177(3) 0.0463(18) Uani 1 1 d . . . O6 O 0.12061(18) 0.6261(4) 0.3739(2) 0.0268(13) Uani 1 1 d . . . O7 O -0.01731(16) 0.4996(3) 0.29872(19) 0.0217(12) Uani 1 1 d . . . O8 O 0.06488(16) 0.5634(4) 0.29337(18) 0.0203(11) Uani 1 1 d . . . H8 H 0.0696 0.5095 0.2721 0.024 Uiso 1 1 calc R U . O9 O 0.1252(2) 0.4824(5) 0.4541(2) 0.0412(16) Uani 1 1 d . . . O10 O 0.0623(2) 0.4815(4) 0.4564(2) 0.0380(15) Uani 1 1 d . . . O11 O 0.1380(2) 0.4100(5) 0.3639(3) 0.0496(18) Uani 1 1 d . . . O12 O 0.0867(2) 0.3720(4) 0.3047(2) 0.0397(16) Uani 1 1 d . . . N1 N 0.1417(2) 0.8355(5) 0.3360(2) 0.0274(16) Uani 1 1 d . . . N2 N 0.1661(3) 1.0076(6) 0.3851(4) 0.051(2) Uani 1 1 d . . . N3 N 0.0655(2) 0.7816(5) 0.3115(2) 0.0242(15) Uani 1 1 d . . . N4 N 0.0436(2) 0.9081(5) 0.3499(2) 0.0248(15) Uani 1 1 d . . . H4A H 0.0405 0.9733 0.3353 0.037 Uiso 1 1 d R U . N5 N -0.0392(2) 0.9228(5) 0.3509(2) 0.0281(16) Uani 1 1 d . . . N6 N -0.0978(3) 1.0337(7) 0.3744(4) 0.058(3) Uani 1 1 d . . . N7 N -0.05124(19) 0.7728(4) 0.3045(2) 0.0216(14) Uani 1 1 d . . . N8 N -0.1205(2) 0.7883(5) 0.2734(3) 0.0290(16) Uani 1 1 d . . . H8' H -0.1365 0.8444 0.2577 0.043 Uiso 1 1 d R U . N9 N 0.0540(2) 0.4561(5) 0.1191(2) 0.0266(16) Uani 1 1 d . . . N10 N 0.0660(3) 0.2843(6) 0.0750(3) 0.044(2) Uani 1 1 d . . . N11 N 0.1022(2) 0.5175(5) 0.1993(2) 0.0266(16) Uani 1 1 d . . . N12 N 0.1508(3) 0.4038(6) 0.2055(3) 0.043(2) Uani 1 1 d . . . H12A H 0.1671 0.3990 0.1814 0.064 Uiso 1 1 d R U . N13 N 0.0751(2) 0.6644(5) 0.1190(2) 0.0287(16) Uani 1 1 d . . . N14 N 0.1006(3) 0.7837(7) 0.0537(3) 0.054(3) Uani 1 1 d . . . N15 N -0.0001(2) 0.6335(4) 0.1137(2) 0.0230(15) Uani 1 1 d . . . N16 N -0.0245(2) 0.7522(5) 0.0574(2) 0.0281(16) Uani 1 1 d . . . H16A H -0.0300 0.7962 0.0331 0.042 Uiso 1 1 d R U . N17 N 0.2260(3) 0.4161(7) 0.2781(3) 0.051(2) Uani 1 1 d . . . N18 N 0.3016(3) 0.3394(9) 0.3195(5) 0.087(4) Uani 1 1 d . . . N19 N 0.2006(2) 0.5669(6) 0.3072(3) 0.0394(19) Uani 1 1 d . . . N20 N 0.2551(3) 0.5969(9) 0.3739(4) 0.074(4) Uani 1 1 d . . . H20A H 0.2441 0.6498 0.3815 0.089 Uiso 1 1 calc R U . H20B H 0.2789 0.5785 0.3918 0.089 Uiso 1 1 calc R U . N21 N 0.1074(3) 0.8041(6) 0.4711(3) 0.043(2) Uani 1 1 d . . . N22 N 0.1681(4) 0.9146(10) 0.5318(5) 0.097(5) Uani 1 1 d . . . N23 N 0.1183(2) 0.6879(5) 0.4111(2) 0.0288(16) Uani 1 1 d . . . N24 N 0.1881(3) 0.7017(6) 0.4295(3) 0.046(2) Uani 1 1 d . . . H24A H 0.1900 0.6610 0.4062 0.056 Uiso 1 1 calc R U . H24B H 0.2100 0.7284 0.4482 0.056 Uiso 1 1 calc R U . N25 N 0.0607(2) 0.3214(5) 0.3897(2) 0.0296(17) Uani 1 1 d . . . N26 N 0.0466(3) 0.1274(5) 0.3928(3) 0.0381(19) Uani 1 1 d . . . N27 N 0.0105(2) 0.4394(4) 0.3300(2) 0.0203(14) Uani 1 1 d . . . N28 N -0.0321(2) 0.3138(5) 0.2921(2) 0.0289(16) Uani 1 1 d . . . H28A H -0.0488 0.3529 0.2722 0.035 Uiso 1 1 calc R U . H28B H -0.0367 0.2516 0.2907 0.035 Uiso 1 1 calc R U . C1 C 0.1799(3) 0.8650(7) 0.3462(4) 0.040(2) Uani 1 1 d . . . H1 H 0.1993 0.8263 0.3367 0.048 Uiso 1 1 calc R U . C2 C 0.1917(3) 0.9511(7) 0.3702(4) 0.049(3) Uani 1 1 d . . . H2 H 0.2190 0.9705 0.3761 0.058 Uiso 1 1 calc R U . C3 C 0.1279(3) 0.9779(6) 0.3741(4) 0.039(2) Uani 1 1 d . . . H3 H 0.1089 1.0170 0.3841 0.046 Uiso 1 1 calc R U . C4 C 0.1143(2) 0.8940(5) 0.3491(3) 0.0224(17) Uani 1 1 d . . . C5 C 0.0734(3) 0.8624(5) 0.3366(3) 0.0254(18) Uani 1 1 d . . . C6 C -0.0592(4) 1.0493(8) 0.3940(4) 0.051(3) Uani 1 1 d . . . H6 H -0.0517 1.1000 0.4172 0.061 Uiso 1 1 calc R U . C7 C -0.0294(3) 0.9967(6) 0.3829(3) 0.035(2) Uani 1 1 d . . . H7 H -0.0020 1.0119 0.3976 0.042 Uiso 1 1 calc R U . C8 C -0.1070(3) 0.9583(7) 0.3427(4) 0.047(3) Uani 1 1 d . . . H8A H -0.1344 0.9422 0.3289 0.056 Uiso 1 1 calc R U . C9 C -0.0784(3) 0.9060(6) 0.3303(3) 0.029(2) Uani 1 1 d . . . C10 C -0.0853(3) 0.8181(6) 0.2996(3) 0.0269(19) Uani 1 1 d . . . C11 C 0.1135(3) 0.6766(7) 0.1217(3) 0.039(2) Uani 1 1 d . . . H11 H 0.1331 0.6441 0.1466 0.047 Uiso 1 1 calc R U . C12 C 0.1261(3) 0.7356(9) 0.0890(4) 0.056(3) Uani 1 1 d . . . H12 H 0.1541 0.7418 0.0920 0.067 Uiso 1 1 calc R U . C13 C 0.0616(3) 0.7706(7) 0.0512(3) 0.040(2) Uani 1 1 d . . . H13 H 0.0421 0.8024 0.0258 0.048 Uiso 1 1 calc R U . C14 C 0.0484(3) 0.7133(6) 0.0837(3) 0.028(2) Uani 1 1 d . . . C15 C 0.0057(3) 0.7003(6) 0.0834(3) 0.0270(19) Uani 1 1 d . . . C16 C 0.0352(3) 0.3407(7) 0.0555(4) 0.041(2) Uani 1 1 d . . . H16 H 0.0169 0.3226 0.0252 0.050 Uiso 1 1 calc R U . C17 C 0.0288(3) 0.4259(6) 0.0781(3) 0.031(2) Uani 1 1 d . . . H17 H 0.0057 0.4633 0.0636 0.037 Uiso 1 1 calc R U . C18 C 0.0923(3) 0.3156(7) 0.1157(4) 0.044(2) Uani 1 1 d . . . H18 H 0.1156 0.2783 0.1297 0.053 Uiso 1 1 calc R U . C19 C 0.0864(3) 0.4020(6) 0.1381(3) 0.029(2) Uani 1 1 d . . . C20 C 0.1149(3) 0.4391(6) 0.1829(3) 0.033(2) Uani 1 1 d . . . C21 C 0.2769(4) 0.3013(11) 0.2794(6) 0.083(5) Uani 1 1 d . . . H21 H 0.2856 0.2478 0.2640 0.099 Uiso 1 1 calc R U . C22 C 0.2385(4) 0.3388(8) 0.2598(5) 0.061(3) Uani 1 1 d . . . H22 H 0.2209 0.3077 0.2325 0.073 Uiso 1 1 calc R U . C23 C 0.2883(3) 0.4167(10) 0.3386(5) 0.067(4) Uani 1 1 d . . . H23 H 0.3053 0.4455 0.3672 0.081 Uiso 1 1 calc R U . C24 C 0.2509(3) 0.4563(9) 0.3185(4) 0.054(3) Uani 1 1 d . . . C25 C 0.2355(3) 0.5439(9) 0.3349(4) 0.053(3) Uani 1 1 d . . . C26 C 0.1300(5) 0.9243(13) 0.5307(6) 0.104(7) Uani 1 1 d . . . H26 H 0.1232 0.9708 0.5518 0.125 Uiso 1 1 calc R U . C27 C 0.0994(4) 0.8714(9) 0.5010(5) 0.075(4) Uani 1 1 d . . . H27 H 0.0723 0.8828 0.5017 0.090 Uiso 1 1 calc R U . C28 C 0.1757(4) 0.8479(9) 0.5025(4) 0.064(4) Uani 1 1 d . . . H28 H 0.2028 0.8367 0.5022 0.077 Uiso 1 1 calc R U . C29 C 0.1459(3) 0.7939(7) 0.4725(3) 0.041(2) Uani 1 1 d . . . C30 C 0.1519(3) 0.7230(6) 0.4364(3) 0.034(2) Uani 1 1 d . . . C31 C 0.0847(3) 0.2660(6) 0.4221(3) 0.034(2) Uani 1 1 d . . . H31 H 0.1079 0.2928 0.4441 0.041 Uiso 1 1 calc R U . C32 C 0.0769(3) 0.1688(6) 0.4248(3) 0.034(2) Uani 1 1 d . . . H32 H 0.0937 0.1313 0.4502 0.040 Uiso 1 1 calc R U . C33 C 0.0220(3) 0.1850(6) 0.3597(3) 0.0283(19) Uani 1 1 d . . . H33 H -0.0004 0.1575 0.3365 0.034 Uiso 1 1 calc R U . C34 C 0.0283(3) 0.2828(5) 0.3585(3) 0.0226(17) Uani 1 1 d . . . C35 C 0.0004(3) 0.3489(5) 0.3245(3) 0.0211(17) Uani 1 1 d . . . C36 C 0.0985(3) 0.4845(6) 0.4784(3) 0.037(2) Uani 1 1 d . . . C37 C 0.1111(4) 0.4930(9) 0.5315(4) 0.058(3) Uani 1 1 d . . . H37A H 0.1195 0.5592 0.5405 0.087 Uiso 1 1 calc R U . H37B H 0.1337 0.4494 0.5447 0.087 Uiso 1 1 calc R U . H37C H 0.0886 0.4763 0.5452 0.087 Uiso 1 1 calc R U . C38 C 0.1218(3) 0.3574(6) 0.3276(4) 0.036(2) Uani 1 1 d . . . C39 C 0.1449(4) 0.2739(9) 0.3144(5) 0.065(3) Uani 1 1 d . . . H39A H 0.1388 0.2156 0.3307 0.097 Uiso 1 1 calc R U . H39B H 0.1738 0.2873 0.3254 0.097 Uiso 1 1 calc R U . H39C H 0.1370 0.2645 0.2787 0.097 Uiso 1 1 calc R 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 0.0230(3) 0.0115(2) 0.0111(2) 0.000 0.0028(2) 0.000 Gd2 0.0312(2) 0.01559(19) 0.0153(2) -0.00093(14) -0.00094(16) 0.00162(17) Gd3 0.0238(2) 0.0207(2) 0.0178(2) -0.00631(15) 0.00324(16) -0.00175(16) Ni1 0.0312(6) 0.0113(4) 0.0175(5) -0.0013(4) 0.0066(4) 0.0025(4) Ni2 0.0410(7) 0.0184(5) 0.0140(5) -0.0051(4) 0.0035(4) -0.0023(5) Ni3 0.0286(6) 0.0200(5) 0.0126(5) -0.0045(4) 0.0041(4) -0.0011(4) Ni4 0.0269(6) 0.0420(7) 0.0374(7) -0.0149(5) 0.0034(5) 0.0055(5) O1 0.019(3) 0.015(2) 0.021(3) -0.001(2) 0.001(2) 0.000(2) O2 0.026(3) 0.015(3) 0.020(3) -0.001(2) 0.007(2) -0.004(2) O3 0.033(3) 0.019(3) 0.015(3) 0.002(2) 0.000(2) -0.005(2) O4 0.024(3) 0.028(3) 0.023(3) -0.010(2) 0.001(2) -0.002(3) O5 0.033(4) 0.054(4) 0.050(4) -0.030(3) 0.007(3) 0.005(3) O6 0.036(3) 0.018(3) 0.024(3) -0.007(2) 0.003(2) -0.001(3) O7 0.029(3) 0.015(3) 0.018(3) 0.003(2) 0.001(2) 0.009(2) O8 0.024(3) 0.019(3) 0.017(3) -0.004(2) 0.005(2) -0.001(2) O9 0.050(4) 0.036(4) 0.029(4) 0.001(3) -0.005(3) 0.009(3) O10 0.046(4) 0.033(3) 0.029(3) -0.001(3) -0.001(3) 0.003(3) O11 0.031(4) 0.057(4) 0.051(4) -0.017(4) -0.006(3) 0.006(3) O12 0.057(5) 0.028(3) 0.030(3) -0.007(3) 0.004(3) 0.004(3) N1 0.025(4) 0.029(4) 0.025(4) -0.003(3) -0.001(3) -0.004(3) N2 0.050(6) 0.033(5) 0.062(6) -0.010(4) 0.001(5) -0.006(4) N3 0.024(4) 0.023(3) 0.024(4) -0.003(3) 0.004(3) -0.001(3) N4 0.034(4) 0.018(3) 0.021(3) -0.005(3) 0.004(3) 0.001(3) N5 0.043(5) 0.024(4) 0.020(3) -0.001(3) 0.013(3) 0.007(3) N6 0.074(7) 0.042(5) 0.065(6) -0.022(5) 0.033(6) 0.010(5) N7 0.018(4) 0.016(3) 0.032(4) 0.006(3) 0.007(3) 0.012(3) N8 0.029(4) 0.032(4) 0.028(4) 0.009(3) 0.011(3) 0.004(3) N9 0.038(4) 0.025(4) 0.019(3) -0.005(3) 0.010(3) 0.003(3) N10 0.059(6) 0.039(5) 0.033(4) -0.014(4) 0.009(4) 0.000(4) N11 0.030(4) 0.026(4) 0.019(3) -0.008(3) -0.002(3) -0.002(3) N12 0.043(5) 0.041(5) 0.043(5) -0.019(4) 0.008(4) 0.009(4) N13 0.037(5) 0.025(4) 0.025(4) -0.007(3) 0.010(3) -0.008(3) N14 0.066(7) 0.073(6) 0.026(5) -0.006(4) 0.014(4) -0.033(5) N15 0.038(4) 0.015(3) 0.012(3) 0.001(2) 0.001(3) -0.007(3) N16 0.054(5) 0.015(3) 0.014(3) 0.000(3) 0.008(3) -0.005(3) N17 0.038(5) 0.061(6) 0.050(5) -0.014(5) 0.007(4) 0.014(5) N18 0.047(7) 0.081(8) 0.126(11) -0.021(8) 0.008(7) 0.015(6) N19 0.022(4) 0.056(5) 0.039(5) -0.015(4) 0.005(3) 0.005(4) N20 0.023(5) 0.113(9) 0.068(7) -0.048(7) -0.020(4) 0.009(5) N21 0.064(6) 0.045(5) 0.022(4) -0.013(3) 0.013(4) -0.015(4) N22 0.092(10) 0.128(11) 0.080(8) -0.075(8) 0.039(7) -0.059(9) N23 0.042(5) 0.026(4) 0.013(3) -0.004(3) -0.002(3) -0.004(3) N24 0.039(5) 0.049(5) 0.039(5) -0.014(4) -0.013(4) -0.004(4) N25 0.044(5) 0.017(3) 0.021(4) 0.000(3) -0.003(3) 0.002(3) N26 0.051(5) 0.015(3) 0.039(4) 0.000(3) -0.004(4) 0.002(4) N27 0.031(4) 0.014(3) 0.015(3) 0.004(2) 0.005(3) 0.008(3) N28 0.044(5) 0.012(3) 0.025(4) 0.004(3) -0.001(3) 0.002(3) C1 0.039(6) 0.035(5) 0.042(6) -0.012(4) 0.003(4) -0.007(5) C2 0.030(6) 0.038(6) 0.072(8) -0.010(5) 0.005(5) -0.019(5) C3 0.047(6) 0.027(5) 0.039(5) -0.005(4) 0.006(5) 0.004(4) C4 0.021(4) 0.016(4) 0.023(4) 0.000(3) -0.007(3) 0.000(3) C5 0.043(5) 0.014(4) 0.018(4) -0.003(3) 0.007(4) -0.005(4) C6 0.062(8) 0.045(6) 0.055(7) -0.025(5) 0.034(6) -0.004(6) C7 0.057(6) 0.020(4) 0.034(5) -0.002(4) 0.023(5) 0.002(4) C8 0.047(7) 0.038(5) 0.068(7) -0.013(5) 0.036(6) 0.000(5) C9 0.045(6) 0.021(4) 0.025(4) 0.001(3) 0.016(4) 0.009(4) C10 0.042(6) 0.023(4) 0.020(4) 0.003(3) 0.017(4) 0.005(4) C11 0.041(6) 0.047(6) 0.029(5) -0.009(4) 0.009(4) -0.018(5) C12 0.046(7) 0.087(9) 0.042(6) -0.015(6) 0.023(5) -0.032(6) C13 0.047(6) 0.044(6) 0.026(5) -0.004(4) 0.006(4) -0.025(5) C14 0.048(6) 0.021(4) 0.015(4) -0.005(3) 0.007(4) -0.014(4) C15 0.047(6) 0.017(4) 0.017(4) -0.007(3) 0.009(4) -0.010(4) C16 0.052(7) 0.043(6) 0.029(5) -0.013(4) 0.010(5) -0.008(5) C17 0.041(5) 0.030(5) 0.020(4) -0.004(3) 0.004(4) -0.008(4) C18 0.046(6) 0.046(6) 0.039(6) -0.017(5) 0.008(5) 0.005(5) C19 0.033(5) 0.031(5) 0.029(5) -0.011(4) 0.017(4) -0.006(4) C20 0.040(6) 0.031(5) 0.029(5) -0.005(4) 0.008(4) 0.004(4) C21 0.043(8) 0.086(10) 0.105(12) -0.039(9) -0.005(7) 0.008(7) C22 0.048(7) 0.048(7) 0.084(9) -0.021(6) 0.010(6) -0.002(6) C23 0.035(7) 0.089(10) 0.071(9) -0.016(7) 0.001(6) 0.009(7) C24 0.027(6) 0.077(8) 0.055(7) -0.014(6) 0.007(5) 0.016(6) C25 0.032(6) 0.064(7) 0.054(7) -0.019(6) -0.004(5) 0.010(5) C26 0.088(11) 0.133(14) 0.114(13) -0.101(12) 0.063(10) -0.064(11) C27 0.096(10) 0.077(9) 0.070(8) -0.056(7) 0.055(8) -0.040(8) C28 0.067(8) 0.071(8) 0.054(7) -0.030(6) 0.015(6) -0.031(7) C29 0.049(7) 0.048(6) 0.024(5) -0.008(4) 0.005(4) -0.010(5) C30 0.044(6) 0.032(5) 0.019(4) -0.001(4) -0.004(4) -0.002(4) C31 0.040(6) 0.031(5) 0.025(5) 0.003(4) -0.002(4) 0.013(4) C32 0.048(6) 0.024(4) 0.023(4) 0.001(3) -0.002(4) 0.006(4) C33 0.027(5) 0.021(4) 0.030(5) 0.001(3) -0.005(4) 0.000(4) C34 0.031(5) 0.020(4) 0.018(4) 0.002(3) 0.009(3) 0.008(4) C35 0.038(5) 0.012(4) 0.013(4) 0.006(3) 0.005(3) 0.005(3) C36 0.055(7) 0.015(4) 0.027(5) -0.006(3) -0.015(5) 0.002(4) C37 0.067(8) 0.082(8) 0.021(5) 0.001(5) 0.006(5) 0.029(7) C38 0.034(6) 0.027(5) 0.040(5) -0.008(4) -0.004(4) 0.003(4) C39 0.077(9) 0.054(7) 0.064(8) -0.009(6) 0.019(7) 0.020(7) 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' Ni Ni 0.3393 1.1124 '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 O1 Gd1 O1 77.3(2) 2 . O1 Gd1 O7 108.81(17) 2 2 O1 Gd1 O7 145.07(18) . 2 O1 Gd1 O7 145.07(18) 2 . O1 Gd1 O7 108.80(17) . . O7 Gd1 O7 86.1(2) 2 . O1 Gd1 O8 80.40(17) 2 2 O1 Gd1 O8 136.58(17) . 2 O7 Gd1 O8 77.61(18) 2 2 O7 Gd1 O8 72.00(17) . 2 O1 Gd1 O8 136.58(17) 2 . O1 Gd1 O8 80.39(17) . . O7 Gd1 O8 72.00(17) 2 . O7 Gd1 O8 77.61(18) . . O8 Gd1 O8 138.0(2) 2 . O1 Gd1 O2 77.35(17) 2 . O1 Gd1 O2 72.48(17) . . O7 Gd1 O2 142.23(17) 2 . O7 Gd1 O2 72.31(17) . . O8 Gd1 O2 66.53(17) 2 . O8 Gd1 O2 129.54(17) . . O1 Gd1 O2 72.49(17) 2 2 O1 Gd1 O2 77.35(17) . 2 O7 Gd1 O2 72.31(17) 2 2 O7 Gd1 O2 142.23(17) . 2 O8 Gd1 O2 129.54(17) 2 2 O8 Gd1 O2 66.53(17) . 2 O2 Gd1 O2 141.1(2) . 2 O1 Gd1 Ni3 115.86(13) 2 2 O1 Gd1 Ni3 83.15(12) . 2 O7 Gd1 Ni3 120.81(12) 2 2 O7 Gd1 Ni3 36.03(12) . 2 O8 Gd1 Ni3 73.87(12) 2 2 O8 Gd1 Ni3 97.61(12) . 2 O2 Gd1 Ni3 38.53(12) . 2 O2 Gd1 Ni3 156.53(12) 2 2 O1 Gd1 Gd3 60.55(12) 2 2 O1 Gd1 Gd3 102.10(12) . 2 O7 Gd1 Gd3 110.81(13) 2 2 O7 Gd1 Gd3 84.75(13) . 2 O8 Gd1 Gd3 34.75(12) 2 2 O8 Gd1 Gd3 161.97(12) . 2 O2 Gd1 Gd3 38.49(12) . 2 O2 Gd1 Gd3 131.50(12) 2 2 Ni3 Gd1 Gd3 65.302(19) 2 2 O6 Gd2 O8 70.03(18) . . O6 Gd2 O3 73.63(19) . 2 O8 Gd2 O3 80.69(17) . 2 O6 Gd2 O9 77.2(2) . . O8 Gd2 O9 146.0(2) . . O3 Gd2 O9 99.0(2) 2 . O6 Gd2 O11 80.5(2) . . O8 Gd2 O11 93.3(2) . . O3 Gd2 O11 154.0(2) 2 . O9 Gd2 O11 72.0(2) . . O6 Gd2 N27 139.7(2) . . O8 Gd2 N27 74.99(19) . . O3 Gd2 N27 81.58(19) 2 . O9 Gd2 N27 138.9(2) . . O11 Gd2 N27 121.5(2) . . O6 Gd2 N25 155.7(2) . . O8 Gd2 N25 124.41(19) . . O3 Gd2 N25 124.9(2) 2 . O9 Gd2 N25 83.8(2) . . O11 Gd2 N25 79.3(3) . . N27 Gd2 N25 63.8(2) . . O6 Gd2 O10 108.82(19) . . O8 Gd2 O10 149.66(19) . . O3 Gd2 O10 70.38(19) 2 . O9 Gd2 O10 51.7(2) . . O11 Gd2 O10 116.7(2) . . N27 Gd2 O10 91.5(2) . . N25 Gd2 O10 69.3(2) . . O6 Gd2 O12 109.0(2) . . O8 Gd2 O12 66.87(18) . . O3 Gd2 O12 143.05(19) 2 . O9 Gd2 O12 117.7(2) . . O11 Gd2 O12 50.0(2) . . N27 Gd2 O12 73.6(2) . . N25 Gd2 O12 66.8(2) . . O10 Gd2 O12 135.8(2) . . O5 Gd3 O8 125.1(2) . . O5 Gd3 O4 72.8(2) . . O8 Gd3 O4 80.68(18) . . O5 Gd3 N8 94.4(3) . 2 O8 Gd3 N8 132.0(2) . 2 O4 Gd3 N8 87.4(2) . 2 O5 Gd3 O6 79.0(2) . . O8 Gd3 O6 69.02(18) . . O4 Gd3 O6 113.69(18) . . N8 Gd3 O6 154.2(2) 2 . O5 Gd3 N3 136.4(2) . . O8 Gd3 N3 80.0(2) . . O4 Gd3 N3 150.8(2) . . N8 Gd3 N3 89.4(2) 2 . O6 Gd3 N3 79.1(2) . . O5 Gd3 O2 147.2(2) . 2 O8 Gd3 O2 66.45(17) . 2 O4 Gd3 O2 80.18(17) . 2 N8 Gd3 O2 65.7(2) 2 2 O6 Gd3 O2 130.05(18) . 2 N3 Gd3 O2 72.09(19) . 2 O5 Gd3 N1 76.6(2) . . O8 Gd3 N1 135.4(2) . . O4 Gd3 N1 142.8(2) . . N8 Gd3 N1 74.2(2) 2 . O6 Gd3 N1 80.03(19) . . N3 Gd3 N1 62.7(2) . . O2 Gd3 N1 118.56(19) 2 . O1 Ni1 N4 85.1(3) . . O1 Ni1 N7 92.2(2) . . N4 Ni1 N7 177.1(3) . . O1 Ni1 N5 173.5(3) . . N4 Ni1 N5 100.9(3) . . N7 Ni1 N5 81.7(3) . . N16 Ni2 O3 84.6(3) 2 2 N16 Ni2 N23 177.7(3) 2 . O3 Ni2 N23 93.1(3) 2 . N16 Ni2 N21 100.5(3) 2 . O3 Ni2 N21 174.4(3) 2 . N23 Ni2 N21 81.8(3) . . N11 Ni3 O7 93.2(3) . 2 N11 Ni3 N15 169.8(3) . . O7 Ni3 N15 95.1(2) 2 . N11 Ni3 N9 77.7(3) . . O7 Ni3 N9 92.1(2) 2 . N15 Ni3 N9 96.0(3) . . N11 Ni3 N13 94.4(3) . . O7 Ni3 N13 172.2(3) 2 . N15 Ni3 N13 77.6(3) . . N9 Ni3 N13 91.5(3) . . N11 Ni3 O2 90.6(2) . 2 O7 Ni3 O2 85.3(2) 2 2 N15 Ni3 O2 96.0(2) . 2 N9 Ni3 O2 167.9(2) . 2 N13 Ni3 O2 92.6(2) . 2 O4 Ni4 N12 84.5(3) . . O4 Ni4 N19 91.8(3) . . N12 Ni4 N19 176.2(3) . . O4 Ni4 N17 175.4(3) . . N12 Ni4 N17 100.2(4) . . N19 Ni4 N17 83.6(4) . . N3 O1 Ni1 113.9(4) . . N3 O1 Gd1 118.6(4) . . Ni1 O1 Gd1 127.3(3) . . N7 O2 Ni3 108.3(4) . 2 N7 O2 Gd1 119.4(4) . . Ni3 O2 Gd1 96.8(2) 2 . N7 O2 Gd3 110.9(4) . 2 Ni3 O2 Gd3 117.0(2) 2 2 Gd1 O2 Gd3 104.21(18) . 2 N15 O3 Ni2 113.7(4) . 2 N15 O3 Gd2 124.7(4) . 2 Ni2 O3 Gd2 113.7(3) 2 2 N11 O4 Ni4 114.2(4) . . N11 O4 Gd3 120.4(4) . . Ni4 O4 Gd3 124.3(3) . . N19 O5 Gd3 121.2(5) . . N23 O6 Gd2 110.0(4) . . N23 O6 Gd3 124.1(4) . . Gd2 O6 Gd3 108.4(2) . . N27 O7 Ni3 110.3(4) . 2 N27 O7 Gd1 124.6(4) . . Ni3 O7 Gd1 100.53(19) 2 . Gd3 O8 Gd2 110.7(2) . . Gd3 O8 Gd1 109.4(2) . . Gd2 O8 Gd1 123.2(2) . . Gd3 O8 H8 103.8 . . Gd2 O8 H8 103.8 . . Gd1 O8 H8 103.8 . . C36 O9 Gd2 96.1(5) . . C36 O10 Gd2 91.7(6) . . C38 O11 Gd2 98.9(6) . . C38 O12 Gd2 90.5(5) . . C1 N1 C4 117.9(7) . . C1 N1 Gd3 124.7(6) . . C4 N1 Gd3 117.4(5) . . C2 N2 C3 115.9(8) . . C5 N3 O1 110.8(6) . . C5 N3 Gd3 126.2(6) . . O1 N3 Gd3 122.8(4) . . C5 N4 Ni1 110.8(5) . . C5 N4 H4A 109.2 . . Ni1 N4 H4A 109.3 . . C9 N5 C7 117.9(8) . . C9 N5 Ni1 114.4(5) . . C7 N5 Ni1 127.6(7) . . C6 N6 C8 115.9(9) . . C10 N7 O2 115.0(7) . . C10 N7 Ni1 117.5(6) . . O2 N7 Ni1 126.2(5) . . C10 N8 Gd3 112.0(5) . 2 C10 N8 H8' 109.0 . . Gd3 N8 H8' 109.1 2 . C17 N9 C19 117.3(7) . . C17 N9 Ni3 129.1(6) . . C19 N9 Ni3 113.5(5) . . C16 N10 C18 117.1(8) . . C20 N11 O4 110.5(7) . . C20 N11 Ni3 119.4(6) . . O4 N11 Ni3 129.8(5) . . C20 N12 Ni4 111.0(6) . . C20 N12 H12A 108.7 . . Ni4 N12 H12A 109.0 . . C11 N13 C14 117.3(8) . . C11 N13 Ni3 128.1(7) . . C14 N13 Ni3 114.5(6) . . C12 N14 C13 115.5(9) . . C15 N15 O3 109.0(7) . . C15 N15 Ni3 118.0(6) . . O3 N15 Ni3 130.8(4) . . C15 N16 Ni2 111.4(5) . 2 C15 N16 H16A 140.6 . . Ni2 N16 H16A 107.8 2 . C22 N17 C24 118.0(10) . . C22 N17 Ni4 129.3(8) . . C24 N17 Ni4 112.7(7) . . C21 N18 C23 116.9(12) . . C25 N19 O5 117.6(8) . . C25 N19 Ni4 117.0(7) . . O5 N19 Ni4 125.3(6) . . C25 N20 H20A 120.0 . . C25 N20 H20B 120.0 . . H20A N20 H20B 120.0 . . C29 N21 C27 115.5(10) . . C29 N21 Ni2 115.7(6) . . C27 N21 Ni2 128.8(9) . . C26 N22 C28 115.0(11) . . C30 N23 O6 115.8(8) . . C30 N23 Ni2 118.5(6) . . O6 N23 Ni2 125.7(5) . . C30 N24 H24A 120.0 . . C30 N24 H24B 120.0 . . H24A N24 H24B 120.0 . . C31 N25 C34 119.0(7) . . C31 N25 Gd2 123.3(6) . . C34 N25 Gd2 116.8(5) . . C32 N26 C33 116.9(7) . . C35 N27 O7 112.7(6) . . C35 N27 Gd2 123.3(5) . . O7 N27 Gd2 122.0(4) . . C35 N28 H28A 120.0 . . C35 N28 H28B 120.0 . . H28A N28 H28B 120.0 . . N1 C1 C2 121.2(10) . . N1 C1 H1 119.4 . . C2 C1 H1 119.4 . . N2 C2 C1 122.2(9) . . N2 C2 H2 118.9 . . C1 C2 H2 118.9 . . N2 C3 C4 124.2(9) . . N2 C3 H3 117.9 . . C4 C3 H3 117.9 . . N1 C4 C3 118.4(8) . . N1 C4 C5 117.1(7) . . C3 C4 C5 124.5(8) . . N3 C5 N4 119.3(8) . . N3 C5 C4 116.5(8) . . N4 C5 C4 124.2(7) . . N6 C6 C7 123.7(10) . . N6 C6 H6 118.2 . . C7 C6 H6 118.2 . . N5 C7 C6 119.3(10) . . N5 C7 H7 120.3 . . C6 C7 H7 120.3 . . C9 C8 N6 122.0(11) . . C9 C8 H8A 119.0 . . N6 C8 H8A 119.0 . . C8 C9 N5 121.0(8) . . C8 C9 C10 125.8(9) . . N5 C9 C10 112.6(7) . . N7 C10 N8 125.4(8) . . N7 C10 C9 109.6(8) . . N8 C10 C9 124.9(8) . . N13 C11 C12 121.6(10) . . N13 C11 H11 119.2 . . C12 C11 H11 119.2 . . N14 C12 C11 122.6(10) . . N14 C12 H12 118.7 . . C11 C12 H12 118.7 . . N14 C13 C14 122.9(10) . . N14 C13 H13 118.5 . . C14 C13 H13 118.5 . . N13 C14 C13 120.1(9) . . N13 C14 C15 115.3(7) . . C13 C14 C15 124.6(8) . . N15 C15 N16 121.2(8) . . N15 C15 C14 113.8(8) . . N16 C15 C14 124.9(7) . . N10 C16 C17 121.5(9) . . N10 C16 H16 119.2 . . C17 C16 H16 119.2 . . N9 C17 C16 121.9(9) . . N9 C17 H17 119.1 . . C16 C17 H17 119.1 . . N10 C18 C19 121.4(10) . . N10 C18 H18 119.3 . . C19 C18 H18 119.3 . . N9 C19 C18 120.6(8) . . N9 C19 C20 116.3(7) . . C18 C19 C20 123.0(9) . . N11 C20 N12 119.8(8) . . N11 C20 C19 112.8(8) . . N12 C20 C19 127.4(8) . . N18 C21 C22 120.9(13) . . N18 C21 H21 119.5 . . C22 C21 H21 119.5 . . N17 C22 C21 121.7(12) . . N17 C22 H22 119.2 . . C21 C22 H22 119.2 . . N18 C23 C24 122.6(12) . . N18 C23 H23 118.7 . . C24 C23 H23 118.7 . . N17 C24 C23 119.8(11) . . N17 C24 C25 114.3(9) . . C23 C24 C25 125.7(11) . . N19 C25 N20 123.0(10) . . N19 C25 C24 112.1(9) . . N20 C25 C24 124.9(10) . . N22 C26 C27 124.2(12) . . N22 C26 H26 117.9 . . C27 C26 H26 117.9 . . N21 C27 C26 120.3(13) . . N21 C27 H27 119.9 . . C26 C27 H27 119.9 . . N22 C28 C29 122.2(13) . . N22 C28 H28 118.9 . . C29 C28 H28 118.9 . . N21 C29 C28 122.8(10) . . N21 C29 C30 112.0(8) . . C28 C29 C30 125.1(10) . . N23 C30 N24 124.8(8) . . N23 C30 C29 111.5(9) . . N24 C30 C29 123.6(8) . . N25 C31 C32 121.2(9) . . N25 C31 H31 119.4 . . C32 C31 H31 119.4 . . N26 C32 C31 121.3(8) . . N26 C32 H32 119.3 . . C31 C32 H32 119.3 . . N26 C33 C34 122.0(8) . . N26 C33 H33 119.0 . . C34 C33 H33 119.0 . . N25 C34 C33 119.3(7) . . N25 C34 C35 117.5(7) . . C33 C34 C35 123.2(8) . . N27 C35 N28 125.7(7) . . N27 C35 C34 114.4(7) . . N28 C35 C34 119.9(7) . . O10 C36 O9 120.1(8) . . O10 C36 C37 120.6(11) . . O9 C36 C37 119.3(9) . . C36 C37 H37A 109.5 . . C36 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C36 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . O12 C38 O11 119.6(8) . . O12 C38 C39 120.6(9) . . O11 C38 C39 119.7(9) . . C38 C39 H39A 109.5 . . C38 C39 H39B 109.5 . . H39A C39 H39B 109.5 . . C38 C39 H39C 109.5 . . H39A C39 H39C 109.5 . . H39B C39 H39C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Gd1 O1 2.377(5) 2 Gd1 O1 2.377(5) . Gd1 O7 2.393(5) 2 Gd1 O7 2.393(5) . Gd1 O8 2.408(5) 2 Gd1 O8 2.408(5) . Gd1 O2 2.424(5) . Gd1 O2 2.424(5) 2 Gd1 Ni3 3.4222(10) 2 Gd1 Gd3 3.8776(7) 2 Gd2 O6 2.346(6) . Gd2 O8 2.365(5) . Gd2 O3 2.405(5) 2 Gd2 O9 2.441(6) . Gd2 O11 2.442(7) . Gd2 N27 2.443(7) . Gd2 N25 2.553(7) . Gd2 O10 2.560(6) . Gd2 O12 2.636(6) . Gd3 O5 2.334(7) . Gd3 O8 2.343(5) . Gd3 O4 2.374(5) . Gd3 N8 2.419(7) 2 Gd3 O6 2.427(6) . Gd3 N3 2.446(7) . Gd3 O2 2.489(5) 2 Gd3 N1 2.625(7) . Ni1 O1 1.816(5) . Ni1 N4 1.844(7) . Ni1 N7 1.855(7) . Ni1 N5 1.876(7) . Ni2 N16 1.832(7) 2 Ni2 O3 1.835(5) 2 Ni2 N23 1.848(8) . Ni2 N21 1.876(8) . Ni3 N11 2.015(7) . Ni3 O7 2.047(5) 2 Ni3 N15 2.050(7) . Ni3 N9 2.087(6) . Ni3 N13 2.088(7) . Ni3 O2 2.147(5) 2 Ni4 O4 1.813(6) . Ni4 N12 1.843(8) . Ni4 N19 1.864(8) . Ni4 N17 1.879(9) . O1 N3 1.395(8) . O2 N7 1.390(8) . O2 Ni3 2.147(5) 2 O2 Gd3 2.490(5) 2 O3 N15 1.416(9) . O3 Ni2 1.835(5) 2 O3 Gd2 2.405(5) 2 O4 N11 1.393(8) . O5 N19 1.350(10) . O6 N23 1.374(8) . O7 N27 1.399(8) . O7 Ni3 2.048(5) 2 O8 H8 1.0000 . O9 C36 1.283(13) . O10 C36 1.238(12) . O11 C38 1.263(11) . O12 C38 1.227(11) . N1 C1 1.335(12) . N1 C4 1.368(11) . N2 C2 1.330(14) . N2 C3 1.336(13) . N3 C5 1.319(10) . N4 C5 1.340(11) . N4 H4A 0.9900 . N5 C9 1.345(12) . N5 C7 1.351(11) . N6 C6 1.318(15) . N6 C8 1.360(13) . N7 C10 1.308(10) . N8 C10 1.310(11) . N8 Gd3 2.419(7) 2 N8 H8' 0.9900 . N9 C17 1.317(11) . N9 C19 1.338(11) . N10 C16 1.318(13) . N10 C18 1.334(13) . N11 C20 1.305(11) . N12 C20 1.328(12) . N12 H12A 0.9900 . N13 C11 1.315(12) . N13 C14 1.349(11) . N14 C12 1.321(15) . N14 C13 1.341(13) . N15 C15 1.312(10) . N16 C15 1.320(11) . N16 Ni2 1.832(7) 2 N16 H16A 0.9002 . N17 C22 1.314(14) . N17 C24 1.351(14) . N18 C21 1.331(17) . N18 C23 1.337(17) . N19 C25 1.291(13) . N20 C25 1.349(13) . N20 H20A 0.8800 . N20 H20B 0.8800 . N21 C29 1.322(13) . N21 C27 1.337(13) . N22 C26 1.311(18) . N22 C28 1.314(16) . N23 C30 1.287(11) . N24 C30 1.345(13) . N24 H24A 0.8800 . N24 H24B 0.8800 . N25 C31 1.310(11) . N25 C34 1.338(11) . N26 C32 1.319(12) . N26 C33 1.348(11) . N27 C35 1.307(10) . N28 C35 1.336(11) . N28 H28A 0.8800 . N28 H28B 0.8800 . C1 C2 1.383(13) . C1 H1 0.9500 . C2 H2 0.9500 . C3 C4 1.380(12) . C3 H3 0.9500 . C4 C5 1.431(12) . C6 C7 1.363(14) . C6 H6 0.9500 . C7 H7 0.9500 . C8 C9 1.342(12) . C8 H8A 0.9500 . C9 C10 1.481(11) . C11 C12 1.385(14) . C11 H11 0.9500 . C12 H12 0.9500 . C13 C14 1.379(12) . C13 H13 0.9500 . C14 C15 1.481(13) . C16 C17 1.391(13) . C16 H16 0.9500 . C17 H17 0.9500 . C18 C19 1.398(12) . C18 H18 0.9500 . C19 C20 1.474(12) . C21 C22 1.395(17) . C21 H21 0.9500 . C22 H22 0.9500 . C23 C24 1.379(15) . C23 H23 0.9500 . C24 C25 1.452(15) . C26 C27 1.377(17) . C26 H26 0.9500 . C27 H27 0.9500 . C28 C29 1.373(14) . C28 H28 0.9500 . C29 C30 1.471(13) . C31 C32 1.385(13) . C31 H31 0.9500 . C32 H32 0.9500 . C33 C34 1.382(11) . C33 H33 0.9500 . C34 C35 1.485(11) . C36 C37 1.449(13) . C37 H37A 0.9800 . C37 H37B 0.9800 . C37 H37C 0.9800 . C38 C39 1.510(14) . C39 H39A 0.9800 . C39 H39B 0.9800 . C39 H39C 0.9800 . 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 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 O8 H8 N11 1.00 2.59 3.296(8) 127.9 . O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 O8 H8 N11 1.00 2.59 3.296(8) 127.9 . O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C3 H3 N26 0.95 2.70 3.638(13) 168.3 1_565 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 O8 H8 N11 1.00 2.59 3.296(8) 127.9 . O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 N11 1.00 2.59 3.296(8) 127.9 . N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 N11 1.00 2.59 3.296(8) 127.9 . N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 N11 1.00 2.59 3.296(8) 127.9 . N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 O8 H8 O7 1.00 2.31 2.822(7) 110.5 2 O8 H8 O12 1.00 2.14 2.765(8) 119.0 . O8 H8 N11 1.00 2.59 3.296(8) 127.9 . N4 H4A N26 0.99 2.66 3.275(9) 120.3 1_565 N20 H20B N22 0.88 2.43 3.222(16) 150.0 7_566 N24 H24A O5 0.88 2.45 3.197(11) 142.7 . N28 H28A O12 0.88 2.23 2.990(9) 144.1 2 C1 H1 O5 0.95 2.55 3.124(12) 119.0 . C6 H6 N10 0.95 2.63 3.411(13) 139.4 2_565 C7 H7 N26 0.95 2.35 3.139(13) 140.3 1_565 C8 H8A N18 0.95 2.58 3.466(17) 154.7 3_455 C11 H11 N11 0.95 2.70 3.207(12) 114.4 . C16 H16 N16 0.95 2.62 3.360(11) 134.6 5_565 C17 H17 O10 0.95 2.28 3.131(12) 149.4 2 C26 H26 N6 0.95 2.46 3.203(16) 135.5 5_576 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 N4 Ni1 O1 N3 2.2(5) . N7 Ni1 O1 N3 -178.9(5) . N4 Ni1 O1 Gd1 -173.8(4) . N7 Ni1 O1 Gd1 5.1(3) . N12 Ni4 O4 N11 -2.0(5) . N19 Ni4 O4 N11 177.9(5) . N12 Ni4 O4 Gd3 166.2(4) . N19 Ni4 O4 Gd3 -13.9(4) . Ni1 O1 N3 C5 -2.6(7) . Gd1 O1 N3 C5 173.7(5) . Ni1 O1 N3 Gd3 172.7(3) . Gd1 O1 N3 Gd3 -11.0(6) . O1 Ni1 N4 C5 -1.3(5) . N5 Ni1 N4 C5 -178.9(5) . N4 Ni1 N5 C9 164.2(6) . N7 Ni1 N5 C9 -14.6(6) . N4 Ni1 N5 C7 -12.6(8) . N7 Ni1 N5 C7 168.7(7) . Ni3 O2 N7 C10 -102.0(6) 2 Gd1 O2 N7 C10 148.8(5) . Gd3 O2 N7 C10 27.6(7) 2 Ni3 O2 N7 Ni1 91.2(5) 2 Gd1 O2 N7 Ni1 -18.0(7) . Gd3 O2 N7 Ni1 -139.1(4) 2 O1 Ni1 N7 C10 -158.1(6) . N5 Ni1 N7 C10 19.7(6) . O1 Ni1 N7 O2 8.4(6) . N5 Ni1 N7 O2 -173.9(6) . Ni4 O4 N11 C20 1.0(8) . Gd3 O4 N11 C20 -167.7(6) . Ni4 O4 N11 Ni3 -173.0(4) . Gd3 O4 N11 Ni3 18.3(8) . O4 Ni4 N12 C20 2.5(7) . N17 Ni4 N12 C20 -177.9(7) . Ni2 O3 N15 C15 1.7(7) 2 Gd2 O3 N15 C15 148.8(5) 2 Ni2 O3 N15 Ni3 164.5(4) 2 Gd2 O3 N15 Ni3 -48.5(7) 2 N12 Ni4 N17 C22 3.5(12) . N19 Ni4 N17 C22 -176.4(12) . N12 Ni4 N17 C24 -176.2(9) . N19 Ni4 N17 C24 3.8(9) . Gd3 O5 N19 C25 -159.6(8) . Gd3 O5 N19 Ni4 19.3(10) . O4 Ni4 N19 C25 175.5(9) . N17 Ni4 N19 C25 -4.2(9) . O4 Ni4 N19 O5 -3.4(8) . N17 Ni4 N19 O5 177.0(8) . N16 Ni2 N21 C29 174.6(7) 2 N23 Ni2 N21 C29 -5.7(7) . N16 Ni2 N21 C27 -4.8(11) 2 N23 Ni2 N21 C27 174.9(11) . Gd2 O6 N23 C30 137.7(6) . Gd3 O6 N23 C30 -91.6(8) . Gd2 O6 N23 Ni2 -41.0(7) . Gd3 O6 N23 Ni2 89.7(6) . O3 Ni2 N23 C30 -171.2(7) 2 N21 Ni2 N23 C30 6.5(7) . O3 Ni2 N23 O6 7.5(6) 2 N21 Ni2 N23 O6 -174.8(7) . Ni3 O7 N27 C35 107.8(6) 2 Gd1 O7 N27 C35 -132.8(5) . Ni3 O7 N27 Gd2 -87.8(5) 2 Gd1 O7 N27 Gd2 31.6(6) . C4 N1 C1 C2 1.4(14) . Gd3 N1 C1 C2 179.0(8) . C3 N2 C2 C1 -2.2(16) . N1 C1 C2 N2 1.3(17) . C2 N2 C3 C4 0.5(15) . C1 N1 C4 C3 -3.1(12) . Gd3 N1 C4 C3 179.2(6) . C1 N1 C4 C5 178.1(8) . Gd3 N1 C4 C5 0.4(9) . N2 C3 C4 N1 2.2(14) . N2 C3 C4 C5 -179.1(9) . O1 N3 C5 N4 1.6(10) . Gd3 N3 C5 N4 -173.5(5) . O1 N3 C5 C4 179.7(6) . Gd3 N3 C5 C4 4.7(10) . Ni1 N4 C5 N3 0.1(9) . Ni1 N4 C5 C4 -177.9(6) . N1 C4 C5 N3 -3.0(11) . C3 C4 C5 N3 178.3(8) . N1 C4 C5 N4 175.1(7) . C3 C4 C5 N4 -3.7(13) . C8 N6 C6 C7 2.1(17) . C9 N5 C7 C6 1.7(12) . Ni1 N5 C7 C6 178.4(7) . N6 C6 C7 N5 -1.5(16) . C6 N6 C8 C9 -3.2(16) . N6 C8 C9 N5 3.7(15) . N6 C8 C9 C10 174.4(9) . C7 N5 C9 C8 -2.8(12) . Ni1 N5 C9 C8 -179.9(7) . C7 N5 C9 C10 -174.7(7) . Ni1 N5 C9 C10 8.2(9) . O2 N7 C10 N8 -4.3(11) . Ni1 N7 C10 N8 163.6(6) . O2 N7 C10 C9 172.7(6) . Ni1 N7 C10 C9 -19.4(8) . Gd3 N8 C10 N7 -22.4(10) 2 Gd3 N8 C10 C9 161.1(6) 2 C8 C9 C10 N7 -164.7(9) . N5 C9 C10 N7 6.7(10) . C8 C9 C10 N8 12.3(14) . N5 C9 C10 N8 -176.3(7) . C14 N13 C11 C12 -1.2(13) . Ni3 N13 C11 C12 177.3(7) . C13 N14 C12 C11 -0.8(16) . N13 C11 C12 N14 0.7(16) . C12 N14 C13 C14 1.7(15) . C11 N13 C14 C13 2.0(12) . Ni3 N13 C14 C13 -176.7(6) . C11 N13 C14 C15 -177.7(7) . Ni3 N13 C14 C15 3.6(9) . N14 C13 C14 N13 -2.4(14) . N14 C13 C14 C15 177.3(8) . O3 N15 C15 N16 -2.9(9) . Ni3 N15 C15 N16 -168.2(5) . O3 N15 C15 C14 174.3(6) . Ni3 N15 C15 C14 9.1(8) . Ni2 N16 C15 N15 2.7(9) 2 Ni2 N16 C15 C14 -174.2(6) 2 N13 C14 C15 N15 -8.2(10) . C13 C14 C15 N15 172.1(8) . N13 C14 C15 N16 168.9(7) . C13 C14 C15 N16 -10.8(13) . C18 N10 C16 C17 -4.4(15) . C19 N9 C17 C16 0.7(13) . Ni3 N9 C17 C16 -175.7(7) . N10 C16 C17 N9 2.5(15) . C16 N10 C18 C19 3.2(15) . C17 N9 C19 C18 -1.8(12) . Ni3 N9 C19 C18 175.1(7) . C17 N9 C19 C20 177.8(8) . Ni3 N9 C19 C20 -5.2(9) . N10 C18 C19 N9 -0.2(15) . N10 C18 C19 C20 -179.8(9) . O4 N11 C20 N12 1.1(12) . Ni3 N11 C20 N12 175.8(7) . O4 N11 C20 C19 -176.4(7) . Ni3 N11 C20 C19 -1.7(10) . Ni4 N12 C20 N11 -2.7(12) . Ni4 N12 C20 C19 174.4(7) . N9 C19 C20 N11 4.6(11) . C18 C19 C20 N11 -175.8(9) . N9 C19 C20 N12 -172.7(9) . C18 C19 C20 N12 7.0(15) . C23 N18 C21 C22 -2(2) . C24 N17 C22 C21 -3(2) . Ni4 N17 C22 C21 177.1(11) . N18 C21 C22 N17 4(2) . C21 N18 C23 C24 0(2) . C22 N17 C24 C23 0.9(18) . Ni4 N17 C24 C23 -179.3(10) . C22 N17 C24 C25 177.2(11) . Ni4 N17 C24 C25 -3.1(14) . N18 C23 C24 N17 1(2) . N18 C23 C24 C25 -175.2(14) . O5 N19 C25 N20 1.6(18) . Ni4 N19 C25 N20 -177.3(10) . O5 N19 C25 C24 -177.6(9) . Ni4 N19 C25 C24 3.4(14) . N17 C24 C25 N19 -0.2(16) . C23 C24 C25 N19 175.8(13) . N17 C24 C25 N20 -179.4(12) . C23 C24 C25 N20 -3(2) . C28 N22 C26 C27 -1(3) . C29 N21 C27 C26 0(2) . Ni2 N21 C27 C26 179.1(12) . N22 C26 C27 N21 1(3) . C26 N22 C28 C29 1(2) . C27 N21 C29 C28 0.3(16) . Ni2 N21 C29 C28 -179.2(9) . C27 N21 C29 C30 -176.4(10) . Ni2 N21 C29 C30 4.1(11) . N22 C28 C29 N21 -1(2) . N22 C28 C29 C30 175.5(12) . O6 N23 C30 N24 -1.6(13) . Ni2 N23 C30 N24 177.3(7) . O6 N23 C30 C29 175.4(7) . Ni2 N23 C30 C29 -5.8(10) . N21 C29 C30 N23 0.9(12) . C28 C29 C30 N23 -175.7(10) . N21 C29 C30 N24 177.9(9) . C28 C29 C30 N24 1.3(16) . C34 N25 C31 C32 -0.6(13) . Gd2 N25 C31 C32 -169.9(7) . C33 N26 C32 C31 -4.6(14) . N25 C31 C32 N26 4.6(15) . C32 N26 C33 C34 0.9(14) . C31 N25 C34 C33 -3.0(12) . Gd2 N25 C34 C33 167.0(6) . C31 N25 C34 C35 176.3(8) . Gd2 N25 C34 C35 -13.7(9) . N26 C33 C34 N25 2.9(13) . N26 C33 C34 C35 -176.4(8) . O7 N27 C35 N28 1.5(11) . Gd2 N27 C35 N28 -162.6(6) . O7 N27 C35 C34 -177.5(6) . Gd2 N27 C35 C34 18.3(9) . N25 C34 C35 N27 -1.9(10) . C33 C34 C35 N27 177.4(8) . N25 C34 C35 N28 179.1(7) . C33 C34 C35 N28 -1.7(12) . Gd2 O10 C36 O9 -6.6(8) . Gd2 O10 C36 C37 171.7(8) . Gd2 O9 C36 O10 6.9(9) . Gd2 O9 C36 C37 -171.3(8) . Gd2 O12 C38 O11 -9.8(10) . Gd2 O12 C38 C39 166.8(9) . Gd2 O11 C38 O12 10.7(11) . Gd2 O11 C38 C39 -165.9(9) . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.000 0.000 0.000 54.7 25.9 2 0.229 0.735 -0.015 3405.3 1044.8 3 0.500 0.500 0.000 54.8 25.9 4 0.000 0.000 0.500 54.8 26.0 5 0.500 0.500 0.500 54.8 26.0