#------------------------------------------------------------------------------ #$Date: 2019-11-29 05:55:53 +0200 (Fri, 29 Nov 2019) $ #$Revision: 244799 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/91/7059160.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_7059160 loop_ _publ_author_name 'Doroshenko, Iaroslav' 'Buchholz, Axel' 'Domincova Bergerova, Eva' 'Plass, Winfried' 'Pinkas, Jiri' _publ_section_title ; Heterometallic 3d-4f {Co2Gd4} phosphonates: new members of the potential magnetic coolers family ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/C9NJ05071J _journal_year 2019 _chemical_formula_sum 'C92 H112 Br6 Co2 Gd4 N10 Na2 O36 P6' _chemical_formula_weight 3392.03 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-04-30 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 100.792(3) _cell_angle_beta 96.032(3) _cell_angle_gamma 105.193(2) _cell_formula_units_Z 2 _cell_length_a 14.8697(10) _cell_length_b 15.9498(11) _cell_length_c 30.095(3) _cell_measurement_reflns_used 128828 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 1.4 _cell_volume 6676.2(9) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 120(2) _diffrn_detector CCD _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device ; AFC11 (Right): Eulerian 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support Fiber _diffrn_radiation_monochromator Multilayer _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0246 _diffrn_reflns_av_unetI/netI 0.0426 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 34134 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.493 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 4.146 _exptl_crystal_density_diffrn 1.687 _exptl_crystal_description prism _exptl_crystal_F_000 3308 _refine_diff_density_max 1.347 _refine_diff_density_min -1.219 _refine_diff_density_rms 0.121 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1447 _refine_ls_number_reflns 23179 _refine_ls_number_restraints 1908 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.0414 _refine_ls_R_factor_gt 0.0389 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0985 _refine_ls_wR_factor_ref 0.0998 _reflns_Friedel_coverage 0.000 _reflns_number_gt 21614 _reflns_number_total 23179 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9nj05071j2.cif _cod_data_source_block 0808a_sq _cod_database_code 7059160 _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_res_file ; 0808a_sq.res created by SHELXL-2014/7 TITL 0808 REM CELL 0.71073 14.89 15.93 30.03 100.78 96.03 105.15 REM ZERR 2 0.003 0.003 0.006 0.03 0.03 0.03 CELL 0.71073 14.8697 15.9498 30.095 100.792 96.032 105.193 ZERR 2 0.0010 0.0011 0.003 0.003 0.003 0.002 LATT 1 SFAC C N O P H Co Br Gd NA UNIT 184 20 72 12 224 4 12 8 4 L.S. 15 0 121 OMIT 0 50 OMIT -1 1 0 TEMP -153 ACTA BOND FMAP 2 PLAN 40 ABIN RIGU FREE C52 Na2 WGHT 0.032500 30.000000 FVAR 0.06034 GD1 8 0.292558 0.712448 0.704648 11.00000 0.03506 0.02521 = 0.01719 0.00382 -0.00061 0.00503 GD2 8 0.434892 0.562215 0.747464 11.00000 0.03210 0.02169 = 0.02378 0.00214 0.00272 0.00577 GD3 8 0.604224 0.866687 0.847960 11.00000 0.03239 0.02315 = 0.01771 0.00376 -0.00057 0.00605 GD4 8 0.658847 0.901056 0.728091 11.00000 0.03597 0.02391 = 0.01831 0.00490 -0.00080 0.00444 CO1 6 0.069354 0.357268 0.594410 11.00000 0.04250 0.03784 = 0.02834 -0.00707 0.00046 -0.00056 CO2 6 0.980632 1.125108 0.895981 11.00000 0.03341 0.02069 = 0.02833 0.00304 -0.00256 0.00326 NA1 9 0.353501 0.368163 0.640455 11.00000 0.06556 0.04273 = 0.05054 -0.00334 0.01309 0.01051 NA2 9 0.981864 1.100619 0.781648 11.00000 0.08429 0.05316 = 0.04220 0.00781 0.01178 0.00462 N1 2 0.119576 0.338173 0.536947 11.00000 0.04614 0.07030 = 0.02960 -0.01744 -0.00047 0.00087 N2 2 0.070167 0.471413 0.577605 11.00000 0.04720 0.05328 = 0.02507 0.00155 -0.00263 0.00050 N3 2 1.073058 1.058551 0.891779 11.00000 0.03361 0.03086 = 0.03523 -0.00210 -0.00115 0.00191 N4 2 0.928353 1.040339 0.933174 11.00000 0.03266 0.01998 = 0.02553 0.00178 -0.00665 0.00226 O21 3 0.079589 0.246087 0.603936 11.00000 0.05561 0.03401 = 0.06931 -0.00493 0.00224 0.00141 O22 3 1.034715 1.193460 0.855134 11.00000 0.05426 0.03141 = 0.03874 0.01201 0.00843 0.00343 O23 3 0.195863 0.746657 0.760585 11.00000 0.05437 0.09767 = 0.02615 0.01328 0.01122 0.04549 O24 3 0.500485 0.497914 0.682094 11.00000 0.05057 0.03329 = 0.04378 0.00159 0.02324 0.01149 O25 3 0.771840 0.820661 0.702834 11.00000 0.04994 0.04066 = 0.04014 0.01339 0.01873 0.01467 O26 3 0.514431 0.969213 0.873316 11.00000 0.04175 0.03969 = 0.02230 0.00416 0.00338 0.01521 O41 3 0.422579 0.373105 0.575264 11.00000 0.13833 0.07505 = 0.08405 0.01012 0.05182 0.03876 O42 3 0.248764 0.229903 0.616015 11.00000 0.07662 0.04309 = 0.10588 -0.01154 -0.00557 0.01360 O43 3 0.418782 0.304187 0.696290 11.00000 0.06496 0.04701 = 0.07119 0.00501 0.01162 0.01152 O51 3 1.123965 1.117135 0.754557 11.00000 0.10790 0.11036 = 0.05680 -0.01899 0.04090 -0.02808 O52 3 0.939443 0.956442 0.732914 11.00000 0.06795 0.07310 = 0.10291 0.01313 0.00700 0.02322 O53 3 0.886205 1.125661 0.721780 11.00000 0.06996 0.05427 = 0.05505 0.01910 0.00036 -0.00768 C1 1 0.137673 0.262032 0.516949 11.00000 0.05913 0.08522 = 0.05743 -0.02914 -0.00017 0.00834 AFIX 43 H1 5 0.121311 0.211054 0.529764 11.00000 -1.20000 AFIX 0 C2 1 0.180554 0.257992 0.477314 11.00000 0.08581 0.11999 = 0.05027 -0.03139 0.01242 0.02606 AFIX 43 H2 5 0.191999 0.204375 0.462834 11.00000 -1.20000 AFIX 0 C3 1 0.206359 0.335941 0.459433 11.00000 0.10792 0.13714 = 0.06149 -0.00863 0.00680 0.02413 AFIX 43 H3 5 0.237884 0.335161 0.433556 11.00000 -1.20000 AFIX 0 C4 1 0.186584 0.410445 0.478772 11.00000 0.09428 0.12833 = 0.03466 0.00732 0.02403 0.02202 AFIX 43 H4 5 0.202420 0.461723 0.466161 11.00000 -1.20000 AFIX 0 C5 1 0.142570 0.412223 0.517566 11.00000 0.05685 0.08430 = 0.03921 0.00052 -0.00812 -0.00076 C6 1 0.109519 0.486175 0.540215 11.00000 0.05036 0.07128 = 0.02379 0.00442 -0.00883 -0.00501 C7 1 0.110947 0.564258 0.523606 11.00000 0.05939 0.07887 = 0.04060 0.02050 -0.01655 -0.01011 AFIX 43 H7 5 0.139234 0.574664 0.497518 11.00000 -1.20000 AFIX 0 C8 1 0.070691 0.623834 0.546066 11.00000 0.07532 0.06421 = 0.05012 0.01500 -0.02943 -0.00369 AFIX 43 H8 5 0.070267 0.676121 0.535354 11.00000 -1.20000 AFIX 0 C9 1 0.031603 0.609147 0.583245 11.00000 0.07934 0.05149 = 0.04769 0.01205 -0.02566 0.00122 AFIX 43 H9 5 0.003763 0.651009 0.598698 11.00000 -1.20000 AFIX 0 C10 1 0.031916 0.532363 0.599158 11.00000 0.05837 0.04359 = 0.04303 0.00276 -0.00928 0.00189 AFIX 43 H10 5 0.004701 0.522886 0.625638 11.00000 -1.20000 AFIX 0 C11 1 1.149404 1.077613 0.872344 11.00000 0.03474 0.05511 = 0.04305 0.00344 0.00495 0.00797 AFIX 43 H11 5 1.164293 1.130512 0.861025 11.00000 -1.20000 AFIX 0 C12 1 1.209351 1.022559 0.867804 11.00000 0.04115 0.07960 = 0.05620 0.01136 0.00780 0.02066 AFIX 43 H12 5 1.262444 1.035987 0.852600 11.00000 -1.20000 AFIX 0 C13 1 1.188145 0.948709 0.886192 11.00000 0.04391 0.07159 = 0.05488 0.00433 -0.00027 0.02619 AFIX 43 H13 5 1.228051 0.910832 0.884189 11.00000 -1.20000 AFIX 0 C14 1 1.111280 0.928525 0.907220 11.00000 0.04496 0.04534 = 0.03489 -0.00068 -0.00498 0.01717 AFIX 43 H14 5 1.097338 0.876834 0.919579 11.00000 -1.20000 AFIX 0 C15 1 1.052449 0.985036 0.910512 11.00000 0.03356 0.03061 = 0.02641 -0.00271 -0.00594 0.00787 C16 1 0.971849 0.974581 0.933179 11.00000 0.03585 0.02211 = 0.02515 0.00020 -0.00920 0.00552 C17 1 0.938889 0.907371 0.956587 11.00000 0.03947 0.02468 = 0.02552 0.00182 -0.00818 0.00551 AFIX 43 H17 5 0.968894 0.861610 0.956595 11.00000 -1.20000 AFIX 0 C18 1 0.863667 0.906979 0.979513 11.00000 0.04143 0.03148 = 0.02492 0.00551 -0.01143 0.00133 AFIX 43 H18 5 0.841264 0.861160 0.995198 11.00000 -1.20000 AFIX 0 C19 1 0.820875 0.974624 0.979403 11.00000 0.03434 0.03597 = 0.02708 0.00682 -0.00891 0.00250 AFIX 43 H19 5 0.768808 0.976021 0.995023 11.00000 -1.20000 AFIX 0 C20 1 0.855798 1.040099 0.955993 11.00000 0.03062 0.03022 = 0.02548 0.00345 -0.00244 0.00836 AFIX 43 H20 5 0.826986 1.086720 0.956173 11.00000 -1.20000 AFIX 0 C21 1 -0.001024 0.177141 0.607215 11.00000 0.06136 0.03931 = 0.05915 0.00059 -0.00297 -0.00117 AFIX 137 H21A 5 -0.024692 0.194840 0.635643 11.00000 -1.50000 H21B 5 0.016622 0.122132 0.607345 11.00000 -1.50000 H21C 5 -0.050443 0.167033 0.580914 11.00000 -1.50000 AFIX 0 C22 1 1.079525 1.284866 0.870560 11.00000 0.07963 0.03652 = 0.06015 0.01177 0.01012 -0.00461 AFIX 137 H22A 5 1.037529 1.313460 0.886573 11.00000 -1.50000 H22B 5 1.094469 1.311095 0.844311 11.00000 -1.50000 H22C 5 1.137965 1.294070 0.891603 11.00000 -1.50000 AFIX 0 C23 1 0.174023 0.836624 0.767029 11.00000 0.13712 0.12711 = 0.07562 0.02395 0.01818 0.09433 AFIX 137 H23A 5 0.231533 0.884616 0.781477 11.00000 -1.50000 H23B 5 0.125400 0.836788 0.786620 11.00000 -1.50000 H23C 5 0.151190 0.845916 0.737104 11.00000 -1.50000 AFIX 0 C24 1 0.589420 0.476288 0.690064 11.00000 0.06726 0.05096 = 0.13142 0.01261 0.03011 0.02237 AFIX 137 H24A 5 0.615841 0.495994 0.722776 11.00000 -1.50000 H24B 5 0.634059 0.506630 0.672380 11.00000 -1.50000 H24C 5 0.578094 0.411713 0.680391 11.00000 -1.50000 AFIX 0 C25 1 0.772574 0.786918 0.654701 11.00000 0.08761 0.05459 = 0.04130 0.01510 0.03487 0.03006 AFIX 137 H25A 5 0.715739 0.736958 0.641997 11.00000 -1.50000 H25B 5 0.828749 0.766547 0.651451 11.00000 -1.50000 H25C 5 0.773730 0.834445 0.638124 11.00000 -1.50000 AFIX 0 C26 1 0.455283 0.959905 0.907510 11.00000 0.04926 0.05391 = 0.02779 0.00480 0.00962 0.02211 AFIX 137 H26A 5 0.402606 0.905313 0.896706 11.00000 -1.50000 H26B 5 0.430574 1.011455 0.913530 11.00000 -1.50000 H26C 5 0.492022 0.956550 0.935792 11.00000 -1.50000 AFIX 0 C41 1 0.416613 0.297806 0.538726 11.00000 0.11959 0.09482 = 0.06124 -0.00311 0.02331 0.04298 AFIX 137 H41A 5 0.473661 0.278531 0.543196 11.00000 -1.50000 H41B 5 0.411070 0.315123 0.509212 11.00000 -1.50000 H41C 5 0.361062 0.248702 0.538990 11.00000 -1.50000 AFIX 0 C42 1 0.256476 0.143500 0.600643 11.00000 0.09567 0.04653 = 0.12915 -0.00953 0.03330 0.01231 AFIX 137 H42A 5 0.220317 0.117878 0.569699 11.00000 -1.50000 H42B 5 0.231474 0.105999 0.621443 11.00000 -1.50000 H42C 5 0.323005 0.146471 0.600084 11.00000 -1.50000 AFIX 0 C43 1 0.358953 0.244814 0.716268 11.00000 0.08597 0.06641 = 0.09907 0.03458 0.00116 0.00455 AFIX 137 H43A 5 0.313252 0.272597 0.729285 11.00000 -1.50000 H43B 5 0.396181 0.229282 0.740640 11.00000 -1.50000 H43C 5 0.325261 0.190722 0.692958 11.00000 -1.50000 AFIX 0 C51 1 1.125031 1.083876 0.708614 11.00000 0.07870 0.11397 = 0.06825 -0.01477 0.02352 -0.01599 AFIX 137 H51A 5 1.158306 1.038088 0.705934 11.00000 -1.50000 H51B 5 1.157507 1.132403 0.695115 11.00000 -1.50000 H51C 5 1.060031 1.057660 0.692366 11.00000 -1.50000 AFIX 0 C52 1 0.984941 0.913754 0.759609 11.00000 0.08538 0.06377 = 0.11571 0.02626 -0.01354 0.00716 AFIX 137 H52A 5 1.052852 0.944311 0.765932 11.00000 -1.50000 H52B 5 0.974110 0.851840 0.743309 11.00000 -1.50000 H52C 5 0.960219 0.914752 0.788573 11.00000 -1.50000 AFIX 0 C53 1 0.837299 1.187133 0.708819 11.00000 0.09771 0.05231 = 0.06297 0.02401 0.02055 0.01087 AFIX 137 H53A 5 0.773244 1.171303 0.716230 11.00000 -1.50000 H53B 5 0.833941 1.183719 0.675807 11.00000 -1.50000 H53C 5 0.871637 1.247953 0.725655 11.00000 -1.50000 AFIX 0 RESI 1 P1 4 0.490028 0.692340 0.658120 11.00000 0.03586 0.02900 = 0.01903 0.00011 0.00266 0.00151 BR1 7 0.075449 0.946849 0.527237 11.00000 0.08190 0.05807 = 0.04361 0.02486 -0.01155 0.01682 O1 3 0.426490 0.658607 0.693094 11.00000 0.03408 0.02731 = 0.02013 0.00307 0.00511 0.00675 O2 3 0.541314 0.625220 0.640631 11.00000 0.04868 0.03607 = 0.02811 -0.00003 0.01228 0.00872 O3 3 0.554536 0.786164 0.677446 11.00000 0.04124 0.03149 = 0.01955 0.00289 0.00244 0.00231 O4 3 0.176921 0.755197 0.670032 11.00000 0.05058 0.05318 = 0.02504 0.01786 0.00452 0.01894 N1 2 0.335330 0.739547 0.626818 11.00000 0.04151 0.03350 = 0.01974 0.00124 0.00051 0.00137 C1 1 0.407044 0.696750 0.608695 11.00000 0.04079 0.03848 = 0.01564 0.00165 0.00200 0.00121 C2 1 0.351447 0.600557 0.583482 11.00000 0.04300 0.03982 = 0.02385 -0.00821 0.00386 0.00031 AFIX 137 H2A 5 0.315730 0.570499 0.604451 11.00000 -1.50000 H2B 5 0.395607 0.568132 0.572897 11.00000 -1.50000 H2C 5 0.307690 0.601940 0.557085 11.00000 -1.50000 AFIX 0 C3 1 0.465888 0.744099 0.576560 11.00000 0.05103 0.05662 = 0.02216 0.00850 0.00427 0.00422 AFIX 137 H3A 5 0.425015 0.738412 0.547747 11.00000 -1.50000 H3B 5 0.516284 0.716655 0.570208 11.00000 -1.50000 H3C 5 0.493774 0.807330 0.591294 11.00000 -1.50000 AFIX 0 C4 1 0.301106 0.785996 0.601831 11.00000 0.04753 0.03368 = 0.02027 0.00245 -0.00066 0.00098 AFIX 43 H4 5 0.332447 0.799179 0.576961 11.00000 -1.20000 AFIX 0 C5 1 0.220484 0.819867 0.607718 11.00000 0.04977 0.03523 = 0.01947 0.00203 -0.00590 0.00419 C6 1 0.196155 0.867419 0.574643 11.00000 0.06277 0.03540 = 0.02411 0.00610 -0.00712 0.00658 AFIX 43 H6 5 0.235852 0.881514 0.552712 11.00000 -1.20000 AFIX 0 C7 1 0.113746 0.892606 0.575098 11.00000 0.06451 0.03543 = 0.02975 0.00665 -0.00832 0.01052 C8 1 0.057177 0.877384 0.607197 11.00000 0.05981 0.04734 = 0.03354 0.01140 -0.00891 0.01843 AFIX 43 H8 5 0.002723 0.897955 0.607182 11.00000 -1.20000 AFIX 0 C9 1 0.078637 0.832263 0.639687 11.00000 0.05486 0.05188 = 0.03746 0.01310 0.00210 0.01881 AFIX 43 H9 5 0.038395 0.821206 0.661760 11.00000 -1.20000 AFIX 0 C10 1 0.161691 0.801637 0.640500 11.00000 0.04714 0.03915 = 0.02465 0.00756 -0.00465 0.00985 RESI 2 P1 4 0.363226 0.703734 0.824016 11.00000 0.03258 0.02401 = 0.01809 0.00503 0.00370 0.00688 BR1 7 0.714651 0.393338 0.928951 11.00000 0.09065 0.04178 = 0.11434 -0.01128 -0.05793 0.03487 O1 3 0.342414 0.659016 0.772052 11.00000 0.03900 0.02958 = 0.01420 0.00647 0.00846 0.01357 O2 3 0.290572 0.750810 0.837926 11.00000 0.04400 0.03632 = 0.02016 0.00609 0.00352 0.01743 O3 3 0.464205 0.760559 0.837408 11.00000 0.03972 0.03102 = 0.03118 0.00787 -0.00045 0.00606 O4 3 0.477165 0.445023 0.766966 11.00000 0.05732 0.03359 = 0.03926 0.01033 0.01096 0.01978 N1 2 0.415959 0.562081 0.832774 11.00000 0.03041 0.02438 = 0.03310 0.00909 0.00408 0.00511 C1 1 0.351555 0.610039 0.852813 11.00000 0.03436 0.02907 = 0.01811 0.00645 0.00628 0.01039 C2 1 0.252944 0.544731 0.838743 11.00000 0.03566 0.03402 = 0.03587 0.01166 0.00806 0.00887 AFIX 137 H2A 5 0.240681 0.521578 0.805466 11.00000 -1.50000 H2B 5 0.206158 0.575342 0.847513 11.00000 -1.50000 H2C 5 0.248521 0.495236 0.854193 11.00000 -1.50000 AFIX 0 C3 1 0.371912 0.645608 0.904754 11.00000 0.04455 0.04390 = 0.02083 0.00968 0.00552 0.01638 AFIX 137 H3A 5 0.363551 0.595557 0.919999 11.00000 -1.50000 H3B 5 0.328223 0.679812 0.913754 11.00000 -1.50000 H3C 5 0.437015 0.684267 0.913817 11.00000 -1.50000 AFIX 0 C4 1 0.466888 0.533409 0.860056 11.00000 0.04013 0.02992 = 0.03455 0.00988 -0.00213 0.01069 AFIX 43 H4 5 0.464146 0.550339 0.891762 11.00000 -1.20000 AFIX 0 C5 1 0.528403 0.477944 0.848088 11.00000 0.03573 0.02565 = 0.04463 0.01244 0.00261 0.00793 C6 1 0.583869 0.463779 0.884864 11.00000 0.04693 0.02427 = 0.05969 0.01232 -0.00868 0.00875 AFIX 43 H6 5 0.581491 0.491584 0.915353 11.00000 -1.20000 AFIX 0 C7 1 0.642061 0.409664 0.877164 11.00000 0.04591 0.02538 = 0.08807 0.00396 -0.01435 0.01223 C8 1 0.643937 0.367146 0.833613 11.00000 0.06022 0.03898 = 0.09460 0.00592 -0.00792 0.02743 AFIX 43 H8 5 0.682628 0.328448 0.828916 11.00000 -1.20000 AFIX 0 C9 1 0.590317 0.379448 0.796066 11.00000 0.06301 0.03780 = 0.07016 0.00499 0.00986 0.02751 AFIX 43 H9 5 0.593790 0.350607 0.765938 11.00000 -1.20000 AFIX 0 C10 1 0.529764 0.435680 0.802824 11.00000 0.04880 0.02905 = 0.05687 0.01211 0.00650 0.01472 RESI 3 P1 4 0.677630 0.711909 0.777450 11.00000 0.03018 0.02464 = 0.02186 0.00446 0.00134 0.00765 BR1 7 0.596365 0.631215 1.055247 11.00000 0.17938 0.08055 = 0.05548 0.04599 0.05599 0.04899 O1 3 0.662684 0.805692 0.780740 11.00000 0.03826 0.02105 = 0.02017 0.00412 0.00242 0.00687 O2 3 0.734439 0.690475 0.740229 11.00000 0.03830 0.03412 = 0.02782 0.00516 0.00581 0.01188 O3 3 0.584306 0.642020 0.773879 11.00000 0.03255 0.02757 = 0.03289 0.00534 0.00263 0.00668 O4 3 0.616187 0.874582 0.923276 11.00000 0.04116 0.03715 = 0.01809 0.00755 0.00003 0.01089 N1 2 0.692401 0.753141 0.867398 11.00000 0.03007 0.03028 = 0.01586 0.00544 0.00126 0.00728 C1 1 0.748007 0.720662 0.833042 11.00000 0.03690 0.02496 = 0.02798 0.00632 -0.00087 0.00967 C2 1 0.843206 0.791130 0.838714 11.00000 0.03100 0.03335 = 0.03517 0.00542 -0.00341 0.00807 AFIX 137 H2A 5 0.832756 0.848868 0.837461 11.00000 -1.50000 H2B 5 0.877182 0.773913 0.813969 11.00000 -1.50000 H2C 5 0.880673 0.795758 0.868344 11.00000 -1.50000 AFIX 0 C3 1 0.765732 0.629144 0.833326 11.00000 0.04908 0.03176 = 0.03569 0.01184 -0.00231 0.01706 AFIX 137 H3A 5 0.812179 0.635067 0.860213 11.00000 -1.50000 H3B 5 0.789841 0.609105 0.805388 11.00000 -1.50000 H3C 5 0.706373 0.585440 0.834557 11.00000 -1.50000 AFIX 0 C4 1 0.683608 0.716733 0.902387 11.00000 0.03058 0.03390 = 0.02072 0.00660 -0.00164 0.00674 AFIX 43 H4 5 0.707543 0.666912 0.901760 11.00000 -1.20000 AFIX 0 C5 1 0.642758 0.741801 0.941551 11.00000 0.02692 0.03641 = 0.02253 0.00615 -0.00116 0.00127 C6 1 0.636148 0.687225 0.973240 11.00000 0.04705 0.03905 = 0.02378 0.01071 0.00423 0.00600 AFIX 43 H6 5 0.654581 0.634099 0.966694 11.00000 -1.20000 AFIX 0 C7 1 0.603665 0.709004 1.013401 11.00000 0.08087 0.05581 = 0.03387 0.02209 0.01199 0.01567 C8 1 0.574725 0.786228 1.025007 11.00000 0.09399 0.06910 = 0.03537 0.02134 0.02453 0.02807 AFIX 43 H8 5 0.550750 0.799702 1.052683 11.00000 -1.20000 AFIX 0 C9 1 0.582504 0.842071 0.994492 11.00000 0.06543 0.05194 = 0.02753 0.00991 0.01448 0.01864 AFIX 43 H9 5 0.566722 0.896328 1.002536 11.00000 -1.20000 AFIX 0 C10 1 0.613144 0.821341 0.951676 11.00000 0.03186 0.03897 = 0.01989 0.00516 0.00095 0.00761 RESI 4 P1 4 0.457888 0.937597 0.761115 11.00000 0.03843 0.02158 = 0.02327 0.00409 0.00026 0.00773 BR1 7 0.627512 0.982857 0.483896 11.00000 0.07878 0.10743 = 0.02495 0.01783 0.00716 0.04143 O1 3 0.551416 0.921591 0.779748 11.00000 0.03244 0.02729 = 0.02198 0.00959 0.00127 0.00624 O2 3 0.419080 0.985336 0.799981 11.00000 0.04840 0.03241 = 0.01976 0.00459 0.00525 0.01664 O3 3 0.388341 0.851655 0.733024 11.00000 0.03721 0.02635 = 0.03054 0.00331 0.00334 0.00613 O4 3 0.740365 0.976470 0.680928 11.00000 0.04217 0.04352 = 0.02470 0.01587 0.00074 0.00280 N1 2 0.555115 0.982518 0.693645 11.00000 0.03688 0.02919 = 0.02474 0.00560 0.00273 0.00730 C1 1 0.488783 1.013758 0.721416 11.00000 0.03922 0.02640 = 0.02371 0.00656 0.00004 0.00856 C2 1 0.545177 1.107383 0.749520 11.00000 0.04616 0.02894 = 0.03574 0.00772 -0.00001 0.00561 AFIX 137 H2A 5 0.601539 1.103687 0.768172 11.00000 -1.50000 H2B 5 0.505681 1.131251 0.769594 11.00000 -1.50000 H2C 5 0.564207 1.146811 0.728685 11.00000 -1.50000 AFIX 0 C3 1 0.395724 1.016617 0.694912 11.00000 0.04866 0.04665 = 0.02315 0.01215 0.00132 0.01724 AFIX 137 H3A 5 0.409605 1.057507 0.674304 11.00000 -1.50000 H3B 5 0.357292 1.037403 0.716631 11.00000 -1.50000 H3C 5 0.361008 0.956763 0.676921 11.00000 -1.50000 AFIX 0 C4 1 0.553226 0.994098 0.652338 11.00000 0.04938 0.03011 = 0.02606 0.00770 -0.00389 0.00794 AFIX 43 H4 5 0.500435 1.010345 0.640005 11.00000 -1.20000 AFIX 0 C5 1 0.622817 0.985154 0.622252 11.00000 0.05098 0.03671 = 0.02629 0.00830 0.00039 0.00998 C6 1 0.599791 0.987041 0.575654 11.00000 0.05483 0.05129 = 0.02669 0.01070 0.00092 0.01825 AFIX 43 H6 5 0.538723 0.989872 0.564493 11.00000 -1.20000 AFIX 0 C7 1 0.662817 0.984895 0.547066 11.00000 0.06245 0.05548 = 0.02268 0.01119 0.00789 0.02404 C8 1 0.756418 0.987809 0.562493 11.00000 0.05843 0.05996 = 0.03981 0.02163 0.01027 0.01702 AFIX 43 H8 5 0.801666 0.990423 0.542348 11.00000 -1.20000 AFIX 0 C9 1 0.780230 0.986743 0.607815 11.00000 0.04829 0.06171 = 0.02904 0.02133 0.01061 0.01332 AFIX 43 H9 5 0.843541 0.989861 0.618843 11.00000 -1.20000 AFIX 0 C10 1 0.714812 0.981232 0.638513 11.00000 0.05107 0.03566 = 0.02341 0.00998 0.00274 0.00776 RESI 5 P1 4 0.210323 0.471209 0.673324 11.00000 0.03627 0.02704 = 0.02661 -0.00270 -0.00091 0.00247 BR1 7 -0.427884 0.231115 0.626701 11.00000 0.03855 0.05239 = 0.07245 0.00160 -0.00110 0.00704 O1 3 0.212007 0.566291 0.672209 11.00000 0.04218 0.02883 = 0.02861 0.00115 -0.00379 0.00137 O2 3 0.296943 0.466829 0.703491 11.00000 0.03544 0.02653 = 0.04144 -0.00291 -0.00302 0.00337 O3 3 0.199676 0.410443 0.625571 11.00000 0.04530 0.03862 = 0.03225 -0.00936 -0.00059 0.00643 O4 3 -0.052662 0.307602 0.559383 11.00000 0.05190 0.05467 = 0.02851 -0.00896 0.00025 0.00001 N1 2 0.027709 0.383657 0.652147 11.00000 0.04117 0.02952 = 0.02604 0.00129 -0.00681 -0.00064 C1 1 0.102213 0.420584 0.695184 11.00000 0.03754 0.03513 = 0.01766 0.00150 -0.00165 -0.00227 C2 1 0.077986 0.490675 0.729204 11.00000 0.04007 0.05151 = 0.02241 -0.00189 -0.00104 0.00221 AFIX 137 H2A 5 0.055008 0.530701 0.712930 11.00000 -1.50000 H2B 5 0.134478 0.525077 0.751547 11.00000 -1.50000 H2C 5 0.028775 0.461660 0.745176 11.00000 -1.50000 AFIX 0 C3 1 0.115446 0.341203 0.714672 11.00000 0.05586 0.04514 = 0.03919 0.01461 -0.00448 0.00150 AFIX 137 H3A 5 0.166193 0.362766 0.741221 11.00000 -1.50000 H3B 5 0.132005 0.299121 0.691074 11.00000 -1.50000 H3C 5 0.056565 0.311193 0.724128 11.00000 -1.50000 AFIX 0 C4 1 -0.059415 0.367447 0.658172 11.00000 0.04255 0.03587 = 0.02733 0.00576 -0.00101 0.00008 AFIX 43 H4 5 -0.071574 0.384689 0.688394 11.00000 -1.20000 AFIX 0 C5 1 -0.140289 0.324569 0.621840 11.00000 0.04171 0.03829 = 0.02721 -0.00053 -0.00236 0.00326 C6 1 -0.230268 0.306705 0.636860 11.00000 0.04534 0.03610 = 0.04324 0.00552 0.00077 0.00413 AFIX 43 H6 5 -0.234771 0.326946 0.668081 11.00000 -1.20000 AFIX 0 C7 1 -0.309736 0.260089 0.605666 11.00000 0.04092 0.03958 = 0.05057 -0.00139 -0.00337 0.00363 C8 1 -0.304032 0.231927 0.559478 11.00000 0.04832 0.05674 = 0.04502 -0.00613 -0.00810 0.00234 AFIX 43 H8 5 -0.359858 0.199847 0.538252 11.00000 -1.20000 AFIX 0 C9 1 -0.218889 0.250147 0.544624 11.00000 0.05247 0.06991 = 0.03887 -0.00908 -0.00785 0.00258 AFIX 43 H9 5 -0.216749 0.231788 0.512943 11.00000 -1.20000 AFIX 0 C10 1 -0.132757 0.296205 0.575561 11.00000 0.04375 0.04321 = 0.03221 -0.00064 0.00081 0.00108 RESI 6 P1 4 0.801795 1.036645 0.833450 11.00000 0.03711 0.02234 = 0.02203 0.00313 -0.00250 0.00416 BR1 7 0.994540 1.504117 1.081835 11.00000 0.11245 0.03503 = 0.03408 -0.00389 -0.00092 0.02252 O1 3 0.742839 0.975219 0.859308 11.00000 0.03825 0.02418 = 0.02025 0.00511 -0.00317 0.00338 O2 3 0.763408 1.014819 0.782736 11.00000 0.04696 0.02867 = 0.01879 0.00653 -0.00127 0.00342 O3 3 0.907122 1.041131 0.841149 11.00000 0.03349 0.02955 = 0.02430 0.00347 -0.00164 0.00371 O4 3 1.061203 1.202719 0.948267 11.00000 0.03746 0.02624 = 0.03505 0.00164 -0.00832 0.00296 N1 2 0.881695 1.181991 0.899599 11.00000 0.03902 0.02363 = 0.02105 0.00419 -0.00490 0.00457 C1 1 0.801299 1.150619 0.859733 11.00000 0.04110 0.02525 = 0.02164 0.00383 -0.00837 0.00665 C2 1 0.705691 1.148302 0.875162 11.00000 0.04170 0.03237 = 0.03568 0.00117 -0.00384 0.01266 AFIX 137 H2A 5 0.698439 1.116965 0.900225 11.00000 -1.50000 H2B 5 0.654696 1.117079 0.849334 11.00000 -1.50000 H2C 5 0.702891 1.209382 0.885779 11.00000 -1.50000 AFIX 0 C3 1 0.822754 1.214163 0.827522 11.00000 0.04886 0.03391 = 0.02424 0.01032 -0.00523 0.00678 AFIX 137 H3A 5 0.826748 1.274653 0.843754 11.00000 -1.50000 H3B 5 0.772259 1.194989 0.800906 11.00000 -1.50000 H3C 5 0.883022 1.213623 0.817234 11.00000 -1.50000 AFIX 0 C4 1 0.882845 1.247177 0.932433 11.00000 0.04227 0.02507 = 0.03674 0.00741 -0.00568 0.01079 AFIX 43 H4 5 0.829363 1.269204 0.931106 11.00000 -1.20000 AFIX 0 C5 1 0.956744 1.289529 0.970633 11.00000 0.04927 0.02491 = 0.02912 0.00610 -0.00465 0.00762 C6 1 0.942682 1.360050 1.002833 11.00000 0.06515 0.02915 = 0.03524 0.00153 -0.00618 0.01483 AFIX 43 H6 5 0.884626 1.374434 0.999398 11.00000 -1.20000 AFIX 0 C7 1 1.012642 1.407592 1.038941 11.00000 0.07661 0.02805 = 0.03008 0.00514 -0.00501 0.01139 C8 1 1.098552 1.386548 1.044372 11.00000 0.07044 0.02464 = 0.04360 0.00260 -0.01564 0.00485 AFIX 43 H8 5 1.147414 1.420298 1.069090 11.00000 -1.20000 AFIX 0 C9 1 1.111396 1.317708 1.014107 11.00000 0.05448 0.02694 = 0.04264 0.00292 -0.01568 0.00481 AFIX 43 H9 5 1.169253 1.303289 1.018650 11.00000 -1.20000 AFIX 0 C10 1 1.041849 1.266527 0.976000 11.00000 0.04344 0.01859 = 0.03692 0.00545 -0.00600 -0.00082 RESI 0 HKLF 4 REM 0808 REM R1 = 0.0389 for 21614 Fo > 4sig(Fo) and 0.0414 for all 23179 data REM 1447 parameters refined using 1908 restraints END WGHT 0.0327 29.5793 REM Highest difference peak 1.347, deepest hole -1.219, 1-sigma level 0.121 Q1 1 0.6908 0.5122 0.7085 11.00000 0.05 1.35 Q2 1 0.7263 0.3819 0.8971 11.00000 0.05 1.28 Q3 1 0.5779 0.9312 0.4781 11.00000 0.05 1.23 Q4 1 0.1122 0.9999 0.5429 11.00000 0.05 1.14 Q5 1 0.3260 0.3171 0.7139 11.00000 0.05 0.98 Q6 1 0.6637 0.9521 0.7337 11.00000 0.05 0.93 Q7 1 0.4376 0.5397 0.7737 11.00000 0.05 0.88 Q8 1 0.5579 0.8737 0.8595 11.00000 0.05 0.87 Q9 1 0.5756 0.5754 1.0408 11.00000 0.05 0.84 Q10 1 0.6299 0.9434 0.8672 11.00000 0.05 0.83 Q11 1 0.0980 0.7409 0.7590 11.00000 0.05 0.82 Q12 1 1.0318 1.1711 0.7795 11.00000 0.05 0.79 Q13 1 0.6384 0.9214 0.7708 11.00000 0.05 0.79 Q14 1 0.0639 0.3182 0.6137 11.00000 0.05 0.79 Q15 1 0.6627 0.3567 0.9409 11.00000 0.05 0.78 Q16 1 0.3330 0.7824 0.7287 11.00000 0.05 0.76 Q17 1 0.4456 0.5395 0.7144 11.00000 0.05 0.75 Q18 1 0.6171 0.8453 0.8073 11.00000 0.05 0.74 Q19 1 0.1219 0.3990 0.6048 11.00000 0.05 0.74 Q20 1 0.3044 0.6899 0.6634 11.00000 0.05 0.73 Q21 1 0.5965 0.8804 0.8864 11.00000 0.05 0.72 Q22 1 0.6689 0.8844 0.6895 11.00000 0.05 0.71 Q23 1 0.2776 0.6799 0.7003 11.00000 0.05 0.70 Q24 1 0.8453 1.0614 0.7109 11.00000 0.05 0.70 Q25 1 0.5300 0.8325 0.8200 11.00000 0.05 0.69 Q26 1 0.3011 0.6931 0.7366 11.00000 0.05 0.69 Q27 1 0.5818 0.8170 0.8389 11.00000 0.05 0.69 Q28 1 0.4221 0.5815 0.7929 11.00000 0.05 0.64 Q29 1 1.1981 1.2084 0.6726 11.00000 0.05 0.64 Q30 1 0.4165 0.5072 0.7397 11.00000 0.05 0.64 Q31 1 -0.1605 0.4272 0.7490 11.00000 0.05 0.61 Q32 1 0.4818 0.6192 0.7674 11.00000 0.05 0.61 Q33 1 0.2767 0.7364 0.7504 11.00000 0.05 0.60 Q34 1 0.5765 0.8743 0.7008 11.00000 0.05 0.59 Q35 1 0.5228 0.5520 0.7614 11.00000 0.05 0.59 Q36 1 0.6788 0.8611 0.7715 11.00000 0.05 0.59 Q37 1 0.9635 1.4728 1.0604 11.00000 0.05 0.59 Q38 1 0.5016 0.5382 0.6612 11.00000 0.05 0.58 Q39 1 0.5776 0.9269 0.7263 11.00000 0.05 0.58 Q40 1 0.3839 0.5157 0.7299 11.00000 0.05 0.58 ; _shelx_res_checksum 55306 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Gd1 Gd 0.29256(2) 0.71245(2) 0.70465(2) 0.02703(6) Uani 1 1 d . U Gd2 Gd 0.43489(2) 0.56222(2) 0.74746(2) 0.02679(6) Uani 1 1 d . U Gd3 Gd 0.60422(2) 0.86669(2) 0.84796(2) 0.02526(6) Uani 1 1 d . U Gd4 Gd 0.65885(2) 0.90106(2) 0.72809(2) 0.02725(6) Uani 1 1 d . U Co1 Co 0.06935(5) 0.35727(5) 0.59441(2) 0.04098(17) Uani 1 1 d . U Co2 Co 0.98063(5) 1.12511(4) 0.89598(2) 0.02927(14) Uani 1 1 d . U Na1 Na 0.3535(2) 0.36816(17) 0.64045(9) 0.0556(6) Uani 1 1 d . U Na2 Na 0.9819(2) 1.10062(19) 0.78165(9) 0.0631(7) Uani 1 1 d . U N1 N 0.1196(4) 0.3382(4) 0.53695(16) 0.0562(13) Uani 1 1 d . U N2 N 0.0702(4) 0.4714(4) 0.57760(15) 0.0462(11) Uani 1 1 d . U N3 N 1.0731(3) 1.0586(3) 0.89178(15) 0.0365(9) Uani 1 1 d . U N4 N 0.9284(3) 1.0403(3) 0.93317(13) 0.0284(8) Uani 1 1 d . U O21 O 0.0796(3) 0.2461(3) 0.60394(17) 0.0581(11) Uani 1 1 d . U O22 O 1.0347(3) 1.1935(3) 0.85513(13) 0.0426(9) Uani 1 1 d . U O23 O 0.1959(3) 0.7467(4) 0.76058(13) 0.0545(12) Uani 1 1 d . U O24 O 0.5005(3) 0.4979(2) 0.68209(13) 0.0424(9) Uani 1 1 d . U O25 O 0.7718(3) 0.8207(3) 0.70283(13) 0.0418(9) Uani 1 1 d . U O26 O 0.5144(3) 0.9692(2) 0.87332(11) 0.0344(8) Uani 1 1 d . U O41 O 0.4226(6) 0.3731(4) 0.5753(2) 0.096(2) Uani 1 1 d . U O42 O 0.2488(4) 0.2299(3) 0.6160(2) 0.0813(17) Uani 1 1 d . U O43 O 0.4188(4) 0.3042(3) 0.69629(17) 0.0630(12) Uani 1 1 d . U O51 O 1.1240(5) 1.1171(5) 0.75456(19) 0.106(2) Uani 1 1 d . U O52 O 0.9394(4) 0.9564(4) 0.7329(2) 0.0822(16) Uani 1 1 d . U O53 O 0.8862(4) 1.1257(3) 0.72178(16) 0.0646(12) Uani 1 1 d . U C1 C 0.1377(5) 0.2620(6) 0.5169(3) 0.077(2) Uani 1 1 d . U H1 H 0.1213 0.2111 0.5298 0.092 Uiso 1 1 calc R U C2 C 0.1806(7) 0.2580(8) 0.4773(3) 0.093(3) Uani 1 1 d . U H2 H 0.1920 0.2044 0.4628 0.111 Uiso 1 1 calc R U C3 C 0.2064(9) 0.3359(9) 0.4594(3) 0.109(3) Uani 1 1 d . U H3 H 0.2379 0.3352 0.4336 0.131 Uiso 1 1 calc R U C4 C 0.1866(7) 0.4104(8) 0.4788(2) 0.088(3) Uani 1 1 d . U H4 H 0.2024 0.4617 0.4662 0.106 Uiso 1 1 calc R U C5 C 0.1426(5) 0.4122(6) 0.5176(2) 0.0673(17) Uani 1 1 d . U C6 C 0.1095(5) 0.4862(5) 0.54022(19) 0.0549(14) Uani 1 1 d . U C7 C 0.1109(5) 0.5643(6) 0.5236(2) 0.0664(17) Uani 1 1 d . U H7 H 0.1392 0.5747 0.4975 0.080 Uiso 1 1 calc R U C8 C 0.0707(6) 0.6238(6) 0.5461(2) 0.0706(19) Uani 1 1 d . U H8 H 0.0703 0.6761 0.5354 0.085 Uiso 1 1 calc R U C9 C 0.0316(6) 0.6091(5) 0.5832(2) 0.0656(18) Uani 1 1 d . U H9 H 0.0038 0.6510 0.5987 0.079 Uiso 1 1 calc R U C10 C 0.0319(5) 0.5324(4) 0.5992(2) 0.0531(14) Uani 1 1 d . U H10 H 0.0047 0.5229 0.6256 0.064 Uiso 1 1 calc R U C11 C 1.1494(4) 1.0776(4) 0.8723(2) 0.0464(13) Uani 1 1 d . U H11 H 1.1643 1.1305 0.8610 0.056 Uiso 1 1 calc R U C12 C 1.2094(5) 1.0226(5) 0.8678(2) 0.0589(16) Uani 1 1 d . U H12 H 1.2624 1.0360 0.8526 0.071 Uiso 1 1 calc R U C13 C 1.1881(5) 0.9487(5) 0.8862(2) 0.0569(15) Uani 1 1 d . U H13 H 1.2281 0.9108 0.8842 0.068 Uiso 1 1 calc R U C14 C 1.1113(4) 0.9285(4) 0.90722(18) 0.0431(12) Uani 1 1 d . U H14 H 1.0973 0.8768 0.9196 0.052 Uiso 1 1 calc R U C15 C 1.0524(4) 0.9850(3) 0.91051(16) 0.0325(10) Uani 1 1 d . U C16 C 0.9718(4) 0.9746(3) 0.93318(16) 0.0300(9) Uani 1 1 d . U C17 C 0.9389(4) 0.9074(3) 0.95659(16) 0.0322(10) Uani 1 1 d . U H17 H 0.9689 0.8616 0.9566 0.039 Uiso 1 1 calc R U C18 C 0.8637(4) 0.9070(3) 0.97951(16) 0.0358(11) Uani 1 1 d . U H18 H 0.8413 0.8612 0.9952 0.043 Uiso 1 1 calc R U C19 C 0.8209(4) 0.9746(3) 0.97940(17) 0.0350(11) Uani 1 1 d . U H19 H 0.7688 0.9760 0.9950 0.042 Uiso 1 1 calc R U C20 C 0.8558(3) 1.0401(3) 0.95599(15) 0.0298(10) Uani 1 1 d . U H20 H 0.8270 1.0867 0.9562 0.036 Uiso 1 1 calc R U C21 C -0.0010(5) 0.1771(4) 0.6072(2) 0.0587(17) Uani 1 1 d . U H21A H -0.0247 0.1948 0.6356 0.088 Uiso 1 1 calc R U H21B H 0.0166 0.1221 0.6073 0.088 Uiso 1 1 calc R U H21C H -0.0504 0.1670 0.5809 0.088 Uiso 1 1 calc R U C22 C 1.0795(6) 1.2849(4) 0.8706(2) 0.0629(19) Uani 1 1 d . U H22A H 1.0375 1.3135 0.8866 0.094 Uiso 1 1 calc R U H22B H 1.0945 1.3111 0.8443 0.094 Uiso 1 1 calc R U H22C H 1.1380 1.2941 0.8916 0.094 Uiso 1 1 calc R U C23 C 0.1740(9) 0.8366(8) 0.7670(3) 0.102(3) Uani 1 1 d . U H23A H 0.2315 0.8846 0.7815 0.153 Uiso 1 1 calc R U H23B H 0.1254 0.8368 0.7866 0.153 Uiso 1 1 calc R U H23C H 0.1512 0.8459 0.7371 0.153 Uiso 1 1 calc R U C24 C 0.5894(6) 0.4763(5) 0.6901(4) 0.082(2) Uani 1 1 d . U H24A H 0.6158 0.4960 0.7228 0.123 Uiso 1 1 calc R U H24B H 0.6341 0.5066 0.6724 0.123 Uiso 1 1 calc R U H24C H 0.5781 0.4117 0.6804 0.123 Uiso 1 1 calc R U C25 C 0.7726(6) 0.7869(5) 0.6547(2) 0.0569(17) Uani 1 1 d . U H25A H 0.7157 0.7370 0.6420 0.085 Uiso 1 1 calc R U H25B H 0.8287 0.7665 0.6515 0.085 Uiso 1 1 calc R U H25C H 0.7737 0.8344 0.6381 0.085 Uiso 1 1 calc R U C26 C 0.4553(4) 0.9599(4) 0.90751(18) 0.0426(13) Uani 1 1 d . U H26A H 0.4026 0.9053 0.8967 0.064 Uiso 1 1 calc R U H26B H 0.4306 1.0115 0.9135 0.064 Uiso 1 1 calc R U H26C H 0.4920 0.9566 0.9358 0.064 Uiso 1 1 calc R U C41 C 0.4166(8) 0.2978(7) 0.5387(3) 0.092(3) Uani 1 1 d . U H41A H 0.4737 0.2785 0.5432 0.138 Uiso 1 1 calc R U H41B H 0.4111 0.3151 0.5092 0.138 Uiso 1 1 calc R U H41C H 0.3611 0.2487 0.5390 0.138 Uiso 1 1 calc R U C42 C 0.2565(7) 0.1435(5) 0.6006(4) 0.095(3) Uani 1 1 d . U H42A H 0.2203 0.1179 0.5697 0.142 Uiso 1 1 calc R U H42B H 0.2315 0.1060 0.6214 0.142 Uiso 1 1 calc R U H42C H 0.3230 0.1465 0.6001 0.142 Uiso 1 1 calc R U C43 C 0.3590(7) 0.2448(6) 0.7163(3) 0.086(3) Uani 1 1 d . U H43A H 0.3133 0.2726 0.7293 0.129 Uiso 1 1 calc R U H43B H 0.3962 0.2293 0.7406 0.129 Uiso 1 1 calc R U H43C H 0.3253 0.1907 0.6930 0.129 Uiso 1 1 calc R U C51 C 1.1250(7) 1.0839(8) 0.7086(3) 0.099(4) Uani 1 1 d . U H51A H 1.1583 1.0381 0.7059 0.149 Uiso 1 1 calc R U H51B H 1.1575 1.1324 0.6951 0.149 Uiso 1 1 calc R U H51C H 1.0600 1.0577 0.6924 0.149 Uiso 1 1 calc R U C52 C 0.9849(7) 0.9138(6) 0.7596(4) 0.093(3) Uani 1 1 d . U H52A H 1.0529 0.9443 0.7659 0.139 Uiso 1 1 calc R U H52B H 0.9741 0.8518 0.7433 0.139 Uiso 1 1 calc R U H52C H 0.9602 0.9148 0.7886 0.139 Uiso 1 1 calc R U C53 C 0.8373(6) 1.1871(5) 0.7088(3) 0.071(2) Uani 1 1 d . U H53A H 0.7732 1.1713 0.7162 0.107 Uiso 1 1 calc R U H53B H 0.8339 1.1837 0.6758 0.107 Uiso 1 1 calc R U H53C H 0.8716 1.2480 0.7257 0.107 Uiso 1 1 calc R U P1_1 P 0.49003(9) 0.69234(9) 0.65812(4) 0.0303(3) Uani 1 1 d . U Br1_1 Br 0.07545(6) 0.94685(5) 0.52724(2) 0.06166(18) Uani 1 1 d . U O1_1 O 0.4265(2) 0.6586(2) 0.69309(10) 0.0278(7) Uani 1 1 d . U O2_1 O 0.5413(3) 0.6252(2) 0.64063(12) 0.0388(8) Uani 1 1 d . U O3_1 O 0.5545(3) 0.7862(2) 0.67745(11) 0.0329(7) Uani 1 1 d . U O4_1 O 0.1769(3) 0.7552(3) 0.67003(12) 0.0410(9) Uani 1 1 d . U N1_1 N 0.3353(3) 0.7395(3) 0.62682(13) 0.0344(9) Uani 1 1 d . U C1_1 C 0.4070(4) 0.6968(4) 0.60870(15) 0.0344(11) Uani 1 1 d . U C2_1 C 0.3514(4) 0.6006(4) 0.58348(17) 0.0400(12) Uani 1 1 d . U H2A_1 H 0.3157 0.5705 0.6045 0.060 Uiso 1 1 calc R U H2B_1 H 0.3956 0.5681 0.5729 0.060 Uiso 1 1 calc R U H2C_1 H 0.3077 0.6019 0.5571 0.060 Uiso 1 1 calc R U C3_1 C 0.4659(4) 0.7441(4) 0.57656(17) 0.0456(14) Uani 1 1 d . U H3A_1 H 0.4250 0.7384 0.5477 0.068 Uiso 1 1 calc R U H3B_1 H 0.5163 0.7167 0.5702 0.068 Uiso 1 1 calc R U H3C_1 H 0.4938 0.8073 0.5913 0.068 Uiso 1 1 calc R U C4_1 C 0.3011(4) 0.7860(3) 0.60183(16) 0.0369(11) Uani 1 1 d . U H4_1 H 0.3324 0.7992 0.5770 0.044 Uiso 1 1 calc R U C5_1 C 0.2205(4) 0.8199(4) 0.60772(16) 0.0378(11) Uani 1 1 d . U C6_1 C 0.1962(5) 0.8674(4) 0.57464(17) 0.0434(12) Uani 1 1 d . U H6_1 H 0.2359 0.8815 0.5527 0.052 Uiso 1 1 calc R U C7_1 C 0.1137(5) 0.8926(4) 0.57510(18) 0.0453(13) Uani 1 1 d . U C8_1 C 0.0572(5) 0.8774(4) 0.60720(19) 0.0472(13) Uani 1 1 d . U H8_1 H 0.0027 0.8980 0.6072 0.057 Uiso 1 1 calc R U C9_1 C 0.0786(5) 0.8323(4) 0.6397(2) 0.0474(13) Uani 1 1 d . U H9_1 H 0.0384 0.8212 0.6618 0.057 Uiso 1 1 calc R U C10_1 C 0.1617(4) 0.8016(4) 0.64050(17) 0.0382(11) Uani 1 1 d . U P1_2 P 0.36323(9) 0.70373(8) 0.82402(4) 0.0251(2) Uani 1 1 d . U Br1_2 Br 0.71465(7) 0.39334(5) 0.92895(3) 0.0888(3) Uani 1 1 d . U O1_2 O 0.3424(2) 0.6590(2) 0.77205(10) 0.0263(7) Uani 1 1 d . U O2_2 O 0.2906(3) 0.7508(2) 0.83793(10) 0.0325(7) Uani 1 1 d . U O3_2 O 0.4642(3) 0.7606(2) 0.83741(12) 0.0351(8) Uani 1 1 d . U O4_2 O 0.4772(3) 0.4450(3) 0.76697(13) 0.0416(8) Uani 1 1 d . U N1_2 N 0.4160(3) 0.5621(3) 0.83277(14) 0.0296(8) Uani 1 1 d . U C1_2 C 0.3516(3) 0.6100(3) 0.85281(15) 0.0266(9) Uani 1 1 d . U C2_2 C 0.2529(4) 0.5447(3) 0.83874(18) 0.0347(11) Uani 1 1 d . U H2A_2 H 0.2407 0.5216 0.8055 0.052 Uiso 1 1 calc R U H2B_2 H 0.2062 0.5753 0.8475 0.052 Uiso 1 1 calc R U H2C_2 H 0.2485 0.4952 0.8542 0.052 Uiso 1 1 calc R U C3_2 C 0.3719(4) 0.6456(4) 0.90475(16) 0.0354(11) Uani 1 1 d . U H3A_2 H 0.3636 0.5956 0.9200 0.053 Uiso 1 1 calc R U H3B_2 H 0.3282 0.6798 0.9138 0.053 Uiso 1 1 calc R U H3C_2 H 0.4370 0.6843 0.9138 0.053 Uiso 1 1 calc R U C4_2 C 0.4669(4) 0.5334(3) 0.86006(18) 0.0350(11) Uani 1 1 d . U H4_2 H 0.4641 0.5503 0.8918 0.042 Uiso 1 1 calc R U C5_2 C 0.5284(4) 0.4779(3) 0.84809(18) 0.0352(10) Uani 1 1 d . U C6_2 C 0.5839(4) 0.4638(4) 0.8849(2) 0.0448(13) Uani 1 1 d . U H6_2 H 0.5815 0.4916 0.9154 0.054 Uiso 1 1 calc R U C7_2 C 0.6421(5) 0.4097(4) 0.8772(3) 0.0559(15) Uani 1 1 d . U C8_2 C 0.6439(5) 0.3671(4) 0.8336(3) 0.0648(18) Uani 1 1 d . U H8_2 H 0.6826 0.3284 0.8289 0.078 Uiso 1 1 calc R U C9_2 C 0.5903(5) 0.3794(4) 0.7961(3) 0.0555(15) Uani 1 1 d . U H9_2 H 0.5938 0.3506 0.7659 0.067 Uiso 1 1 calc R U C10_2 C 0.5298(4) 0.4357(4) 0.8028(2) 0.0440(12) Uani 1 1 d . U P1_3 P 0.67763(9) 0.71191(8) 0.77745(4) 0.0259(2) Uani 1 1 d . U Br1_3 Br 0.59636(9) 0.63122(7) 1.05525(3) 0.0959(3) Uani 1 1 d . U O1_3 O 0.6627(2) 0.8057(2) 0.78074(10) 0.0271(7) Uani 1 1 d . U O2_3 O 0.7344(3) 0.6905(2) 0.74023(11) 0.0333(7) Uani 1 1 d . U O3_3 O 0.5843(2) 0.6420(2) 0.77388(11) 0.0318(7) Uani 1 1 d . U O4_3 O 0.6162(3) 0.8746(2) 0.92328(10) 0.0324(7) Uani 1 1 d . U N1_3 N 0.6924(3) 0.7531(3) 0.86740(12) 0.0258(8) Uani 1 1 d . U C1_3 C 0.7480(4) 0.7207(3) 0.83304(16) 0.0302(10) Uani 1 1 d . U C2_3 C 0.8432(4) 0.7911(3) 0.83871(18) 0.0344(11) Uani 1 1 d . U H2A_3 H 0.8328 0.8489 0.8375 0.052 Uiso 1 1 calc R U H2B_3 H 0.8772 0.7739 0.8140 0.052 Uiso 1 1 calc R U H2C_3 H 0.8807 0.7958 0.8683 0.052 Uiso 1 1 calc R U C3_3 C 0.7657(4) 0.6291(4) 0.83333(18) 0.0379(12) Uani 1 1 d . U H3A_3 H 0.8122 0.6351 0.8602 0.057 Uiso 1 1 calc R U H3B_3 H 0.7898 0.6091 0.8054 0.057 Uiso 1 1 calc R U H3C_3 H 0.7064 0.5854 0.8346 0.057 Uiso 1 1 calc R U C4_3 C 0.6836(3) 0.7167(3) 0.90239(15) 0.0293(10) Uani 1 1 d . U H4_3 H 0.7075 0.6669 0.9018 0.035 Uiso 1 1 calc R U C5_3 C 0.6428(3) 0.7418(3) 0.94155(15) 0.0306(10) Uani 1 1 d . U C6_3 C 0.6361(4) 0.6872(4) 0.97324(16) 0.0375(11) Uani 1 1 d . U H6_3 H 0.6546 0.6341 0.9667 0.045 Uiso 1 1 calc R U C7_3 C 0.6037(5) 0.7090(5) 1.0134(2) 0.0558(16) Uani 1 1 d . U C8_3 C 0.5747(6) 0.7862(5) 1.0250(2) 0.0629(18) Uani 1 1 d . U H8_3 H 0.5508 0.7997 1.0527 0.075 Uiso 1 1 calc R U C9_3 C 0.5825(5) 0.8421(4) 0.99449(18) 0.0473(14) Uani 1 1 d . U H9_3 H 0.5667 0.8963 1.0025 0.057 Uiso 1 1 calc R U C10_3 C 0.6131(3) 0.8213(3) 0.95168(15) 0.0312(10) Uani 1 1 d . U P1_4 P 0.45789(9) 0.93760(8) 0.76111(4) 0.0284(3) Uani 1 1 d . U Br1_4 Br 0.62751(6) 0.98286(6) 0.48390(2) 0.0672(2) Uani 1 1 d . U O1_4 O 0.5514(2) 0.9216(2) 0.77975(10) 0.0274(7) Uani 1 1 d . U O2_4 O 0.4191(3) 0.9853(2) 0.79998(10) 0.0327(7) Uani 1 1 d . U O3_4 O 0.3883(2) 0.8517(2) 0.73302(11) 0.0325(7) Uani 1 1 d . U O4_4 O 0.7404(3) 0.9765(3) 0.68093(11) 0.0379(8) Uani 1 1 d . U N1_4 N 0.5551(3) 0.9825(3) 0.69365(13) 0.0309(8) Uani 1 1 d . U C1_4 C 0.4888(4) 1.0138(3) 0.72142(16) 0.0302(10) Uani 1 1 d . U C2_4 C 0.5452(4) 1.1074(3) 0.74952(18) 0.0384(11) Uani 1 1 d . U H2A_4 H 0.6015 1.1037 0.7682 0.058 Uiso 1 1 calc R U H2B_4 H 0.5057 1.1313 0.7696 0.058 Uiso 1 1 calc R U H2C_4 H 0.5642 1.1468 0.7287 0.058 Uiso 1 1 calc R U C3_4 C 0.3957(4) 1.0166(4) 0.69491(17) 0.0386(12) Uani 1 1 d . U H3A_4 H 0.4096 1.0575 0.6743 0.058 Uiso 1 1 calc R U H3B_4 H 0.3573 1.0374 0.7166 0.058 Uiso 1 1 calc R U H3C_4 H 0.3610 0.9568 0.6769 0.058 Uiso 1 1 calc R U C4_4 C 0.5532(4) 0.9941(3) 0.65234(17) 0.0364(11) Uani 1 1 d . U H4_4 H 0.5004 1.0103 0.6400 0.044 Uiso 1 1 calc R U C5_4 C 0.6228(4) 0.9852(4) 0.62225(17) 0.0388(11) Uani 1 1 d . U C6_4 C 0.5998(5) 0.9870(4) 0.57565(18) 0.0439(13) Uani 1 1 d . U H6_4 H 0.5387 0.9899 0.5645 0.053 Uiso 1 1 calc R U C7_4 C 0.6628(5) 0.9849(4) 0.54707(18) 0.0451(13) Uani 1 1 d . U C8_4 C 0.7564(5) 0.9878(5) 0.5625(2) 0.0511(14) Uani 1 1 d . U H8_4 H 0.8017 0.9904 0.5423 0.061 Uiso 1 1 calc R U C9_4 C 0.7802(4) 0.9867(4) 0.60781(18) 0.0450(13) Uani 1 1 d . U H9_4 H 0.8435 0.9899 0.6188 0.054 Uiso 1 1 calc R U C10_4 C 0.7148(4) 0.9812(4) 0.63851(17) 0.0374(11) Uani 1 1 d . U P1_5 P 0.21032(9) 0.47121(9) 0.67332(4) 0.0329(3) Uani 1 1 d . U Br1_5 Br -0.42788(4) 0.23111(5) 0.62670(3) 0.05811(17) Uani 1 1 d . U O1_5 O 0.2120(3) 0.5663(2) 0.67221(11) 0.0364(8) Uani 1 1 d . U O2_5 O 0.2969(3) 0.4668(2) 0.70349(12) 0.0377(8) Uani 1 1 d . U O3_5 O 0.1997(3) 0.4104(3) 0.62557(12) 0.0427(9) Uani 1 1 d . U O4_5 O -0.0527(3) 0.3076(3) 0.55938(13) 0.0510(10) Uani 1 1 d . U N1_5 N 0.0277(3) 0.3837(3) 0.65215(14) 0.0360(9) Uani 1 1 d . U C1_5 C 0.1022(4) 0.4206(3) 0.69518(15) 0.0337(10) Uani 1 1 d . U C2_5 C 0.0780(4) 0.4907(4) 0.72920(17) 0.0420(13) Uani 1 1 d . U H2A_5 H 0.0550 0.5307 0.7129 0.063 Uiso 1 1 calc R U H2B_5 H 0.1345 0.5251 0.7515 0.063 Uiso 1 1 calc R U H2C_5 H 0.0288 0.4617 0.7452 0.063 Uiso 1 1 calc R U C3_5 C 0.1154(5) 0.3412(4) 0.7147(2) 0.0495(14) Uani 1 1 d . U H3A_5 H 0.1662 0.3628 0.7412 0.074 Uiso 1 1 calc R U H3B_5 H 0.1320 0.2991 0.6911 0.074 Uiso 1 1 calc R U H3C_5 H 0.0566 0.3112 0.7241 0.074 Uiso 1 1 calc R U C4_5 C -0.0594(4) 0.3674(4) 0.65817(17) 0.0381(11) Uani 1 1 d . U H4_5 H -0.0716 0.3847 0.6884 0.046 Uiso 1 1 calc R U C5_5 C -0.1403(4) 0.3246(4) 0.62184(17) 0.0390(12) Uani 1 1 d . U C6_5 C -0.2303(4) 0.3067(4) 0.6369(2) 0.0440(12) Uani 1 1 d . U H6_5 H -0.2348 0.3269 0.6681 0.053 Uiso 1 1 calc R U C7_5 C -0.3097(4) 0.2601(4) 0.6057(2) 0.0476(13) Uani 1 1 d . U C8_5 C -0.3040(5) 0.2319(5) 0.5595(2) 0.0561(16) Uani 1 1 d . U H8_5 H -0.3599 0.1998 0.5383 0.067 Uiso 1 1 calc R U C9_5 C -0.2189(5) 0.2501(5) 0.5446(2) 0.0608(18) Uani 1 1 d . U H9_5 H -0.2167 0.2318 0.5129 0.073 Uiso 1 1 calc R U C10_5 C -0.1328(4) 0.2962(4) 0.57556(19) 0.0436(13) Uani 1 1 d . U P1_6 P 0.80180(9) 1.03664(8) 0.83345(4) 0.0288(3) Uani 1 1 d . U Br1_6 Br 0.99454(6) 1.50412(4) 1.08183(2) 0.0628(2) Uani 1 1 d . U O1_6 O 0.7428(2) 0.9752(2) 0.85931(10) 0.0292(7) Uani 1 1 d . U O2_6 O 0.7634(3) 1.0148(2) 0.78274(11) 0.0333(7) Uani 1 1 d . U O3_6 O 0.9071(2) 1.0411(2) 0.84115(11) 0.0310(7) Uani 1 1 d . U O4_6 O 1.0612(3) 1.2027(2) 0.94827(12) 0.0359(8) Uani 1 1 d . U N1_6 N 0.8817(3) 1.1820(3) 0.89960(13) 0.0296(8) Uani 1 1 d . U C1_6 C 0.8013(4) 1.1506(3) 0.85973(15) 0.0311(10) Uani 1 1 d . U C2_6 C 0.7057(4) 1.1483(4) 0.87516(18) 0.0378(11) Uani 1 1 d . U H2A_6 H 0.6984 1.1170 0.9002 0.057 Uiso 1 1 calc R U H2B_6 H 0.6547 1.1171 0.8493 0.057 Uiso 1 1 calc R U H2C_6 H 0.7029 1.2094 0.8858 0.057 Uiso 1 1 calc R U C3_6 C 0.8228(4) 1.2142(4) 0.82752(17) 0.0370(11) Uani 1 1 d . U H3A_6 H 0.8267 1.2747 0.8438 0.056 Uiso 1 1 calc R U H3B_6 H 0.7723 1.1950 0.8009 0.056 Uiso 1 1 calc R U H3C_6 H 0.8830 1.2136 0.8172 0.056 Uiso 1 1 calc R U C4_6 C 0.8828(4) 1.2472(3) 0.93243(17) 0.0353(11) Uani 1 1 d . U H4_6 H 0.8294 1.2692 0.9311 0.042 Uiso 1 1 calc R U C5_6 C 0.9567(4) 1.2895(3) 0.97063(17) 0.0359(11) Uani 1 1 d . U C6_6 C 0.9427(5) 1.3601(4) 1.00283(19) 0.0448(13) Uani 1 1 d . U H6_6 H 0.8846 1.3744 0.9994 0.054 Uiso 1 1 calc R U C7_6 C 1.0126(5) 1.4076(4) 1.03894(18) 0.0469(13) Uani 1 1 d . U C8_6 C 1.0986(5) 1.3865(4) 1.0444(2) 0.0505(14) Uani 1 1 d . U H8_6 H 1.1474 1.4203 1.0691 0.061 Uiso 1 1 calc R U C9_6 C 1.1114(5) 1.3177(4) 1.01411(19) 0.0452(13) Uani 1 1 d . U H9_6 H 1.1693 1.3033 1.0187 0.054 Uiso 1 1 calc R U C10_6 C 1.0418(4) 1.2665(3) 0.97600(18) 0.0359(11) Uani 1 1 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 0.03506(13) 0.02521(12) 0.01719(11) 0.00382(8) -0.00061(8) 0.00503(9) Gd2 0.03210(13) 0.02169(11) 0.02378(12) 0.00214(9) 0.00272(9) 0.00577(9) Gd3 0.03239(12) 0.02315(12) 0.01771(11) 0.00376(8) -0.00057(8) 0.00605(9) Gd4 0.03597(13) 0.02391(12) 0.01831(11) 0.00490(8) -0.00080(9) 0.00444(9) Co1 0.0425(4) 0.0378(4) 0.0283(3) -0.0071(3) 0.0005(3) -0.0006(3) Co2 0.0334(3) 0.0207(3) 0.0283(3) 0.0030(2) -0.0026(3) 0.0033(3) Na1 0.0656(16) 0.0427(13) 0.0505(13) -0.0033(10) 0.0131(11) 0.0105(11) Na2 0.0843(19) 0.0532(15) 0.0422(13) 0.0078(11) 0.0118(12) 0.0046(13) N1 0.046(3) 0.070(3) 0.030(2) -0.017(2) -0.0005(19) 0.001(2) N2 0.047(3) 0.053(3) 0.025(2) 0.0015(18) -0.0026(18) 0.001(2) N3 0.034(2) 0.031(2) 0.035(2) -0.0021(16) -0.0011(16) 0.0019(16) N4 0.033(2) 0.0200(18) 0.0255(18) 0.0018(14) -0.0067(15) 0.0023(15) O21 0.056(3) 0.034(2) 0.069(3) -0.0049(19) 0.002(2) 0.0014(18) O22 0.054(2) 0.0314(18) 0.0387(19) 0.0120(15) 0.0084(16) 0.0034(16) O23 0.054(2) 0.098(3) 0.0261(18) 0.013(2) 0.0112(17) 0.045(2) O24 0.051(2) 0.0333(19) 0.044(2) 0.0016(16) 0.0232(17) 0.0115(16) O25 0.050(2) 0.041(2) 0.040(2) 0.0134(16) 0.0187(17) 0.0147(17) O26 0.0417(19) 0.0397(19) 0.0223(16) 0.0042(14) 0.0034(14) 0.0152(16) O41 0.138(6) 0.075(4) 0.084(4) 0.010(3) 0.052(4) 0.039(4) O42 0.077(4) 0.043(3) 0.106(4) -0.012(3) -0.006(3) 0.014(2) O43 0.065(3) 0.047(2) 0.071(3) 0.005(2) 0.012(2) 0.012(2) O51 0.108(4) 0.110(5) 0.057(3) -0.019(3) 0.041(3) -0.028(4) O52 0.068(3) 0.073(3) 0.103(4) 0.013(3) 0.007(3) 0.023(3) O53 0.070(3) 0.054(3) 0.055(3) 0.019(2) 0.000(2) -0.008(2) C1 0.059(4) 0.085(5) 0.057(4) -0.029(3) 0.000(3) 0.008(3) C2 0.086(6) 0.120(6) 0.050(4) -0.031(4) 0.012(4) 0.026(5) C3 0.108(8) 0.137(7) 0.061(5) -0.009(4) 0.007(5) 0.024(6) C4 0.094(6) 0.128(6) 0.035(3) 0.007(4) 0.024(4) 0.022(5) C5 0.057(4) 0.084(4) 0.039(3) 0.001(3) -0.008(3) -0.001(3) C6 0.050(3) 0.071(4) 0.024(2) 0.004(2) -0.009(2) -0.005(3) C7 0.059(4) 0.079(4) 0.041(3) 0.020(3) -0.017(3) -0.010(3) C8 0.075(5) 0.064(4) 0.050(3) 0.015(3) -0.029(3) -0.004(3) C9 0.079(5) 0.051(4) 0.048(3) 0.012(3) -0.026(3) 0.001(3) C10 0.058(4) 0.044(3) 0.043(3) 0.003(2) -0.009(3) 0.002(3) C11 0.035(3) 0.055(3) 0.043(3) 0.003(2) 0.005(2) 0.008(2) C12 0.041(3) 0.080(4) 0.056(4) 0.011(3) 0.008(3) 0.021(3) C13 0.044(3) 0.072(4) 0.055(4) 0.004(3) 0.000(3) 0.026(3) C14 0.045(3) 0.045(3) 0.035(3) -0.001(2) -0.005(2) 0.017(2) C15 0.034(2) 0.031(2) 0.026(2) -0.0027(18) -0.0059(17) 0.0079(18) C16 0.036(2) 0.022(2) 0.025(2) 0.0002(17) -0.0092(17) 0.0055(17) C17 0.039(3) 0.025(2) 0.026(2) 0.0018(18) -0.0082(18) 0.0055(19) C18 0.041(3) 0.031(2) 0.025(2) 0.0055(19) -0.0114(19) 0.001(2) C19 0.034(3) 0.036(3) 0.027(2) 0.0068(19) -0.0089(19) 0.003(2) C20 0.031(2) 0.030(2) 0.025(2) 0.0034(18) -0.0024(17) 0.0084(18) C21 0.061(4) 0.039(3) 0.059(4) 0.001(3) -0.003(3) -0.001(3) C22 0.080(5) 0.037(3) 0.060(4) 0.012(3) 0.010(3) -0.005(3) C23 0.137(9) 0.127(7) 0.076(6) 0.024(5) 0.018(6) 0.094(7) C24 0.067(4) 0.051(4) 0.131(7) 0.013(5) 0.030(4) 0.022(4) C25 0.088(5) 0.055(4) 0.041(3) 0.015(3) 0.035(3) 0.030(4) C26 0.049(3) 0.054(3) 0.028(2) 0.005(2) 0.010(2) 0.022(3) C41 0.120(8) 0.095(6) 0.061(5) -0.003(4) 0.023(5) 0.043(6) C42 0.096(7) 0.047(4) 0.129(8) -0.010(4) 0.033(6) 0.012(4) C43 0.086(6) 0.066(5) 0.099(6) 0.035(5) 0.001(5) 0.005(4) C51 0.079(6) 0.114(8) 0.068(5) -0.015(5) 0.024(4) -0.016(5) C52 0.085(6) 0.064(5) 0.116(7) 0.026(5) -0.014(5) 0.007(4) C53 0.098(6) 0.052(4) 0.063(4) 0.024(3) 0.021(4) 0.011(4) P1_1 0.0359(7) 0.0290(6) 0.0190(5) 0.0001(5) 0.0027(5) 0.0015(5) Br1_1 0.0819(5) 0.0581(4) 0.0436(3) 0.0249(3) -0.0115(3) 0.0168(3) O1_1 0.0341(17) 0.0273(16) 0.0201(14) 0.0031(12) 0.0051(12) 0.0067(13) O2_1 0.049(2) 0.0361(19) 0.0281(17) 0.0000(14) 0.0123(15) 0.0087(16) O3_1 0.0412(19) 0.0315(17) 0.0196(15) 0.0029(13) 0.0024(13) 0.0023(14) O4_1 0.051(2) 0.053(2) 0.0250(17) 0.0179(16) 0.0045(15) 0.0189(18) N1_1 0.042(2) 0.033(2) 0.0197(18) 0.0012(15) 0.0005(15) 0.0014(17) C1_1 0.041(3) 0.038(3) 0.016(2) 0.0016(18) 0.0020(17) 0.001(2) C2_1 0.043(3) 0.040(3) 0.024(2) -0.008(2) 0.004(2) 0.000(2) C3_1 0.051(3) 0.057(3) 0.022(2) 0.008(2) 0.004(2) 0.004(3) C4_1 0.048(3) 0.034(3) 0.020(2) 0.0024(19) -0.0007(19) 0.001(2) C5_1 0.050(3) 0.035(3) 0.019(2) 0.0020(19) -0.0059(19) 0.004(2) C6_1 0.063(3) 0.035(3) 0.024(2) 0.006(2) -0.007(2) 0.007(2) C7_1 0.065(3) 0.035(3) 0.030(2) 0.007(2) -0.008(2) 0.011(2) C8_1 0.060(3) 0.047(3) 0.034(3) 0.011(2) -0.009(2) 0.018(3) C9_1 0.055(3) 0.052(3) 0.037(3) 0.013(2) 0.002(2) 0.019(3) C10_1 0.047(3) 0.039(3) 0.025(2) 0.008(2) -0.0046(19) 0.010(2) P1_2 0.0326(6) 0.0240(6) 0.0181(5) 0.0050(4) 0.0037(4) 0.0069(5) Br1_2 0.0906(6) 0.0418(4) 0.1143(7) -0.0113(4) -0.0579(5) 0.0349(4) O1_2 0.0390(18) 0.0296(16) 0.0142(14) 0.0065(12) 0.0085(12) 0.0136(14) O2_2 0.044(2) 0.0363(19) 0.0202(15) 0.0061(13) 0.0035(13) 0.0174(16) O3_2 0.0397(18) 0.0310(18) 0.0312(17) 0.0079(14) -0.0004(14) 0.0061(14) O4_2 0.057(2) 0.0336(19) 0.0393(19) 0.0103(15) 0.0110(16) 0.0198(17) N1_2 0.030(2) 0.0244(19) 0.033(2) 0.0091(15) 0.0041(15) 0.0051(16) C1_2 0.034(2) 0.029(2) 0.018(2) 0.0065(16) 0.0063(16) 0.0104(18) C2_2 0.036(3) 0.034(3) 0.036(3) 0.012(2) 0.008(2) 0.009(2) C3_2 0.045(3) 0.044(3) 0.021(2) 0.0097(19) 0.0055(19) 0.016(2) C4_2 0.040(3) 0.030(2) 0.035(2) 0.010(2) -0.002(2) 0.011(2) C5_2 0.036(3) 0.026(2) 0.045(3) 0.0124(19) 0.003(2) 0.008(2) C6_2 0.047(3) 0.024(2) 0.060(3) 0.012(2) -0.009(2) 0.009(2) C7_2 0.046(3) 0.025(3) 0.088(4) 0.004(3) -0.014(3) 0.012(2) C8_2 0.060(4) 0.039(3) 0.095(4) 0.006(3) -0.008(3) 0.027(3) C9_2 0.063(4) 0.038(3) 0.070(4) 0.005(3) 0.010(3) 0.028(3) C10_2 0.049(3) 0.029(3) 0.057(3) 0.012(2) 0.007(2) 0.015(2) P1_3 0.0302(6) 0.0246(6) 0.0219(5) 0.0045(4) 0.0013(4) 0.0077(5) Br1_3 0.1794(11) 0.0806(6) 0.0555(4) 0.0460(4) 0.0560(6) 0.0490(6) O1_3 0.0383(18) 0.0211(15) 0.0202(14) 0.0041(12) 0.0024(12) 0.0069(13) O2_3 0.0383(19) 0.0341(19) 0.0278(16) 0.0052(14) 0.0058(14) 0.0119(15) O3_3 0.0325(17) 0.0276(17) 0.0329(17) 0.0053(13) 0.0026(13) 0.0067(13) O4_3 0.0412(19) 0.0372(18) 0.0181(15) 0.0075(13) 0.0000(13) 0.0109(15) N1_3 0.0301(19) 0.030(2) 0.0159(16) 0.0054(14) 0.0013(14) 0.0073(16) C1_3 0.037(2) 0.025(2) 0.028(2) 0.0063(17) -0.0009(18) 0.0097(19) C2_3 0.031(2) 0.033(3) 0.035(3) 0.005(2) -0.0034(19) 0.008(2) C3_3 0.049(3) 0.032(3) 0.036(3) 0.012(2) -0.002(2) 0.017(2) C4_3 0.031(2) 0.034(2) 0.021(2) 0.0066(17) -0.0016(17) 0.0067(19) C5_3 0.027(2) 0.036(2) 0.023(2) 0.0062(17) -0.0012(17) 0.0013(19) C6_3 0.047(3) 0.039(3) 0.024(2) 0.0107(19) 0.004(2) 0.006(2) C7_3 0.081(5) 0.056(3) 0.034(3) 0.022(2) 0.012(3) 0.016(3) C8_3 0.094(5) 0.069(4) 0.035(3) 0.021(3) 0.025(3) 0.028(4) C9_3 0.065(4) 0.052(3) 0.028(2) 0.010(2) 0.014(2) 0.019(3) C10_3 0.032(2) 0.039(2) 0.020(2) 0.0052(17) 0.0009(17) 0.008(2) P1_4 0.0384(7) 0.0216(6) 0.0233(6) 0.0041(4) 0.0003(5) 0.0077(5) Br1_4 0.0788(5) 0.1074(6) 0.0249(3) 0.0178(3) 0.0072(3) 0.0414(4) O1_4 0.0324(17) 0.0273(16) 0.0220(15) 0.0096(12) 0.0013(12) 0.0062(13) O2_4 0.048(2) 0.0324(18) 0.0198(15) 0.0046(13) 0.0052(14) 0.0166(16) O3_4 0.0372(18) 0.0263(16) 0.0305(17) 0.0033(13) 0.0033(14) 0.0061(14) O4_4 0.042(2) 0.044(2) 0.0247(16) 0.0159(14) 0.0007(14) 0.0028(16) N1_4 0.037(2) 0.029(2) 0.0247(18) 0.0056(15) 0.0027(15) 0.0073(17) C1_4 0.039(2) 0.026(2) 0.024(2) 0.0066(17) 0.0000(18) 0.0086(19) C2_4 0.046(3) 0.029(2) 0.036(3) 0.008(2) 0.000(2) 0.006(2) C3_4 0.049(3) 0.047(3) 0.023(2) 0.012(2) 0.001(2) 0.017(2) C4_4 0.049(3) 0.030(3) 0.026(2) 0.0077(18) -0.0039(19) 0.008(2) C5_4 0.051(3) 0.037(3) 0.026(2) 0.0083(19) 0.0004(19) 0.010(2) C6_4 0.055(3) 0.051(3) 0.027(2) 0.011(2) 0.001(2) 0.018(3) C7_4 0.062(3) 0.055(4) 0.023(2) 0.011(2) 0.008(2) 0.024(3) C8_4 0.058(3) 0.060(4) 0.040(3) 0.022(3) 0.010(2) 0.017(3) C9_4 0.048(3) 0.062(4) 0.029(2) 0.021(2) 0.011(2) 0.013(3) C10_4 0.051(3) 0.036(3) 0.023(2) 0.0100(19) 0.0027(19) 0.008(2) P1_5 0.0363(7) 0.0270(6) 0.0266(6) -0.0027(5) -0.0009(5) 0.0025(5) Br1_5 0.0385(3) 0.0524(4) 0.0724(4) 0.0016(3) -0.0011(3) 0.0070(3) O1_5 0.042(2) 0.0288(17) 0.0286(17) 0.0012(13) -0.0038(14) 0.0014(14) O2_5 0.0354(18) 0.0265(17) 0.0414(19) -0.0029(14) -0.0030(14) 0.0034(14) O3_5 0.045(2) 0.039(2) 0.0322(18) -0.0094(15) -0.0006(15) 0.0064(16) O4_5 0.052(2) 0.055(3) 0.0285(18) -0.0090(17) 0.0002(16) 0.0000(18) N1_5 0.041(2) 0.030(2) 0.0260(19) 0.0013(16) -0.0068(16) -0.0006(17) C1_5 0.038(2) 0.035(2) 0.018(2) 0.0015(17) -0.0016(17) -0.0023(19) C2_5 0.040(3) 0.052(3) 0.022(2) -0.002(2) -0.001(2) 0.002(2) C3_5 0.056(4) 0.045(3) 0.039(3) 0.015(2) -0.004(3) 0.001(3) C4_5 0.043(3) 0.036(3) 0.027(2) 0.006(2) -0.0010(19) 0.000(2) C5_5 0.042(3) 0.038(3) 0.027(2) -0.001(2) -0.0024(19) 0.003(2) C6_5 0.045(3) 0.036(3) 0.043(3) 0.006(2) 0.001(2) 0.004(2) C7_5 0.041(3) 0.040(3) 0.051(3) -0.001(2) -0.003(2) 0.004(2) C8_5 0.048(3) 0.057(4) 0.045(3) -0.006(3) -0.008(2) 0.002(3) C9_5 0.052(3) 0.070(4) 0.039(3) -0.009(3) -0.008(2) 0.003(3) C10_5 0.044(3) 0.043(3) 0.032(2) -0.001(2) 0.001(2) 0.001(2) P1_6 0.0371(7) 0.0223(6) 0.0220(6) 0.0031(4) -0.0025(5) 0.0042(5) Br1_6 0.1125(6) 0.0350(3) 0.0341(3) -0.0039(2) -0.0009(3) 0.0225(3) O1_6 0.0383(18) 0.0242(16) 0.0202(15) 0.0051(12) -0.0032(12) 0.0034(13) O2_6 0.047(2) 0.0287(17) 0.0188(15) 0.0065(12) -0.0013(13) 0.0034(15) O3_6 0.0335(17) 0.0296(17) 0.0243(15) 0.0035(13) -0.0016(12) 0.0037(13) O4_6 0.0375(19) 0.0262(17) 0.0351(17) 0.0016(14) -0.0083(14) 0.0030(14) N1_6 0.039(2) 0.0236(19) 0.0211(17) 0.0042(14) -0.0049(15) 0.0046(16) C1_6 0.041(2) 0.025(2) 0.022(2) 0.0038(17) -0.0084(18) 0.0067(18) C2_6 0.042(3) 0.032(3) 0.036(3) 0.001(2) -0.004(2) 0.013(2) C3_6 0.049(3) 0.034(3) 0.024(2) 0.010(2) -0.005(2) 0.007(2) C4_6 0.042(3) 0.025(2) 0.037(2) 0.0074(19) -0.006(2) 0.011(2) C5_6 0.049(3) 0.025(2) 0.029(2) 0.0061(18) -0.0046(19) 0.008(2) C6_6 0.065(3) 0.029(3) 0.035(3) 0.002(2) -0.006(2) 0.015(2) C7_6 0.077(4) 0.028(3) 0.030(2) 0.005(2) -0.005(2) 0.011(2) C8_6 0.070(4) 0.025(3) 0.044(3) 0.003(2) -0.016(3) 0.005(2) C9_6 0.054(3) 0.027(2) 0.043(3) 0.003(2) -0.016(2) 0.005(2) C10_6 0.043(3) 0.019(2) 0.037(2) 0.0055(18) -0.006(2) -0.0008(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' Na Na 0.0362 0.0249 '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 O4_1 Gd1 O3_4 95.06(14) O4_1 Gd1 O1_5 89.85(14) O3_4 Gd1 O1_5 172.40(13) O4_1 Gd1 O1_1 144.26(12) O3_4 Gd1 O1_1 90.53(12) O1_5 Gd1 O1_1 82.11(12) O4_1 Gd1 O23 72.34(13) O3_4 Gd1 O23 86.56(16) O1_5 Gd1 O23 100.47(16) O1_1 Gd1 O23 143.34(12) O4_1 Gd1 O1_2 144.13(12) O3_4 Gd1 O1_2 93.05(12) O1_5 Gd1 O1_2 86.29(12) O1_1 Gd1 O1_2 70.32(10) O23 Gd1 O1_2 73.36(12) O4_1 Gd1 N1_1 72.30(14) O3_4 Gd1 N1_1 84.73(13) O1_5 Gd1 N1_1 91.28(13) O1_1 Gd1 N1_1 73.13(13) O23 Gd1 N1_1 142.59(15) O1_2 Gd1 N1_1 143.35(13) O4_1 Gd1 Gd2 161.20(11) O3_4 Gd1 Gd2 103.74(9) O1_5 Gd1 Gd2 71.45(9) O1_1 Gd1 Gd2 37.40(8) O23 Gd1 Gd2 108.36(10) O1_2 Gd1 Gd2 36.13(7) N1_1 Gd1 Gd2 109.06(10) O3_3 Gd2 O4_2 86.48(14) O3_3 Gd2 O2_5 164.87(13) O4_2 Gd2 O2_5 90.64(14) O3_3 Gd2 O1_2 105.31(12) O4_2 Gd2 O1_2 139.15(12) O2_5 Gd2 O1_2 86.51(12) O3_3 Gd2 O24 84.04(13) O4_2 Gd2 O24 74.28(13) O2_5 Gd2 O24 80.89(13) O1_2 Gd2 O24 144.60(12) O3_3 Gd2 O1_1 89.18(12) O4_2 Gd2 O1_1 150.02(12) O2_5 Gd2 O1_1 85.92(12) O1_2 Gd2 O1_1 70.42(10) O24 Gd2 O1_1 75.77(12) O3_3 Gd2 N1_2 86.84(12) O4_2 Gd2 N1_2 70.93(13) O2_5 Gd2 N1_2 106.25(13) O1_2 Gd2 N1_2 70.87(11) O24 Gd2 N1_2 144.47(13) O1_1 Gd2 N1_2 138.43(11) O3_3 Gd2 P1_2 89.66(9) O4_2 Gd2 P1_2 121.05(9) O2_5 Gd2 P1_2 104.49(9) O1_2 Gd2 P1_2 24.53(7) O24 Gd2 P1_2 163.12(9) O1_1 Gd2 P1_2 88.53(7) N1_2 Gd2 P1_2 50.12(9) O3_3 Gd2 Na1 124.78(10) O4_2 Gd2 Na1 73.12(11) O2_5 Gd2 Na1 40.56(10) O1_2 Gd2 Na1 123.79(9) O24 Gd2 Na1 41.42(10) O1_1 Gd2 Na1 85.31(8) N1_2 Gd2 Na1 129.63(10) P1_2 Gd2 Na1 144.81(5) O3_3 Gd2 Gd1 109.84(9) O4_2 Gd2 Gd1 163.67(11) O2_5 Gd2 Gd1 73.81(9) O1_2 Gd2 Gd1 37.34(7) O24 Gd2 Gd1 107.27(10) O1_1 Gd2 Gd1 36.31(7) N1_2 Gd2 Gd1 108.13(9) P1_2 Gd2 Gd1 60.30(2) Na1 Gd2 Gd1 97.06(4) O4_3 Gd3 O3_2 89.18(13) O4_3 Gd3 O1_6 90.34(12) O3_2 Gd3 O1_6 178.69(13) O4_3 Gd3 O1_3 141.72(12) O3_2 Gd3 O1_3 98.17(12) O1_6 Gd3 O1_3 82.95(11) O4_3 Gd3 O26 76.62(12) O3_2 Gd3 O26 84.47(13) O1_6 Gd3 O26 94.24(12) O1_3 Gd3 O26 141.28(11) O4_3 Gd3 O1_4 148.92(12) O3_2 Gd3 O1_4 91.41(11) O1_6 Gd3 O1_4 88.37(11) O1_3 Gd3 O1_4 68.81(10) O26 Gd3 O1_4 72.52(11) O4_3 Gd3 N1_3 71.97(12) O3_2 Gd3 N1_3 90.07(13) O1_6 Gd3 N1_3 90.94(12) O1_3 Gd3 N1_3 70.51(11) O26 Gd3 N1_3 148.19(11) O1_4 Gd3 N1_3 139.09(11) O4_3 Gd3 Gd4 162.91(9) O3_2 Gd3 Gd4 107.81(9) O1_6 Gd3 Gd4 72.71(8) O1_3 Gd3 Gd4 36.11(7) O26 Gd3 Gd4 106.21(8) O1_4 Gd3 Gd4 36.31(7) N1_3 Gd3 Gd4 105.30(8) O3_1 Gd4 O4_4 101.64(12) O3_1 Gd4 O2_6 177.11(12) O4_4 Gd4 O2_6 81.18(12) O3_1 Gd4 O1_4 95.37(12) O4_4 Gd4 O1_4 138.35(13) O2_6 Gd4 O1_4 82.80(12) O3_1 Gd4 O1_3 89.26(12) O4_4 Gd4 O1_3 145.57(13) O2_6 Gd4 O1_3 88.04(11) O1_4 Gd4 O1_3 71.29(11) O3_1 Gd4 O25 82.68(13) O4_4 Gd4 O25 73.11(13) O2_6 Gd4 O25 97.65(14) O1_4 Gd4 O25 147.37(11) O1_3 Gd4 O25 76.11(12) O3_1 Gd4 N1_4 80.07(13) O4_4 Gd4 N1_4 72.55(14) O2_6 Gd4 N1_4 101.48(13) O1_4 Gd4 N1_4 73.40(12) O1_3 Gd4 N1_4 141.85(13) O25 Gd4 N1_4 137.23(13) O3_1 Gd4 Gd3 105.32(8) O4_4 Gd4 Gd3 153.04(9) O2_6 Gd4 Gd3 71.87(8) O1_4 Gd4 Gd3 38.55(7) O1_3 Gd4 Gd3 36.52(7) O25 Gd4 Gd3 110.46(9) N1_4 Gd4 Gd3 111.75(9) O4_5 Co1 O21 93.6(2) O4_5 Co1 N1_5 95.82(18) O21 Co1 N1_5 91.6(2) O4_5 Co1 O3_5 174.87(18) O21 Co1 O3_5 88.15(19) N1_5 Co1 O3_5 88.96(17) O4_5 Co1 N1 87.58(19) O21 Co1 N1 90.6(3) N1_5 Co1 N1 175.8(2) O3_5 Co1 N1 87.57(19) O4_5 Co1 N2 88.1(2) O21 Co1 N2 171.8(2) N1_5 Co1 N2 96.3(2) O3_5 Co1 N2 89.58(19) N1 Co1 N2 81.4(2) O4_6 Co2 O22 93.84(17) O4_6 Co2 N1_6 95.37(16) O22 Co2 N1_6 91.75(18) O4_6 Co2 O3_6 174.89(16) O22 Co2 O3_6 85.14(16) N1_6 Co2 O3_6 89.66(16) O4_6 Co2 N3 87.62(17) O22 Co2 N3 91.49(19) N1_6 Co2 N3 175.43(18) O3_6 Co2 N3 87.40(16) O4_6 Co2 N4 90.63(16) O22 Co2 N4 172.19(17) N1_6 Co2 N4 94.21(17) O3_6 Co2 N4 89.85(15) N3 Co2 N4 82.29(18) O4_6 Co2 Na2 133.78(13) O22 Co2 Na2 41.72(13) N1_6 Co2 Na2 97.49(13) O3_6 Co2 Na2 44.22(11) N3 Co2 Na2 82.82(14) N4 Co2 Na2 132.11(12) O42 Na1 O41 98.1(3) O42 Na1 O43 84.1(2) O41 Na1 O43 117.2(2) O42 Na1 O3_5 79.99(19) O41 Na1 O3_5 106.8(2) O43 Na1 O3_5 134.81(19) O42 Na1 O2_5 111.5(2) O41 Na1 O2_5 141.7(2) O43 Na1 O2_5 90.35(17) O3_5 Na1 O2_5 57.84(12) O42 Na1 O24 161.9(2) O41 Na1 O24 86.1(2) O43 Na1 O24 78.28(17) O3_5 Na1 O24 115.76(15) O2_5 Na1 O24 73.34(13) O42 Na1 P1_5 97.74(18) O41 Na1 P1_5 126.8(2) O43 Na1 P1_5 114.76(15) O3_5 Na1 P1_5 29.18(8) O2_5 Na1 P1_5 28.74(9) O24 Na1 P1_5 93.62(11) O42 Na1 Gd2 140.1(2) O41 Na1 Gd2 121.7(2) O43 Na1 Gd2 76.97(13) O3_5 Na1 Gd2 88.83(10) O2_5 Na1 Gd2 35.40(8) O24 Na1 Gd2 38.89(8) P1_5 Na1 Gd2 60.73(5) O51 Na2 O53 102.0(3) O51 Na2 O22 99.9(2) O53 Na2 O22 126.1(2) O51 Na2 O52 84.1(2) O53 Na2 O52 81.4(2) O22 Na2 O52 149.7(2) O51 Na2 O3_6 138.4(3) O53 Na2 O3_6 118.1(2) O22 Na2 O3_6 65.90(14) O52 Na2 O3_6 91.1(2) O51 Na2 P1_6 163.7(3) O53 Na2 P1_6 91.82(16) O22 Na2 P1_6 78.21(12) O52 Na2 P1_6 89.64(18) O3_6 Na2 P1_6 26.39(9) O51 Na2 Co2 119.2(2) O53 Na2 Co2 133.80(18) O22 Na2 Co2 32.56(10) O52 Na2 Co2 120.37(19) O3_6 Na2 Co2 33.90(8) P1_6 Na2 Co2 52.18(5) C1 N1 C5 119.4(6) C1 N1 Co1 125.4(6) C5 N1 Co1 115.1(5) C10 N2 C6 118.8(6) C10 N2 Co1 125.4(4) C6 N2 Co1 115.8(5) C11 N3 C15 120.0(5) C11 N3 Co2 125.9(4) C15 N3 Co2 114.1(3) C20 N4 C16 119.5(4) C20 N4 Co2 127.0(3) C16 N4 Co2 113.5(3) C21 O21 Co1 121.5(4) C22 O22 Co2 120.4(4) C22 O22 Na2 132.7(4) Co2 O22 Na2 105.72(18) C23 O23 Gd1 118.8(5) C24 O24 Gd2 119.8(5) C24 O24 Na1 117.0(4) Gd2 O24 Na1 99.68(14) C25 O25 Gd4 121.8(4) C26 O26 Gd3 124.4(3) C41 O41 Na1 126.2(6) C42 O42 Na1 134.8(6) C43 O43 Na1 119.5(5) C51 O51 Na2 120.1(6) C52 O52 Na2 100.1(5) C53 O53 Na2 143.9(5) N1 C1 C2 120.5(10) C1 C2 C3 118.6(10) C4 C3 C2 120.6(10) C3 C4 C5 119.6(11) N1 C5 C4 121.2(8) N1 C5 C6 112.9(6) C4 C5 C6 125.8(9) N2 C6 C7 121.1(7) N2 C6 C5 114.0(7) C7 C6 C5 124.8(6) C8 C7 C6 118.3(7) C9 C8 C7 120.5(8) C8 C9 C10 120.0(8) N2 C10 C9 121.2(7) N3 C11 C12 122.5(6) C13 C12 C11 117.3(6) C14 C13 C12 121.4(6) C13 C14 C15 119.3(6) N3 C15 C14 119.4(5) N3 C15 C16 114.9(4) C14 C15 C16 125.7(5) N4 C16 C17 119.5(5) N4 C16 C15 114.6(4) C17 C16 C15 125.8(5) C18 C17 C16 120.7(5) C17 C18 C19 119.0(5) C20 C19 C18 118.6(5) N4 C20 C19 122.8(5) O3_1 P1_1 O2_1 114.0(2) O3_1 P1_1 O1_1 111.72(18) O2_1 P1_1 O1_1 110.6(2) O3_1 P1_1 C1_1 107.4(2) O2_1 P1_1 C1_1 107.2(2) O1_1 P1_1 C1_1 105.4(2) P1_1 O1_1 Gd1 119.34(18) P1_1 O1_1 Gd2 134.25(19) Gd1 O1_1 Gd2 106.29(12) P1_1 O3_1 Gd4 158.4(2) C10_1 O4_1 Gd1 141.3(4) C4_1 N1_1 C1_1 117.4(4) C4_1 N1_1 Gd1 126.6(4) C1_1 N1_1 Gd1 116.0(3) N1_1 C1_1 C3_1 115.6(5) N1_1 C1_1 C2_1 106.1(4) C3_1 C1_1 C2_1 110.1(4) N1_1 C1_1 P1_1 108.4(3) C3_1 C1_1 P1_1 107.8(4) C2_1 C1_1 P1_1 108.6(4) N1_1 C4_1 C5_1 127.3(5) C10_1 C5_1 C6_1 119.4(5) C10_1 C5_1 C4_1 124.2(5) C6_1 C5_1 C4_1 116.1(5) C7_1 C6_1 C5_1 119.0(6) C8_1 C7_1 C6_1 122.4(5) C8_1 C7_1 Br1_1 118.8(5) C6_1 C7_1 Br1_1 118.8(4) C7_1 C8_1 C9_1 120.2(6) C8_1 C9_1 C10_1 120.5(6) O4_1 C10_1 C5_1 122.7(5) O4_1 C10_1 C9_1 118.8(5) C5_1 C10_1 C9_1 118.4(5) O3_2 P1_2 O2_2 114.8(2) O3_2 P1_2 O1_2 110.2(2) O2_2 P1_2 O1_2 112.01(18) O3_2 P1_2 C1_2 106.8(2) O2_2 P1_2 C1_2 107.9(2) O1_2 P1_2 C1_2 104.39(19) O3_2 P1_2 Gd2 88.41(14) O2_2 P1_2 Gd2 150.69(14) O1_2 P1_2 Gd2 39.71(12) C1_2 P1_2 Gd2 79.90(14) P1_2 O1_2 Gd2 115.76(17) P1_2 O1_2 Gd1 131.14(18) Gd2 O1_2 Gd1 106.53(11) P1_2 O3_2 Gd3 166.6(2) C10_2 O4_2 Gd2 134.0(3) C4_2 N1_2 C1_2 117.5(4) C4_2 N1_2 Gd2 124.6(4) C1_2 N1_2 Gd2 117.4(3) N1_2 C1_2 C2_2 105.8(4) N1_2 C1_2 C3_2 116.7(4) C2_2 C1_2 C3_2 109.9(4) N1_2 C1_2 P1_2 103.8(3) C2_2 C1_2 P1_2 110.9(3) C3_2 C1_2 P1_2 109.6(3) N1_2 C4_2 C5_2 127.6(5) C6_2 C5_2 C10_2 120.3(5) C6_2 C5_2 C4_2 116.0(5) C10_2 C5_2 C4_2 123.5(5) C7_2 C6_2 C5_2 120.5(6) C8_2 C7_2 C6_2 120.3(6) C8_2 C7_2 Br1_2 121.7(5) C6_2 C7_2 Br1_2 117.9(5) C7_2 C8_2 C9_2 121.2(6) C8_2 C9_2 C10_2 119.9(6) O4_2 C10_2 C5_2 122.8(5) O4_2 C10_2 C9_2 119.4(6) C5_2 C10_2 C9_2 117.8(6) O2_3 P1_3 O3_3 114.3(2) O2_3 P1_3 O1_3 111.83(19) O3_3 P1_3 O1_3 110.58(19) O2_3 P1_3 C1_3 108.1(2) O3_3 P1_3 C1_3 107.2(2) O1_3 P1_3 C1_3 104.2(2) P1_3 O1_3 Gd4 134.61(17) P1_3 O1_3 Gd3 117.11(16) Gd4 O1_3 Gd3 107.37(12) P1_3 O3_3 Gd2 158.8(2) C10_3 O4_3 Gd3 138.8(3) C4_3 N1_3 C1_3 117.9(4) C4_3 N1_3 Gd3 124.5(3) C1_3 N1_3 Gd3 117.3(3) N1_3 C1_3 C2_3 108.8(4) N1_3 C1_3 C3_3 117.4(4) C2_3 C1_3 C3_3 108.8(4) N1_3 C1_3 P1_3 104.1(3) C2_3 C1_3 P1_3 109.5(3) C3_3 C1_3 P1_3 108.1(3) N1_3 C4_3 C5_3 128.3(5) C6_3 C5_3 C4_3 116.9(5) C6_3 C5_3 C10_3 118.7(4) C4_3 C5_3 C10_3 124.3(4) C7_3 C6_3 C5_3 121.2(5) C6_3 C7_3 C8_3 122.2(6) C6_3 C7_3 Br1_3 119.0(5) C8_3 C7_3 Br1_3 118.7(5) C9_3 C8_3 C7_3 117.4(6) C8_3 C9_3 C10_3 122.6(6) O4_3 C10_3 C9_3 120.4(5) O4_3 C10_3 C5_3 121.8(4) C9_3 C10_3 C5_3 117.7(5) O3_4 P1_4 O2_4 114.0(2) O3_4 P1_4 O1_4 111.09(19) O2_4 P1_4 O1_4 110.33(19) O3_4 P1_4 C1_4 107.2(2) O2_4 P1_4 C1_4 107.8(2) O1_4 P1_4 C1_4 105.9(2) P1_4 O1_4 Gd4 118.41(16) P1_4 O1_4 Gd3 133.77(18) Gd4 O1_4 Gd3 105.14(12) P1_4 O3_4 Gd1 167.6(2) C10_4 O4_4 Gd4 130.8(3) C4_4 N1_4 C1_4 118.4(4) C4_4 N1_4 Gd4 123.4(4) C1_4 N1_4 Gd4 118.1(3) N1_4 C1_4 C3_4 116.6(4) N1_4 C1_4 C2_4 105.3(4) C3_4 C1_4 C2_4 110.4(4) N1_4 C1_4 P1_4 107.6(3) C3_4 C1_4 P1_4 107.5(4) C2_4 C1_4 P1_4 109.3(3) N1_4 C4_4 C5_4 127.6(5) C6_4 C5_4 C10_4 118.8(5) C6_4 C5_4 C4_4 118.2(5) C10_4 C5_4 C4_4 122.8(5) C7_4 C6_4 C5_4 121.0(6) C6_4 C7_4 C8_4 121.9(5) C6_4 C7_4 Br1_4 119.8(5) C8_4 C7_4 Br1_4 118.3(4) C9_4 C8_4 C7_4 117.7(6) C8_4 C9_4 C10_4 122.8(6) O4_4 C10_4 C9_4 120.3(5) O4_4 C10_4 C5_4 122.3(5) C9_4 C10_4 C5_4 117.3(5) O1_5 P1_5 O2_5 112.2(2) O1_5 P1_5 O3_5 114.0(2) O2_5 P1_5 O3_5 108.9(2) O1_5 P1_5 C1_5 107.5(2) O2_5 P1_5 C1_5 110.1(2) O3_5 P1_5 C1_5 103.8(2) O1_5 P1_5 Na1 128.39(17) O2_5 P1_5 Na1 54.89(15) O3_5 P1_5 Na1 54.25(16) C1_5 P1_5 Na1 124.04(19) P1_5 O1_5 Gd1 143.0(2) P1_5 O2_5 Gd2 139.0(2) P1_5 O2_5 Na1 96.37(18) Gd2 O2_5 Na1 104.04(15) P1_5 O3_5 Co1 114.4(2) P1_5 O3_5 Na1 96.57(19) Co1 O3_5 Na1 140.08(19) C10_5 O4_5 Co1 125.9(3) C4_5 N1_5 C1_5 116.5(4) C4_5 N1_5 Co1 125.2(3) C1_5 N1_5 Co1 118.1(3) C2_5 C1_5 N1_5 112.0(4) C2_5 C1_5 C3_5 113.9(4) N1_5 C1_5 C3_5 107.8(4) C2_5 C1_5 P1_5 110.1(4) N1_5 C1_5 P1_5 103.5(3) C3_5 C1_5 P1_5 109.1(4) N1_5 C4_5 C5_5 124.5(5) C10_5 C5_5 C6_5 121.0(5) C10_5 C5_5 C4_5 123.8(5) C6_5 C5_5 C4_5 115.0(5) C7_5 C6_5 C5_5 119.2(5) C6_5 C7_5 C8_5 120.8(6) C6_5 C7_5 Br1_5 118.7(5) C8_5 C7_5 Br1_5 120.5(5) C9_5 C8_5 C7_5 120.5(6) C8_5 C9_5 C10_5 121.7(6) O4_5 C10_5 C5_5 124.6(5) O4_5 C10_5 C9_5 118.6(5) C5_5 C10_5 C9_5 116.8(6) O2_6 P1_6 O1_6 112.91(19) O2_6 P1_6 O3_6 110.6(2) O1_6 P1_6 O3_6 113.11(19) O2_6 P1_6 C1_6 109.8(2) O1_6 P1_6 C1_6 106.4(2) O3_6 P1_6 C1_6 103.5(2) O2_6 P1_6 Na2 73.33(16) O1_6 P1_6 Na2 153.18(16) O3_6 P1_6 Na2 44.25(14) C1_6 P1_6 Na2 94.91(18) P1_6 O1_6 Gd3 140.01(18) P1_6 O2_6 Gd4 139.4(2) P1_6 O3_6 Co2 114.65(19) P1_6 O3_6 Na2 109.36(19) Co2 O3_6 Na2 101.88(16) C10_6 O4_6 Co2 126.3(3) C4_6 N1_6 C1_6 119.1(4) C4_6 N1_6 Co2 124.0(3) C1_6 N1_6 Co2 116.8(3) N1_6 C1_6 C3_6 107.4(4) N1_6 C1_6 C2_6 112.2(4) C3_6 C1_6 C2_6 110.4(4) N1_6 C1_6 P1_6 104.6(3) C3_6 C1_6 P1_6 112.5(3) C2_6 C1_6 P1_6 109.7(3) N1_6 C4_6 C5_6 126.3(5) C10_6 C5_6 C6_6 120.3(5) C10_6 C5_6 C4_6 123.0(5) C6_6 C5_6 C4_6 116.6(5) C7_6 C6_6 C5_6 120.1(6) C6_6 C7_6 C8_6 120.3(5) C6_6 C7_6 Br1_6 120.2(5) C8_6 C7_6 Br1_6 119.5(4) C9_6 C8_6 C7_6 119.6(5) C8_6 C9_6 C10_6 122.6(6) O4_6 C10_6 C5_6 124.8(5) O4_6 C10_6 C9_6 118.2(5) C5_6 C10_6 C9_6 117.0(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Gd1 O4_1 2.238(4) Gd1 O3_4 2.250(3) Gd1 O1_5 2.294(3) Gd1 O1_1 2.399(3) Gd1 O23 2.403(4) Gd1 O1_2 2.460(3) Gd1 N1_1 2.574(4) Gd1 Gd2 3.8888(4) Gd2 O3_3 2.226(3) Gd2 O4_2 2.277(4) Gd2 O2_5 2.305(3) Gd2 O1_2 2.392(3) Gd2 O24 2.459(3) Gd2 O1_1 2.461(3) Gd2 N1_2 2.612(4) Gd2 P1_2 3.3716(12) Gd2 Na1 3.860(2) Gd3 O4_3 2.232(3) Gd3 O3_2 2.261(4) Gd3 O1_6 2.263(3) Gd3 O1_3 2.423(3) Gd3 O26 2.435(3) Gd3 O1_4 2.508(3) Gd3 N1_3 2.612(4) Gd3 Gd4 3.8855(5) Gd4 O3_1 2.248(3) Gd4 O4_4 2.273(3) Gd4 O2_6 2.298(3) Gd4 O1_4 2.384(3) Gd4 O1_3 2.399(3) Gd4 O25 2.465(4) Gd4 N1_4 2.522(4) Co1 O4_5 1.887(4) Co1 O21 1.890(5) Co1 N1_5 1.915(4) Co1 O3_5 1.953(4) Co1 N1 1.958(5) Co1 N2 1.976(6) Co2 O4_6 1.882(3) Co2 O22 1.896(4) Co2 N1_6 1.922(4) Co2 O3_6 1.933(3) Co2 N3 1.945(5) Co2 N4 1.971(4) Co2 Na2 3.392(3) Na1 O42 2.276(6) Na1 O41 2.313(6) Na1 O43 2.372(6) Na1 O3_5 2.568(5) Na1 O2_5 2.587(4) Na1 O24 2.591(5) Na1 P1_5 3.143(3) Na2 O51 2.313(7) Na2 O53 2.336(6) Na2 O22 2.345(5) Na2 O52 2.371(7) Na2 O3_6 2.417(4) Na2 P1_6 3.268(3) N1 C1 1.357(10) N1 C5 1.393(10) N2 C10 1.349(9) N2 C6 1.353(8) N3 C11 1.322(7) N3 C15 1.372(7) N4 C20 1.338(6) N4 C16 1.369(6) O21 C21 1.425(8) O22 C22 1.399(7) O23 C23 1.535(10) O24 C24 1.459(9) O25 C25 1.450(7) O26 C26 1.426(6) O41 C41 1.445(10) O42 C42 1.408(9) O43 C43 1.391(10) O51 C51 1.388(10) O52 C52 1.378(11) O53 C53 1.449(10) C1 C2 1.409(12) C2 C3 1.424(16) C3 C4 1.341(16) C4 C5 1.396(10) C5 C6 1.473(11) C6 C7 1.422(11) C7 C8 1.364(12) C8 C9 1.345(12) C9 C10 1.397(10) C11 C12 1.405(9) C12 C13 1.371(11) C13 C14 1.359(9) C14 C15 1.409(8) C15 C16 1.428(7) C16 C17 1.402(7) C17 C18 1.374(8) C18 C19 1.389(8) C19 C20 1.387(7) P1_1 O3_1 1.517(4) P1_1 O2_1 1.519(4) P1_1 O1_1 1.564(3) P1_1 C1_1 1.854(5) Br1_1 C7_1 1.924(5) O4_1 C10_1 1.297(6) N1_1 C4_1 1.304(7) N1_1 C1_1 1.505(7) C1_1 C3_1 1.542(7) C1_1 C2_1 1.543(7) C4_1 C5_1 1.452(8) C5_1 C10_1 1.406(8) C5_1 C6_1 1.431(7) C6_1 C7_1 1.387(9) C7_1 C8_1 1.361(9) C8_1 C9_1 1.376(8) C9_1 C10_1 1.442(8) P1_2 O3_2 1.504(4) P1_2 O2_2 1.519(4) P1_2 O1_2 1.554(3) P1_2 C1_2 1.843(5) Br1_2 C7_2 1.899(7) O4_2 C10_2 1.320(7) N1_2 C4_2 1.284(6) N1_2 C1_2 1.483(6) C1_2 C2_2 1.523(7) C1_2 C3_2 1.528(6) C4_2 C5_2 1.457(7) C5_2 C6_2 1.398(8) C5_2 C10_2 1.407(8) C6_2 C7_2 1.381(9) C7_2 C8_2 1.365(11) C8_2 C9_2 1.388(10) C9_2 C10_2 1.432(8) P1_3 O2_3 1.514(3) P1_3 O3_3 1.514(4) P1_3 O1_3 1.556(3) P1_3 C1_3 1.839(5) Br1_3 C7_3 1.918(6) O4_3 C10_3 1.309(6) N1_3 C4_3 1.297(6) N1_3 C1_3 1.492(6) C1_3 C2_3 1.530(7) C1_3 C3_3 1.551(7) C4_3 C5_3 1.421(7) C5_3 C6_3 1.401(7) C5_3 C10_3 1.440(7) C6_3 C7_3 1.367(8) C7_3 C8_3 1.404(10) C8_3 C9_3 1.387(9) C9_3 C10_3 1.421(7) P1_4 O3_4 1.517(4) P1_4 O2_4 1.523(3) P1_4 O1_4 1.546(3) P1_4 C1_4 1.866(5) Br1_4 C7_4 1.910(5) O4_4 C10_4 1.315(6) N1_4 C4_4 1.289(7) N1_4 C1_4 1.481(6) C1_4 C3_4 1.539(7) C1_4 C2_4 1.540(7) C4_4 C5_4 1.462(8) C5_4 C6_4 1.416(7) C5_4 C10_4 1.425(8) C6_4 C7_4 1.340(8) C7_4 C8_4 1.406(9) C8_4 C9_4 1.377(8) C9_4 C10_4 1.408(8) P1_5 O1_5 1.517(4) P1_5 O2_5 1.521(4) P1_5 O3_5 1.543(4) P1_5 C1_5 1.847(5) Br1_5 C7_5 1.902(6) O4_5 C10_5 1.315(7) N1_5 C4_5 1.292(7) N1_5 C1_5 1.524(6) C1_5 C2_5 1.513(7) C1_5 C3_5 1.540(8) C4_5 C5_5 1.457(7) C5_5 C10_5 1.407(8) C5_5 C6_5 1.432(8) C6_5 C7_5 1.369(8) C7_5 C8_5 1.397(9) C8_5 C9_5 1.365(10) C9_5 C10_5 1.431(8) P1_6 O2_6 1.513(3) P1_6 O1_6 1.521(4) P1_6 O3_6 1.540(4) P1_6 C1_6 1.844(5) Br1_6 C7_6 1.912(6) O4_6 C10_6 1.304(6) N1_6 C4_6 1.288(7) N1_6 C1_6 1.510(6) C1_6 C3_6 1.527(7) C1_6 C2_6 1.535(8) C4_6 C5_6 1.428(7) C5_6 C10_6 1.409(8) C5_6 C6_6 1.416(8) C6_6 C7_6 1.371(8) C7_6 C8_6 1.405(10) C8_6 C9_6 1.358(9) C9_6 C10_6 1.417(7)