#------------------------------------------------------------------------------ #$Date: 2020-02-04 22:49:49 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247790 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/91/7059161.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_7059161 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 cooler family ; _journal_issue 2 _journal_name_full 'New Journal of Chemistry' _journal_page_first 513 _journal_paper_doi 10.1039/C9NJ05071J _journal_volume 44 _journal_year 2020 _chemical_formula_sum 'C110 H112 Co2 Gd4 N10 Na2 O35 P6' _chemical_formula_weight 3112.75 _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 75.688(2) _cell_angle_beta 89.7027(15) _cell_angle_gamma 72.824(2) _cell_formula_units_Z 2 _cell_length_a 15.3491(10) _cell_length_b 16.5332(11) _cell_length_c 31.308(2) _cell_measurement_reflns_used 33463 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.9 _cell_measurement_theta_min 1.3 _cell_volume 7335.3(8) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 120(2) _diffrn_detector CCD _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device ; AFC11 (Right): Eulerian 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (2x2 bin mode) ; _diffrn_measurement_specimen_support Fiber _diffrn_radiation_monochromator Multilayer _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_unetI/netI 0.0534 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 45548 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 1.331 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 2.143 _exptl_crystal_density_diffrn 1.409 _exptl_crystal_description prism _exptl_crystal_F_000 3088 _refine_diff_density_max 2.980 _refine_diff_density_min -0.880 _refine_diff_density_rms 0.156 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1605 _refine_ls_number_reflns 25791 _refine_ls_number_restraints 2223 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0601 _refine_ls_R_factor_gt 0.0524 _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^)+(0.1000P)^2^+7.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1432 _refine_ls_wR_factor_ref 0.1489 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22045 _reflns_number_total 25791 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9nj05071j2.cif _cod_data_source_block 0710a_sq _cod_depositor_comments 'Adding full bibliography for 7059159--7059161.cif.' _cod_original_cell_volume 7335.4(8) _cod_database_code 7059161 _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 ; 0710a_sq.res created by SHELXL-2014/7 TITL 0709 in P-1 CELL 0.71073 15.3491 16.5332 31.308 75.688 89.7027 72.824 ZERR 2.00 0.0010 0.0011 0.002 0.002 0.0015 0.002 LATT 1 LATT 1 SFAC C H N O NA P CO Gd UNIT 220 224 20 70 4 12 4 8 L.S. 35 0 206 OMIT 0 50 ACTA TEMP -153 BOND FMAP 2 PLAN 40 RIGU ABIN WGHT 0.100000 7.500000 FVAR 0.04421 0.45888 0.48353 CO1 7 -0.090282 0.970193 0.112148 11.00000 0.05002 0.04225 = 0.04484 0.01378 0.00230 0.00294 CO2 7 0.632543 0.066781 0.397552 11.00000 0.04127 0.02879 = 0.03820 -0.00132 -0.00971 -0.00190 GD1 8 0.255678 0.733531 0.211067 11.00000 0.04890 0.03110 = 0.04234 0.00548 -0.00405 -0.00996 GD2 8 0.078808 0.619574 0.264609 11.00000 0.04379 0.03086 = 0.03091 0.00353 -0.00681 -0.00838 GD3 8 0.379257 0.433948 0.359087 11.00000 0.04086 0.03128 = 0.02896 -0.00171 -0.00558 -0.00712 GD4 8 0.425736 0.401039 0.241124 11.00000 0.04470 0.03847 = 0.02665 0.00018 -0.00662 -0.00519 PART 1 NA1 5 -0.155420 0.752978 0.236766 21.00000 0.03434 0.05142 = 0.05393 0.02262 0.00117 0.00138 O51 4 -0.251768 0.778653 0.279207 21.00000 0.04427 0.06284 = 0.09896 -0.00285 0.04994 -0.01052 O52 4 -0.250210 0.859508 0.185134 21.00000 0.03650 0.07645 = 0.06935 0.01308 -0.02708 0.00042 PART -1 NA1A 5 -0.099719 0.713923 0.163654 -21.00000 0.08456 0.05969 = 0.06873 0.01103 -0.00301 -0.01339 O51A 4 -0.128244 0.667049 0.115755 -21.00000 0.20769 0.14593 = 0.10503 -0.03191 -0.03949 -0.06058 O52A 4 -0.230682 0.808857 0.169622 -21.00000 0.05464 0.08351 = 0.15088 -0.00338 -0.02537 -0.00698 PART 0 PART 1 NA2A 5 0.599999 0.080790 0.291798 -31.00000 0.07218 0.05066 = 0.06473 -0.00702 -0.01170 -0.01017 O61A 4 0.481454 0.082690 0.289915 31.00000 0.09331 0.09378 = 0.05426 0.00218 -0.01562 -0.04889 O62A 4 0.637739 -0.030407 0.270155 31.00000 0.18552 0.06963 = 0.09956 -0.02299 0.02803 -0.04005 O63A 4 0.670049 0.097943 0.260107 31.00000 0.13520 0.14518 = 0.09118 -0.02449 0.00373 -0.04603 PART -1 NA2 5 0.509560 0.195245 0.236069 31.00000 0.09480 0.04073 = 0.06490 -0.01043 -0.00019 -0.01368 O61 4 0.445620 0.120555 0.263963 -31.00000 0.07932 0.06104 = 0.08356 -0.00201 -0.00921 -0.02660 O62 4 0.484101 0.130680 0.190967 -31.00000 0.20649 0.12582 = 0.10284 -0.06503 0.00625 -0.07606 O63 4 0.633117 0.161041 0.226577 -31.00000 0.05584 0.05077 = 0.05102 0.00016 0.01146 -0.01724 PART 0 O21 4 -0.208593 0.970781 0.128553 11.00000 0.05405 0.07765 = 0.06322 0.01845 0.00717 0.00665 O22 4 0.705787 0.027840 0.353412 11.00000 0.05039 0.04800 = 0.04631 -0.00960 -0.00645 -0.00200 O31 4 0.263325 0.830354 0.256762 11.00000 0.08760 0.03247 = 0.06135 -0.00299 -0.00496 -0.02051 O32 4 0.015838 0.569507 0.207149 11.00000 0.05630 0.05822 = 0.04220 -0.00595 -0.00601 -0.02134 O33 4 0.488170 0.503680 0.377939 11.00000 0.04757 0.05328 = 0.03973 -0.00954 -0.00595 -0.01541 O34 4 0.346779 0.298176 0.228137 11.00000 0.06855 0.03789 = 0.03928 -0.00600 -0.00750 -0.01054 N1 3 -0.104431 0.920832 0.062782 11.00000 0.06021 0.04541 = 0.04810 0.01875 -0.00078 -0.00198 N2 3 0.032450 0.961024 0.089819 11.00000 0.05816 0.03739 = 0.04852 0.02011 -0.00298 -0.00267 N3 3 0.568974 -0.019752 0.398379 11.00000 0.04414 0.03820 = 0.05248 -0.00060 -0.01840 -0.00354 N4 3 0.540654 0.103504 0.438789 11.00000 0.04127 0.03114 = 0.03882 0.00423 -0.00743 -0.00273 C1 1 -0.178536 0.901039 0.052655 11.00000 0.07559 0.05982 = 0.06510 0.01672 -0.01317 -0.01649 AFIX 43 H1 2 -0.231302 0.916451 0.068474 11.00000 -1.20000 AFIX 0 C2 1 -0.181187 0.858839 0.019909 11.00000 0.10558 0.06172 = 0.06686 0.01722 -0.01899 -0.02577 AFIX 43 H2 2 -0.234826 0.845148 0.013566 11.00000 -1.20000 AFIX 0 C3 1 -0.106608 0.837241 -0.003010 11.00000 0.11320 0.05877 = 0.06509 0.01148 -0.02196 -0.01771 AFIX 43 H3 2 -0.106716 0.807363 -0.025310 11.00000 -1.20000 AFIX 0 C4 1 -0.029866 0.859513 0.006633 11.00000 0.09857 0.04727 = 0.04625 0.01569 0.00320 -0.00831 AFIX 43 H4 2 0.022494 0.845983 -0.009671 11.00000 -1.20000 AFIX 0 C5 1 -0.029099 0.901595 0.040073 11.00000 0.06544 0.04109 = 0.04481 0.01969 -0.00434 -0.00058 C6 1 0.046667 0.927580 0.054608 11.00000 0.06048 0.03343 = 0.04830 0.01830 0.00296 0.00371 C7 1 0.128282 0.918888 0.033302 11.00000 0.06754 0.04924 = 0.06062 0.02615 0.00776 0.00311 AFIX 43 H7 2 0.136295 0.897160 0.007689 11.00000 -1.20000 AFIX 0 C8 1 0.196596 0.942759 0.050562 11.00000 0.06118 0.05333 = 0.07586 0.02929 0.00947 -0.00083 AFIX 43 H8 2 0.253390 0.935800 0.037434 11.00000 -1.20000 AFIX 0 C9 1 0.182542 0.975930 0.086048 11.00000 0.05887 0.05623 = 0.07970 0.02799 -0.01093 -0.00894 AFIX 43 H9 2 0.229349 0.992622 0.097971 11.00000 -1.20000 AFIX 0 C10 1 0.098068 0.985903 0.105557 11.00000 0.06774 0.04753 = 0.06191 0.01789 -0.00769 -0.01105 AFIX 43 H10 2 0.087928 1.010630 0.130178 11.00000 -1.20000 AFIX 0 C11 1 0.597831 -0.088594 0.380518 11.00000 0.04814 0.04096 = 0.07137 -0.00945 -0.01974 -0.00044 AFIX 43 H11 2 0.653975 -0.098417 0.366764 11.00000 -1.20000 AFIX 0 C12 1 0.545446 -0.145814 0.382122 11.00000 0.06434 0.04635 = 0.08431 -0.00696 -0.03241 -0.00483 AFIX 43 H12 2 0.566776 -0.195140 0.370217 11.00000 -1.20000 AFIX 0 C13 1 0.464813 -0.130410 0.400622 11.00000 0.06631 0.04414 = 0.07610 0.00149 -0.02903 -0.01539 AFIX 43 H13 2 0.427978 -0.167533 0.400501 11.00000 -1.20000 AFIX 0 C14 1 0.434676 -0.060126 0.420064 11.00000 0.05920 0.04356 = 0.05106 0.01256 -0.01771 -0.01745 AFIX 43 H14 2 0.378057 -0.049425 0.433389 11.00000 -1.20000 AFIX 0 C15 1 0.490076 -0.006023 0.419370 11.00000 0.04845 0.03535 = 0.04008 0.01175 -0.01474 -0.00693 C16 1 0.474644 0.063676 0.442376 11.00000 0.04220 0.03778 = 0.03617 0.01235 -0.01036 -0.00576 C17 1 0.401927 0.084707 0.467544 11.00000 0.04494 0.04792 = 0.04200 0.01163 -0.00951 -0.00692 AFIX 43 H17 2 0.356581 0.055556 0.469808 11.00000 -1.20000 AFIX 0 C18 1 0.395631 0.148998 0.489574 11.00000 0.05212 0.04737 = 0.03609 0.00974 -0.00098 -0.00149 AFIX 43 H18 2 0.345724 0.164644 0.507072 11.00000 -1.20000 AFIX 0 C19 1 0.462745 0.190247 0.485857 11.00000 0.04951 0.03949 = 0.03929 0.00657 -0.00962 0.00326 AFIX 43 H19 2 0.459923 0.234562 0.500663 11.00000 -1.20000 AFIX 0 C20 1 0.533766 0.165336 0.460112 11.00000 0.04717 0.03995 = 0.03631 0.00227 -0.00565 -0.00619 AFIX 43 H20 2 0.579955 0.193544 0.457440 11.00000 -1.20000 AFIX 0 C21 1 -0.283318 1.048713 0.120645 11.00000 0.07306 0.09801 = 0.13837 0.02537 0.03456 0.02576 AFIX 137 H21A 2 -0.276637 1.082729 0.141318 11.00000 -1.50000 H21B 2 -0.340519 1.033760 0.124897 11.00000 -1.50000 H21C 2 -0.284459 1.083527 0.090254 11.00000 -1.50000 AFIX 0 C22 1 0.800627 -0.014123 0.363013 11.00000 0.05229 0.04564 = 0.05714 -0.00871 -0.00163 0.00008 AFIX 137 H22A 2 0.827718 0.022193 0.375763 11.00000 -1.50000 H22B 2 0.829345 -0.022452 0.335746 11.00000 -1.50000 H22C 2 0.810610 -0.071219 0.384192 11.00000 -1.50000 AFIX 0 C31 1 0.276411 0.914761 0.249043 11.00000 0.13033 0.05257 = 0.09875 -0.00987 -0.01475 -0.04637 AFIX 137 H31A 2 0.278079 0.938838 0.217239 11.00000 -1.50000 H31B 2 0.334268 0.909300 0.264290 11.00000 -1.50000 H31C 2 0.225854 0.953995 0.260311 11.00000 -1.50000 AFIX 0 C32 1 -0.022422 0.497870 0.219790 11.00000 0.09925 0.08795 = 0.06332 -0.01783 -0.00478 -0.05132 AFIX 137 H32A 2 0.021985 0.447670 0.239847 11.00000 -1.50000 H32B 2 -0.036869 0.481232 0.193353 11.00000 -1.50000 H32C 2 -0.078372 0.516041 0.234757 11.00000 -1.50000 AFIX 0 C33 1 0.467630 0.561980 0.406973 11.00000 0.07968 0.06200 = 0.05386 -0.01980 -0.00441 -0.03064 AFIX 137 H33A 2 0.520343 0.582353 0.410485 11.00000 -1.50000 H33B 2 0.454320 0.530556 0.435908 11.00000 -1.50000 H33C 2 0.414353 0.612405 0.394134 11.00000 -1.50000 AFIX 0 C34 1 0.315170 0.304136 0.183533 11.00000 0.07625 0.09612 = 0.05276 -0.02602 -0.00482 -0.03050 AFIX 137 H34A 2 0.271311 0.362094 0.171084 11.00000 -1.50000 H34B 2 0.285475 0.258923 0.184198 11.00000 -1.50000 H34C 2 0.367378 0.295417 0.165197 11.00000 -1.50000 AFIX 0 RESI 1 P1 6 0.223110 0.565201 0.174688 11.00000 0.04988 0.03799 = 0.02558 0.00426 -0.00692 -0.00895 O1 4 0.185375 0.624317 0.206102 11.00000 0.04980 0.03454 = 0.03105 0.00639 -0.00460 -0.01204 C1 1 0.238321 0.639559 0.123064 11.00000 0.05517 0.04491 = 0.03137 0.00642 -0.00142 -0.01037 N1 3 0.287916 0.697750 0.135892 11.00000 0.04872 0.03346 = 0.03971 0.01175 -0.00351 -0.00151 O2 4 0.154050 0.523012 0.163741 11.00000 0.05255 0.05517 = 0.03435 -0.00355 -0.01254 -0.01235 C2 1 0.145349 0.698239 0.100543 11.00000 0.06205 0.05161 = 0.03283 0.00874 -0.00926 -0.00567 AFIX 137 H2A 2 0.114529 0.736036 0.119241 11.00000 -1.50000 H2B 2 0.107932 0.661798 0.096013 11.00000 -1.50000 H2C 2 0.153889 0.734562 0.071913 11.00000 -1.50000 AFIX 0 O3 4 0.315920 0.501059 0.192328 11.00000 0.05147 0.03999 = 0.03115 0.00496 -0.01138 -0.00529 C3 1 0.289123 0.583121 0.092736 11.00000 0.06580 0.05689 = 0.03702 -0.00046 0.00485 -0.00966 AFIX 137 H3A 2 0.261509 0.536666 0.092856 11.00000 -1.50000 H3B 2 0.353634 0.556832 0.103540 11.00000 -1.50000 H3C 2 0.284492 0.620020 0.062550 11.00000 -1.50000 AFIX 0 O4 4 0.324635 0.825713 0.171064 11.00000 0.07037 0.05637 = 0.06921 0.00763 -0.00006 -0.02888 C4 1 0.338164 0.728802 0.106146 11.00000 0.05759 0.04257 = 0.04773 0.01096 0.00470 -0.00316 AFIX 43 H4 2 0.343219 0.706302 0.080797 11.00000 -1.20000 AFIX 0 C5 1 0.386319 0.790320 0.105346 11.00000 0.05449 0.04818 = 0.06431 0.01567 0.00040 -0.00874 C6 1 0.442875 0.810806 0.068134 11.00000 0.06256 0.04562 = 0.08642 0.01713 0.01257 -0.00941 C7 1 0.453672 0.771944 0.031915 11.00000 0.07961 0.08797 = 0.09833 -0.01019 0.03361 -0.02974 AFIX 43 H7 2 0.424546 0.728956 0.031092 11.00000 -1.20000 AFIX 0 C8 1 0.506527 0.796214 -0.002409 11.00000 0.10276 0.08078 = 0.11576 -0.01415 0.05353 -0.03271 AFIX 43 H8 2 0.511291 0.770360 -0.026597 11.00000 -1.20000 AFIX 0 C9 1 0.552699 0.857441 -0.002285 11.00000 0.09121 0.07439 = 0.12095 0.00009 0.03342 -0.01918 AFIX 43 H9 2 0.590674 0.871154 -0.025281 11.00000 -1.20000 AFIX 0 C10 1 0.542216 0.896260 0.030917 11.00000 0.10412 0.07685 = 0.11573 0.00544 0.03345 -0.04373 AFIX 43 H10 2 0.573085 0.938189 0.031227 11.00000 -1.20000 AFIX 0 C11 1 0.485208 0.876170 0.066344 11.00000 0.07929 0.06488 = 0.09405 0.01090 0.01424 -0.02692 C12 1 0.470599 0.921330 0.098332 11.00000 0.10686 0.07195 = 0.10641 0.00311 0.02419 -0.04867 AFIX 43 H12 2 0.498450 0.966232 0.096399 11.00000 -1.20000 AFIX 0 C13 1 0.416983 0.904739 0.133539 11.00000 0.09665 0.07363 = 0.09917 -0.00071 0.01411 -0.04624 AFIX 43 H13 2 0.407861 0.938259 0.154743 11.00000 -1.20000 AFIX 0 C14 1 0.375801 0.836102 0.137183 11.00000 0.06397 0.04976 = 0.06523 0.01845 -0.00240 -0.01890 RESI 2 P1 6 0.224486 0.665297 0.328779 11.00000 0.04165 0.03350 = 0.03841 -0.00581 -0.00218 -0.00878 O1 4 0.186377 0.687372 0.279967 11.00000 0.04725 0.03462 = 0.03963 -0.00101 -0.00236 -0.00932 O2 4 0.269920 0.731084 0.335689 11.00000 0.05208 0.03645 = 0.05114 -0.01237 0.00402 -0.01467 O3 4 0.282315 0.570555 0.344046 11.00000 0.04605 0.03183 = 0.04867 -0.00772 -0.00588 -0.00435 O4 4 -0.065171 0.621641 0.284327 11.00000 0.05075 0.05948 = 0.03776 0.00284 -0.00723 -0.01992 N1 3 0.068523 0.627314 0.343631 11.00000 0.03790 0.03414 = 0.03905 -0.00364 -0.00390 -0.00717 C1 1 0.122053 0.677125 0.360339 11.00000 0.04441 0.03895 = 0.03914 -0.00518 -0.00198 -0.01070 C2 1 0.062764 0.773441 0.348604 11.00000 0.04974 0.04287 = 0.05411 -0.01319 0.00432 -0.00751 AFIX 137 H2A 2 0.045482 0.793351 0.316781 11.00000 -1.50000 H2B 2 0.097452 0.809319 0.356642 11.00000 -1.50000 H2C 2 0.007513 0.779132 0.364899 11.00000 -1.50000 AFIX 0 C3 1 0.152468 0.644098 0.409822 11.00000 0.05269 0.05666 = 0.04223 -0.00707 -0.00176 -0.02270 AFIX 137 H3A 2 0.099536 0.660357 0.427023 11.00000 -1.50000 H3B 2 0.198390 0.670638 0.416389 11.00000 -1.50000 H3C 2 0.178904 0.580207 0.417655 11.00000 -1.50000 AFIX 0 C4 1 0.021335 0.588856 0.371852 11.00000 0.03597 0.02341 = 0.03455 -0.00166 -0.00534 -0.00133 AFIX 43 H4 2 0.033824 0.584807 0.402126 11.00000 -1.20000 AFIX 0 C5 1 -0.048508 0.551426 0.361915 11.00000 0.03839 0.03285 = 0.04037 -0.00310 -0.00416 -0.00624 C6 1 -0.083627 0.500175 0.398936 11.00000 0.04338 0.02022 = 0.04260 -0.00696 0.00002 -0.00172 C7 1 -0.039498 0.467521 0.442048 11.00000 0.04208 0.03675 = 0.04288 0.00010 -0.00527 -0.00678 AFIX 43 H7 2 0.017005 0.477217 0.447375 11.00000 -1.20000 AFIX 0 C8 1 -0.076476 0.422263 0.476241 11.00000 0.05268 0.04187 = 0.04212 -0.00026 -0.00053 -0.00980 AFIX 43 H8 2 -0.046094 0.402667 0.504970 11.00000 -1.20000 AFIX 0 C9 1 -0.158069 0.404446 0.469580 11.00000 0.05623 0.03925 = 0.04512 -0.00475 0.00706 -0.01479 AFIX 43 H9 2 -0.182789 0.372584 0.493504 11.00000 -1.20000 AFIX 0 C10 1 -0.201554 0.433031 0.428701 11.00000 0.05157 0.04115 = 0.05086 -0.01049 0.00730 -0.01586 AFIX 43 H10 2 -0.257373 0.421401 0.424227 11.00000 -1.20000 AFIX 0 C11 1 -0.165283 0.480341 0.392121 11.00000 0.04775 0.04210 = 0.04379 -0.01140 0.00312 -0.01676 C12 1 -0.212934 0.511931 0.349504 11.00000 0.05630 0.06428 = 0.04587 -0.01224 -0.00003 -0.02644 AFIX 43 H12 2 -0.269280 0.501081 0.345253 11.00000 -1.20000 AFIX 0 C13 1 -0.177995 0.558176 0.314314 11.00000 0.05100 0.07341 = 0.04192 -0.00782 -0.00686 -0.02672 AFIX 43 H13 2 -0.210087 0.577744 0.285985 11.00000 -1.20000 AFIX 0 C14 1 -0.094104 0.577150 0.319817 11.00000 0.04249 0.04147 = 0.04039 -0.00736 -0.00233 -0.00993 RESI 3 P1 6 0.219681 0.388109 0.300882 11.00000 0.04653 0.03214 = 0.02848 0.00101 -0.00825 -0.01049 O1 4 0.317440 0.397412 0.298650 11.00000 0.04633 0.03545 = 0.02991 0.00030 -0.00750 -0.01010 O2 4 0.203643 0.335437 0.270066 11.00000 0.06041 0.03907 = 0.03461 -0.00240 -0.01101 -0.01376 O3 4 0.147597 0.476967 0.294061 11.00000 0.04849 0.03368 = 0.03148 0.00219 -0.00736 -0.00780 O4 4 0.374449 0.421861 0.431203 11.00000 0.05465 0.05506 = 0.03261 -0.00984 -0.00057 -0.02147 N1 3 0.255426 0.363262 0.388757 11.00000 0.04667 0.02696 = 0.02860 -0.00083 -0.00850 -0.00635 C1 1 0.215973 0.323450 0.357802 11.00000 0.05195 0.02977 = 0.02971 -0.00098 -0.00619 -0.01363 C2 1 0.276731 0.229665 0.363824 11.00000 0.06088 0.02403 = 0.03948 -0.00225 -0.00795 -0.01051 AFIX 137 H2A 2 0.340488 0.229023 0.360755 11.00000 -1.50000 H2B 2 0.257865 0.205016 0.341314 11.00000 -1.50000 H2C 2 0.270994 0.194521 0.393282 11.00000 -1.50000 AFIX 0 C3 1 0.116131 0.325175 0.363877 11.00000 0.05203 0.04306 = 0.03181 0.00089 -0.00909 -0.01656 AFIX 137 H3A 2 0.113136 0.281816 0.391123 11.00000 -1.50000 H3B 2 0.091999 0.311170 0.338618 11.00000 -1.50000 H3C 2 0.079558 0.383641 0.365765 11.00000 -1.50000 AFIX 0 C4 1 0.228130 0.348013 0.428638 11.00000 0.04564 0.02709 = 0.03075 0.00028 -0.00323 -0.00644 AFIX 43 H4 2 0.180713 0.321273 0.432532 11.00000 -1.20000 AFIX 0 C5 1 0.259596 0.365919 0.468005 11.00000 0.04023 0.03069 = 0.03392 -0.00345 -0.00573 -0.00081 C6 1 0.223809 0.336604 0.509863 11.00000 0.03836 0.02482 = 0.03512 -0.00195 -0.00418 0.00175 C7 1 0.153032 0.297510 0.515241 11.00000 0.04171 0.03287 = 0.03680 -0.00479 -0.00287 -0.00336 AFIX 43 H7 2 0.123412 0.293120 0.489716 11.00000 -1.20000 AFIX 0 C8 1 0.124999 0.265153 0.556516 11.00000 0.04263 0.04799 = 0.04049 -0.00220 0.00118 -0.01205 AFIX 43 H8 2 0.077302 0.238867 0.558610 11.00000 -1.20000 AFIX 0 C9 1 0.165940 0.270720 0.594972 11.00000 0.04776 0.04231 = 0.03522 -0.00546 0.00212 -0.00547 AFIX 43 H9 2 0.147490 0.247333 0.623172 11.00000 -1.20000 AFIX 0 C10 1 0.233369 0.310643 0.591242 11.00000 0.04700 0.03641 = 0.03346 -0.00870 -0.00169 0.00130 AFIX 43 H10 2 0.260713 0.316166 0.617099 11.00000 -1.20000 AFIX 0 C11 1 0.262631 0.343613 0.549481 11.00000 0.04228 0.02969 = 0.03492 -0.00737 -0.00208 -0.00194 C12 1 0.332709 0.385196 0.546297 11.00000 0.04589 0.04328 = 0.03579 -0.01248 -0.00473 -0.00618 AFIX 43 H12 2 0.356216 0.393796 0.572276 11.00000 -1.20000 AFIX 0 C13 1 0.366325 0.412560 0.507261 11.00000 0.04800 0.04690 = 0.03875 -0.00925 -0.00339 -0.01231 AFIX 43 H13 2 0.412948 0.439934 0.506363 11.00000 -1.20000 AFIX 0 C14 1 0.333144 0.401161 0.467224 11.00000 0.04315 0.03187 = 0.03341 -0.00703 -0.00336 -0.00558 RESI 4 P1 6 0.473871 0.568496 0.268903 11.00000 0.04582 0.03639 = 0.03902 -0.00118 -0.00307 -0.01210 O1 4 0.451975 0.482096 0.289490 11.00000 0.04672 0.03460 = 0.03174 -0.00025 -0.00047 -0.00984 O2 4 0.520396 0.594194 0.302999 11.00000 0.06312 0.05793 = 0.04442 -0.00355 -0.00615 -0.02981 O3 4 0.390486 0.637562 0.243536 11.00000 0.05073 0.03346 = 0.04935 0.00301 -0.00786 -0.00769 O4 4 0.506641 0.331935 0.192011 11.00000 0.05881 0.05462 = 0.03876 -0.00772 0.00447 -0.00834 N1 3 0.524366 0.490929 0.202710 11.00000 0.04470 0.04253 = 0.03236 0.00470 -0.00174 -0.00527 C1 1 0.557498 0.542591 0.228683 11.00000 0.05103 0.04930 = 0.03485 0.00264 -0.00226 -0.01588 C2 1 0.649542 0.482926 0.252873 11.00000 0.04481 0.06667 = 0.04295 0.00120 -0.00548 -0.00952 AFIX 137 H2A 2 0.642473 0.426886 0.269439 11.00000 -1.50000 H2B 2 0.669621 0.511226 0.273350 11.00000 -1.50000 H2C 2 0.695233 0.472614 0.231257 11.00000 -1.50000 AFIX 0 C3 1 0.569116 0.628866 0.200140 11.00000 0.07559 0.04931 = 0.05189 0.00041 -0.00248 -0.02142 AFIX 137 H3A 2 0.628397 0.616585 0.187222 11.00000 -1.50000 H3B 2 0.566303 0.669382 0.218637 11.00000 -1.50000 H3C 2 0.520023 0.655397 0.176441 11.00000 -1.50000 AFIX 0 C4 1 0.553898 0.491805 0.163611 11.00000 0.04711 0.04504 = 0.03297 0.00427 -0.00068 0.00145 AFIX 43 H4 2 0.585483 0.533306 0.152595 11.00000 -1.20000 AFIX 0 C5 1 0.545475 0.439651 0.135349 11.00000 0.04708 0.05854 = 0.03755 -0.00171 -0.00018 0.00716 C6 1 0.570748 0.462697 0.089910 11.00000 0.07042 0.07060 = 0.04423 -0.00362 0.01052 0.01023 C7 1 0.580086 0.545812 0.069402 11.00000 0.11118 0.07566 = 0.06158 0.00544 0.03419 0.00549 AFIX 43 H7 2 0.569673 0.589316 0.085385 11.00000 -1.20000 AFIX 0 C8 1 0.604548 0.564477 0.025740 11.00000 0.16324 0.08372 = 0.07094 0.00257 0.05406 0.00996 AFIX 43 H8 2 0.611634 0.620144 0.012352 11.00000 -1.20000 AFIX 0 C9 1 0.618413 0.501769 0.002074 11.00000 0.16464 0.09440 = 0.06501 -0.00118 0.05419 0.01659 AFIX 43 H9 2 0.635678 0.515530 -0.027395 11.00000 -1.20000 AFIX 0 C10 1 0.608357 0.421320 0.019238 11.00000 0.15938 0.08356 = 0.06214 -0.01062 0.04395 0.01490 AFIX 43 H10 2 0.617657 0.380080 0.001947 11.00000 -1.20000 AFIX 0 C11 1 0.583517 0.399865 0.063806 11.00000 0.10271 0.07395 = 0.04955 -0.01145 0.02022 0.01812 C12 1 0.572598 0.317992 0.083417 11.00000 0.10231 0.07941 = 0.05374 -0.01819 0.01821 0.00599 AFIX 43 H12 2 0.583696 0.275487 0.066804 11.00000 -1.20000 AFIX 0 C13 1 0.546800 0.296926 0.125201 11.00000 0.07543 0.06240 = 0.05104 -0.01850 0.00511 0.00238 AFIX 43 H13 2 0.539133 0.240877 0.136856 11.00000 -1.20000 AFIX 0 C14 1 0.530965 0.357821 0.151979 11.00000 0.05184 0.05611 = 0.03872 -0.00792 -0.00345 0.00626 RESI 5 P1 6 0.011264 0.836511 0.190299 11.00000 0.04784 0.03298 = 0.04249 0.00787 0.00014 -0.00288 O1 4 0.110230 0.825106 0.183760 11.00000 0.04972 0.03840 = 0.04814 0.01159 -0.00133 -0.00591 O2 4 -0.005222 0.760674 0.225206 11.00000 0.04621 0.04142 = 0.04518 0.01449 -0.00030 -0.00117 O3 4 -0.046865 0.850671 0.147272 11.00000 0.05112 0.03881 = 0.04467 0.01206 -0.00107 -0.00198 O4 4 -0.132022 1.084030 0.073849 11.00000 0.07210 0.04594 = 0.05170 0.01448 -0.00005 0.00871 N1 3 -0.066792 1.008354 0.162378 11.00000 0.06948 0.03828 = 0.05354 0.01289 0.00126 0.00720 C1 1 -0.036007 0.939999 0.206225 11.00000 0.08287 0.03745 = 0.04557 0.01033 0.00356 0.00397 C2 1 0.037060 0.956026 0.232327 11.00000 0.11770 0.03546 = 0.06624 0.00275 -0.01965 0.00275 AFIX 137 H2A 2 0.008794 1.002909 0.246626 11.00000 -1.50000 H2B 2 0.081518 0.973299 0.212360 11.00000 -1.50000 H2C 2 0.068207 0.902254 0.254905 11.00000 -1.50000 AFIX 0 C3 1 -0.118343 0.941464 0.232901 11.00000 0.10687 0.05904 = 0.05138 0.00145 0.02008 0.01047 AFIX 137 H3A 2 -0.150188 1.001806 0.233779 11.00000 -1.50000 H3B 2 -0.098517 0.905068 0.263065 11.00000 -1.50000 H3C 2 -0.159807 0.918468 0.219187 11.00000 -1.50000 AFIX 0 C4 1 -0.082081 1.089167 0.161995 11.00000 0.11140 0.04519 = 0.06309 0.00968 -0.00982 -0.00328 AFIX 43 H4 2 -0.069304 1.100642 0.189182 11.00000 -1.20000 AFIX 0 C5 1 -0.116625 1.164848 0.124774 11.00000 0.11327 0.04511 = 0.07107 0.01246 -0.00985 -0.00096 C6 1 -0.135765 1.253108 0.132840 11.00000 0.09766 0.06034 = 0.11134 0.00066 -0.00867 -0.00941 C7 1 -0.120911 1.266598 0.175024 11.00000 0.09445 0.05596 = 0.12067 -0.00224 -0.01727 -0.00888 AFIX 43 H7 2 -0.097416 1.218003 0.199845 11.00000 -1.20000 AFIX 0 C8 1 -0.140744 1.349981 0.179454 11.00000 0.12742 0.06033 = 0.15423 -0.00613 -0.03944 -0.00746 AFIX 43 H8 2 -0.131334 1.358764 0.207723 11.00000 -1.20000 AFIX 0 C9 1 -0.174552 1.422905 0.143528 11.00000 0.13374 0.05874 = 0.15731 -0.00447 -0.03565 -0.00223 AFIX 43 H9 2 -0.186583 1.480456 0.147189 11.00000 -1.20000 AFIX 0 C10 1 -0.190171 1.410206 0.102786 11.00000 0.12116 0.05807 = 0.14891 -0.00083 -0.02617 -0.00286 AFIX 43 H10 2 -0.215333 1.459586 0.078535 11.00000 -1.20000 AFIX 0 C11 1 -0.169968 1.327069 0.096486 11.00000 0.10677 0.05554 = 0.11663 0.00919 -0.00629 -0.00993 C12 1 -0.180728 1.313132 0.054209 11.00000 0.19910 0.05317 = 0.09810 0.02311 -0.03091 -0.00079 AFIX 43 H12 2 -0.195860 1.362466 0.029311 11.00000 -1.20000 AFIX 0 C13 1 -0.170658 1.233889 0.047508 11.00000 0.09815 0.05156 = 0.06222 0.02076 0.00196 0.01422 AFIX 43 H13 2 -0.185787 1.228860 0.019091 11.00000 -1.20000 AFIX 0 C14 1 -0.136667 1.155925 0.083671 11.00000 0.07486 0.04037 = 0.06138 0.01407 0.00240 0.00786 RESI 6 P1 6 0.546018 0.243626 0.339812 11.00000 0.04561 0.03259 = 0.03203 0.00107 -0.00870 -0.00212 O1 4 0.482129 0.297155 0.366704 11.00000 0.04628 0.03521 = 0.03105 0.00071 -0.00822 -0.00459 O2 4 0.528113 0.284867 0.290306 11.00000 0.05631 0.03163 = 0.03364 0.00172 -0.00893 0.00424 O3 4 0.546678 0.147679 0.350044 11.00000 0.04810 0.03390 = 0.03979 0.00185 -0.01065 -0.00334 O4 4 0.710874 -0.017089 0.443714 11.00000 0.04476 0.03204 = 0.04427 -0.00032 -0.01305 -0.00450 N1 3 0.690241 0.155130 0.396693 11.00000 0.04232 0.03262 = 0.03422 -0.00094 -0.00055 -0.00688 C1 1 0.663608 0.234482 0.358291 11.00000 0.04253 0.03740 = 0.03467 0.00465 -0.00240 -0.00243 C2 1 0.664498 0.318923 0.370618 11.00000 0.04991 0.03724 = 0.04658 -0.00235 -0.00721 -0.00960 AFIX 137 H2A 2 0.631032 0.323678 0.397081 11.00000 -1.50000 H2B 2 0.635214 0.369785 0.346078 11.00000 -1.50000 H2C 2 0.727813 0.316991 0.376534 11.00000 -1.50000 AFIX 0 C3 1 0.729685 0.216761 0.323351 11.00000 0.04291 0.04497 = 0.04533 0.00159 0.00090 -0.00683 AFIX 137 H3A 2 0.792388 0.202551 0.335892 11.00000 -1.50000 H3B 2 0.716516 0.268902 0.298389 11.00000 -1.50000 H3C 2 0.723013 0.167335 0.313108 11.00000 -1.50000 AFIX 0 C4 1 0.751966 0.148501 0.426414 11.00000 0.03771 0.03387 = 0.03900 -0.00438 -0.00339 -0.00481 AFIX 43 H4 2 0.774826 0.197065 0.422951 11.00000 -1.20000 AFIX 0 C5 1 0.789514 0.076514 0.463767 11.00000 0.03675 0.03317 = 0.03348 -0.00232 -0.00228 -0.00347 C6 1 0.855094 0.083310 0.495873 11.00000 0.03771 0.03993 = 0.03481 -0.00707 -0.00073 -0.00526 C7 1 0.876798 0.161018 0.493967 11.00000 0.04499 0.04358 = 0.05046 -0.00738 -0.00713 -0.00520 AFIX 43 H7 2 0.847246 0.212231 0.471403 11.00000 -1.20000 AFIX 0 C8 1 0.939983 0.164644 0.524086 11.00000 0.05475 0.04767 = 0.05779 -0.01736 -0.01045 -0.00903 AFIX 43 H8 2 0.952565 0.218215 0.522415 11.00000 -1.20000 AFIX 0 C9 1 0.986267 0.088348 0.557604 11.00000 0.05285 0.05767 = 0.05340 -0.01398 -0.01170 -0.01032 AFIX 43 H9 2 1.031027 0.090026 0.577936 11.00000 -1.20000 AFIX 0 C10 1 0.965786 0.014055 0.560074 11.00000 0.04135 0.04997 = 0.04327 -0.00654 -0.00708 0.00007 AFIX 43 H10 2 0.996321 -0.036886 0.582584 11.00000 -1.20000 AFIX 0 C11 1 0.900306 0.009397 0.530252 11.00000 0.04145 0.04301 = 0.03272 -0.00293 -0.00302 -0.00048 C12 1 0.878028 -0.070814 0.533770 11.00000 0.04554 0.04184 = 0.03463 -0.00063 -0.00553 -0.00055 AFIX 43 H12 2 0.907172 -0.120632 0.557165 11.00000 -1.20000 AFIX 0 C13 1 0.816786 -0.077260 0.504716 11.00000 0.03803 0.03362 = 0.04162 0.00059 -0.00350 -0.00199 AFIX 43 H13 2 0.804963 -0.131598 0.507807 11.00000 -1.20000 AFIX 0 C14 1 0.769220 -0.002900 0.469145 11.00000 0.03662 0.03475 = 0.03702 -0.00375 -0.00152 -0.00067 RESI 0 HKLF 4 REM 0709 in P-1 REM R1 = 0.0524 for 22045 Fo > 4sig(Fo) and 0.0601 for all 25791 data REM 1605 parameters refined using 2223 restraints END WGHT 0.0993 7.4071 REM Highest difference peak 2.980, deepest hole -0.880, 1-sigma level 0.156 Q1 1 0.0349 0.6406 0.2791 11.00000 0.05 2.34 Q2 1 0.4105 0.4103 0.3397 11.00000 0.05 2.20 Q3 1 0.2585 0.7384 0.2387 11.00000 0.05 2.05 Q4 1 0.4754 0.4124 0.2463 11.00000 0.05 1.96 Q5 1 0.3776 0.4251 0.2544 11.00000 0.05 1.95 Q6 1 0.4578 0.3790 0.2200 11.00000 0.05 1.89 Q7 1 0.4381 0.4420 0.3631 11.00000 0.05 1.85 Q8 1 0.3111 0.7343 0.2156 11.00000 0.05 1.83 Q9 1 0.2299 0.7556 0.2291 11.00000 0.05 1.78 Q10 1 0.0472 0.5897 0.2539 11.00000 0.05 1.69 Q11 1 0.0247 0.6035 0.2589 11.00000 0.05 1.66 Q12 1 0.3251 0.4213 0.3541 11.00000 0.05 1.63 Q13 1 0.3380 0.4541 0.3757 11.00000 0.05 1.55 Q14 1 0.2801 0.7044 0.1867 11.00000 0.05 1.49 Q15 1 0.3773 0.4367 0.3893 11.00000 0.05 1.44 Q16 1 0.2012 0.7133 0.2046 11.00000 0.05 1.31 Q17 1 0.6708 -0.0218 0.2870 11.00000 0.05 1.15 Q18 1 0.5824 0.0557 0.3914 11.00000 0.05 1.06 Q19 1 -0.0685 0.9410 0.0908 11.00000 0.05 1.05 Q20 1 0.5581 0.0873 0.3932 11.00000 0.05 1.04 Q21 1 0.1210 0.5357 0.1389 11.00000 0.05 1.03 Q22 1 0.2005 0.3235 0.4130 11.00000 0.05 1.01 Q23 1 0.0386 0.6500 0.3815 11.00000 0.05 0.99 Q24 1 -0.0611 0.4278 0.1890 11.00000 0.05 0.98 Q25 1 -0.0528 1.2471 0.1212 11.00000 0.05 0.97 Q26 1 0.1285 0.5879 0.1479 11.00000 0.05 0.94 Q27 1 -0.1021 0.9847 0.1418 11.00000 0.05 0.94 Q28 1 0.6033 0.5144 0.1887 11.00000 0.05 0.92 Q29 1 -0.0828 1.3198 0.0879 11.00000 0.05 0.89 Q30 1 -0.0264 1.2579 0.1595 11.00000 0.05 0.87 Q31 1 0.5608 0.5453 0.3064 11.00000 0.05 0.87 Q32 1 0.2443 0.2960 0.2947 11.00000 0.05 0.86 Q33 1 -0.1390 0.9542 0.1059 11.00000 0.05 0.85 Q34 1 0.3008 0.7053 0.0928 11.00000 0.05 0.85 Q35 1 0.5890 0.0891 0.4195 11.00000 0.05 0.84 Q36 1 0.6974 0.0536 0.3840 11.00000 0.05 0.83 Q37 1 -0.0413 0.9166 0.1124 11.00000 0.05 0.83 Q38 1 0.6948 0.0707 0.3984 11.00000 0.05 0.80 Q39 1 -0.0848 0.7079 0.1325 11.00000 0.05 0.77 Q40 1 -0.0583 1.1756 0.1206 11.00000 0.05 0.75 ; _shelx_res_checksum 94748 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co -0.09028(5) 0.97019(5) 0.11215(3) 0.0541(2) Uani 1 1 d . U . . . Co2 Co 0.63254(5) 0.06678(4) 0.39755(2) 0.03934(15) Uani 1 1 d . U . . . Gd1 Gd 0.25568(2) 0.73353(2) 0.21107(2) 0.04399(8) Uani 1 1 d . U . . . Gd2 Gd 0.07881(2) 0.61957(2) 0.26461(2) 0.03793(8) Uani 1 1 d . U . . . Gd3 Gd 0.37926(2) 0.43395(2) 0.35909(2) 0.03564(8) Uani 1 1 d . U . . . Gd4 Gd 0.42574(2) 0.40104(2) 0.24112(2) 0.03982(8) Uani 1 1 d . U . . . Na1 Na -0.1554(3) 0.7530(3) 0.23677(16) 0.0565(16) Uani 0.459(7) 1 d . U P A 1 O51 O -0.2518(6) 0.7787(6) 0.2792(4) 0.073(3) Uani 0.459(7) 1 d . U P A 1 O52 O -0.2502(7) 0.8595(9) 0.1851(4) 0.070(3) Uani 0.459(7) 1 d . U P A 1 Na1A Na -0.0997(4) 0.7139(4) 0.16365(18) 0.0779(17) Uani 0.541(7) 1 d . U P A -1 O51A O -0.1282(14) 0.6670(12) 0.1158(5) 0.151(6) Uani 0.541(7) 1 d . U P A -1 O52A O -0.2307(8) 0.8089(9) 0.1696(5) 0.104(4) Uani 0.541(7) 1 d . U P A -1 Na2A Na 0.6000(4) 0.0808(3) 0.29180(17) 0.0658(14) Uani 0.516(6) 1 d . U P B 1 O61A O 0.4815(9) 0.0827(9) 0.2899(4) 0.080(3) Uani 0.484(6) 1 d . U P B 1 O62A O 0.6377(13) -0.0304(9) 0.2702(5) 0.118(5) Uani 0.484(6) 1 d . U P B 1 O63A O 0.6700(12) 0.0979(13) 0.2601(5) 0.124(4) Uani 0.484(6) 1 d . U P B 1 Na2 Na 0.5096(4) 0.1952(3) 0.23607(18) 0.0689(16) Uani 0.484(6) 1 d . U P B -1 O61 O 0.4456(8) 0.1206(7) 0.2640(4) 0.076(3) Uani 0.516(6) 1 d . U P B -1 O62 O 0.4841(13) 0.1307(11) 0.1910(5) 0.133(5) Uani 0.516(6) 1 d . U P B -1 O63 O 0.6331(5) 0.1610(5) 0.2266(3) 0.055(2) Uani 0.516(6) 1 d . U P B -1 O21 O -0.2086(3) 0.9708(3) 0.12855(16) 0.0777(14) Uani 1 1 d . U . . . O22 O 0.7058(3) 0.0278(3) 0.35341(13) 0.0516(9) Uani 1 1 d . U . . . O31 O 0.2633(3) 0.8304(3) 0.25676(14) 0.0616(11) Uani 1 1 d . U . . . O32 O 0.0158(3) 0.5695(3) 0.20715(12) 0.0526(9) Uani 1 1 d . U . . . O33 O 0.4882(3) 0.5037(3) 0.37794(12) 0.0473(8) Uani 1 1 d . U . . . O34 O 0.3468(3) 0.2982(2) 0.22814(12) 0.0505(9) Uani 1 1 d . U . . . N1 N -0.1044(4) 0.9208(3) 0.06278(16) 0.0600(12) Uani 1 1 d . U . . . N2 N 0.0324(4) 0.9610(3) 0.08982(16) 0.0564(11) Uani 1 1 d . U . . . N3 N 0.5690(3) -0.0198(3) 0.39838(16) 0.0489(10) Uani 1 1 d . U . . . N4 N 0.5407(3) 0.1035(3) 0.43879(14) 0.0413(9) Uani 1 1 d . U . . . C1 C -0.1785(6) 0.9010(5) 0.0527(2) 0.0737(17) Uani 1 1 d . U . . . H1 H -0.2313 0.9165 0.0685 0.088 Uiso 1 1 calc R U . . . C2 C -0.1812(7) 0.8588(5) 0.0199(3) 0.084(2) Uani 1 1 d . U . . . H2 H -0.2348 0.8451 0.0136 0.101 Uiso 1 1 calc R U . . . C3 C -0.1066(7) 0.8372(5) -0.0030(3) 0.086(2) Uani 1 1 d . U . . . H3 H -0.1067 0.8074 -0.0253 0.103 Uiso 1 1 calc R U . . . C4 C -0.0299(6) 0.8595(4) 0.0066(2) 0.0722(17) Uani 1 1 d . U . . . H4 H 0.0225 0.8460 -0.0097 0.087 Uiso 1 1 calc R U . . . C5 C -0.0291(5) 0.9016(4) 0.0401(2) 0.0596(13) Uani 1 1 d . U . . . C6 C 0.0467(4) 0.9276(4) 0.0546(2) 0.0567(13) Uani 1 1 d . U . . . C7 C 0.1283(5) 0.9189(4) 0.0333(2) 0.0712(17) Uani 1 1 d . U . . . H7 H 0.1363 0.8972 0.0077 0.085 Uiso 1 1 calc R U . . . C8 C 0.1966(5) 0.9428(5) 0.0506(3) 0.0757(18) Uani 1 1 d . U . . . H8 H 0.2534 0.9358 0.0374 0.091 Uiso 1 1 calc R U . . . C9 C 0.1825(5) 0.9759(5) 0.0860(3) 0.0752(18) Uani 1 1 d . U . . . H9 H 0.2293 0.9926 0.0980 0.090 Uiso 1 1 calc R U . . . C10 C 0.0981(5) 0.9859(4) 0.1056(2) 0.0664(16) Uani 1 1 d . U . . . H10 H 0.0879 1.0106 0.1302 0.080 Uiso 1 1 calc R U . . . C11 C 0.5978(4) -0.0886(4) 0.3805(2) 0.0572(14) Uani 1 1 d . U . . . H11 H 0.6540 -0.0984 0.3668 0.069 Uiso 1 1 calc R U . . . C12 C 0.5454(5) -0.1458(4) 0.3821(3) 0.0694(16) Uani 1 1 d . U . . . H12 H 0.5668 -0.1951 0.3702 0.083 Uiso 1 1 calc R U . . . C13 C 0.4648(5) -0.1304(4) 0.4006(2) 0.0655(15) Uani 1 1 d . U . . . H13 H 0.4280 -0.1675 0.4005 0.079 Uiso 1 1 calc R U . . . C14 C 0.4347(4) -0.0601(4) 0.4201(2) 0.0553(13) Uani 1 1 d . U . . . H14 H 0.3781 -0.0494 0.4334 0.066 Uiso 1 1 calc R U . . . C15 C 0.4901(4) -0.0060(3) 0.41937(17) 0.0465(11) Uani 1 1 d . U . . . C16 C 0.4746(4) 0.0637(3) 0.44238(16) 0.0441(11) Uani 1 1 d . U . . . C17 C 0.4019(4) 0.0847(4) 0.46754(18) 0.0508(12) Uani 1 1 d . U . . . H17 H 0.3566 0.0556 0.4698 0.061 Uiso 1 1 calc R U . . . C18 C 0.3956(4) 0.1490(4) 0.48957(18) 0.0520(12) Uani 1 1 d . U . . . H18 H 0.3457 0.1646 0.5071 0.062 Uiso 1 1 calc R U . . . C19 C 0.4627(4) 0.1902(4) 0.48586(17) 0.0496(12) Uani 1 1 d . U . . . H19 H 0.4599 0.2346 0.5007 0.059 Uiso 1 1 calc R U . . . C20 C 0.5338(4) 0.1653(3) 0.46011(17) 0.0449(11) Uani 1 1 d . U . . . H20 H 0.5800 0.1935 0.4574 0.054 Uiso 1 1 calc R U . . . C21 C -0.2833(7) 1.0487(7) 0.1206(4) 0.125(4) Uani 1 1 d . U . . . H21A H -0.2766 1.0827 0.1413 0.188 Uiso 1 1 calc R U . . . H21B H -0.3405 1.0338 0.1249 0.188 Uiso 1 1 calc R U . . . H21C H -0.2845 1.0835 0.0903 0.188 Uiso 1 1 calc R U . . . C22 C 0.8006(4) -0.0141(4) 0.3630(2) 0.0558(14) Uani 1 1 d . U . . . H22A H 0.8277 0.0222 0.3758 0.084 Uiso 1 1 calc R U . . . H22B H 0.8293 -0.0225 0.3357 0.084 Uiso 1 1 calc R U . . . H22C H 0.8106 -0.0712 0.3842 0.084 Uiso 1 1 calc R U . . . C31 C 0.2764(7) 0.9148(5) 0.2490(3) 0.091(3) Uani 1 1 d . U . . . H31A H 0.2781 0.9388 0.2172 0.137 Uiso 1 1 calc R U . . . H31B H 0.3343 0.9093 0.2643 0.137 Uiso 1 1 calc R U . . . H31C H 0.2259 0.9540 0.2603 0.137 Uiso 1 1 calc R U . . . C32 C -0.0224(6) 0.4979(6) 0.2198(3) 0.079(2) Uani 1 1 d . U . . . H32A H 0.0220 0.4477 0.2398 0.118 Uiso 1 1 calc R U . . . H32B H -0.0369 0.4812 0.1934 0.118 Uiso 1 1 calc R U . . . H32C H -0.0784 0.5160 0.2348 0.118 Uiso 1 1 calc R U . . . C33 C 0.4676(5) 0.5620(4) 0.4070(2) 0.0622(16) Uani 1 1 d . U . . . H33A H 0.5203 0.5824 0.4105 0.093 Uiso 1 1 calc R U . . . H33B H 0.4543 0.5306 0.4359 0.093 Uiso 1 1 calc R U . . . H33C H 0.4144 0.6124 0.3941 0.093 Uiso 1 1 calc R U . . . C34 C 0.3152(5) 0.3041(6) 0.1835(2) 0.0728(19) Uani 1 1 d . U . . . H34A H 0.2713 0.3621 0.1711 0.109 Uiso 1 1 calc R U . . . H34B H 0.2855 0.2589 0.1842 0.109 Uiso 1 1 calc R U . . . H34C H 0.3674 0.2954 0.1652 0.109 Uiso 1 1 calc R U . . . P1_1 P 0.22311(9) 0.56520(9) 0.17469(4) 0.0411(3) Uani 1 1 d . U . . . O1_1 O 0.1854(2) 0.6243(2) 0.20610(11) 0.0413(7) Uani 1 1 d . U . . . C1_1 C 0.2383(4) 0.6396(4) 0.12306(17) 0.0479(12) Uani 1 1 d . U . . . N1_1 N 0.2879(3) 0.6978(3) 0.13589(14) 0.0470(10) Uani 1 1 d . U . . . O2_1 O 0.1541(3) 0.5230(3) 0.16374(12) 0.0497(9) Uani 1 1 d . U . . . C2_1 C 0.1453(4) 0.6982(4) 0.10054(18) 0.0550(14) Uani 1 1 d . U . . . H2A_1 H 0.1145 0.7360 0.1192 0.082 Uiso 1 1 calc R U . . . H2B_1 H 0.1079 0.6618 0.0960 0.082 Uiso 1 1 calc R U . . . H2C_1 H 0.1539 0.7346 0.0719 0.082 Uiso 1 1 calc R U . . . O3_1 O 0.3159(3) 0.5011(2) 0.19233(11) 0.0453(8) Uani 1 1 d . U . . . C3_1 C 0.2891(5) 0.5831(4) 0.09274(18) 0.0574(14) Uani 1 1 d . U . . . H3A_1 H 0.2615 0.5367 0.0929 0.086 Uiso 1 1 calc R U . . . H3B_1 H 0.3536 0.5568 0.1035 0.086 Uiso 1 1 calc R U . . . H3C_1 H 0.2845 0.6200 0.0626 0.086 Uiso 1 1 calc R U . . . O4_1 O 0.3246(3) 0.8257(3) 0.17106(16) 0.0675(11) Uani 1 1 d . U . . . C4_1 C 0.3382(4) 0.7288(4) 0.1061(2) 0.0562(13) Uani 1 1 d . U . . . H4_1 H 0.3432 0.7063 0.0808 0.067 Uiso 1 1 calc R U . . . C5_1 C 0.3863(4) 0.7903(4) 0.1053(2) 0.0627(14) Uani 1 1 d . U . . . C6_1 C 0.4429(5) 0.8108(4) 0.0681(3) 0.0728(17) Uani 1 1 d . U . . . C7_1 C 0.4537(6) 0.7719(6) 0.0319(3) 0.090(2) Uani 1 1 d . U . . . H7_1 H 0.4245 0.7290 0.0311 0.108 Uiso 1 1 calc R U . . . C8_1 C 0.5065(7) 0.7962(6) -0.0024(4) 0.101(3) Uani 1 1 d . U . . . H8_1 H 0.5113 0.7704 -0.0266 0.121 Uiso 1 1 calc R U . . . C9_1 C 0.5527(7) 0.8574(6) -0.0023(4) 0.102(3) Uani 1 1 d . U . . . H9_1 H 0.5907 0.8712 -0.0253 0.122 Uiso 1 1 calc R U . . . C10_1 C 0.5422(7) 0.8963(6) 0.0309(4) 0.101(3) Uani 1 1 d . U . . . H10_1 H 0.5731 0.9382 0.0312 0.121 Uiso 1 1 calc R U . . . C11_1 C 0.4852(6) 0.8762(5) 0.0663(3) 0.084(2) Uani 1 1 d . U . . . C12_1 C 0.4706(7) 0.9213(6) 0.0983(3) 0.095(2) Uani 1 1 d . U . . . H12_1 H 0.4985 0.9662 0.0964 0.114 Uiso 1 1 calc R U . . . C13_1 C 0.4170(6) 0.9047(6) 0.1335(3) 0.089(2) Uani 1 1 d . U . . . H13_1 H 0.4079 0.9383 0.1547 0.107 Uiso 1 1 calc R U . . . C14_1 C 0.3758(5) 0.8361(4) 0.1372(2) 0.0654(15) Uani 1 1 d . U . . . P1_2 P 0.22449(9) 0.66530(8) 0.32878(4) 0.0391(3) Uani 1 1 d . U . . . O1_2 O 0.1864(2) 0.6874(2) 0.27997(11) 0.0427(8) Uani 1 1 d . U . . . O2_2 O 0.2699(3) 0.7311(2) 0.33569(12) 0.0461(8) Uani 1 1 d . U . . . O3_2 O 0.2823(2) 0.5706(2) 0.34405(12) 0.0443(8) Uani 1 1 d . U . . . O4_2 O -0.0652(3) 0.6216(3) 0.28433(12) 0.0514(9) Uani 1 1 d . U . . . N1_2 N 0.0685(3) 0.6273(3) 0.34363(14) 0.0389(8) Uani 1 1 d . U . . . C1_2 C 0.1221(4) 0.6771(3) 0.36034(17) 0.0421(10) Uani 1 1 d . U . . . C2_2 C 0.0628(4) 0.7734(4) 0.3486(2) 0.0502(12) Uani 1 1 d . U . . . H2A_2 H 0.0455 0.7934 0.3168 0.075 Uiso 1 1 calc R U . . . H2B_2 H 0.0975 0.8093 0.3566 0.075 Uiso 1 1 calc R U . . . H2C_2 H 0.0075 0.7791 0.3649 0.075 Uiso 1 1 calc R U . . . C3_2 C 0.1525(4) 0.6441(4) 0.40982(18) 0.0502(12) Uani 1 1 d . U . . . H3A_2 H 0.0995 0.6604 0.4270 0.075 Uiso 1 1 calc R U . . . H3B_2 H 0.1984 0.6706 0.4164 0.075 Uiso 1 1 calc R U . . . H3C_2 H 0.1789 0.5802 0.4177 0.075 Uiso 1 1 calc R U . . . C4_2 C 0.0213(3) 0.5889(3) 0.37185(15) 0.0341(9) Uani 1 1 d . U . . . H4_2 H 0.0338 0.5848 0.4021 0.041 Uiso 1 1 calc R U . . . C5_2 C -0.0485(3) 0.5514(3) 0.36192(17) 0.0394(10) Uani 1 1 d . U . . . C6_2 C -0.0836(3) 0.5002(3) 0.39894(16) 0.0374(10) Uani 1 1 d . U . . . C7_2 C -0.0395(4) 0.4675(3) 0.44205(17) 0.0436(11) Uani 1 1 d . U . . . H7_2 H 0.0170 0.4772 0.4474 0.052 Uiso 1 1 calc R U . . . C8_2 C -0.0765(4) 0.4223(4) 0.47624(18) 0.0485(12) Uani 1 1 d . U . . . H8_2 H -0.0461 0.4027 0.5050 0.058 Uiso 1 1 calc R U . . . C9_2 C -0.1581(4) 0.4044(3) 0.46958(18) 0.0479(11) Uani 1 1 d . U . . . H9_2 H -0.1828 0.3726 0.4935 0.058 Uiso 1 1 calc R U . . . C10_2 C -0.2016(4) 0.4330(3) 0.42870(19) 0.0477(11) Uani 1 1 d . U . . . H10_2 H -0.2574 0.4214 0.4242 0.057 Uiso 1 1 calc R U . . . C11_2 C -0.1653(4) 0.4803(3) 0.39212(17) 0.0438(11) Uani 1 1 d . U . . . C12_2 C -0.2129(4) 0.5119(4) 0.34950(19) 0.0540(13) Uani 1 1 d . U . . . H12_2 H -0.2693 0.5011 0.3453 0.065 Uiso 1 1 calc R U . . . C13_2 C -0.1780(4) 0.5582(4) 0.31431(19) 0.0549(14) Uani 1 1 d . U . . . H13_2 H -0.2101 0.5777 0.2860 0.066 Uiso 1 1 calc R U . . . C14_2 C -0.0941(4) 0.5772(3) 0.31982(17) 0.0426(10) Uani 1 1 d . U . . . P1_3 P 0.21968(9) 0.38811(8) 0.30088(4) 0.0376(3) Uani 1 1 d . U . . . O1_3 O 0.3174(2) 0.3974(2) 0.29865(10) 0.0393(7) Uani 1 1 d . U . . . O2_3 O 0.2036(3) 0.3354(2) 0.27007(11) 0.0462(8) Uani 1 1 d . U . . . O3_3 O 0.1476(2) 0.4770(2) 0.29406(11) 0.0408(7) Uani 1 1 d . U . . . O4_3 O 0.3744(3) 0.4219(3) 0.43120(11) 0.0466(8) Uani 1 1 d . U . . . N1_3 N 0.2554(3) 0.3633(2) 0.38876(12) 0.0363(8) Uani 1 1 d . U . . . C1_3 C 0.2160(4) 0.3235(3) 0.35780(15) 0.0381(10) Uani 1 1 d . U . . . C2_3 C 0.2767(4) 0.2297(3) 0.36382(17) 0.0430(11) Uani 1 1 d . U . . . H2A_3 H 0.3405 0.2290 0.3608 0.065 Uiso 1 1 calc R U . . . H2B_3 H 0.2579 0.2050 0.3413 0.065 Uiso 1 1 calc R U . . . H2C_3 H 0.2710 0.1945 0.3933 0.065 Uiso 1 1 calc R U . . . C3_3 C 0.1161(4) 0.3252(4) 0.36388(16) 0.0437(11) Uani 1 1 d . U . . . H3A_3 H 0.1131 0.2818 0.3911 0.066 Uiso 1 1 calc R U . . . H3B_3 H 0.0920 0.3112 0.3386 0.066 Uiso 1 1 calc R U . . . H3C_3 H 0.0796 0.3836 0.3658 0.066 Uiso 1 1 calc R U . . . C4_3 C 0.2281(3) 0.3480(3) 0.42864(15) 0.0369(10) Uani 1 1 d . U . . . H4_3 H 0.1807 0.3213 0.4325 0.044 Uiso 1 1 calc R U . . . C5_3 C 0.2596(3) 0.3659(3) 0.46800(16) 0.0380(10) Uani 1 1 d . U . . . C6_3 C 0.2238(3) 0.3366(3) 0.50986(15) 0.0363(9) Uani 1 1 d . U . . . C7_3 C 0.1530(3) 0.2975(3) 0.51524(16) 0.0397(10) Uani 1 1 d . U . . . H7_3 H 0.1234 0.2931 0.4897 0.048 Uiso 1 1 calc R U . . . C8_3 C 0.1250(4) 0.2652(4) 0.55652(17) 0.0458(11) Uani 1 1 d . U . . . H8_3 H 0.0773 0.2389 0.5586 0.055 Uiso 1 1 calc R U . . . C9_3 C 0.1659(4) 0.2707(3) 0.59497(17) 0.0444(11) Uani 1 1 d . U . . . H9_3 H 0.1475 0.2473 0.6232 0.053 Uiso 1 1 calc R U . . . C10_3 C 0.2334(4) 0.3106(3) 0.59124(16) 0.0421(11) Uani 1 1 d . U . . . H10_3 H 0.2607 0.3162 0.6171 0.051 Uiso 1 1 calc R U . . . C11_3 C 0.2626(3) 0.3436(3) 0.54948(16) 0.0378(10) Uani 1 1 d . U . . . C12_3 C 0.3327(4) 0.3852(3) 0.54630(17) 0.0428(11) Uani 1 1 d . U . . . H12_3 H 0.3562 0.3938 0.5723 0.051 Uiso 1 1 calc R U . . . C13_3 C 0.3663(4) 0.4126(4) 0.50726(17) 0.0453(11) Uani 1 1 d . U . . . H13_3 H 0.4129 0.4399 0.5064 0.054 Uiso 1 1 calc R U . . . C14_3 C 0.3331(3) 0.4012(3) 0.46722(16) 0.0377(10) Uani 1 1 d . U . . . P1_4 P 0.47387(9) 0.56850(9) 0.26890(4) 0.0420(3) Uani 1 1 d . U . . . O1_4 O 0.4520(2) 0.4821(2) 0.28949(11) 0.0398(7) Uani 1 1 d . U . . . O2_4 O 0.5204(3) 0.5942(3) 0.30300(13) 0.0543(9) Uani 1 1 d . U . . . O3_4 O 0.3905(3) 0.6376(2) 0.24354(12) 0.0481(8) Uani 1 1 d . U . . . O4_4 O 0.5066(3) 0.3319(3) 0.19201(12) 0.0535(9) Uani 1 1 d . U . . . N1_4 N 0.5244(3) 0.4909(3) 0.20271(14) 0.0443(9) Uani 1 1 d . U . . . C1_4 C 0.5575(4) 0.5426(4) 0.22868(17) 0.0474(11) Uani 1 1 d . U . . . C2_4 C 0.6495(4) 0.4829(4) 0.25287(19) 0.0559(14) Uani 1 1 d . U . . . H2A_4 H 0.6425 0.4269 0.2694 0.084 Uiso 1 1 calc R U . . . H2B_4 H 0.6696 0.5112 0.2733 0.084 Uiso 1 1 calc R U . . . H2C_4 H 0.6952 0.4726 0.2313 0.084 Uiso 1 1 calc R U . . . C3_4 C 0.5691(5) 0.6289(4) 0.2001(2) 0.0608(15) Uani 1 1 d . U . . . H3A_4 H 0.6284 0.6166 0.1872 0.091 Uiso 1 1 calc R U . . . H3B_4 H 0.5663 0.6694 0.2186 0.091 Uiso 1 1 calc R U . . . H3C_4 H 0.5200 0.6554 0.1764 0.091 Uiso 1 1 calc R U . . . C4_4 C 0.5539(4) 0.4918(4) 0.16361(17) 0.0478(12) Uani 1 1 d . U . . . H4_4 H 0.5855 0.5333 0.1526 0.057 Uiso 1 1 calc R U . . . C5_4 C 0.5455(4) 0.4397(4) 0.13535(18) 0.0549(13) Uani 1 1 d . U . . . C6_4 C 0.5707(5) 0.4627(5) 0.0899(2) 0.0709(17) Uani 1 1 d . U . . . C7_4 C 0.5801(7) 0.5458(6) 0.0694(3) 0.095(3) Uani 1 1 d . U . . . H7_4 H 0.5697 0.5893 0.0854 0.114 Uiso 1 1 calc R U . . . C8_4 C 0.6045(9) 0.5645(7) 0.0257(3) 0.121(4) Uani 1 1 d . U . . . H8_4 H 0.6116 0.6201 0.0124 0.145 Uiso 1 1 calc R U . . . C9_4 C 0.6184(9) 0.5018(7) 0.0021(3) 0.124(4) Uani 1 1 d . U . . . H9_4 H 0.6357 0.5155 -0.0274 0.149 Uiso 1 1 calc R U . . . C10_4 C 0.6084(8) 0.4213(6) 0.0192(3) 0.115(3) Uani 1 1 d . U . . . H10_4 H 0.6177 0.3801 0.0019 0.138 Uiso 1 1 calc R U . . . C11_4 C 0.5835(6) 0.3999(5) 0.0638(2) 0.086(2) Uani 1 1 d . U . . . C12_4 C 0.5726(6) 0.3180(6) 0.0834(2) 0.086(2) Uani 1 1 d . U . . . H12_4 H 0.5837 0.2755 0.0668 0.103 Uiso 1 1 calc R U . . . C13_4 C 0.5468(5) 0.2969(5) 0.1252(2) 0.0674(17) Uani 1 1 d . U . . . H13_4 H 0.5391 0.2409 0.1369 0.081 Uiso 1 1 calc R U . . . C14_4 C 0.5310(4) 0.3578(4) 0.15198(18) 0.0547(13) Uani 1 1 d . U . . . P1_5 P 0.01126(10) 0.83651(9) 0.19030(5) 0.0464(3) Uani 1 1 d . U . . . O1_5 O 0.1102(3) 0.8251(2) 0.18376(12) 0.0513(9) Uani 1 1 d . U . . . O2_5 O -0.0052(3) 0.7607(2) 0.22521(12) 0.0517(9) Uani 1 1 d . U . . . O3_5 O -0.0469(3) 0.8507(2) 0.14727(12) 0.0517(9) Uani 1 1 d . U . . . O4_5 O -0.1320(3) 1.0840(3) 0.07385(14) 0.0675(12) Uani 1 1 d . U . . . N1_5 N -0.0668(4) 1.0084(3) 0.16238(17) 0.0636(13) Uani 1 1 d . U . . . C1_5 C -0.0360(5) 0.9400(4) 0.2062(2) 0.0641(15) Uani 1 1 d . U . . . C2_5 C 0.0371(6) 0.9560(4) 0.2323(3) 0.082(2) Uani 1 1 d . U . . . H2A_5 H 0.0088 1.0029 0.2466 0.123 Uiso 1 1 calc R U . . . H2B_5 H 0.0815 0.9733 0.2124 0.123 Uiso 1 1 calc R U . . . H2C_5 H 0.0682 0.9023 0.2549 0.123 Uiso 1 1 calc R U . . . C3_5 C -0.1183(6) 0.9415(5) 0.2329(2) 0.083(2) Uani 1 1 d . U . . . H3A_5 H -0.1502 1.0018 0.2338 0.125 Uiso 1 1 calc R U . . . H3B_5 H -0.0985 0.9051 0.2631 0.125 Uiso 1 1 calc R U . . . H3C_5 H -0.1598 0.9185 0.2192 0.125 Uiso 1 1 calc R U . . . C4_5 C -0.0821(6) 1.0892(5) 0.1620(3) 0.082(2) Uani 1 1 d . U . . . H4_5 H -0.0693 1.1006 0.1892 0.099 Uiso 1 1 calc R U . . . C5_5 C -0.1166(7) 1.1648(5) 0.1248(3) 0.087(2) Uani 1 1 d . U . . . C6_5 C -0.1358(7) 1.2531(6) 0.1328(4) 0.097(2) Uani 1 1 d . U . . . C7_5 C -0.1209(7) 1.2666(6) 0.1750(4) 0.097(2) Uani 1 1 d . U . . . H7_5 H -0.0974 1.2180 0.1998 0.117 Uiso 1 1 calc R U . . . C8_5 C -0.1407(8) 1.3500(6) 0.1795(5) 0.122(4) Uani 1 1 d . U . . . H8_5 H -0.1313 1.3588 0.2077 0.147 Uiso 1 1 calc R U . . . C9_5 C -0.1746(9) 1.4229(7) 0.1435(5) 0.127(4) Uani 1 1 d . U . . . H9_5 H -0.1866 1.4805 0.1472 0.152 Uiso 1 1 calc R U . . . C10_5 C -0.1902(8) 1.4102(6) 0.1028(5) 0.119(3) Uani 1 1 d . U . . . H10_5 H -0.2153 1.4596 0.0785 0.143 Uiso 1 1 calc R U . . . C11_5 C -0.1700(7) 1.3271(6) 0.0965(4) 0.102(3) Uani 1 1 d . U . . . C12_5 C -0.1807(10) 1.3131(6) 0.0542(4) 0.133(4) Uani 1 1 d . U . . . H12_5 H -0.1959 1.3625 0.0293 0.159 Uiso 1 1 calc R U . . . C13_5 C -0.1707(6) 1.2339(5) 0.0475(3) 0.085(2) Uani 1 1 d . U . . . H13_5 H -0.1858 1.2289 0.0191 0.103 Uiso 1 1 calc R U . . . C14_5 C -0.1367(5) 1.1559(4) 0.0837(2) 0.0695(17) Uani 1 1 d . U . . . P1_6 P 0.54602(9) 0.24363(8) 0.33981(4) 0.0406(3) Uani 1 1 d . U . . . O1_6 O 0.4821(2) 0.2972(2) 0.36670(11) 0.0409(7) Uani 1 1 d . U . . . O2_6 O 0.5281(3) 0.2849(2) 0.29031(11) 0.0463(8) Uani 1 1 d . U . . . O3_6 O 0.5467(2) 0.1477(2) 0.35004(11) 0.0447(8) Uani 1 1 d . U . . . O4_6 O 0.7109(2) -0.0171(2) 0.44371(12) 0.0436(8) Uani 1 1 d . U . . . N1_6 N 0.6902(3) 0.1551(3) 0.39669(13) 0.0388(8) Uani 1 1 d . U . . . C1_6 C 0.6636(4) 0.2345(3) 0.35829(16) 0.0429(11) Uani 1 1 d . U . . . C2_6 C 0.6645(4) 0.3189(3) 0.37062(18) 0.0469(12) Uani 1 1 d . U . . . H2A_6 H 0.6310 0.3237 0.3971 0.070 Uiso 1 1 calc R U . . . H2B_6 H 0.6352 0.3698 0.3461 0.070 Uiso 1 1 calc R U . . . H2C_6 H 0.7278 0.3170 0.3765 0.070 Uiso 1 1 calc R U . . . C3_6 C 0.7297(4) 0.2168(4) 0.32335(18) 0.0483(12) Uani 1 1 d . U . . . H3A_6 H 0.7924 0.2026 0.3359 0.072 Uiso 1 1 calc R U . . . H3B_6 H 0.7165 0.2689 0.2984 0.072 Uiso 1 1 calc R U . . . H3C_6 H 0.7230 0.1673 0.3131 0.072 Uiso 1 1 calc R U . . . C4_6 C 0.7520(3) 0.1485(3) 0.42641(16) 0.0391(10) Uani 1 1 d . U . . . H4_6 H 0.7748 0.1971 0.4230 0.047 Uiso 1 1 calc R U . . . C5_6 C 0.7895(3) 0.0765(3) 0.46377(15) 0.0372(10) Uani 1 1 d . U . . . C6_6 C 0.8551(3) 0.0833(3) 0.49587(16) 0.0394(10) Uani 1 1 d . U . . . C7_6 C 0.8768(4) 0.1610(4) 0.49397(19) 0.0490(12) Uani 1 1 d . U . . . H7_6 H 0.8472 0.2122 0.4714 0.059 Uiso 1 1 calc R U . . . C8_6 C 0.9400(4) 0.1646(4) 0.5241(2) 0.0541(13) Uani 1 1 d . U . . . H8_6 H 0.9526 0.2182 0.5224 0.065 Uiso 1 1 calc R U . . . C9_6 C 0.9863(4) 0.0883(4) 0.5576(2) 0.0561(13) Uani 1 1 d . U . . . H9_6 H 1.0310 0.0900 0.5779 0.067 Uiso 1 1 calc R U . . . C10_6 C 0.9658(4) 0.0141(4) 0.56007(18) 0.0489(12) Uani 1 1 d . U . . . H10_6 H 0.9963 -0.0369 0.5826 0.059 Uiso 1 1 calc R U . . . C11_6 C 0.9003(3) 0.0094(3) 0.53025(16) 0.0431(11) Uani 1 1 d . U . . . C12_6 C 0.8780(4) -0.0708(3) 0.53377(17) 0.0452(11) Uani 1 1 d . U . . . H12_6 H 0.9072 -0.1206 0.5572 0.054 Uiso 1 1 calc R U . . . C13_6 C 0.8168(3) -0.0773(3) 0.50472(17) 0.0416(10) Uani 1 1 d . U . . . H13_6 H 0.8050 -0.1316 0.5078 0.050 Uiso 1 1 calc R U . . . C14_6 C 0.7692(3) -0.0029(3) 0.46914(16) 0.0394(10) 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 Co1 0.0500(4) 0.0423(4) 0.0448(4) 0.0138(3) 0.0023(3) 0.0029(3) Co2 0.0413(4) 0.0288(3) 0.0382(3) -0.0013(3) -0.0097(3) -0.0019(3) Gd1 0.04890(16) 0.03110(13) 0.04234(15) 0.00548(10) -0.00405(11) -0.00996(11) Gd2 0.04379(15) 0.03086(13) 0.03091(13) 0.00353(10) -0.00681(10) -0.00838(10) Gd3 0.04086(14) 0.03128(13) 0.02896(13) -0.00171(9) -0.00558(9) -0.00712(10) Gd4 0.04470(15) 0.03847(14) 0.02665(13) 0.00018(10) -0.00662(10) -0.00519(10) Na1 0.034(2) 0.051(3) 0.054(3) 0.023(2) 0.0012(18) 0.0014(18) O51 0.044(5) 0.063(5) 0.099(7) -0.003(5) 0.050(5) -0.011(4) O52 0.036(5) 0.076(7) 0.069(6) 0.013(5) -0.027(4) 0.000(4) Na1A 0.085(3) 0.060(3) 0.069(3) 0.011(2) -0.003(2) -0.013(2) O51A 0.208(15) 0.146(11) 0.105(8) -0.032(8) -0.039(9) -0.061(10) O52A 0.055(5) 0.084(7) 0.151(11) -0.003(7) -0.025(5) -0.007(5) Na2A 0.072(3) 0.051(3) 0.065(3) -0.007(2) -0.012(2) -0.010(2) O61A 0.093(6) 0.094(8) 0.054(5) 0.002(5) -0.016(5) -0.049(5) O62A 0.186(12) 0.070(6) 0.100(8) -0.023(6) 0.028(8) -0.040(7) O63A 0.135(9) 0.145(11) 0.091(7) -0.024(7) 0.004(6) -0.046(8) Na2 0.095(4) 0.041(2) 0.065(3) -0.010(2) 0.000(3) -0.014(2) O61 0.079(6) 0.061(5) 0.084(6) -0.002(4) -0.009(5) -0.027(4) O62 0.206(13) 0.126(9) 0.103(8) -0.065(7) 0.006(7) -0.076(9) O63 0.056(4) 0.051(4) 0.051(4) 0.000(3) 0.011(3) -0.017(3) O21 0.054(2) 0.078(3) 0.063(3) 0.018(2) 0.007(2) 0.007(2) O22 0.050(2) 0.048(2) 0.0463(19) -0.0096(16) -0.0065(15) -0.0020(16) O31 0.088(3) 0.0325(18) 0.061(2) -0.0030(17) -0.005(2) -0.0205(19) O32 0.056(2) 0.058(2) 0.0422(19) -0.0059(17) -0.0060(16) -0.0213(18) O33 0.048(2) 0.053(2) 0.0397(18) -0.0095(16) -0.0059(15) -0.0154(16) O34 0.069(2) 0.0379(18) 0.0393(18) -0.0060(15) -0.0075(16) -0.0105(17) N1 0.060(3) 0.045(2) 0.048(2) 0.0188(19) -0.001(2) -0.002(2) N2 0.058(3) 0.037(2) 0.049(2) 0.0201(18) -0.0030(19) -0.0027(19) N3 0.044(2) 0.038(2) 0.052(2) -0.0006(18) -0.0184(18) -0.0035(17) N4 0.041(2) 0.0311(19) 0.039(2) 0.0042(16) -0.0074(16) -0.0027(16) C1 0.076(4) 0.060(4) 0.065(4) 0.017(3) -0.013(3) -0.016(3) C2 0.106(5) 0.062(4) 0.067(4) 0.017(3) -0.019(3) -0.026(4) C3 0.113(5) 0.059(4) 0.065(4) 0.011(3) -0.022(3) -0.018(4) C4 0.099(5) 0.047(3) 0.046(3) 0.016(2) 0.003(3) -0.008(3) C5 0.065(3) 0.041(3) 0.045(3) 0.020(2) -0.004(2) -0.001(2) C6 0.060(3) 0.033(2) 0.048(3) 0.018(2) 0.003(2) 0.004(2) C7 0.068(3) 0.049(3) 0.061(3) 0.026(3) 0.008(3) 0.003(3) C8 0.061(4) 0.053(4) 0.076(4) 0.029(3) 0.009(3) -0.001(3) C9 0.059(3) 0.056(4) 0.080(4) 0.028(3) -0.011(3) -0.009(3) C10 0.068(3) 0.048(3) 0.062(3) 0.018(3) -0.008(3) -0.011(3) C11 0.048(3) 0.041(3) 0.071(4) -0.009(3) -0.020(3) 0.000(2) C12 0.064(3) 0.046(3) 0.084(4) -0.007(3) -0.032(3) -0.005(3) C13 0.066(3) 0.044(3) 0.076(4) 0.001(3) -0.029(3) -0.015(3) C14 0.059(3) 0.044(3) 0.051(3) 0.013(2) -0.018(2) -0.017(2) C15 0.048(3) 0.035(2) 0.040(2) 0.0118(19) -0.015(2) -0.0069(19) C16 0.042(2) 0.038(2) 0.036(2) 0.0123(19) -0.0104(19) -0.0058(19) C17 0.045(3) 0.048(3) 0.042(3) 0.012(2) -0.010(2) -0.007(2) C18 0.052(3) 0.047(3) 0.036(3) 0.010(2) -0.001(2) -0.001(2) C19 0.050(3) 0.039(3) 0.039(3) 0.007(2) -0.010(2) 0.003(2) C20 0.047(3) 0.040(3) 0.036(2) 0.002(2) -0.006(2) -0.006(2) C21 0.073(5) 0.098(6) 0.138(9) 0.025(6) 0.035(5) 0.026(5) C22 0.052(3) 0.046(3) 0.057(3) -0.009(3) -0.002(2) 0.000(2) C31 0.130(7) 0.053(4) 0.099(6) -0.010(4) -0.015(5) -0.046(4) C32 0.099(6) 0.088(5) 0.063(4) -0.018(4) -0.005(4) -0.051(4) C33 0.080(4) 0.062(4) 0.054(3) -0.020(3) -0.004(3) -0.031(3) C34 0.076(4) 0.096(5) 0.053(3) -0.026(3) -0.005(3) -0.030(4) P1_1 0.0499(7) 0.0380(6) 0.0256(6) 0.0043(5) -0.0069(5) -0.0089(5) O1_1 0.0498(19) 0.0345(17) 0.0311(16) 0.0064(13) -0.0046(14) -0.0120(14) C1_1 0.055(3) 0.045(3) 0.031(2) 0.006(2) -0.001(2) -0.010(2) N1_1 0.049(2) 0.033(2) 0.040(2) 0.0118(17) -0.0035(17) -0.0015(17) O2_1 0.053(2) 0.055(2) 0.0344(18) -0.0036(16) -0.0125(15) -0.0124(17) C2_1 0.062(3) 0.052(3) 0.033(3) 0.009(2) -0.009(2) -0.006(3) O3_1 0.051(2) 0.0400(18) 0.0312(16) 0.0050(14) -0.0114(14) -0.0053(15) C3_1 0.066(4) 0.057(3) 0.037(3) 0.000(2) 0.005(2) -0.010(3) O4_1 0.070(3) 0.056(2) 0.069(3) 0.008(2) 0.000(2) -0.029(2) C4_1 0.058(3) 0.043(3) 0.048(3) 0.011(2) 0.005(2) -0.003(2) C5_1 0.054(3) 0.048(3) 0.064(3) 0.016(2) 0.000(3) -0.009(2) C6_1 0.063(4) 0.046(3) 0.086(4) 0.017(3) 0.013(3) -0.009(3) C7_1 0.080(5) 0.088(5) 0.098(5) -0.010(4) 0.034(4) -0.030(4) C8_1 0.103(6) 0.081(5) 0.116(6) -0.014(5) 0.054(5) -0.033(5) C9_1 0.091(6) 0.074(5) 0.121(6) 0.000(4) 0.033(5) -0.019(4) C10_1 0.104(6) 0.077(5) 0.116(6) 0.005(4) 0.033(5) -0.044(5) C11_1 0.079(5) 0.065(4) 0.094(5) 0.011(3) 0.014(4) -0.027(4) C12_1 0.107(6) 0.072(5) 0.106(5) 0.003(4) 0.024(5) -0.049(5) C13_1 0.097(5) 0.074(5) 0.099(5) -0.001(4) 0.014(4) -0.046(4) C14_1 0.064(4) 0.050(3) 0.065(3) 0.018(2) -0.002(3) -0.019(3) P1_2 0.0416(7) 0.0335(6) 0.0384(6) -0.0058(5) -0.0022(5) -0.0088(5) O1_2 0.0473(19) 0.0346(17) 0.0396(17) -0.0010(14) -0.0024(14) -0.0093(14) O2_2 0.052(2) 0.0364(17) 0.051(2) -0.0124(16) 0.0040(16) -0.0147(15) O3_2 0.0461(19) 0.0318(16) 0.0487(19) -0.0077(14) -0.0059(15) -0.0043(14) O4_2 0.051(2) 0.059(2) 0.0378(18) 0.0028(16) -0.0072(15) -0.0199(17) N1_2 0.038(2) 0.0341(19) 0.039(2) -0.0036(16) -0.0039(16) -0.0072(16) C1_2 0.044(3) 0.039(2) 0.039(2) -0.0052(19) -0.0020(19) -0.0107(19) C2_2 0.050(3) 0.043(3) 0.054(3) -0.013(2) 0.004(2) -0.008(2) C3_2 0.053(3) 0.057(3) 0.042(3) -0.007(2) -0.002(2) -0.023(3) C4_2 0.036(2) 0.0234(19) 0.035(2) -0.0017(17) -0.0053(17) -0.0013(16) C5_2 0.038(2) 0.033(2) 0.040(2) -0.0031(18) -0.0042(18) -0.0062(18) C6_2 0.043(2) 0.0202(19) 0.043(2) -0.0070(17) 0.0000(18) -0.0017(17) C7_2 0.042(3) 0.037(2) 0.043(2) 0.000(2) -0.0053(19) -0.007(2) C8_2 0.053(3) 0.042(3) 0.042(3) 0.000(2) -0.001(2) -0.010(2) C9_2 0.056(3) 0.039(3) 0.045(3) -0.005(2) 0.007(2) -0.015(2) C10_2 0.052(3) 0.041(3) 0.051(3) -0.010(2) 0.007(2) -0.016(2) C11_2 0.048(3) 0.042(3) 0.044(2) -0.011(2) 0.0031(19) -0.017(2) C12_2 0.056(3) 0.064(3) 0.046(3) -0.012(2) 0.000(2) -0.026(3) C13_2 0.051(3) 0.073(4) 0.042(3) -0.008(3) -0.007(2) -0.027(3) C14_2 0.042(2) 0.041(2) 0.040(2) -0.007(2) -0.0023(18) -0.010(2) P1_3 0.0465(7) 0.0321(6) 0.0285(6) 0.0010(5) -0.0082(5) -0.0105(5) O1_3 0.0463(18) 0.0354(17) 0.0299(15) 0.0003(13) -0.0075(13) -0.0101(14) O2_3 0.060(2) 0.0391(18) 0.0346(17) -0.0024(15) -0.0110(15) -0.0138(16) O3_3 0.0485(19) 0.0337(16) 0.0315(16) 0.0022(13) -0.0074(14) -0.0078(14) O4_3 0.055(2) 0.055(2) 0.0326(16) -0.0098(15) -0.0006(14) -0.0215(17) N1_3 0.047(2) 0.0270(18) 0.0286(17) -0.0008(14) -0.0085(15) -0.0063(16) C1_3 0.052(3) 0.030(2) 0.030(2) -0.0010(17) -0.0062(18) -0.0136(19) C2_3 0.061(3) 0.024(2) 0.039(3) -0.0022(19) -0.008(2) -0.011(2) C3_3 0.052(3) 0.043(3) 0.032(2) 0.001(2) -0.009(2) -0.017(2) C4_3 0.046(3) 0.027(2) 0.031(2) 0.0003(17) -0.0032(18) -0.0064(19) C5_3 0.040(2) 0.031(2) 0.034(2) -0.0035(18) -0.0057(17) -0.0008(18) C6_3 0.038(2) 0.025(2) 0.035(2) -0.0020(17) -0.0042(17) 0.0018(17) C7_3 0.042(2) 0.033(2) 0.037(2) -0.0048(19) -0.0029(18) -0.0034(19) C8_3 0.043(3) 0.048(3) 0.040(2) -0.002(2) 0.001(2) -0.012(2) C9_3 0.048(3) 0.042(3) 0.035(2) -0.005(2) 0.002(2) -0.005(2) C10_3 0.047(3) 0.036(2) 0.033(2) -0.0087(19) -0.0017(19) 0.0013(19) C11_3 0.042(2) 0.030(2) 0.035(2) -0.0074(18) -0.0021(18) -0.0019(18) C12_3 0.046(3) 0.043(3) 0.036(2) -0.012(2) -0.0047(19) -0.006(2) C13_3 0.048(3) 0.047(3) 0.039(2) -0.009(2) -0.003(2) -0.012(2) C14_3 0.043(2) 0.032(2) 0.033(2) -0.0070(18) -0.0034(18) -0.0056(18) P1_4 0.0458(7) 0.0364(6) 0.0390(7) -0.0012(5) -0.0031(5) -0.0121(5) O1_4 0.0467(19) 0.0346(16) 0.0317(16) -0.0002(13) -0.0005(13) -0.0098(14) O2_4 0.063(2) 0.058(2) 0.044(2) -0.0035(18) -0.0061(17) -0.0298(19) O3_4 0.051(2) 0.0335(17) 0.049(2) 0.0030(15) -0.0079(15) -0.0077(15) O4_4 0.059(2) 0.055(2) 0.0388(18) -0.0077(16) 0.0045(16) -0.0083(17) N1_4 0.045(2) 0.043(2) 0.0324(19) 0.0047(16) -0.0017(16) -0.0053(17) C1_4 0.051(3) 0.049(3) 0.035(2) 0.003(2) -0.002(2) -0.016(2) C2_4 0.045(3) 0.067(4) 0.043(3) 0.001(3) -0.005(2) -0.010(2) C3_4 0.076(4) 0.049(3) 0.052(3) 0.000(3) -0.002(3) -0.021(3) C4_4 0.047(3) 0.045(3) 0.033(2) 0.004(2) -0.001(2) 0.001(2) C5_4 0.047(3) 0.059(3) 0.038(2) -0.002(2) 0.000(2) 0.007(2) C6_4 0.070(4) 0.071(3) 0.044(3) -0.004(2) 0.011(3) 0.010(3) C7_4 0.111(6) 0.076(4) 0.062(4) 0.005(3) 0.034(4) 0.005(4) C8_4 0.163(10) 0.084(5) 0.071(4) 0.003(4) 0.054(5) 0.010(5) C9_4 0.165(9) 0.094(5) 0.065(4) -0.001(4) 0.054(5) 0.017(5) C10_4 0.159(9) 0.084(5) 0.062(4) -0.011(4) 0.044(5) 0.015(5) C11_4 0.103(6) 0.074(4) 0.050(3) -0.011(3) 0.020(3) 0.018(3) C12_4 0.102(6) 0.079(4) 0.054(3) -0.018(3) 0.018(3) 0.006(4) C13_4 0.075(4) 0.062(3) 0.051(3) -0.019(3) 0.005(3) 0.002(3) C14_4 0.052(3) 0.056(3) 0.039(2) -0.008(2) -0.003(2) 0.006(2) P1_5 0.0478(7) 0.0330(6) 0.0425(7) 0.0079(5) 0.0001(6) -0.0029(5) O1_5 0.050(2) 0.0384(18) 0.048(2) 0.0116(16) -0.0013(16) -0.0059(15) O2_5 0.0462(19) 0.0414(19) 0.0452(19) 0.0145(15) -0.0003(15) -0.0012(15) O3_5 0.051(2) 0.0388(18) 0.0447(19) 0.0121(15) -0.0011(16) -0.0020(15) O4_5 0.072(3) 0.046(2) 0.052(2) 0.0145(17) 0.000(2) 0.0087(19) N1_5 0.069(3) 0.038(2) 0.054(3) 0.0129(19) 0.001(2) 0.007(2) C1_5 0.083(4) 0.037(3) 0.046(3) 0.010(2) 0.004(2) 0.004(2) C2_5 0.118(5) 0.035(3) 0.066(4) 0.003(3) -0.020(4) 0.003(3) C3_5 0.107(5) 0.059(4) 0.051(4) 0.001(3) 0.020(3) 0.010(3) C4_5 0.111(6) 0.045(3) 0.063(4) 0.010(3) -0.010(4) -0.003(3) C5_5 0.113(6) 0.045(3) 0.071(4) 0.012(3) -0.010(4) -0.001(3) C6_5 0.098(6) 0.060(4) 0.111(5) 0.001(3) -0.009(4) -0.009(4) C7_5 0.094(6) 0.056(4) 0.121(6) -0.002(4) -0.017(5) -0.009(4) C8_5 0.127(8) 0.060(4) 0.154(7) -0.006(4) -0.039(6) -0.007(4) C9_5 0.134(9) 0.059(4) 0.157(7) -0.004(5) -0.036(6) -0.002(5) C10_5 0.121(8) 0.058(4) 0.149(7) -0.001(4) -0.026(6) -0.003(4) C11_5 0.107(7) 0.056(4) 0.117(5) 0.009(3) -0.006(5) -0.010(4) C12_5 0.199(13) 0.053(4) 0.098(5) 0.023(4) -0.031(6) -0.001(5) C13_5 0.098(6) 0.052(3) 0.062(4) 0.021(3) 0.002(3) 0.014(3) C14_5 0.075(4) 0.040(3) 0.061(3) 0.014(2) 0.002(3) 0.008(3) P1_6 0.0456(7) 0.0326(6) 0.0320(6) 0.0011(5) -0.0087(5) -0.0021(5) O1_6 0.0463(19) 0.0352(17) 0.0310(16) 0.0007(13) -0.0082(13) -0.0046(14) O2_6 0.056(2) 0.0316(16) 0.0336(17) 0.0017(13) -0.0089(14) 0.0042(14) O3_6 0.048(2) 0.0339(17) 0.0398(18) 0.0018(14) -0.0107(15) -0.0033(14) O4_6 0.0448(19) 0.0320(16) 0.0443(18) -0.0003(14) -0.0131(14) -0.0045(14) N1_6 0.042(2) 0.0326(19) 0.0342(19) -0.0009(15) -0.0006(15) -0.0069(15) C1_6 0.043(2) 0.037(2) 0.035(2) 0.0047(19) -0.0024(18) -0.0024(19) C2_6 0.050(3) 0.037(2) 0.047(3) -0.002(2) -0.007(2) -0.010(2) C3_6 0.043(3) 0.045(3) 0.045(3) 0.002(2) 0.001(2) -0.007(2) C4_6 0.038(2) 0.034(2) 0.039(2) -0.0044(19) -0.0034(18) -0.0048(18) C5_6 0.037(2) 0.033(2) 0.033(2) -0.0023(17) -0.0023(17) -0.0035(17) C6_6 0.038(2) 0.040(2) 0.035(2) -0.0071(18) -0.0007(18) -0.0053(18) C7_6 0.045(3) 0.044(3) 0.050(3) -0.007(2) -0.007(2) -0.005(2) C8_6 0.055(3) 0.048(3) 0.058(3) -0.017(2) -0.010(2) -0.009(2) C9_6 0.053(3) 0.058(3) 0.053(3) -0.014(2) -0.012(2) -0.010(2) C10_6 0.041(3) 0.050(3) 0.043(3) -0.007(2) -0.007(2) 0.000(2) C11_6 0.041(2) 0.043(2) 0.033(2) -0.0029(19) -0.0030(19) -0.0005(19) C12_6 0.046(3) 0.042(2) 0.035(2) -0.001(2) -0.006(2) -0.001(2) C13_6 0.038(2) 0.034(2) 0.042(2) 0.0006(19) -0.0035(19) -0.0020(18) C14_6 0.037(2) 0.035(2) 0.037(2) -0.0038(18) -0.0015(18) -0.0007(17) 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' Na Na 0.0362 0.0249 '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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O21 Co1 O4_5 93.2(2) O21 Co1 N1_5 91.7(3) O4_5 Co1 N1_5 95.0(2) O21 Co1 O3_5 87.79(19) O4_5 Co1 O3_5 175.6(2) N1_5 Co1 O3_5 89.26(19) O21 Co1 N1 91.0(2) O4_5 Co1 N1 89.7(2) N1_5 Co1 N1 174.5(2) O3_5 Co1 N1 86.03(19) O21 Co1 N2 173.0(3) O4_5 Co1 N2 87.98(19) N1_5 Co1 N2 95.1(2) O3_5 Co1 N2 90.51(17) N1 Co1 N2 82.1(2) O4_6 Co2 O22 93.21(16) O4_6 Co2 N1_6 94.90(17) O22 Co2 N1_6 91.46(18) O4_6 Co2 O3_6 175.93(16) O22 Co2 O3_6 87.06(16) N1_6 Co2 O3_6 89.14(17) O4_6 Co2 N3 86.66(17) O22 Co2 N3 90.15(19) N1_6 Co2 N3 177.69(18) O3_6 Co2 N3 89.28(17) O4_6 Co2 N4 91.66(16) O22 Co2 N4 170.92(18) N1_6 Co2 N4 95.75(18) O3_6 Co2 N4 87.55(16) N3 Co2 N4 82.49(19) O4_6 Co2 Na2A 133.35(14) O22 Co2 Na2A 44.19(15) N1_6 Co2 Na2A 102.67(15) O3_6 Co2 Na2A 45.58(14) N3 Co2 Na2A 77.37(17) N4 Co2 Na2A 128.25(15) O4_1 Gd1 O3_4 92.26(16) O4_1 Gd1 O1_5 93.28(16) O3_4 Gd1 O1_5 174.11(13) O4_1 Gd1 O1_1 142.32(15) O3_4 Gd1 O1_1 95.55(13) O1_5 Gd1 O1_1 81.25(13) O4_1 Gd1 O31 75.30(17) O3_4 Gd1 O31 90.65(14) O1_5 Gd1 O31 88.82(15) O1_1 Gd1 O31 141.16(14) O4_1 Gd1 O1_2 147.78(16) O3_4 Gd1 O1_2 87.78(13) O1_5 Gd1 O1_2 86.46(12) O1_1 Gd1 O1_2 69.51(12) O31 Gd1 O1_2 72.48(13) O4_1 Gd1 N1_1 70.88(17) O3_4 Gd1 N1_1 92.67(14) O1_5 Gd1 N1_1 91.03(14) O1_1 Gd1 N1_1 71.97(13) O31 Gd1 N1_1 146.11(15) O1_2 Gd1 N1_1 141.33(13) O4_1 Gd1 Gd2 165.07(13) O3_4 Gd1 Gd2 102.67(10) O1_5 Gd1 Gd2 71.80(9) O1_1 Gd1 Gd2 37.10(8) O31 Gd1 Gd2 104.17(11) O1_2 Gd1 Gd2 35.30(8) N1_1 Gd1 Gd2 107.93(11) O3_3 Gd2 O4_2 97.37(14) O3_3 Gd2 O2_5 170.25(14) O4_2 Gd2 O2_5 79.31(14) O3_3 Gd2 O1_2 103.93(12) O4_2 Gd2 O1_2 135.57(13) O2_5 Gd2 O1_2 84.54(14) O3_3 Gd2 O1_1 91.86(12) O4_2 Gd2 O1_1 148.11(12) O2_5 Gd2 O1_1 86.48(12) O1_2 Gd2 O1_1 70.03(12) O3_3 Gd2 O32 84.45(13) O4_2 Gd2 O32 75.57(14) O2_5 Gd2 O32 85.84(15) O1_2 Gd2 O32 144.22(13) O1_1 Gd2 O32 75.04(13) O3_3 Gd2 N1_2 84.24(12) O4_2 Gd2 N1_2 71.63(13) O2_5 Gd2 N1_2 103.18(13) O1_2 Gd2 N1_2 72.29(13) O1_1 Gd2 N1_2 139.92(13) O32 Gd2 N1_2 143.48(14) O3_3 Gd2 P1_2 88.99(9) O4_2 Gd2 P1_2 121.49(10) O2_5 Gd2 P1_2 100.58(11) O1_2 Gd2 P1_2 24.09(9) O1_1 Gd2 P1_2 88.99(9) O32 Gd2 P1_2 162.47(10) N1_2 Gd2 P1_2 51.16(10) O3_3 Gd2 Na1 134.37(12) O4_2 Gd2 Na1 39.59(12) O2_5 Gd2 Na1 40.39(12) O1_2 Gd2 Na1 118.02(12) O1_1 Gd2 Na1 117.82(11) O32 Gd2 Na1 72.27(14) N1_2 Gd2 Na1 91.71(13) P1_2 Gd2 Na1 122.81(10) O3_3 Gd2 Na1A 124.62(12) O4_2 Gd2 Na1A 67.79(12) O2_5 Gd2 Na1A 45.64(14) O1_2 Gd2 Na1A 124.30(12) O1_1 Gd2 Na1A 81.83(12) O32 Gd2 Na1A 40.64(13) N1_2 Gd2 Na1A 132.18(13) P1_2 Gd2 Na1A 145.20(9) Na1 Gd2 Na1A 40.50(12) O3_3 Gd2 Gd1 110.29(9) O4_2 Gd2 Gd1 152.31(10) O2_5 Gd2 Gd1 73.58(10) O1_2 Gd2 Gd1 36.84(8) O1_1 Gd2 Gd1 36.12(8) O32 Gd2 Gd1 107.47(9) N1_2 Gd2 Gd1 109.02(10) P1_2 Gd2 Gd1 59.81(2) Na1 Gd2 Gd1 113.92(8) Na1A Gd2 Gd1 96.14(8) O4_3 Gd3 O3_2 91.15(14) O4_3 Gd3 O1_6 94.78(13) O3_2 Gd3 O1_6 173.87(12) O4_3 Gd3 O1_3 143.16(13) O3_2 Gd3 O1_3 94.24(12) O1_6 Gd3 O1_3 81.94(12) O4_3 Gd3 O33 74.05(13) O3_2 Gd3 O33 83.36(13) O1_6 Gd3 O33 96.76(13) O1_3 Gd3 O33 142.77(12) O4_3 Gd3 O1_4 147.33(13) O3_2 Gd3 O1_4 87.32(12) O1_6 Gd3 O1_4 86.85(11) O1_3 Gd3 O1_4 69.42(12) O33 Gd3 O1_4 73.36(12) O4_3 Gd3 N1_3 70.66(13) O3_2 Gd3 N1_3 93.49(13) O1_6 Gd3 N1_3 89.95(12) O1_3 Gd3 N1_3 72.64(12) O33 Gd3 N1_3 144.50(12) O1_4 Gd3 N1_3 142.01(12) O4_3 Gd3 Gd4 166.92(10) O3_2 Gd3 Gd4 101.94(9) O1_6 Gd3 Gd4 72.14(8) O1_3 Gd3 Gd4 36.91(8) O33 Gd3 Gd4 107.14(8) O1_4 Gd3 Gd4 35.57(8) N1_3 Gd3 Gd4 108.10(8) O3_1 Gd4 O4_4 97.30(13) O3_1 Gd4 O2_6 172.13(14) O4_4 Gd4 O2_6 80.86(13) O3_1 Gd4 O1_4 102.52(12) O4_4 Gd4 O1_4 136.79(14) O2_6 Gd4 O1_4 83.77(12) O3_1 Gd4 O1_3 90.78(12) O4_4 Gd4 O1_3 146.97(13) O2_6 Gd4 O1_3 86.80(12) O1_4 Gd4 O1_3 71.04(11) O3_1 Gd4 O34 83.83(13) O4_4 Gd4 O34 73.34(14) O2_6 Gd4 O34 88.32(13) O1_4 Gd4 O34 146.24(12) O1_3 Gd4 O34 75.79(12) O3_1 Gd4 N1_4 83.02(14) O4_4 Gd4 N1_4 71.61(15) O2_6 Gd4 N1_4 103.49(14) O1_4 Gd4 N1_4 73.20(13) O1_3 Gd4 N1_4 141.36(13) O34 Gd4 N1_4 140.46(13) O3_1 Gd4 Na2 122.78(14) O4_4 Gd4 Na2 44.68(14) O2_6 Gd4 Na2 51.02(13) O1_4 Gd4 Na2 134.69(13) O1_3 Gd4 Na2 104.84(13) O34 Gd4 Na2 49.78(14) N1_4 Gd4 Na2 110.55(15) O3_1 Gd4 P1_4 87.85(10) O4_4 Gd4 P1_4 122.27(11) O2_6 Gd4 P1_4 99.62(10) O1_4 Gd4 P1_4 23.97(8) O1_3 Gd4 P1_4 89.87(8) O34 Gd4 P1_4 163.27(10) N1_4 Gd4 P1_4 51.95(10) Na2 Gd4 P1_4 144.97(11) O3_1 Gd4 Gd3 109.23(9) O4_4 Gd4 Gd3 153.47(10) O2_6 Gd4 Gd3 72.80(8) O1_4 Gd4 Gd3 38.07(8) O1_3 Gd4 Gd3 36.12(8) O34 Gd4 Gd3 108.35(9) N1_4 Gd4 Gd3 111.18(10) Na2 Gd4 Gd3 115.43(10) P1_4 Gd4 Gd3 60.94(2) O51 Na1 O52 87.3(5) O51 Na1 O52A 104.8(5) O52 Na1 O52A 26.9(4) O51 Na1 O4_2 95.2(4) O52 Na1 O4_2 168.3(5) O52A Na1 O4_2 142.4(5) O51 Na1 O2_5 139.0(5) O52 Na1 O2_5 108.0(4) O52A Na1 O2_5 104.9(4) O4_2 Na1 O2_5 77.43(18) O51 Na1 Na1A 152.3(5) O52 Na1 Na1A 76.9(4) O52A Na1 Na1A 53.2(4) O4_2 Na1 Na1A 96.1(2) O2_5 Na1 Na1A 68.4(2) O51 Na1 P1_5 138.0(4) O52 Na1 P1_5 85.4(3) O52A Na1 P1_5 86.0(4) O4_2 Na1 P1_5 100.07(17) O2_5 Na1 P1_5 22.71(10) Na1A Na1 P1_5 63.92(17) O51 Na1 Gd2 126.5(4) O52 Na1 Gd2 144.2(3) O52A Na1 Gd2 128.1(4) O4_2 Na1 Gd2 38.38(12) O2_5 Na1 Gd2 39.70(11) Na1A Na1 Gd2 75.59(16) P1_5 Na1 Gd2 62.00(8) O52A O52 Na1 77.8(10) O52A O52 Na1A 31.4(8) Na1 O52 Na1A 57.2(3) O51A Na1A O52A 103.0(8) O51A Na1A O3_5 120.8(6) O52A Na1A O3_5 82.1(4) O51A Na1A O32 95.2(6) O52A Na1A O32 141.4(5) O3_5 Na1A O32 116.9(3) O51A Na1A Na1 144.1(7) O52A Na1A Na1 55.0(4) O3_5 Na1A Na1 86.7(2) O32 Na1A Na1 91.0(2) O51A Na1A O2_5 162.7(7) O52A Na1A O2_5 93.4(5) O3_5 Na1A O2_5 55.34(17) O32 Na1A O2_5 74.84(19) Na1 Na1A O2_5 51.81(18) O51A Na1A O52 116.7(7) O52A Na1A O52 14.3(4) O3_5 Na1A O52 72.3(3) O32 Na1A O52 136.6(3) Na1 Na1A O52 45.9(2) O2_5 Na1A O52 79.3(3) O51A Na1A P1_5 144.0(6) O52A Na1A P1_5 90.7(4) O3_5 Na1A P1_5 27.73(11) O32 Na1A P1_5 94.2(2) Na1 Na1A P1_5 70.18(19) O2_5 Na1A P1_5 27.98(10) O52 Na1A P1_5 77.3(3) O51A Na1A Gd2 133.4(6) O52A Na1A Gd2 118.4(5) O3_5 Na1A Gd2 87.10(18) O32 Na1A Gd2 38.64(12) Na1 Na1A Gd2 63.91(15) O2_5 Na1A Gd2 36.56(10) O52 Na1A Gd2 106.7(3) P1_5 Na1A Gd2 60.08(10) O52 O52A Na1A 134.4(11) O52 O52A Na1 75.3(11) Na1A O52A Na1 71.7(4) O63A Na2A O61A 138.5(8) O63A Na2A O62A 78.0(9) O61A Na2A O62A 90.8(7) O63A Na2A O63 31.4(7) O61A Na2A O63 111.0(5) O62A Na2A O63 91.4(5) O63A Na2A Na2 78.9(8) O61A Na2A Na2 67.1(4) O62A Na2A Na2 109.1(5) O63 Na2A Na2 47.5(3) O63A Na2A O22 93.4(7) O61A Na2A O22 127.8(5) O62A Na2A O22 96.2(5) O63 Na2A O22 120.4(3) Na2 Na2A O22 151.1(3) O63A Na2A O61 118.6(8) O61A Na2A O61 21.4(4) O62A Na2A O61 93.6(6) O63 Na2A O61 89.8(4) Na2 Na2A O61 46.4(3) O22 Na2A O61 147.9(4) O63A Na2A O3_6 128.5(7) O61A Na2A O3_6 79.4(4) O62A Na2A O3_6 148.0(5) O63 Na2A O3_6 120.6(3) Na2 Na2A O3_6 95.1(2) O22 Na2A O3_6 67.84(18) O61 Na2A O3_6 88.1(3) O63A Na2A Co2 121.0(7) O61A Na2A Co2 99.5(4) O62A Na2A Co2 119.4(5) O63 Na2A Co2 136.3(3) Na2 Na2A Co2 130.0(2) O22 Na2A Co2 34.31(12) O61 Na2A Co2 116.0(3) O3_6 Na2A Co2 35.44(11) O63A Na2A P1_6 106.2(7) O61A Na2A P1_6 89.9(4) O62A Na2A P1_6 172.6(5) O63 Na2A P1_6 95.3(3) Na2 Na2A P1_6 77.98(18) O22 Na2A P1_6 77.54(16) O61 Na2A P1_6 89.8(3) O3_6 Na2A P1_6 25.42(11) Co2 Na2A P1_6 53.19(8) O61 O61A Na2A 114.7(11) O61 O61A Na2 49.3(9) Na2A O61A Na2 67.0(4) O63 O63A Na2A 110.8(13) O63 O63A Na2 45.6(7) Na2A O63A Na2 65.2(7) O61 Na2 O63 125.0(5) O61 Na2 O62 72.9(6) O63 Na2 O62 89.8(6) O61 Na2 Na2A 68.2(4) O63 Na2 Na2A 65.3(3) O62 Na2 Na2A 102.2(6) O61 Na2 O61A 22.9(4) O63 Na2 O61A 107.8(5) O62 Na2 O61A 86.1(6) Na2A Na2 O61A 45.9(4) O61 Na2 O4_4 148.6(5) O63 Na2 O4_4 85.6(3) O62 Na2 O4_4 103.4(5) Na2A Na2 O4_4 140.8(3) O61A Na2 O4_4 163.9(4) O61 Na2 O63A 99.6(6) O63 Na2 O63A 29.4(4) O62 Na2 O63A 96.1(7) Na2A Na2 O63A 35.9(4) O61A Na2 O63A 79.6(5) O4_4 Na2 O63A 111.8(5) O61 Na2 O34 77.9(4) O63 Na2 O34 156.8(4) O62 Na2 O34 94.4(6) Na2A Na2 O34 135.3(3) O61A Na2 O34 95.3(4) O4_4 Na2 O34 71.2(2) O63A Na2 O34 167.9(4) O61 Na2 O2_6 106.6(4) O63 Na2 O2_6 94.2(4) O62 Na2 O2_6 175.3(6) Na2A Na2 O2_6 81.7(2) O61A Na2 O2_6 95.0(3) O4_4 Na2 O2_6 74.49(19) O63A Na2 O2_6 88.6(4) O34 Na2 O2_6 80.90(18) O61 Na2 Gd4 115.5(4) O63 Na2 Gd4 114.6(3) O62 Na2 Gd4 131.8(6) Na2A Na2 Gd4 125.4(2) O61A Na2 Gd4 120.5(4) O4_4 Na2 Gd4 43.69(12) O63A Na2 Gd4 125.9(5) O34 Na2 Gd4 47.72(12) O2_6 Na2 Gd4 43.96(10) O61A O61 Na2 107.8(11) O61A O61 Na2A 44.0(9) Na2 O61 Na2A 65.4(4) O63A O63 Na2 105.0(9) O63A O63 Na2A 37.8(8) Na2 O63 Na2A 67.2(3) C21 O21 Co1 122.6(6) C22 O22 Co2 120.1(3) C22 O22 Na2A 138.1(4) Co2 O22 Na2A 101.5(2) C31 O31 Gd1 135.1(5) C32 O32 Gd2 119.8(4) C32 O32 Na1A 113.6(5) Gd2 O32 Na1A 100.7(2) C33 O33 Gd3 122.4(4) C34 O34 Gd4 119.9(4) C34 O34 Na2 103.1(4) Gd4 O34 Na2 82.50(18) C1 N1 C5 120.2(7) C1 N1 Co1 125.0(5) C5 N1 Co1 114.7(5) C10 N2 C6 119.3(6) C10 N2 Co1 126.9(5) C6 N2 Co1 113.8(5) C11 N3 C15 120.7(5) C11 N3 Co2 125.2(4) C15 N3 Co2 114.1(4) C20 N4 C16 118.5(5) C20 N4 Co2 127.7(4) C16 N4 Co2 113.6(3) N1 C1 C2 122.2(8) C3 C2 C1 119.3(9) C2 C3 C4 118.8(8) C3 C4 C5 120.5(8) N1 C5 C4 119.0(7) N1 C5 C6 114.1(6) C4 C5 C6 126.9(6) N2 C6 C7 122.0(7) N2 C6 C5 115.1(5) C7 C6 C5 122.8(7) C8 C7 C6 118.2(8) C9 C8 C7 119.8(7) C8 C9 C10 119.9(8) N2 C10 C9 120.8(7) N3 C11 C12 120.4(6) C13 C12 C11 119.6(6) C12 C13 C14 120.6(6) C15 C14 C13 118.4(6) N3 C15 C14 120.1(5) N3 C15 C16 114.1(5) C14 C15 C16 125.6(5) N4 C16 C17 121.9(5) N4 C16 C15 114.6(5) C17 C16 C15 123.5(5) C16 C17 C18 119.0(6) C19 C18 C17 119.3(5) C20 C19 C18 118.2(6) N4 C20 C19 123.0(5) O2_1 P1_1 O3_1 114.1(2) O2_1 P1_1 O1_1 111.3(2) O3_1 P1_1 O1_1 111.2(2) O2_1 P1_1 C1_1 106.8(2) O3_1 P1_1 C1_1 107.6(2) O1_1 P1_1 C1_1 105.4(2) P1_1 O1_1 Gd1 118.65(19) P1_1 O1_1 Gd2 133.8(2) Gd1 O1_1 Gd2 106.78(13) N1_1 C1_1 C2_1 107.6(5) N1_1 C1_1 C3_1 115.2(5) C2_1 C1_1 C3_1 109.7(5) N1_1 C1_1 P1_1 106.4(3) C2_1 C1_1 P1_1 110.0(4) C3_1 C1_1 P1_1 107.8(4) C4_1 N1_1 C1_1 116.0(5) C4_1 N1_1 Gd1 127.1(4) C1_1 N1_1 Gd1 116.8(3) P1_1 O3_1 Gd4 158.8(2) C14_1 O4_1 Gd1 143.0(5) N1_1 C4_1 C5_1 131.0(6) C14_1 C5_1 C4_1 120.6(6) C14_1 C5_1 C6_1 119.3(7) C4_1 C5_1 C6_1 120.0(7) C11_1 C6_1 C7_1 116.5(7) C11_1 C6_1 C5_1 119.2(8) C7_1 C6_1 C5_1 124.2(7) C8_1 C7_1 C6_1 120.7(9) C7_1 C8_1 C9_1 121.9(10) C10_1 C9_1 C8_1 118.5(9) C9_1 C10_1 C11_1 121.8(9) C12_1 C11_1 C6_1 119.1(7) C12_1 C11_1 C10_1 120.5(9) C6_1 C11_1 C10_1 120.4(9) C11_1 C12_1 C13_1 123.4(8) C12_1 C13_1 C14_1 118.8(9) O4_1 C14_1 C5_1 124.8(6) O4_1 C14_1 C13_1 114.9(7) C5_1 C14_1 C13_1 120.2(7) O2_2 P1_2 O3_2 115.2(2) O2_2 P1_2 O1_2 111.3(2) O3_2 P1_2 O1_2 110.7(2) O2_2 P1_2 C1_2 108.0(2) O3_2 P1_2 C1_2 106.9(2) O1_2 P1_2 C1_2 104.1(2) O2_2 P1_2 Gd2 147.05(16) O3_2 P1_2 Gd2 92.82(15) O1_2 P1_2 Gd2 38.32(14) C1_2 P1_2 Gd2 77.66(17) P1_2 O1_2 Gd2 117.59(19) P1_2 O1_2 Gd1 130.0(2) Gd2 O1_2 Gd1 107.86(14) P1_2 O3_2 Gd3 172.4(2) C14_2 O4_2 Gd2 131.4(3) C14_2 O4_2 Na1 124.4(3) Gd2 O4_2 Na1 102.03(18) C4_2 N1_2 C1_2 117.1(4) C4_2 N1_2 Gd2 124.5(3) C1_2 N1_2 Gd2 118.5(3) N1_2 C1_2 C3_2 115.2(4) N1_2 C1_2 C2_2 106.8(4) C3_2 C1_2 C2_2 111.0(4) N1_2 C1_2 P1_2 105.2(3) C3_2 C1_2 P1_2 108.6(4) C2_2 C1_2 P1_2 109.8(4) N1_2 C4_2 C5_2 126.9(4) C14_2 C5_2 C4_2 121.6(5) C14_2 C5_2 C6_2 119.5(5) C4_2 C5_2 C6_2 117.8(4) C11_2 C6_2 C7_2 117.2(5) C11_2 C6_2 C5_2 119.5(5) C7_2 C6_2 C5_2 123.4(5) C8_2 C7_2 C6_2 121.5(5) C7_2 C8_2 C9_2 121.1(5) C10_2 C9_2 C8_2 119.3(5) C9_2 C10_2 C11_2 121.4(5) C6_2 C11_2 C12_2 119.7(5) C6_2 C11_2 C10_2 119.5(5) C12_2 C11_2 C10_2 120.8(5) C13_2 C12_2 C11_2 120.6(5) C12_2 C13_2 C14_2 121.1(5) O4_2 C14_2 C5_2 123.1(5) O4_2 C14_2 C13_2 117.3(5) C5_2 C14_2 C13_2 119.6(5) O2_3 P1_3 O3_3 113.6(2) O2_3 P1_3 O1_3 111.5(2) O3_3 P1_3 O1_3 111.2(2) O2_3 P1_3 C1_3 106.9(2) O3_3 P1_3 C1_3 108.0(2) O1_3 P1_3 C1_3 105.2(2) P1_3 O1_3 Gd3 118.36(18) P1_3 O1_3 Gd4 134.19(18) Gd3 O1_3 Gd4 106.97(13) P1_3 O3_3 Gd2 157.8(2) C14_3 O4_3 Gd3 147.4(3) C4_3 N1_3 C1_3 114.2(4) C4_3 N1_3 Gd3 128.9(3) C1_3 N1_3 Gd3 116.5(3) N1_3 C1_3 C2_3 107.8(4) N1_3 C1_3 C3_3 115.1(4) C2_3 C1_3 C3_3 110.0(4) N1_3 C1_3 P1_3 107.2(3) C2_3 C1_3 P1_3 109.7(3) C3_3 C1_3 P1_3 106.9(3) N1_3 C4_3 C5_3 129.5(5) C14_3 C5_3 C6_3 119.0(4) C14_3 C5_3 C4_3 120.8(4) C6_3 C5_3 C4_3 119.6(5) C7_3 C6_3 C11_3 115.5(4) C7_3 C6_3 C5_3 124.5(4) C11_3 C6_3 C5_3 119.9(5) C8_3 C7_3 C6_3 122.4(5) C7_3 C8_3 C9_3 120.9(5) C10_3 C9_3 C8_3 118.7(5) C9_3 C10_3 C11_3 120.9(5) C10_3 C11_3 C6_3 121.5(5) C10_3 C11_3 C12_3 120.0(4) C6_3 C11_3 C12_3 118.5(4) C13_3 C12_3 C11_3 121.6(5) C12_3 C13_3 C14_3 121.3(5) O4_3 C14_3 C5_3 122.5(4) O4_3 C14_3 C13_3 118.1(5) C5_3 C14_3 C13_3 119.4(5) O2_4 P1_4 O3_4 116.0(2) O2_4 P1_4 O1_4 110.5(2) O3_4 P1_4 O1_4 110.8(2) O2_4 P1_4 C1_4 106.6(3) O3_4 P1_4 C1_4 107.0(2) O1_4 P1_4 C1_4 105.3(2) O2_4 P1_4 Gd4 145.05(17) O3_4 P1_4 Gd4 94.75(16) O1_4 P1_4 Gd4 38.33(13) C1_4 P1_4 Gd4 77.55(19) P1_4 O1_4 Gd4 117.70(18) P1_4 O1_4 Gd3 131.40(19) Gd4 O1_4 Gd3 106.36(13) P1_4 O3_4 Gd1 173.4(3) C14_4 O4_4 Gd4 134.9(4) C14_4 O4_4 Na2 132.9(4) Gd4 O4_4 Na2 91.62(19) C4_4 N1_4 C1_4 117.2(5) C4_4 N1_4 Gd4 125.7(4) C1_4 N1_4 Gd4 116.9(3) N1_4 C1_4 C2_4 106.9(5) N1_4 C1_4 C3_4 113.9(4) C2_4 C1_4 C3_4 110.0(5) N1_4 C1_4 P1_4 107.5(4) C2_4 C1_4 P1_4 109.8(4) C3_4 C1_4 P1_4 108.7(4) N1_4 C4_4 C5_4 128.9(6) C14_4 C5_4 C4_4 121.2(5) C14_4 C5_4 C6_4 119.0(6) C4_4 C5_4 C6_4 118.6(6) C7_4 C6_4 C11_4 117.8(6) C7_4 C6_4 C5_4 122.8(7) C11_4 C6_4 C5_4 119.3(7) C8_4 C7_4 C6_4 120.5(9) C9_4 C8_4 C7_4 120.0(10) C10_4 C9_4 C8_4 122.8(8) C9_4 C10_4 C11_4 118.8(9) C12_4 C11_4 C10_4 121.5(8) C12_4 C11_4 C6_4 118.4(6) C10_4 C11_4 C6_4 120.0(9) C13_4 C12_4 C11_4 122.6(7) C12_4 C13_4 C14_4 121.0(7) O4_4 C14_4 C5_4 123.4(5) O4_4 C14_4 C13_4 117.0(6) C5_4 C14_4 C13_4 119.6(6) O1_5 P1_5 O2_5 113.2(2) O1_5 P1_5 O3_5 113.6(2) O2_5 P1_5 O3_5 108.5(2) O1_5 P1_5 C1_5 107.4(3) O2_5 P1_5 C1_5 110.2(3) O3_5 P1_5 C1_5 103.4(3) O1_5 P1_5 Na1A 123.9(2) O2_5 P1_5 Na1A 59.24(19) O3_5 P1_5 Na1A 50.19(18) C1_5 P1_5 Na1A 127.9(3) O1_5 P1_5 Na1 149.41(17) O2_5 P1_5 Na1 36.71(16) O3_5 P1_5 Na1 81.92(18) C1_5 P1_5 Na1 93.2(3) Na1A P1_5 Na1 45.89(14) P1_5 O1_5 Gd1 142.2(2) P1_5 O2_5 Gd2 137.7(2) P1_5 O2_5 Na1 120.6(2) Gd2 O2_5 Na1 99.91(18) P1_5 O2_5 Na1A 92.8(2) Gd2 O2_5 Na1A 97.80(18) Na1 O2_5 Na1A 59.8(2) P1_5 O3_5 Co1 115.0(2) P1_5 O3_5 Na1A 102.1(2) Co1 O3_5 Na1A 137.8(2) C14_5 O4_5 Co1 126.5(4) C4_5 N1_5 C1_5 118.1(6) C4_5 N1_5 Co1 123.6(5) C1_5 N1_5 Co1 118.1(4) C3_5 C1_5 C2_5 109.5(6) C3_5 C1_5 N1_5 108.2(5) C2_5 C1_5 N1_5 112.7(6) C3_5 C1_5 P1_5 112.9(5) C2_5 C1_5 P1_5 109.6(5) N1_5 C1_5 P1_5 103.9(4) N1_5 C4_5 C5_5 127.3(8) C14_5 C5_5 C4_5 121.3(7) C14_5 C5_5 C6_5 120.6(7) C4_5 C5_5 C6_5 118.0(8) C11_5 C6_5 C7_5 118.8(9) C11_5 C6_5 C5_5 117.9(9) C7_5 C6_5 C5_5 123.3(8) C8_5 C7_5 C6_5 119.3(10) C7_5 C8_5 C9_5 121.8(12) C10_5 C9_5 C8_5 119.1(11) C9_5 C10_5 C11_5 121.3(10) C10_5 C11_5 C6_5 119.7(11) C10_5 C11_5 C12_5 121.8(9) C6_5 C11_5 C12_5 118.5(9) C13_5 C12_5 C11_5 123.4(8) C12_5 C13_5 C14_5 120.0(9) O4_5 C14_5 C5_5 126.2(6) O4_5 C14_5 C13_5 114.7(7) C5_5 C14_5 C13_5 119.0(7) O1_6 P1_6 O2_6 112.73(19) O1_6 P1_6 O3_6 113.9(2) O2_6 P1_6 O3_6 109.7(2) O1_6 P1_6 C1_6 106.6(2) O2_6 P1_6 C1_6 110.4(2) O3_6 P1_6 C1_6 103.0(2) O1_6 P1_6 Na2A 150.29(19) O2_6 P1_6 Na2A 73.48(16) O3_6 P1_6 Na2A 41.71(17) C1_6 P1_6 Na2A 97.35(19) P1_6 O1_6 Gd3 140.5(2) P1_6 O2_6 Gd4 139.7(2) P1_6 O2_6 Na2 121.5(2) Gd4 O2_6 Na2 85.02(17) P1_6 O3_6 Co2 116.1(2) P1_6 O3_6 Na2A 112.9(2) Co2 O3_6 Na2A 98.98(19) C14_6 O4_6 Co2 126.0(3) C4_6 N1_6 C1_6 119.1(4) C4_6 N1_6 Co2 123.7(4) C1_6 N1_6 Co2 117.1(3) N1_6 C1_6 C3_6 107.3(4) N1_6 C1_6 C2_6 113.2(4) C3_6 C1_6 C2_6 110.2(5) N1_6 C1_6 P1_6 104.5(3) C3_6 C1_6 P1_6 111.7(4) C2_6 C1_6 P1_6 109.9(3) N1_6 C4_6 C5_6 127.3(5) C14_6 C5_6 C4_6 121.1(5) C14_6 C5_6 C6_6 119.3(4) C4_6 C5_6 C6_6 119.5(5) C7_6 C6_6 C11_6 116.9(5) C7_6 C6_6 C5_6 123.1(5) C11_6 C6_6 C5_6 120.0(5) C8_6 C7_6 C6_6 121.6(5) C7_6 C8_6 C9_6 120.1(6) C10_6 C9_6 C8_6 119.0(5) C9_6 C10_6 C11_6 121.8(5) C10_6 C11_6 C6_6 120.6(5) C10_6 C11_6 C12_6 121.1(5) C6_6 C11_6 C12_6 118.3(5) C13_6 C12_6 C11_6 122.0(5) C12_6 C13_6 C14_6 121.1(5) O4_6 C14_6 C5_6 125.5(4) O4_6 C14_6 C13_6 115.3(5) C5_6 C14_6 C13_6 119.2(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 O21 1.883(5) Co1 O4_5 1.890(4) Co1 N1_5 1.906(6) Co1 O3_5 1.927(4) Co1 N1 1.958(6) Co1 N2 1.983(5) Co2 O4_6 1.871(3) Co2 O22 1.893(4) Co2 N1_6 1.914(4) Co2 O3_6 1.932(3) Co2 N3 1.951(5) Co2 N4 1.972(4) Co2 Na2A 3.292(5) Gd1 O4_1 2.238(4) Gd1 O3_4 2.262(4) Gd1 O1_5 2.322(4) Gd1 O1_1 2.396(4) Gd1 O31 2.422(4) Gd1 O1_2 2.451(3) Gd1 N1_1 2.576(5) Gd1 Gd2 3.8913(4) Gd2 O3_3 2.234(3) Gd2 O4_2 2.284(4) Gd2 O2_5 2.333(4) Gd2 O1_2 2.363(4) Gd2 O1_1 2.452(3) Gd2 O32 2.466(4) Gd2 N1_2 2.511(4) Gd2 P1_2 3.3769(13) Gd2 Na1 3.598(4) Gd2 Na1A 3.881(6) Gd3 O4_3 2.220(3) Gd3 O3_2 2.244(3) Gd3 O1_6 2.301(3) Gd3 O1_3 2.402(3) Gd3 O33 2.441(4) Gd3 O1_4 2.504(3) Gd3 N1_3 2.569(4) Gd3 Gd4 3.8963(4) Gd4 O3_1 2.245(3) Gd4 O4_4 2.285(4) Gd4 O2_6 2.304(3) Gd4 O1_4 2.362(3) Gd4 O1_3 2.446(3) Gd4 O34 2.468(4) Gd4 N1_4 2.525(5) Gd4 Na2 3.307(5) Gd4 P1_4 3.3723(14) Na1 O51 2.005(9) Na1 O52 2.222(10) Na1 O52A 2.245(15) Na1 O4_2 2.345(6) Na1 O2_5 2.367(6) Na1 Na1A 2.602(8) Na1 P1_5 3.409(5) O52 O52A 1.038(16) O52 Na1A 3.014(14) Na1A O51A 1.955(15) Na1A O52A 2.195(14) Na1A O3_5 2.557(7) Na1A O32 2.572(7) Na1A O2_5 2.800(8) Na1A P1_5 3.255(6) Na2A O63A 1.500(18) Na2A O61A 1.812(13) Na2A O62A 2.039(14) Na2A O63 2.288(9) Na2A Na2 2.322(7) Na2A O22 2.341(6) Na2A O61 2.372(12) Na2A O3_6 2.380(6) Na2A P1_6 3.296(5) O61A O61 0.951(13) O61A Na2 2.325(13) O63A O63 1.276(19) O63A Na2 2.51(2) Na2 O61 1.851(12) Na2 O63 1.857(10) Na2 O62 2.070(13) Na2 O4_4 2.326(7) Na2 O34 2.547(7) Na2 O2_6 2.580(6) O21 C21 1.418(9) O22 C22 1.413(7) O31 C31 1.430(8) O32 C32 1.443(8) O33 C33 1.451(7) O34 C34 1.451(7) N1 C1 1.333(10) N1 C5 1.353(8) N2 C10 1.333(9) N2 C6 1.340(8) N3 C11 1.349(7) N3 C15 1.361(8) N4 C20 1.332(7) N4 C16 1.352(7) C1 C2 1.382(12) C2 C3 1.353(13) C3 C4 1.389(12) C4 C5 1.395(10) C5 C6 1.463(10) C6 C7 1.403(9) C7 C8 1.379(12) C8 C9 1.346(12) C9 C10 1.413(10) C11 C12 1.403(10) C12 C13 1.346(11) C13 C14 1.401(9) C14 C15 1.401(8) C15 C16 1.466(8) C16 C17 1.373(8) C17 C18 1.384(9) C18 C19 1.384(9) C19 C20 1.377(8) P1_1 O2_1 1.512(4) P1_1 O3_1 1.512(4) P1_1 O1_1 1.547(4) P1_1 C1_1 1.833(5) C1_1 N1_1 1.514(8) C1_1 C2_1 1.526(8) C1_1 C3_1 1.543(8) N1_1 C4_1 1.310(7) O4_1 C14_1 1.324(8) C4_1 C5_1 1.419(10) C5_1 C14_1 1.375(11) C5_1 C6_1 1.481(9) C6_1 C11_1 1.406(11) C6_1 C7_1 1.422(13) C7_1 C8_1 1.394(11) C8_1 C9_1 1.397(14) C9_1 C10_1 1.336(15) C10_1 C11_1 1.444(12) C11_1 C12_1 1.371(13) C12_1 C13_1 1.394(12) C13_1 C14_1 1.435(11) P1_2 O2_2 1.511(4) P1_2 O3_2 1.511(3) P1_2 O1_2 1.555(4) P1_2 C1_2 1.840(5) O4_2 C14_2 1.325(7) N1_2 C4_2 1.303(6) N1_2 C1_2 1.498(7) C1_2 C3_2 1.535(7) C1_2 C2_2 1.535(7) C4_2 C5_2 1.456(7) C5_2 C14_2 1.402(7) C5_2 C6_2 1.459(7) C6_2 C11_2 1.416(7) C6_2 C7_2 1.416(7) C7_2 C8_2 1.370(8) C8_2 C9_2 1.396(8) C9_2 C10_2 1.353(8) C10_2 C11_2 1.429(8) C11_2 C12_2 1.424(8) C12_2 C13_2 1.380(9) C13_2 C14_2 1.433(8) P1_3 O2_3 1.515(4) P1_3 O3_3 1.522(4) P1_3 O1_3 1.552(4) P1_3 C1_3 1.848(5) O4_3 C14_3 1.312(6) N1_3 C4_3 1.304(6) N1_3 C1_3 1.515(6) C1_3 C2_3 1.521(6) C1_3 C3_3 1.536(7) C4_3 C5_3 1.453(7) C5_3 C14_3 1.413(7) C5_3 C6_3 1.446(7) C6_3 C7_3 1.409(7) C6_3 C11_3 1.424(7) C7_3 C8_3 1.389(7) C8_3 C9_3 1.396(8) C9_3 C10_3 1.373(8) C10_3 C11_3 1.412(7) C11_3 C12_3 1.429(8) C12_3 C13_3 1.350(8) C13_3 C14_3 1.430(7) P1_4 O2_4 1.497(4) P1_4 O3_4 1.507(4) P1_4 O1_4 1.548(4) P1_4 C1_4 1.828(6) O4_4 C14_4 1.311(7) N1_4 C4_4 1.301(7) N1_4 C1_4 1.501(7) C1_4 C2_4 1.537(8) C1_4 C3_4 1.544(8) C4_4 C5_4 1.410(9) C5_4 C14_4 1.407(9) C5_4 C6_4 1.461(8) C6_4 C7_4 1.414(12) C6_4 C11_4 1.443(11) C7_4 C8_4 1.400(11) C8_4 C9_4 1.385(15) C9_4 C10_4 1.360(15) C10_4 C11_4 1.431(11) C11_4 C12_4 1.400(13) C12_4 C13_4 1.357(10) C13_4 C14_4 1.430(9) P1_5 O1_5 1.494(4) P1_5 O2_5 1.529(4) P1_5 O3_5 1.549(4) P1_5 C1_5 1.840(6) O4_5 C14_5 1.282(9) N1_5 C4_5 1.283(9) N1_5 C1_5 1.520(7) C1_5 C3_5 1.509(10) C1_5 C2_5 1.513(12) C4_5 C5_5 1.449(10) C5_5 C14_5 1.377(12) C5_5 C6_5 1.486(12) C6_5 C11_5 1.416(13) C6_5 C7_5 1.423(14) C7_5 C8_5 1.363(13) C8_5 C9_5 1.398(15) C9_5 C10_5 1.376(17) C10_5 C11_5 1.381(14) C11_5 C12_5 1.417(15) C12_5 C13_5 1.342(14) C13_5 C14_5 1.450(9) P1_6 O1_6 1.517(4) P1_6 O2_6 1.521(4) P1_6 O3_6 1.536(4) P1_6 C1_6 1.850(6) O4_6 C14_6 1.310(6) N1_6 C4_6 1.293(7) N1_6 C1_6 1.497(6) C1_6 C3_6 1.511(7) C1_6 C2_6 1.541(7) C4_6 C5_6 1.425(7) C5_6 C14_6 1.407(7) C5_6 C6_6 1.473(7) C6_6 C7_6 1.407(8) C6_6 C11_6 1.411(7) C7_6 C8_6 1.380(8) C8_6 C9_6 1.422(9) C9_6 C10_6 1.340(9) C10_6 C11_6 1.407(8) C11_6 C12_6 1.443(8) C12_6 C13_6 1.356(8) C13_6 C14_6 1.444(7)