#------------------------------------------------------------------------------ #$Date: 2020-03-05 02:01:47 +0200 (Thu, 05 Mar 2020) $ #$Revision: 248913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/33/7703385.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_7703385 loop_ _publ_author_name 'Kitagawa, Yuichi' 'Kumagai, Marina' 'Nakanishi, Takayuki' 'Fushimi, Koji' 'Hasegawa, Yasuchika' _publ_section_title ; First aggregation-induced emission of a Tb(iii) luminophore based on modulation of ligand-ligand charge transfer bands. ; _journal_issue 8 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 2431 _journal_page_last 2436 _journal_paper_doi 10.1039/d0dt00094a _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C47 H65 Gd N4 O6' _chemical_formula_sum 'C47 H65 Gd N4 O6' _chemical_formula_weight 939.28 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-02-16 _audit_creation_method ; Olex2 1.2-ac3 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2019-04-22 deposited with the CCDC. 2020-01-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.6930(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.4029(2) _cell_length_b 15.2786(2) _cell_length_c 26.4644(4) _cell_measurement_reflns_used 36735 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.0920 _cell_measurement_theta_min 2.5380 _cell_volume 5416.95(14) _computing_cell_refinement 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.892 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -19.00 6.00 0.50 0.60 -- 5.00 5.00 -22.00 50 2 \w -96.00 44.00 0.50 0.60 -- -7.30 5.00 -22.00 280 3 \w -7.00 19.00 0.50 0.60 -- 5.00 60.00 -90.00 52 4 \w 67.00 94.00 0.50 0.60 -- 5.00 43.00 -30.00 54 5 \w -50.00 -24.00 0.50 0.60 -- 5.00 43.00 -30.00 52 6 \w 21.00 77.00 0.50 0.60 -- -7.30 57.00 30.00 112 7 \w -85.00 -40.00 0.50 0.60 -- -7.30 57.00 30.00 90 8 \w -97.00 82.00 0.50 0.60 -- -7.30 43.00 -90.00 358 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RCD3): quarter-chi single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0395837000 _diffrn_orient_matrix_UB_12 -0.0013646000 _diffrn_orient_matrix_UB_13 -0.0171908000 _diffrn_orient_matrix_UB_21 0.0349690000 _diffrn_orient_matrix_UB_22 -0.0034910000 _diffrn_orient_matrix_UB_23 0.0205595000 _diffrn_orient_matrix_UB_31 -0.0038766000 _diffrn_orient_matrix_UB_32 -0.0462490000 _diffrn_orient_matrix_UB_33 -0.0010490000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.892 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 78628 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.892 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.034 _diffrn_reflns_theta_min 2.037 _diffrn_source 'Rotating-anode X-ray tube (dual wavelength)' _diffrn_source_type 'Rigaku (Mo) X-ray DW Source' _exptl_absorpt_coefficient_mu 1.267 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73288 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour white _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 1.152 _exptl_crystal_description block _exptl_crystal_F_000 1948 _exptl_crystal_size_max 0.577 _exptl_crystal_size_mid 0.199 _exptl_crystal_size_min 0.19 _refine_diff_density_max 0.746 _refine_diff_density_min -1.207 _refine_diff_density_rms 0.215 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.133 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 541 _refine_ls_number_reflns 12885 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.133 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0337 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+7.3717P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1063 _refine_ls_wR_factor_ref 0.1236 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9624 _reflns_number_total 12885 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL gdtmhdpq_a.res in P2(1)/c gdtmhdpq.res created by SHELXL-2016/6 at 15:40:59 on 16-Feb-2018 REM Old TITL Gdtmhdpq in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.112, Rweak 0.002, Alpha 0.026, Orientation as input REM Formula found by SHELXT: C49 N4 O10 Gd CELL 0.71073 13.4029 15.2786 26.4644 90 91.693 90 ZERR 4 0.0002 0.0002 0.0004 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Gd UNIT 188 260 16 24 4 L.S. 30 PLAN 15 SIZE 0.19 0.199 0.577 BOND $H LIST 6 fmap 2 ACTA ABIN REM REM REM WGHT 0.064900 7.371700 FVAR 0.93137 GD0A 5 0.264712 0.749651 0.391490 11.00000 0.01148 0.01656 = 0.01535 -0.00033 0.00019 -0.00184 O4AA 4 0.166879 0.764336 0.463629 11.00000 0.01542 0.02308 = 0.02140 0.00080 0.00173 0.00160 O5AA 4 0.425460 0.704723 0.366883 11.00000 0.01542 0.02661 = 0.02197 0.00187 0.00129 0.00120 O6AA 4 0.282825 0.608353 0.424673 11.00000 0.01619 0.01812 = 0.02651 0.00009 -0.00382 -0.00338 O7AA 4 0.155929 0.867143 0.377876 11.00000 0.01798 0.02203 = 0.02162 0.00257 0.00267 0.00285 O8AA 4 0.274423 0.766698 0.304442 11.00000 0.01265 0.03450 = 0.02002 -0.00027 0.00157 0.00072 O 4 0.129906 0.667065 0.362889 11.00000 0.01751 0.01962 = 0.02811 0.00280 -0.00691 -0.00582 N0AA 3 0.381191 0.774070 0.469666 11.00000 0.01700 0.02031 = 0.01786 -0.00125 0.00230 -0.00190 N1AA 3 0.383699 0.886436 0.390654 11.00000 0.01965 0.01829 = 0.02198 0.00172 -0.00253 -0.00319 N2AA 3 0.678851 1.027131 0.461682 11.00000 0.02163 0.02707 = 0.04830 -0.01315 0.00505 -0.00921 N 3 0.673413 0.911229 0.545112 11.00000 0.02078 0.02966 = 0.03923 -0.01283 -0.00842 0.00388 C0AA 1 0.533213 0.957198 0.423751 11.00000 0.01913 0.02103 = 0.02773 -0.00513 0.00467 -0.00500 C1AA 1 0.377674 0.720300 0.509193 11.00000 0.02405 0.02187 = 0.01958 -0.00249 0.00153 -0.00430 AFIX 43 H1AA 2 0.326099 0.679644 0.509950 11.00000 -1.20000 AFIX 0 C2AA 1 0.608816 0.963498 0.464602 11.00000 0.01559 0.02165 = 0.03701 -0.01194 0.00240 -0.00211 C3AA 1 0.457934 0.893905 0.426502 11.00000 0.01722 0.01804 = 0.02175 -0.00409 0.00264 -0.00247 C4AA 1 0.029266 0.850827 0.437299 11.00000 0.01602 0.02554 = 0.02144 -0.00287 0.00232 0.00138 AFIX 43 H4AA 2 -0.034592 0.868447 0.445640 11.00000 -1.20000 AFIX 0 C5AA 1 0.456210 0.833713 0.469321 11.00000 0.01278 0.01769 = 0.02140 -0.00480 0.00134 -0.00125 C6AA 1 0.067287 0.881758 0.391866 11.00000 0.02256 0.01519 = 0.02173 -0.00138 -0.00592 0.00014 C7AA 1 0.338189 0.758002 0.270294 11.00000 0.02143 0.02806 = 0.01922 -0.00030 0.00006 -0.00087 C8AA 1 0.532098 1.013232 0.382338 11.00000 0.03217 0.02385 = 0.03402 0.00036 0.00711 -0.00916 AFIX 43 H8AA 2 0.581266 1.055703 0.379305 11.00000 -1.20000 AFIX 0 C9AA 1 0.035365 0.767990 0.521137 11.00000 0.02054 0.02576 = 0.02327 0.00128 0.00466 -0.00010 C0BA 1 0.446706 0.721602 0.549294 11.00000 0.03100 0.02744 = 0.02023 0.00247 -0.00304 0.00196 AFIX 43 H0BA 2 0.441221 0.682540 0.576019 11.00000 -1.20000 AFIX 0 C1BA 1 0.523476 0.781519 0.549001 11.00000 0.02405 0.02730 = 0.02570 -0.00471 -0.00959 0.00377 AFIX 43 H1BA 2 0.571011 0.783251 0.575303 11.00000 -1.20000 AFIX 0 C2BA 1 0.137112 0.529760 0.402796 11.00000 0.01855 0.01971 = 0.03781 0.00244 -0.00495 -0.00676 AFIX 43 H2BA 2 0.103731 0.476986 0.406890 11.00000 -1.20000 AFIX 0 C3BA 1 0.080984 0.795176 0.470970 11.00000 0.01605 0.01877 = 0.01750 -0.00454 0.00002 -0.00521 C4BA 1 0.477068 0.712014 0.328007 11.00000 0.01600 0.02803 = 0.02575 0.00020 0.00240 0.00177 C5BA 1 0.528496 0.839589 0.508432 11.00000 0.01585 0.02003 = 0.02441 -0.00607 -0.00158 0.00174 C6BA 1 0.300524 0.779068 0.216144 11.00000 0.02454 0.05294 = 0.01966 0.00174 -0.00033 0.00662 C7BA 1 0.230361 0.539976 0.427350 11.00000 0.01587 0.01920 = 0.02421 0.00002 0.00046 0.00133 C8BA 1 0.606283 0.906109 0.505802 11.00000 0.01505 0.02543 = 0.03110 -0.01162 -0.00228 0.00182 C9BA 1 0.437623 0.735063 0.279917 11.00000 0.01912 0.05064 = 0.02214 0.00364 0.00578 0.00467 AFIX 43 H9BA 2 0.480525 0.734978 0.252932 11.00000 -1.20000 AFIX 0 C0CA 1 0.090920 0.594030 0.372447 11.00000 0.01621 0.02109 = 0.02535 -0.00595 -0.00226 -0.00243 C1CA 1 0.055189 1.025207 0.347407 11.00000 0.04439 0.02457 = 0.03357 0.00625 -0.00986 0.00334 AFIX 137 H1CA 2 0.061078 1.055792 0.379042 11.00000 -1.50000 H1CB 2 0.016890 1.059814 0.323579 11.00000 -1.50000 H1CC 2 0.120484 1.015035 0.334643 11.00000 -1.50000 AFIX 0 C2CA 1 0.002874 0.937679 0.355293 11.00000 0.02808 0.02290 = 0.02387 0.00019 -0.00497 0.00623 C3CA 1 -0.013668 0.580707 0.348022 11.00000 0.01705 0.02430 = 0.03256 0.00057 -0.00874 -0.00349 C4CA 1 0.106377 0.795452 0.564550 11.00000 0.04138 0.09100 = 0.02073 -0.00228 0.00269 -0.01404 AFIX 137 H4CA 2 0.172159 0.773767 0.558449 11.00000 -1.50000 H4CB 2 0.083407 0.771682 0.595708 11.00000 -1.50000 H4CC 2 0.108156 0.858153 0.566755 11.00000 -1.50000 AFIX 0 C5CA 1 0.743373 1.030987 0.500854 11.00000 0.02128 0.03152 = 0.05670 -0.01809 0.00338 -0.00682 AFIX 43 H5CA 2 0.792458 1.074015 0.500973 11.00000 -1.20000 AFIX 0 C6CA 1 0.384329 0.941305 0.351864 11.00000 0.03088 0.02574 = 0.02329 0.00189 -0.00262 -0.00174 AFIX 43 H6CA 2 0.333413 0.937054 0.327341 11.00000 -1.20000 AFIX 0 C7CA 1 0.272413 0.466011 0.461274 11.00000 0.01794 0.02051 = 0.03889 0.00487 -0.00293 0.00050 C8CA 1 0.384791 0.477866 0.471090 11.00000 0.01922 0.02793 = 0.05388 0.00884 -0.00830 0.00191 AFIX 137 H8CA 2 0.418273 0.476953 0.439524 11.00000 -1.50000 H8CB 2 0.409629 0.431178 0.492229 11.00000 -1.50000 H8CC 2 0.396908 0.532895 0.487670 11.00000 -1.50000 AFIX 0 C9CA 1 0.457472 1.005048 0.345984 11.00000 0.04216 0.02569 = 0.02827 0.00778 0.00337 -0.00715 AFIX 43 H9CA 2 0.455747 1.041517 0.317835 11.00000 -1.20000 AFIX 0 C0DA 1 -0.067346 0.807499 0.529877 11.00000 0.03052 0.04445 = 0.03461 0.00889 0.01571 0.00886 AFIX 137 H0DA 2 -0.063683 0.870051 0.527050 11.00000 -1.50000 H0DB 2 -0.088511 0.792042 0.563048 11.00000 -1.50000 H0DC 2 -0.114415 0.785243 0.505027 11.00000 -1.50000 AFIX 0 C1DA 1 0.589564 0.694024 0.334994 11.00000 0.01409 0.04873 = 0.02785 0.00296 0.00222 0.00457 C2DA 1 0.191288 0.748835 0.209901 11.00000 0.03291 0.11457 = 0.02089 -0.00454 -0.00609 -0.00440 AFIX 137 H2DA 2 0.187938 0.686471 0.213933 11.00000 -1.50000 H2DB 2 0.165879 0.764567 0.176841 11.00000 -1.50000 H2DC 2 0.151927 0.776615 0.235034 11.00000 -1.50000 AFIX 0 C3DA 1 0.740753 0.974024 0.541314 11.00000 0.01832 0.03618 = 0.05122 -0.02163 -0.00977 0.00040 AFIX 43 H3DA 2 0.788728 0.980111 0.567186 11.00000 -1.20000 AFIX 0 C4DA 1 0.254619 0.375262 0.438116 11.00000 0.02720 0.02391 = 0.06193 0.00390 -0.00618 -0.00048 AFIX 137 H4DA 2 0.184188 0.365358 0.433606 11.00000 -1.50000 H4DB 2 0.282775 0.331430 0.460272 11.00000 -1.50000 H4DC 2 0.285744 0.372121 0.405958 11.00000 -1.50000 AFIX 0 C5DA 1 -0.102283 0.955041 0.373840 11.00000 0.03102 0.05917 = 0.04839 0.01576 -0.00286 0.01661 AFIX 137 H5DA 2 -0.137291 0.900555 0.376826 11.00000 -1.50000 H5DB 2 -0.137565 0.992140 0.350115 11.00000 -1.50000 H5DC 2 -0.098006 0.983327 0.406223 11.00000 -1.50000 AFIX 0 C6DA 1 0.026997 0.668794 0.520526 11.00000 0.05107 0.02658 = 0.06106 0.01014 0.03094 0.00335 AFIX 137 H6DA 2 -0.017392 0.651060 0.493289 11.00000 -1.50000 H6DB 2 0.001362 0.648986 0.552029 11.00000 -1.50000 H6DC 2 0.091735 0.643675 0.515876 11.00000 -1.50000 AFIX 0 C7DA 1 -0.082046 0.649302 0.370173 11.00000 0.01932 0.05783 = 0.05349 -0.01262 -0.00618 0.00146 AFIX 137 H7DA 2 -0.091099 0.637004 0.405315 11.00000 -1.50000 H7DB 2 -0.145577 0.647998 0.352460 11.00000 -1.50000 H7DC 2 -0.052619 0.706195 0.366725 11.00000 -1.50000 AFIX 0 C8DA 1 0.307366 0.877553 0.209040 11.00000 0.07321 0.06259 = 0.05311 0.02546 -0.01930 0.00280 AFIX 137 H8DA 2 0.261519 0.906090 0.230843 11.00000 -1.50000 H8DB 2 0.290815 0.892059 0.174506 11.00000 -1.50000 H8DC 2 0.374088 0.896729 0.217281 11.00000 -1.50000 AFIX 0 C 1 0.361999 0.732440 0.176367 11.00000 0.05350 0.12589 = 0.01854 -0.00435 0.00424 0.03235 AFIX 137 HA 2 0.426962 0.758713 0.175259 11.00000 -1.50000 HB 2 0.328881 0.737703 0.143847 11.00000 -1.50000 HC 2 0.368685 0.671679 0.185063 11.00000 -1.50000 AFIX 0 C0EA 1 -0.003460 0.887675 0.304872 11.00000 0.06051 0.03719 = 0.02688 -0.00461 -0.02064 0.00815 AFIX 137 H0EA 2 0.062553 0.878786 0.292713 11.00000 -1.50000 H0EB 2 -0.042013 0.921015 0.280536 11.00000 -1.50000 H0EC 2 -0.034873 0.832007 0.309889 11.00000 -1.50000 AFIX 0 C1EA 1 0.220331 0.472446 0.511912 11.00000 0.03685 0.04350 = 0.03730 0.01750 -0.00107 0.00424 AFIX 137 H1EA 2 0.233796 0.528608 0.526883 11.00000 -1.50000 H1EB 2 0.244919 0.427213 0.534166 11.00000 -1.50000 H1EC 2 0.149649 0.465549 0.506412 11.00000 -1.50000 AFIX 0 C2EA 1 0.623744 0.628128 0.296053 11.00000 0.02599 0.05559 = 0.07288 -0.01370 -0.00489 0.00987 AFIX 137 H2EA 2 0.585676 0.575220 0.298871 11.00000 -1.50000 H2EB 2 0.693272 0.615473 0.301960 11.00000 -1.50000 H2EC 2 0.613858 0.652101 0.262749 11.00000 -1.50000 AFIX 0 C3EA 1 -0.006961 0.597358 0.292079 11.00000 0.02945 0.08823 = 0.03414 -0.01397 -0.00873 -0.00775 AFIX 137 H3EA 2 0.021245 0.654240 0.286709 11.00000 -1.50000 H3EB 2 -0.072530 0.594774 0.276541 11.00000 -1.50000 H3EC 2 0.034671 0.553663 0.277362 11.00000 -1.50000 AFIX 0 C5EA 1 -0.058675 0.491397 0.357691 11.00000 0.03510 0.03647 = 0.13170 0.02109 -0.04347 -0.02006 AFIX 137 H5EA 2 -0.023940 0.447917 0.338805 11.00000 -1.50000 H5EB 2 -0.127901 0.491685 0.347288 11.00000 -1.50000 H5EC 2 -0.052669 0.478060 0.393098 11.00000 -1.50000 AFIX 0 C6EA 1 0.645308 0.779711 0.327376 11.00000 0.02438 0.06470 = 0.08596 -0.02572 -0.00443 0.00046 AFIX 137 H6EA 2 0.630293 0.801803 0.294054 11.00000 -1.50000 H6EB 2 0.715822 0.769650 0.331248 11.00000 -1.50000 H6EC 2 0.624929 0.821665 0.352027 11.00000 -1.50000 AFIX 0 C7EA 1 0.611908 0.658439 0.387302 11.00000 0.02976 0.22436 = 0.05046 0.05690 0.00744 0.04844 AFIX 137 H7EA 2 0.588714 0.699021 0.412036 11.00000 -1.50000 H7EB 2 0.682606 0.650347 0.391990 11.00000 -1.50000 H7EC 2 0.578618 0.603311 0.391156 11.00000 -1.50000 AFIX 0 HKLF 4 REM gdtmhdpq_a.res in P2(1)/c REM R1 = 0.0337 for 9624 Fo > 4sig(Fo) and 0.0504 for all 12885 data REM 541 parameters refined using 0 restraints END WGHT 0.0648 7.5304 REM Highest difference peak 0.746, deepest hole -1.207, 1-sigma level 0.215 Q1 1 0.3438 0.7799 0.1464 11.00000 0.05 0.75 Q2 1 0.3187 0.8065 0.1358 11.00000 0.05 0.74 Q3 1 0.3191 0.6988 0.1785 11.00000 0.05 0.73 Q4 1 0.2599 0.7613 0.1172 11.00000 0.05 0.71 Q5 1 0.2683 0.8827 0.1696 11.00000 0.05 0.71 Q6 1 0.3639 0.8419 0.1378 11.00000 0.05 0.70 Q7 1 0.2662 0.7445 0.1521 11.00000 0.05 0.70 Q8 1 0.2915 0.9025 0.1388 11.00000 0.05 0.69 Q9 1 0.3455 0.8048 0.1126 11.00000 0.05 0.69 Q10 1 0.3113 0.8594 0.1467 11.00000 0.05 0.68 Q11 1 0.2175 0.8434 0.1632 11.00000 0.05 0.68 Q12 1 0.2637 0.9574 0.1406 11.00000 0.05 0.67 Q13 1 0.2025 0.7457 0.1347 11.00000 0.05 0.65 Q14 1 0.1665 0.8023 0.1693 11.00000 0.05 0.65 Q15 1 0.2148 0.7952 0.1407 11.00000 0.05 0.65 REM The information below was added by Olex2. REM REM R1 = 0.0337 for 9624 Fo > 4sig(Fo) and 0.0504 for all 79950 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.75, deepest hole -1.21 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0504 REM R1_gt = 0.0337 REM wR_ref = 0.1236 REM GOOF = 1.133 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 79950 REM Reflections_gt = 9624 REM Parameters = n/a REM Hole = -1.21 REM Peak = 0.75 REM Flack = n/a ; _cod_data_source_file d0dt00094a2.cif _cod_data_source_block gdtmhdpq _cod_depositor_comments 'Adding full bibliography for 7703382--7703385.cif.' _cod_database_code 7703385 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C47 H65 Gd N4 O6' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.795 _shelx_estimated_absorpt_t_min 0.529 _reflns_odcompleteness_completeness 99.85 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C1AA(H1AA), C4AA(H4AA), C8AA(H8AA), C0BA(H0BA), C1BA(H1BA), C2BA(H2BA), C9BA(H9BA), C5CA(H5CA), C6CA(H6CA), C9CA(H9CA), C3DA(H3DA) 2.b Idealised Me refined as rotating group: C1CA(H1CA,H1CB,H1CC), C4CA(H4CA,H4CB,H4CC), C8CA(H8CA,H8CB,H8CC), C0DA(H0DA, H0DB,H0DC), C2DA(H2DA,H2DB,H2DC), C4DA(H4DA,H4DB,H4DC), C5DA(H5DA,H5DB,H5DC), C6DA(H6DA,H6DB,H6DC), C7DA(H7DA,H7DB,H7DC), C8DA(H8DA,H8DB,H8DC), C(HA,HB,HC), C0EA(H0EA,H0EB,H0EC), C1EA(H1EA,H1EB,H1EC), C2EA(H2EA,H2EB,H2EC), C3EA(H3EA, H3EB,H3EC), C5EA(H5EA,H5EB,H5EC), C6EA(H6EA,H6EB,H6EC), C7EA(H7EA,H7EB,H7EC) ; _shelx_fab_file ; -18 0 2 4.6406 -2.9104 -18 0 4 -2.1298 -1.4750 -18 1 1 1.2146 0.3492 -18 1 2 0.2602 1.8099 -18 1 3 0.9881 -0.5330 -18 1 4 2.7491 -1.6129 -18 2 1 -3.2108 -0.0362 -17 0 2 1.2803 5.5674 -17 0 4 6.5444 -3.7906 -17 0 6 -8.0640 -1.3319 -17 0 8 1.0833 2.4136 -17 0 10 3.6672 1.5447 -17 1 1 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14 6 12 1.8802 -0.1555 14 6 13 -5.3156 -0.0647 14 6 14 -1.3344 0.1332 14 6 15 0.5820 0.1087 14 6 16 -3.2681 -0.1329 14 7 0 13.0404 -0.0230 14 7 1 -4.6074 0.1114 14 7 2 -9.3024 0.1786 14 7 3 4.6390 0.1810 14 7 4 -2.4752 0.0409 14 7 5 -4.7986 -0.1613 14 7 6 9.0493 -0.1166 14 7 7 4.6508 -0.2501 14 7 8 -3.4724 0.1953 14 7 9 -0.9491 0.0190 14 7 10 -4.4263 -0.3449 14 7 11 -2.7572 0.2090 14 7 12 4.6691 0.4606 14 7 13 3.3894 0.1901 14 7 14 -0.4502 -0.8077 14 7 15 -3.2633 -0.2593 14 7 16 -2.8499 0.9779 14 8 0 -1.0323 0.1065 14 8 1 0.3403 -0.0227 14 8 2 11.0148 -0.2613 14 8 3 -3.4724 0.2433 14 8 4 -10.6378 -0.3081 14 8 5 3.8138 0.0533 14 8 6 0.7240 0.3083 14 8 7 -2.3173 -0.4202 14 8 8 6.4063 0.3352 14 8 9 -0.5228 0.3670 14 8 10 -2.2794 -0.2521 14 8 11 3.8109 -0.1201 14 8 12 -3.5478 -0.3707 14 8 13 -5.1324 -0.1932 14 8 14 3.3016 0.5349 14 8 15 3.1776 0.2406 14 9 0 -2.7537 0.4264 14 9 1 3.3009 0.1286 14 9 2 0.7830 0.5093 14 9 3 -1.3444 0.0591 14 9 4 3.0915 -0.3618 14 9 5 -0.5258 0.0110 14 9 6 -3.2291 -0.6675 14 9 7 2.1354 0.0018 14 9 8 -0.9795 0.4166 14 9 9 -5.0760 -0.3387 14 9 10 1.7268 0.2202 14 9 11 7.6218 0.2815 14 9 12 1.8065 0.2586 14 9 13 -5.4034 -0.0653 14 9 14 -3.1420 -0.9008 14 9 15 0.7658 0.1157 14 10 0 -3.1529 -0.3333 14 10 1 1.3873 0.1664 14 10 2 4.3076 0.5244 14 10 3 -1.1879 0.0878 14 10 4 -3.3445 0.0423 14 10 5 0.1751 0.0317 14 10 6 2.3239 -0.3812 14 10 7 3.4430 -0.4861 14 10 8 -1.6033 0.1266 14 10 13 4.2877 -0.4063 14 11 0 -2.5284 0.2344 14 11 1 0.1762 0.2539 14 11 2 1.4201 0.4016 14 11 3 3.5866 -0.0384 14 11 4 2.3157 0.1343 14 11 5 -3.6403 0.1048 14 11 6 -2.1731 -0.4174 14 12 0 -3.0862 -0.1631 14 12 1 -2.7746 0.4959 14 12 2 0.7633 -0.1671 14 12 3 1.5172 0.0243 14 12 4 0.7020 0.4384 14 13 1 0.2647 0.3515 14 13 2 -0.6650 0.3079 15 0 0 17.5706 -4.3438 15 0 2 -2.1570 -1.5511 15 0 4 -12.8347 3.0235 15 0 6 12.4154 1.4115 15 0 8 3.1549 -2.3481 15 0 10 -16.7567 -2.0017 15 0 12 14.2748 1.9477 15 0 14 -2.4148 2.2782 15 1 0 -10.1943 2.7839 15 1 1 2.3265 -0.7957 15 1 2 16.9016 -1.9779 15 1 3 0.5983 -0.4704 15 1 4 -8.0217 -0.8099 15 1 5 -2.0833 0.0807 15 1 6 -8.8956 1.3623 15 1 7 2.2831 0.0912 15 1 8 16.2645 1.1101 15 1 9 -2.1117 0.7757 15 1 10 -7.1035 -1.4008 15 1 11 1.6755 0.0613 15 1 12 -6.1388 -1.2186 15 1 13 -0.8606 -0.7541 15 1 14 8.4151 0.6086 15 1 15 0.5117 -0.3887 15 2 0 -5.7079 -0.9667 15 2 1 -5.2671 0.3494 15 2 2 -2.4496 -0.0797 15 2 3 4.5671 0.2138 15 2 4 12.2475 0.1875 15 2 5 -1.8710 -0.6122 15 2 6 -12.4228 -0.3261 15 2 7 0.9830 -0.7852 15 2 8 3.4929 0.5610 15 2 9 -2.1976 0.2562 15 2 10 4.3075 0.3930 15 2 11 2.2217 0.9648 15 2 12 -2.3593 -0.2235 15 2 13 0.3631 0.2581 15 2 14 -4.5023 -0.7327 15 2 15 -2.6752 -0.3434 15 2 16 6.0418 -0.4751 15 2 17 3.6638 -0.8614 15 3 0 1.2253 0.5968 15 3 1 2.6702 0.2354 15 3 2 -5.7015 -0.1183 15 3 3 -5.0647 -0.1698 15 3 4 4.8152 -0.5732 15 3 5 -1.6647 0.4030 15 3 6 -1.4412 -0.2936 15 3 7 10.8129 -0.1792 15 3 8 -1.2812 0.4092 15 3 9 -10.5413 -0.5020 15 3 10 0.8431 -0.2862 15 3 11 1.7677 -0.3823 15 3 12 2.3770 0.5754 15 3 13 5.3975 0.6443 15 3 14 -2.4228 0.2443 15 4 0 8.0458 0.0274 15 4 1 5.6989 0.3802 15 4 2 -2.3365 0.1986 15 4 3 6.2163 0.5738 15 4 4 -0.9466 0.0351 15 4 5 -14.0053 -0.0753 15 4 6 1.5019 0.0394 15 4 7 6.1653 -0.1967 15 4 8 0.1290 -0.1088 15 4 9 8.0713 0.0719 15 4 10 -3.2221 -0.2910 15 4 11 -11.6778 0.0973 15 4 12 4.4831 0.0646 15 4 13 6.1746 -0.5099 15 4 14 -3.3448 -0.1539 15 5 0 -9.9663 0.3180 15 5 1 -4.7658 -0.4336 15 5 2 7.1964 -0.1493 15 5 3 6.4858 -0.7443 15 5 4 -1.6995 -0.1587 15 5 5 -0.1510 0.4489 15 5 6 -4.7090 -0.0403 15 5 7 -5.7327 0.5181 15 5 8 8.7423 0.3994 15 5 9 1.6509 -0.2180 15 5 10 -8.7801 -0.1854 15 5 11 4.3495 -0.1282 15 5 12 6.5031 -0.4362 15 5 13 -5.7878 0.0213 15 5 14 -1.0402 0.4838 15 6 0 3.4340 0.2119 15 6 1 -4.2489 0.6925 15 6 2 -5.7021 0.0797 15 6 3 4.4644 -0.1313 15 6 4 4.9280 -0.2145 15 6 5 -4.1590 -0.6125 15 6 6 -4.4208 -0.0380 15 6 7 3.3836 -0.1553 15 6 8 4.4584 0.3778 15 6 9 0.5241 0.2844 15 6 10 -4.5636 -0.0982 15 6 11 -5.0231 0.2264 15 6 12 -0.3465 -0.0948 15 6 13 5.2802 0.0099 15 6 14 5.3906 -0.4128 15 7 0 0.1812 0.4144 15 7 1 -6.5089 -0.2175 15 7 2 4.0281 -0.4095 15 7 3 3.1764 0.2157 15 7 4 -1.6638 -0.1285 15 7 5 1.4524 0.3631 15 7 6 -5.4573 0.0117 15 7 7 -5.8156 -0.1244 15 7 8 9.2193 0.1653 15 7 9 5.2883 -0.2408 15 7 10 -3.4156 0.0838 15 7 11 -0.9124 -0.0413 15 7 12 -4.1145 0.0013 15 7 13 -3.4962 -0.0554 15 8 0 -2.6135 -0.0237 15 8 1 4.0536 -0.0843 15 8 2 -2.1246 0.5289 15 8 3 -5.1645 -0.2467 15 8 4 6.6453 -0.3946 15 8 7 -2.4677 0.3657 15 8 8 -1.0414 0.3028 15 8 9 -0.8370 0.0088 15 8 10 5.7311 0.4148 15 8 11 2.3562 -0.0590 15 8 12 -2.8175 -0.6069 15 8 13 -2.0122 0.2543 15 9 0 2.2469 -0.5643 15 9 1 -0.8789 -0.3405 15 9 2 -2.3352 0.3642 15 9 3 -2.4339 0.1432 15 9 4 -0.3142 -0.0833 15 9 5 0.8898 0.1617 15 10 0 1.0369 -0.3191 15 10 1 3.1932 -0.3734 15 10 2 -0.9684 -0.1834 15 10 3 0.2545 -0.4098 15 10 4 -0.6205 0.6902 15 10 5 -4.9633 -0.1321 15 10 6 0.3570 -0.5727 15 11 0 1.3093 0.0966 15 11 1 -2.6019 0.0957 15 11 2 0.4772 -1.3320 15 11 3 3.0936 -0.0084 15 11 4 -1.4957 -0.0704 15 11 5 -0.5701 -0.2586 15 11 6 -1.0629 1.3282 15 11 7 -2.7667 -0.2612 16 0 0 -4.9739 5.1193 16 0 2 10.5995 -3.4417 16 0 4 -5.6019 -0.9013 16 0 6 -6.8523 2.4731 16 0 8 11.1417 1.4714 16 0 10 -2.7439 -2.4503 16 1 0 -11.5214 0.6405 16 1 1 -1.1545 -0.0938 16 1 2 2.1096 0.8037 16 1 3 -1.7224 0.3938 16 1 4 9.0175 -0.8963 16 1 5 5.8049 -0.1634 16 1 6 -10.7795 -0.9058 16 1 7 -7.4049 -0.3481 16 1 8 1.6070 1.3962 16 1 9 4.1313 -0.2697 16 1 10 5.3808 1.2965 16 1 11 1.2198 0.4181 16 2 0 0.6187 0.4847 16 2 1 -1.4945 -0.7312 16 2 2 -10.6139 -0.2947 16 2 3 -2.9635 0.4575 16 2 4 11.5533 -0.2762 16 2 5 2.0178 0.2652 16 2 6 -4.1799 0.0168 16 2 7 3.2221 0.2114 16 2 8 -3.4581 -0.2411 16 2 9 -6.5794 -0.5399 16 2 10 4.4268 -0.0302 16 2 11 4.2840 -0.3663 16 3 0 11.6722 -0.1016 16 3 1 3.6925 0.2297 16 3 2 -11.0853 0.2095 16 3 3 -0.9357 -0.1786 16 3 4 3.3017 0.1327 16 3 5 -0.7669 -0.0777 16 3 6 5.5561 -0.2624 16 3 7 -3.7899 0.4647 16 3 8 -7.6055 0.2583 16 3 9 8.6967 -0.1628 16 3 10 3.5619 -0.3168 16 3 11 -6.4303 -0.2741 16 4 0 2.2662 -0.0911 16 4 1 -2.2629 -1.0261 16 4 2 3.1140 0.3300 16 4 3 -0.9229 0.0328 16 4 4 -6.4524 -0.2054 16 4 5 9.4469 0.4046 16 4 6 3.5907 -0.0330 16 4 7 -11.3261 0.0184 16 4 8 1.7653 0.0993 16 4 9 2.5572 0.0734 16 4 10 -4.3410 0.1914 16 4 11 6.4098 -0.1496 16 5 0 -1.1651 -0.2373 16 5 1 1.6575 0.6795 16 5 2 -0.2028 -0.1500 16 5 3 -6.8376 -0.2477 16 5 4 1.7190 0.2512 16 5 5 5.6838 -0.5558 16 5 6 -1.4221 -0.0707 16 5 7 0.3529 0.2057 16 5 8 0.5101 -0.1028 16 5 9 -3.1314 0.0093 16 5 10 0.3383 0.2600 16 5 11 0.2951 0.0159 16 6 0 2.0727 -0.1156 16 6 1 0.9562 -0.2923 16 6 2 -0.1250 0.2039 16 6 3 -0.9262 0.2347 16 6 4 -1.3395 0.1395 16 6 5 0.6911 0.6517 16 6 6 -1.0932 -0.2222 16 6 7 -2.5252 -0.3052 16 6 8 2.3295 0.0741 16 6 9 3.0999 -0.2831 16 6 10 0.8063 -0.1650 16 6 11 -1.4216 -0.1006 16 7 0 -2.9557 0.0963 16 7 1 1.4514 -0.0930 16 7 2 1.8784 -0.3759 16 7 3 -1.7125 -0.0539 16 7 4 2.4577 0.1054 16 7 8 -5.9042 -0.0902 16 7 9 -1.7835 -0.0680 16 7 10 7.9759 0.2757 16 7 11 3.1570 -0.1474 16 8 0 2.7670 0.1426 16 8 1 2.6025 -0.1960 16 8 2 -3.7658 0.5097 16 8 3 -3.1476 -0.0722 17 0 0 -7.7056 2.5834 17 0 2 5.4527 1.7642 17 0 4 -1.3622 -2.3182 17 0 6 2.3425 -1.1752 17 1 0 -2.3606 -2.1120 17 1 1 0.7651 1.1375 17 1 2 -3.8798 0.9127 17 1 3 -1.1701 0.1695 17 1 4 3.4192 1.1480 17 1 5 0.2800 -0.2887 17 1 6 -0.6847 -1.3161 17 2 0 6.6810 0.7115 17 2 1 -0.0923 0.3480 17 2 2 -4.0077 0.0576 17 2 3 0.3488 -0.4995 17 2 4 -3.0186 -0.1115 17 2 5 -4.7541 0.5165 17 2 6 8.0854 -0.1379 17 2 7 4.2178 -0.0237 17 3 0 1.6689 0.2699 17 3 1 0.0041 -0.0878 17 3 2 5.2150 0.3929 17 3 3 1.4059 0.5824 17 3 4 -9.4121 0.0357 17 3 5 0.8246 -0.4575 17 3 6 5.2015 -0.2552 17 3 7 -3.6894 -0.1957 17 4 1 1.9627 0.2812 17 4 2 6.6182 0.2501 17 4 3 -4.0296 -0.6176 17 4 4 -4.6276 0.3658 17 4 5 2.5520 -0.1717 17 4 6 1.8327 -0.3211 17 4 7 2.4805 0.0640 17 4 8 0.1554 -0.5465 17 5 4 -2.4976 -0.2770 17 5 5 -4.7706 -0.3593 17 5 6 -0.3950 0.2706 17 5 7 5.4669 -0.6510 17 5 8 3.0851 -0.3237 18 1 0 2.6174 -0.0313 18 2 0 1.4516 -0.5652 18 2 1 -3.5945 0.3726 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.474 _oxdiff_exptl_absorpt_empirical_full_min 0.771 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Gd0A Gd 0.26471(2) 0.74965(2) 0.39149(2) 0.01447(6) Uani 1 1 d . O4AA O 0.16688(17) 0.76434(14) 0.46363(9) 0.0199(5) Uani 1 1 d . O5AA O 0.42546(16) 0.70472(15) 0.36688(8) 0.0213(5) Uani 1 1 d . O6AA O 0.28282(16) 0.60835(14) 0.42467(8) 0.0204(5) Uani 1 1 d . O7AA O 0.15593(17) 0.86714(15) 0.37788(8) 0.0205(5) Uani 1 1 d . O8AA O 0.27442(17) 0.76670(16) 0.30444(9) 0.0224(5) Uani 1 1 d . O O 0.12991(16) 0.66707(14) 0.36289(9) 0.0219(5) Uani 1 1 d . N0AA N 0.3812(2) 0.77407(18) 0.46967(10) 0.0184(5) Uani 1 1 d . N1AA N 0.3837(2) 0.88644(17) 0.39065(10) 0.0200(6) Uani 1 1 d . N2AA N 0.6789(2) 1.0271(2) 0.46168(13) 0.0323(7) Uani 1 1 d . N N 0.6734(2) 0.9112(2) 0.54511(12) 0.0301(7) Uani 1 1 d . C0AA C 0.5332(2) 0.9572(2) 0.42375(13) 0.0226(7) Uani 1 1 d . C1AA C 0.3777(3) 0.7203(2) 0.50919(12) 0.0218(7) Uani 1 1 d . H1AA H 0.326099 0.679644 0.509950 0.026 Uiso 1 1 calc R C2AA C 0.6088(2) 0.9635(2) 0.46460(14) 0.0247(7) Uani 1 1 d . C3AA C 0.4579(2) 0.8939(2) 0.42650(12) 0.0190(6) Uani 1 1 d . C4AA C 0.0293(2) 0.8508(2) 0.43730(12) 0.0210(7) Uani 1 1 d . H4AA H -0.034592 0.868447 0.445640 0.025 Uiso 1 1 calc R C5AA C 0.4562(2) 0.8337(2) 0.46932(12) 0.0173(6) Uani 1 1 d . C6AA C 0.0673(2) 0.8818(2) 0.39187(12) 0.0200(7) Uani 1 1 d . C7AA C 0.3382(3) 0.7580(2) 0.27029(13) 0.0229(7) Uani 1 1 d . C8AA C 0.5321(3) 1.0132(2) 0.38234(14) 0.0299(8) Uani 1 1 d . H8AA H 0.581266 1.055703 0.379305 0.036 Uiso 1 1 calc R C9AA C 0.0354(3) 0.7680(2) 0.52114(13) 0.0231(7) Uani 1 1 d . C0BA C 0.4467(3) 0.7216(3) 0.54929(13) 0.0263(7) Uani 1 1 d . H0BA H 0.441221 0.682540 0.576019 0.032 Uiso 1 1 calc R C1BA C 0.5235(3) 0.7815(2) 0.54900(13) 0.0259(7) Uani 1 1 d . H1BA H 0.571011 0.783251 0.575303 0.031 Uiso 1 1 calc R C2BA C 0.1371(2) 0.5298(2) 0.40280(14) 0.0255(7) Uani 1 1 d . H2BA H 0.103731 0.476986 0.406890 0.031 Uiso 1 1 calc R C3BA C 0.0810(2) 0.7952(2) 0.47097(11) 0.0175(6) Uani 1 1 d . C4BA C 0.4771(2) 0.7120(2) 0.32801(13) 0.0232(7) Uani 1 1 d . C5BA C 0.5285(2) 0.8396(2) 0.50843(12) 0.0201(6) Uani 1 1 d . C6BA C 0.3005(3) 0.7791(3) 0.21614(14) 0.0324(8) Uani 1 1 d . C7BA C 0.2304(2) 0.5400(2) 0.42735(12) 0.0198(6) Uani 1 1 d . C8BA C 0.6063(2) 0.9061(2) 0.50580(13) 0.0239(7) Uani 1 1 d . C9BA C 0.4376(3) 0.7351(3) 0.27992(14) 0.0305(8) Uani 1 1 d . H9BA H 0.480525 0.734978 0.252932 0.037 Uiso 1 1 calc R C0CA C 0.0909(2) 0.5940(2) 0.37245(13) 0.0209(7) Uani 1 1 d . C1CA C 0.0552(3) 1.0252(2) 0.34741(15) 0.0344(9) Uani 1 1 d . H1CA H 0.061078 1.055792 0.379042 0.052 Uiso 1 1 calc GR H1CB H 0.016890 1.059814 0.323579 0.052 Uiso 1 1 calc GR H1CC H 0.120484 1.015035 0.334643 0.052 Uiso 1 1 calc GR C2CA C 0.0029(3) 0.9377(2) 0.35529(13) 0.0251(7) Uani 1 1 d . C3CA C -0.0137(2) 0.5807(2) 0.34802(14) 0.0248(7) Uani 1 1 d . C4CA C 0.1064(3) 0.7955(4) 0.56455(15) 0.0510(12) Uani 1 1 d . H4CA H 0.172159 0.773767 0.558449 0.077 Uiso 1 1 calc GR H4CB H 0.083407 0.771682 0.595708 0.077 Uiso 1 1 calc GR H4CC H 0.108156 0.858153 0.566755 0.077 Uiso 1 1 calc GR C5CA C 0.7434(3) 1.0310(3) 0.50085(17) 0.0365(9) Uani 1 1 d . H5CA H 0.792458 1.074015 0.500973 0.044 Uiso 1 1 calc R C6CA C 0.3843(3) 0.9413(2) 0.35186(13) 0.0267(7) Uani 1 1 d . H6CA H 0.333413 0.937054 0.327341 0.032 Uiso 1 1 calc R C7CA C 0.2724(3) 0.4660(2) 0.46127(14) 0.0259(7) Uani 1 1 d . C8CA C 0.3848(3) 0.4779(2) 0.47109(16) 0.0339(9) Uani 1 1 d . H8CA H 0.418273 0.476953 0.439524 0.051 Uiso 1 1 calc GR H8CB H 0.409629 0.431178 0.492229 0.051 Uiso 1 1 calc GR H8CC H 0.396908 0.532895 0.487670 0.051 Uiso 1 1 calc GR C9CA C 0.4575(3) 1.0050(2) 0.34598(14) 0.0320(8) Uani 1 1 d . H9CA H 0.455747 1.041517 0.317835 0.038 Uiso 1 1 calc R C0DA C -0.0673(3) 0.8075(3) 0.52988(15) 0.0362(9) Uani 1 1 d . H0DA H -0.063683 0.870051 0.527050 0.054 Uiso 1 1 calc GR H0DB H -0.088511 0.792042 0.563048 0.054 Uiso 1 1 calc GR H0DC H -0.114415 0.785243 0.505027 0.054 Uiso 1 1 calc GR C1DA C 0.5896(3) 0.6940(3) 0.33499(14) 0.0302(8) Uani 1 1 d . C2DA C 0.1913(4) 0.7488(4) 0.20990(17) 0.0563(16) Uani 1 1 d . H2DA H 0.187938 0.686471 0.213933 0.084 Uiso 1 1 calc GR H2DB H 0.165879 0.764567 0.176841 0.084 Uiso 1 1 calc GR H2DC H 0.151927 0.776615 0.235034 0.084 Uiso 1 1 calc GR C3DA C 0.7408(3) 0.9740(3) 0.54131(16) 0.0354(9) Uani 1 1 d . H3DA H 0.788728 0.980111 0.567186 0.043 Uiso 1 1 calc R C4DA C 0.2546(3) 0.3753(2) 0.43812(17) 0.0378(9) Uani 1 1 d . H4DA H 0.184188 0.365358 0.433606 0.057 Uiso 1 1 calc GR H4DB H 0.282775 0.331430 0.460272 0.057 Uiso 1 1 calc GR H4DC H 0.285744 0.372121 0.405958 0.057 Uiso 1 1 calc GR C5DA C -0.1023(3) 0.9550(3) 0.37384(17) 0.0463(11) Uani 1 1 d . H5DA H -0.137291 0.900555 0.376826 0.069 Uiso 1 1 calc GR H5DB H -0.137565 0.992140 0.350115 0.069 Uiso 1 1 calc GR H5DC H -0.098006 0.983327 0.406223 0.069 Uiso 1 1 calc GR C6DA C 0.0270(4) 0.6688(3) 0.52053(18) 0.0457(11) Uani 1 1 d . H6DA H -0.017392 0.651060 0.493289 0.068 Uiso 1 1 calc GR H6DB H 0.001362 0.648986 0.552029 0.068 Uiso 1 1 calc GR H6DC H 0.091735 0.643675 0.515876 0.068 Uiso 1 1 calc GR C7DA C -0.0820(3) 0.6493(3) 0.37017(18) 0.0437(10) Uani 1 1 d . H7DA H -0.091099 0.637004 0.405315 0.066 Uiso 1 1 calc GR H7DB H -0.145577 0.647998 0.352460 0.066 Uiso 1 1 calc GR H7DC H -0.052619 0.706195 0.366725 0.066 Uiso 1 1 calc GR C8DA C 0.3074(4) 0.8776(3) 0.2090(2) 0.0634(15) Uani 1 1 d . H8DA H 0.261519 0.906090 0.230843 0.095 Uiso 1 1 calc GR H8DB H 0.290815 0.892059 0.174506 0.095 Uiso 1 1 calc GR H8DC H 0.374088 0.896729 0.217281 0.095 Uiso 1 1 calc GR C C 0.3620(4) 0.7324(4) 0.17637(17) 0.0659(17) Uani 1 1 d . HA H 0.426962 0.758713 0.175259 0.099 Uiso 1 1 calc GR HB H 0.328881 0.737703 0.143847 0.099 Uiso 1 1 calc GR HC H 0.368685 0.671679 0.185063 0.099 Uiso 1 1 calc GR C0EA C -0.0035(4) 0.8877(3) 0.30487(15) 0.0420(11) Uani 1 1 d . H0EA H 0.062553 0.878786 0.292713 0.063 Uiso 1 1 calc GR H0EB H -0.042013 0.921015 0.280536 0.063 Uiso 1 1 calc GR H0EC H -0.034873 0.832007 0.309889 0.063 Uiso 1 1 calc GR C1EA C 0.2203(3) 0.4724(3) 0.51191(15) 0.0393(10) Uani 1 1 d . H1EA H 0.233796 0.528608 0.526883 0.059 Uiso 1 1 calc GR H1EB H 0.244919 0.427213 0.534166 0.059 Uiso 1 1 calc GR H1EC H 0.149649 0.465549 0.506412 0.059 Uiso 1 1 calc GR C2EA C 0.6237(3) 0.6281(3) 0.2961(2) 0.0516(12) Uani 1 1 d . H2EA H 0.585676 0.575220 0.298871 0.077 Uiso 1 1 calc GR H2EB H 0.693272 0.615473 0.301960 0.077 Uiso 1 1 calc GR H2EC H 0.613858 0.652101 0.262749 0.077 Uiso 1 1 calc GR C3EA C -0.0070(3) 0.5974(4) 0.29208(16) 0.0508(12) Uani 1 1 d . H3EA H 0.021245 0.654240 0.286709 0.076 Uiso 1 1 calc GR H3EB H -0.072530 0.594774 0.276541 0.076 Uiso 1 1 calc GR H3EC H 0.034671 0.553663 0.277362 0.076 Uiso 1 1 calc GR C5EA C -0.0587(4) 0.4914(3) 0.3577(3) 0.0687(18) Uani 1 1 d . H5EA H -0.023940 0.447917 0.338805 0.103 Uiso 1 1 calc GR H5EB H -0.127901 0.491685 0.347288 0.103 Uiso 1 1 calc GR H5EC H -0.052669 0.478060 0.393098 0.103 Uiso 1 1 calc GR C6EA C 0.6453(3) 0.7797(4) 0.3274(2) 0.0585(14) Uani 1 1 d . H6EA H 0.630293 0.801803 0.294054 0.088 Uiso 1 1 calc GR H6EB H 0.715822 0.769650 0.331248 0.088 Uiso 1 1 calc GR H6EC H 0.624929 0.821665 0.352027 0.088 Uiso 1 1 calc GR C7EA C 0.6119(4) 0.6584(6) 0.3873(2) 0.101(3) Uani 1 1 d . H7EA H 0.588714 0.699021 0.412036 0.152 Uiso 1 1 calc GR H7EB H 0.682606 0.650347 0.391990 0.152 Uiso 1 1 calc GR H7EC H 0.578618 0.603311 0.391156 0.152 Uiso 1 1 calc GR 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 Gd0A 0.01148(9) 0.01656(9) 0.01535(9) -0.00033(6) 0.00019(6) -0.00184(5) O4AA 0.0154(11) 0.0231(12) 0.0214(12) 0.0008(9) 0.0017(9) 0.0016(9) O5AA 0.0154(11) 0.0266(13) 0.0220(12) 0.0019(9) 0.0013(9) 0.0012(9) O6AA 0.0162(11) 0.0181(11) 0.0265(12) 0.0001(9) -0.0038(9) -0.0034(9) O7AA 0.0180(11) 0.0220(11) 0.0216(11) 0.0026(9) 0.0027(9) 0.0028(9) O8AA 0.0127(11) 0.0345(13) 0.0200(12) -0.0003(9) 0.0016(9) 0.0007(9) O 0.0175(11) 0.0196(11) 0.0281(12) 0.0028(9) -0.0069(9) -0.0058(9) N0AA 0.0170(13) 0.0203(12) 0.0179(13) -0.0012(11) 0.0023(10) -0.0019(11) N1AA 0.0197(14) 0.0183(13) 0.0220(14) 0.0017(11) -0.0025(11) -0.0032(11) N2AA 0.0216(15) 0.0271(16) 0.048(2) -0.0131(14) 0.0050(14) -0.0092(12) N 0.0208(15) 0.0297(16) 0.0392(17) -0.0128(14) -0.0084(13) 0.0039(13) C0AA 0.0191(16) 0.0210(16) 0.0277(17) -0.0051(13) 0.0047(13) -0.0050(13) C1AA 0.0240(17) 0.0219(15) 0.0196(16) -0.0025(13) 0.0015(13) -0.0043(14) C2AA 0.0156(15) 0.0216(16) 0.037(2) -0.0119(14) 0.0024(14) -0.0021(13) C3AA 0.0172(15) 0.0180(15) 0.0218(16) -0.0041(12) 0.0026(12) -0.0025(12) C4AA 0.0160(15) 0.0255(17) 0.0214(16) -0.0029(13) 0.0023(12) 0.0014(13) C5AA 0.0128(14) 0.0177(15) 0.0214(15) -0.0048(12) 0.0013(12) -0.0013(12) C6AA 0.0226(16) 0.0152(15) 0.0217(16) -0.0014(12) -0.0059(13) 0.0001(12) C7AA 0.0214(17) 0.0281(18) 0.0192(16) -0.0003(13) 0.0001(13) -0.0009(13) C8AA 0.032(2) 0.0239(18) 0.034(2) 0.0004(15) 0.0071(16) -0.0092(15) C9AA 0.0205(17) 0.0258(17) 0.0233(17) 0.0013(13) 0.0047(13) -0.0001(13) C0BA 0.031(2) 0.0274(17) 0.0202(17) 0.0025(14) -0.0030(14) 0.0020(15) C1BA 0.0240(18) 0.0273(17) 0.0257(18) -0.0047(15) -0.0096(14) 0.0038(15) C2BA 0.0186(16) 0.0197(16) 0.038(2) 0.0024(14) -0.0050(14) -0.0068(13) C3BA 0.0160(15) 0.0188(16) 0.0175(15) -0.0045(12) 0.0000(12) -0.0052(12) C4BA 0.0160(16) 0.0280(18) 0.0257(17) 0.0002(14) 0.0024(13) 0.0018(14) C5BA 0.0158(15) 0.0200(16) 0.0244(16) -0.0061(13) -0.0016(12) 0.0017(12) C6BA 0.0245(19) 0.053(2) 0.0197(17) 0.0017(17) -0.0003(14) 0.0066(17) C7BA 0.0159(15) 0.0192(16) 0.0242(16) 0.0000(13) 0.0005(12) 0.0013(12) C8BA 0.0150(15) 0.0254(17) 0.0311(18) -0.0116(14) -0.0023(13) 0.0018(13) C9BA 0.0191(18) 0.051(2) 0.0221(18) 0.0036(16) 0.0058(14) 0.0047(15) C0CA 0.0162(15) 0.0211(16) 0.0253(17) -0.0059(13) -0.0023(13) -0.0024(13) C1CA 0.044(2) 0.0246(18) 0.034(2) 0.0062(15) -0.0099(17) 0.0033(16) C2CA 0.0281(18) 0.0229(17) 0.0239(17) 0.0002(14) -0.0050(14) 0.0062(14) C3CA 0.0170(16) 0.0243(17) 0.0326(19) 0.0006(14) -0.0087(14) -0.0035(13) C4CA 0.041(3) 0.091(4) 0.021(2) -0.002(2) 0.0027(17) -0.014(3) C5CA 0.0213(18) 0.032(2) 0.057(3) -0.0181(19) 0.0034(17) -0.0068(15) C6CA 0.0309(19) 0.0257(18) 0.0233(17) 0.0019(14) -0.0026(14) -0.0017(15) C7CA 0.0179(16) 0.0205(17) 0.039(2) 0.0049(15) -0.0029(14) 0.0005(13) C8CA 0.0192(17) 0.0279(19) 0.054(2) 0.0088(17) -0.0083(16) 0.0019(14) C9CA 0.042(2) 0.0257(18) 0.0283(19) 0.0078(15) 0.0034(16) -0.0072(16) C0DA 0.031(2) 0.044(2) 0.035(2) 0.0089(18) 0.0157(16) 0.0089(17) C1DA 0.0141(16) 0.049(2) 0.0278(18) 0.0030(16) 0.0022(14) 0.0046(15) C2DA 0.033(2) 0.115(5) 0.021(2) -0.005(2) -0.0061(18) -0.004(2) C3DA 0.0183(18) 0.036(2) 0.051(2) -0.0216(19) -0.0098(16) 0.0004(15) C4DA 0.027(2) 0.0239(19) 0.062(3) 0.0039(18) -0.0062(18) -0.0005(15) C5DA 0.031(2) 0.059(3) 0.048(3) 0.016(2) -0.0029(19) 0.017(2) C6DA 0.051(3) 0.027(2) 0.061(3) 0.0101(19) 0.031(2) 0.0033(19) C7DA 0.0193(19) 0.058(3) 0.053(3) -0.013(2) -0.0062(18) 0.0015(18) C8DA 0.073(4) 0.063(3) 0.053(3) 0.025(3) -0.019(3) 0.003(3) C 0.054(3) 0.126(5) 0.019(2) -0.004(2) 0.004(2) 0.032(3) C0EA 0.061(3) 0.037(2) 0.027(2) -0.0046(17) -0.0206(19) 0.008(2) C1EA 0.037(2) 0.044(2) 0.037(2) 0.0175(18) -0.0011(17) 0.0042(18) C2EA 0.026(2) 0.056(3) 0.073(3) -0.014(2) -0.005(2) 0.010(2) C3EA 0.029(2) 0.088(4) 0.034(2) -0.014(2) -0.0087(18) -0.008(2) C5EA 0.035(3) 0.036(2) 0.132(5) 0.021(3) -0.043(3) -0.020(2) C6EA 0.024(2) 0.065(3) 0.086(4) -0.026(3) -0.004(2) 0.000(2) C7EA 0.030(3) 0.224(9) 0.050(3) 0.057(4) 0.007(2) 0.048(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -5 -21 5 0.2383 14 -3 -25 0.1009 3 21 -2 0.3085 -14 3 25 0.0921 3 -21 8 0.2505 -12 -4 -27 0.0764 -2 21 -6 0.3111 12 4 27 0.1070 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O4AA Gd0A O5AA 141.39(8) O4AA Gd0A N0AA 71.04(8) O4AA Gd0A N1AA 106.44(8) O5AA Gd0A N0AA 74.28(8) O5AA Gd0A N1AA 70.82(8) O6AA Gd0A O4AA 80.68(8) O6AA Gd0A O5AA 75.58(8) O6AA Gd0A N0AA 77.24(8) O6AA Gd0A N1AA 132.85(8) O7AA Gd0A O4AA 72.06(8) O7AA Gd0A O5AA 138.50(8) O7AA Gd0A O6AA 145.56(8) O7AA Gd0A N0AA 111.89(8) O7AA Gd0A N1AA 76.33(8) O8AA Gd0A O4AA 147.12(8) O8AA Gd0A O5AA 71.48(8) O8AA Gd0A O6AA 117.82(8) O8AA Gd0A O7AA 79.28(8) O8AA Gd0A N0AA 136.66(8) O8AA Gd0A N1AA 81.43(8) O Gd0A O4AA 82.48(8) O Gd0A O5AA 117.37(8) O Gd0A O6AA 72.00(8) O Gd0A O7AA 83.72(8) O Gd0A O8AA 78.64(8) O Gd0A N0AA 142.11(8) O Gd0A N1AA 154.04(8) N0AA Gd0A N1AA 62.57(8) C3BA O4AA Gd0A 133.7(2) C4BA O5AA Gd0A 136.3(2) C7BA O6AA Gd0A 137.1(2) C6AA O7AA Gd0A 132.3(2) C7AA O8AA Gd0A 138.8(2) C0CA O Gd0A 137.9(2) C1AA N0AA Gd0A 120.4(2) C1AA N0AA C5AA 117.6(3) C5AA N0AA Gd0A 121.5(2) C3AA N1AA Gd0A 119.5(2) C6CA N1AA Gd0A 121.8(2) C6CA N1AA C3AA 117.8(3) C5CA N2AA C2AA 115.0(3) C3DA N C8BA 114.9(3) C3AA C0AA C2AA 119.4(3) C8AA C0AA C2AA 122.2(3) C8AA C0AA C3AA 118.4(3) N0AA C1AA H1AA 118.2 N0AA C1AA C0BA 123.6(3) C0BA C1AA H1AA 118.2 N2AA C2AA C0AA 118.1(3) N2AA C2AA C8BA 121.8(3) C8BA C2AA C0AA 120.1(3) N1AA C3AA C0AA 122.4(3) N1AA C3AA C5AA 117.4(3) C0AA C3AA C5AA 120.2(3) C6AA C4AA H4AA 117.8 C3BA C4AA H4AA 117.8 C3BA C4AA C6AA 124.4(3) N0AA C5AA C3AA 117.2(3) N0AA C5AA C5BA 122.3(3) C5BA C5AA C3AA 120.5(3) O7AA C6AA C4AA 123.8(3) O7AA C6AA C2CA 115.2(3) C4AA C6AA C2CA 121.1(3) O8AA C7AA C6BA 115.6(3) O8AA C7AA C9BA 123.8(3) C9BA C7AA C6BA 120.5(3) C0AA C8AA H8AA 120.4 C9CA C8AA C0AA 119.1(3) C9CA C8AA H8AA 120.4 C4CA C9AA C3BA 108.7(3) C0DA C9AA C3BA 114.1(3) C0DA C9AA C4CA 108.8(3) C6DA C9AA C3BA 107.0(3) C6DA C9AA C4CA 109.0(4) C6DA C9AA C0DA 109.2(3) C1AA C0BA H0BA 120.4 C1BA C0BA C1AA 119.1(3) C1BA C0BA H0BA 120.4 C0BA C1BA H1BA 120.7 C0BA C1BA C5BA 118.7(3) C5BA C1BA H1BA 120.7 C7BA C2BA H2BA 117.9 C0CA C2BA H2BA 117.9 C0CA C2BA C7BA 124.1(3) O4AA C3BA C4AA 124.4(3) O4AA C3BA C9AA 114.8(3) C4AA C3BA C9AA 120.8(3) O5AA C4BA C9BA 124.0(3) O5AA C4BA C1DA 116.4(3) C9BA C4BA C1DA 119.6(3) C5AA C5BA C8BA 119.3(3) C1BA C5BA C5AA 118.7(3) C1BA C5BA C8BA 122.0(3) C7AA C6BA C2DA 108.8(3) C8DA C6BA C7AA 107.6(3) C8DA C6BA C2DA 110.2(4) C8DA C6BA C 109.9(4) C C6BA C7AA 112.0(3) C C6BA C2DA 108.4(4) O6AA C7BA C2BA 123.9(3) O6AA C7BA C7CA 116.4(3) C2BA C7BA C7CA 119.7(3) N C8BA C2AA 122.0(3) N C8BA C5BA 117.5(3) C2AA C8BA C5BA 120.5(3) C7AA C9BA C4BA 124.0(3) C7AA C9BA H9BA 118.0 C4BA C9BA H9BA 118.0 O C0CA C2BA 123.8(3) O C0CA C3CA 114.2(3) C2BA C0CA C3CA 122.0(3) H1CA C1CA H1CB 109.5 H1CA C1CA H1CC 109.5 H1CB C1CA H1CC 109.5 C2CA C1CA H1CA 109.5 C2CA C1CA H1CB 109.5 C2CA C1CA H1CC 109.5 C6AA C2CA C0EA 106.6(3) C1CA C2CA C6AA 108.7(3) C1CA C2CA C5DA 108.9(3) C1CA C2CA C0EA 109.3(3) C5DA C2CA C6AA 113.6(3) C5DA C2CA C0EA 109.7(3) C7DA C3CA C0CA 107.4(3) C3EA C3CA C0CA 108.1(3) C3EA C3CA C7DA 108.4(3) C3EA C3CA C5EA 110.7(4) C5EA C3CA C0CA 114.2(3) C5EA C3CA C7DA 107.9(4) C9AA C4CA H4CA 109.5 C9AA C4CA H4CB 109.5 C9AA C4CA H4CC 109.5 H4CA C4CA H4CB 109.5 H4CA C4CA H4CC 109.5 H4CB C4CA H4CC 109.5 N2AA C5CA H5CA 118.5 N2AA C5CA C3DA 123.0(3) C3DA C5CA H5CA 118.5 N1AA C6CA H6CA 118.4 N1AA C6CA C9CA 123.3(3) C9CA C6CA H6CA 118.4 C8CA C7CA C7BA 110.7(3) C8CA C7CA C4DA 108.4(3) C8CA C7CA C1EA 108.4(3) C4DA C7CA C7BA 112.4(3) C1EA C7CA C7BA 107.1(3) C1EA C7CA C4DA 109.8(3) C7CA C8CA H8CA 109.5 C7CA C8CA H8CB 109.5 C7CA C8CA H8CC 109.5 H8CA C8CA H8CB 109.5 H8CA C8CA H8CC 109.5 H8CB C8CA H8CC 109.5 C8AA C9CA C6CA 119.1(3) C8AA C9CA H9CA 120.5 C6CA C9CA H9CA 120.5 C9AA C0DA H0DA 109.5 C9AA C0DA H0DB 109.5 C9AA C0DA H0DC 109.5 H0DA C0DA H0DB 109.5 H0DA C0DA H0DC 109.5 H0DB C0DA H0DC 109.5 C2EA C1DA C4BA 110.5(3) C2EA C1DA C6EA 108.7(4) C6EA C1DA C4BA 108.3(3) C7EA C1DA C4BA 110.0(3) C7EA C1DA C2EA 109.1(4) C7EA C1DA C6EA 110.3(5) C6BA C2DA H2DA 109.5 C6BA C2DA H2DB 109.5 C6BA C2DA H2DC 109.5 H2DA C2DA H2DB 109.5 H2DA C2DA H2DC 109.5 H2DB C2DA H2DC 109.5 N C3DA C5CA 123.3(4) N C3DA H3DA 118.4 C5CA C3DA H3DA 118.4 C7CA C4DA H4DA 109.5 C7CA C4DA H4DB 109.5 C7CA C4DA H4DC 109.5 H4DA C4DA H4DB 109.5 H4DA C4DA H4DC 109.5 H4DB C4DA H4DC 109.5 C2CA C5DA H5DA 109.5 C2CA C5DA H5DB 109.5 C2CA C5DA H5DC 109.5 H5DA C5DA H5DB 109.5 H5DA C5DA H5DC 109.5 H5DB C5DA H5DC 109.5 C9AA C6DA H6DA 109.5 C9AA C6DA H6DB 109.5 C9AA C6DA H6DC 109.5 H6DA C6DA H6DB 109.5 H6DA C6DA H6DC 109.5 H6DB C6DA H6DC 109.5 C3CA C7DA H7DA 109.5 C3CA C7DA H7DB 109.5 C3CA C7DA H7DC 109.5 H7DA C7DA H7DB 109.5 H7DA C7DA H7DC 109.5 H7DB C7DA H7DC 109.5 C6BA C8DA H8DA 109.5 C6BA C8DA H8DB 109.5 C6BA C8DA H8DC 109.5 H8DA C8DA H8DB 109.5 H8DA C8DA H8DC 109.5 H8DB C8DA H8DC 109.5 C6BA C HA 109.5 C6BA C HB 109.5 C6BA C HC 109.5 HA C HB 109.5 HA C HC 109.5 HB C HC 109.5 C2CA C0EA H0EA 109.5 C2CA C0EA H0EB 109.5 C2CA C0EA H0EC 109.5 H0EA C0EA H0EB 109.5 H0EA C0EA H0EC 109.5 H0EB C0EA H0EC 109.5 C7CA C1EA H1EA 109.5 C7CA C1EA H1EB 109.5 C7CA C1EA H1EC 109.5 H1EA C1EA H1EB 109.5 H1EA C1EA H1EC 109.5 H1EB C1EA H1EC 109.5 C1DA C2EA H2EA 109.5 C1DA C2EA H2EB 109.5 C1DA C2EA H2EC 109.5 H2EA C2EA H2EB 109.5 H2EA C2EA H2EC 109.5 H2EB C2EA H2EC 109.5 C3CA C3EA H3EA 109.5 C3CA C3EA H3EB 109.5 C3CA C3EA H3EC 109.5 H3EA C3EA H3EB 109.5 H3EA C3EA H3EC 109.5 H3EB C3EA H3EC 109.5 C3CA C5EA H5EA 109.5 C3CA C5EA H5EB 109.5 C3CA C5EA H5EC 109.5 H5EA C5EA H5EB 109.5 H5EA C5EA H5EC 109.5 H5EB C5EA H5EC 109.5 C1DA C6EA H6EA 109.5 C1DA C6EA H6EB 109.5 C1DA C6EA H6EC 109.5 H6EA C6EA H6EB 109.5 H6EA C6EA H6EC 109.5 H6EB C6EA H6EC 109.5 C1DA C7EA H7EA 109.5 C1DA C7EA H7EB 109.5 C1DA C7EA H7EC 109.5 H7EA C7EA H7EB 109.5 H7EA C7EA H7EC 109.5 H7EB C7EA H7EC 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Gd0A O4AA 2.358(2) Gd0A O5AA 2.371(2) Gd0A O6AA 2.341(2) Gd0A O7AA 2.334(2) Gd0A O8AA 2.326(2) Gd0A O 2.313(2) Gd0A N0AA 2.582(3) Gd0A N1AA 2.629(3) O4AA C3BA 1.264(4) O5AA C4BA 1.262(4) O6AA C7BA 1.262(4) O7AA C6AA 1.275(4) O8AA C7AA 1.269(4) O C0CA 1.261(4) N0AA C1AA 1.332(5) N0AA C5AA 1.357(4) N1AA C3AA 1.359(4) N1AA C6CA 1.326(4) N2AA C2AA 1.355(4) N2AA C5CA 1.332(5) N C8BA 1.357(4) N C3DA 1.323(5) C0AA C2AA 1.463(5) C0AA C3AA 1.401(4) C0AA C8AA 1.390(5) C1AA H1AA 0.9300 C1AA C0BA 1.387(5) C2AA C8BA 1.400(5) C3AA C5AA 1.460(4) C4AA H4AA 0.9300 C4AA C6AA 1.402(5) C4AA C3BA 1.400(5) C5AA C5BA 1.400(4) C6AA C2CA 1.537(4) C7AA C6BA 1.539(5) C7AA C9BA 1.394(5) C8AA H8AA 0.9300 C8AA C9CA 1.373(5) C9AA C3BA 1.535(5) C9AA C4CA 1.529(6) C9AA C0DA 1.527(5) C9AA C6DA 1.520(5) C0BA H0BA 0.9300 C0BA C1BA 1.377(6) C1BA H1BA 0.9300 C1BA C5BA 1.396(5) C2BA H2BA 0.9300 C2BA C7BA 1.400(5) C2BA C0CA 1.401(5) C4BA C9BA 1.408(5) C4BA C1DA 1.538(5) C5BA C8BA 1.459(5) C6BA C2DA 1.539(6) C6BA C8DA 1.520(7) C6BA C 1.532(6) C7BA C7CA 1.540(5) C9BA H9BA 0.9300 C0CA C3CA 1.540(4) C1CA H1CA 0.9600 C1CA H1CB 0.9600 C1CA H1CC 0.9600 C1CA C2CA 1.527(5) C2CA C5DA 1.529(5) C2CA C0EA 1.538(5) C3CA C7DA 1.521(5) C3CA C3EA 1.508(6) C3CA C5EA 1.517(5) C4CA H4CA 0.9600 C4CA H4CB 0.9600 C4CA H4CC 0.9600 C5CA H5CA 0.9300 C5CA C3DA 1.381(6) C6CA H6CA 0.9300 C6CA C9CA 1.394(5) C7CA C8CA 1.532(5) C7CA C4DA 1.532(5) C7CA C1EA 1.532(6) C8CA H8CA 0.9600 C8CA H8CB 0.9600 C8CA H8CC 0.9600 C9CA H9CA 0.9300 C0DA H0DA 0.9600 C0DA H0DB 0.9600 C0DA H0DC 0.9600 C1DA C2EA 1.521(6) C1DA C6EA 1.524(7) C1DA C7EA 1.509(6) C2DA H2DA 0.9600 C2DA H2DB 0.9600 C2DA H2DC 0.9600 C3DA H3DA 0.9300 C4DA H4DA 0.9600 C4DA H4DB 0.9600 C4DA H4DC 0.9600 C5DA H5DA 0.9600 C5DA H5DB 0.9600 C5DA H5DC 0.9600 C6DA H6DA 0.9600 C6DA H6DB 0.9600 C6DA H6DC 0.9600 C7DA H7DA 0.9600 C7DA H7DB 0.9600 C7DA H7DC 0.9600 C8DA H8DA 0.9600 C8DA H8DB 0.9600 C8DA H8DC 0.9600 C HA 0.9600 C HB 0.9600 C HC 0.9600 C0EA H0EA 0.9600 C0EA H0EB 0.9600 C0EA H0EC 0.9600 C1EA H1EA 0.9600 C1EA H1EB 0.9600 C1EA H1EC 0.9600 C2EA H2EA 0.9600 C2EA H2EB 0.9600 C2EA H2EC 0.9600 C3EA H3EA 0.9600 C3EA H3EB 0.9600 C3EA H3EC 0.9600 C5EA H5EA 0.9600 C5EA H5EB 0.9600 C5EA H5EC 0.9600 C6EA H6EA 0.9600 C6EA H6EB 0.9600 C6EA H6EC 0.9600 C7EA H7EA 0.9600 C7EA H7EB 0.9600 C7EA H7EC 0.9600 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -4.8514 -20.6620 4.7423 -0.2454 -0.0000 0.9694 14.3136 -2.5634 -24.7773 0.9960 0.0001 0.0891 3.1562 21.2244 -1.7639 0.1263 0.0000 -0.9920 -14.2438 3.0947 24.7488 -0.9935 -0.0001 -0.1139 2.8544 -20.7502 8.2173 0.0000 0.3412 0.9400 -11.9497 -4.3206 -27.1776 0.0001 -0.9615 0.2747 -1.9052 21.1457 -6.0628 -0.0000 -0.2651 -0.9642 11.9933 3.8316 27.3167 -0.0001 0.9676 -0.2524 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.307 0.144 0.807 287.2 87.4 2 0.307 0.356 0.307 287.2 86.9 3 -0.307 0.644 0.693 287.2 82.3 4 -0.307 0.856 0.193 287.2 81.8 5 0.242 0.209 0.559 22.7 0.0 6 0.242 0.291 0.059 22.7 0.0 7 0.758 0.709 0.941 22.7 0.0 8 0.758 0.791 0.441 22.7 0.0