#------------------------------------------------------------------------------ #$Date: 2020-09-06 12:43:45 +0300 (Sun, 06 Sep 2020) $ #$Revision: 256108 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705132.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_7705132 loop_ _publ_author_name 'Handzlik, Gabriela' 'Magott, Micha\/l' 'Arczy\'nski, Miros\/law' 'Sheveleva, Alena M.' 'Tuna, Floriana' 'Baran, Stanis\/law' 'Pinkowicz, Dawid' _publ_section_title ; Identical anomalous Raman relaxation exponent in a family of single ion magnets: towards reliable Raman relaxation determination? ; _journal_issue 34 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 11942 _journal_page_last 11949 _journal_paper_doi 10.1039/d0dt02439b _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C48 H32 Er N8 O8, 3(N O3)' _chemical_formula_sum 'C48 H32 Er N11 O17' _chemical_formula_weight 1202.10 _chemical_properties_physical 'easy loss of crystallization solvent (methanol)' _space_group_crystal_system tetragonal _space_group_IT_number 87 _space_group_name_Hall '-I 4' _space_group_name_H-M_alt 'I 4/m' _atom_sites_solution_hydrogens mixed _audit_creation_date 2020-08-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-08-08 deposited with the CCDC. 2020-08-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.3972(16) _cell_length_b 15.3972(16) _cell_length_c 22.418(4) _cell_measurement_reflns_used 9879 _cell_measurement_temperature 161(2) _cell_measurement_theta_max 26.36 _cell_measurement_theta_min 2.61 _cell_volume 5314.7(12) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_collection 'Bruker Instrument Service vV6.2.3' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8QuestEco Photon50' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0673 _diffrn_reflns_av_unetI/netI 0.0331 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 22766 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.359 _diffrn_reflns_theta_min 2.608 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.659 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.5277 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1008 before and 0.0814 after correction. The Ratio of minimum to maximum transmission is 0.7079. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.502 _exptl_crystal_description block _exptl_crystal_F_000 2404 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: methanol' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.23 _refine_diff_density_max 2.616 _refine_diff_density_min -1.664 _refine_diff_density_rms 0.154 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 203 _refine_ls_number_reflns 2793 _refine_ls_number_restraints 47 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0492 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+31.9789P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1322 _refine_ls_wR_factor_ref 0.1421 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2464 _reflns_number_total 2793 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02439b2.cif _cod_data_source_block gh283_0m_a_sq _cod_depositor_comments 'Adding full bibliography for 7705131--7705134.cif.' _cod_original_cell_volume 5314.8(14) _cod_database_code 7705132 _shelx_shelxl_version_number 2018/3 _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 0.702 _shelx_estimated_absorpt_t_min 0.557 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances O4A-N4 1.25 with sigma of 0.005 O4B-N4 1.25 with sigma of 0.005 N3-O3B 1.25 with sigma of 0.005 N3-O3A 1.25 with sigma of 0.005 N5-O5A 1.25 with sigma of 0.005 O5B-N5 1.25 with sigma of 0.005 N3-O3C 1.25 with sigma of 0.005 O4B-O4A 2.16 with sigma of 0.005 O3A-O3B 2.16 with sigma of 0.005 O5B-O5A 2.16 with sigma of 0.005 O3A-O3C 2.16 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints Uanis(N3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(N4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(O4B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(N5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(O5B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(O3A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 : with sigma of 0.02 and sigma for terminal atoms of 0.04 4. Others Fixed Sof: O5A(0.125) O4A(0.125) O3B(0.5) O5B(0.25) O4B(0.25) Fixed Uiso: O3C(0.2) 5.a Aromatic/amide H refined with riding coordinates: C8(H8), C9(H9), C10(H10), C6(H6), C5(H5), C3(H3), C2(H2) ; _shelx_res_file ; TITL GH283_0m_a.res in I4/m gh283_0m_a_sq.res created by SHELXL-2018/3 at 01:04:10 on 06-Aug-2020 CELL 0.71073 15.3972 15.3972 22.4183 90 90 90 ZERR 4 0.0016 0.0016 0.0035 0 0 0 LATT 2 SYMM -Y,+X,+Z SYMM +Y,-X,+Z SYMM -X,-Y,+Z SFAC C H Er N O UNIT 192 128 4 44 68 DFIX 1.25 0.005 O4A N4 DFIX 1.25 0.005 O4B N4 DFIX 1.25 0.005 N3 O3B DFIX 1.25 0.005 N3 O3A DFIX 1.25 0.005 N5 O5A DFIX 1.25 0.005 O5B N5 DFIX 1.25 0.005 N3 O3C DANG 2.16 0.005 O4B O4A DANG 2.16 0.005 O3A O3B DANG 2.16 0.005 O5B O5A DANG 2.16 0.01 O3A O3C ISOR 0.02 0.04 N3 ISOR 0.02 0.04 N4 ISOR 0.02 0.04 O4B ISOR 0.02 0.04 N5 ISOR 0.02 0.04 O5B ISOR 0.02 0.04 O3A ISOR 0.02 0.04 O3C L.S. 10 0 19 PLAN -10 0 0 SIZE 0.23 0.4 0.4 TEMP -112.05 HTAB BOND $H CONF ABIN fmap 2 acta OMIT 0 1 3 OMIT 1 2 3 OMIT 0 4 2 REM REM REM WGHT 0.091800 31.978899 FVAR 0.21743 ER1 3 0.500000 0.500000 0.240645 10.25000 0.02085 0.02085 = 0.03793 0.00000 0.00000 0.00000 O1 5 0.512679 0.370045 0.292360 11.00000 0.02435 0.02553 = 0.04182 0.00594 0.00291 0.00431 O2 5 0.587658 0.403016 0.190158 11.00000 0.03192 0.02353 = 0.03742 -0.00114 0.00618 -0.00116 N1 4 0.584859 0.329453 0.308715 11.00000 0.02594 0.02653 = 0.03874 0.00599 -0.00090 0.00129 C12 1 0.620035 0.266312 0.273028 11.00000 0.02658 0.02827 = 0.04605 0.00327 0.00090 0.00023 N2 4 0.569773 0.321811 0.174961 11.00000 0.02588 0.02875 = 0.03835 -0.00413 0.00483 0.00414 PART 2 O5A 5 0.500000 0.500000 0.055374 10.12500 0.05133 0.05133 = 0.02548 0.00000 0.00000 0.00000 PART 0 O4A 5 0.500000 0.500000 0.444458 10.12500 0.05786 0.05786 = 0.04108 0.00000 0.00000 0.00000 C11 1 0.595646 0.254648 0.211984 11.00000 0.02837 0.02671 = 0.04774 -0.00266 0.00412 0.00354 C7 1 0.605106 0.170876 0.185726 11.00000 0.04137 0.03381 = 0.07192 -0.01350 0.00850 0.00049 C8 1 0.569878 0.155880 0.128913 11.00000 0.07269 0.04166 = 0.08052 -0.02783 0.00867 -0.00248 AFIX 43 H8 2 0.572445 0.099508 0.111777 11.00000 -1.20000 AFIX 0 C9 1 0.531915 0.222490 0.098335 11.00000 0.07678 0.06601 = 0.05151 -0.03002 -0.00122 0.00819 AFIX 43 H9 2 0.503237 0.211269 0.061615 11.00000 -1.20000 AFIX 0 C10 1 0.535010 0.306532 0.120631 11.00000 0.04456 0.04853 = 0.04171 -0.00756 0.00044 0.00192 AFIX 43 H10 2 0.512671 0.353337 0.097675 11.00000 -1.20000 AFIX 0 C6 1 0.657484 0.107847 0.217391 11.00000 0.06467 0.03060 = 0.09361 -0.00528 0.00391 0.01267 AFIX 43 H6 2 0.663867 0.051232 0.201126 11.00000 -1.20000 AFIX 0 C5 1 0.696298 0.126442 0.267711 11.00000 0.05089 0.03425 = 0.09605 0.01343 0.00100 0.01705 AFIX 43 H5 2 0.738144 0.087281 0.283406 11.00000 -1.20000 AFIX 0 C4 1 0.676585 0.206085 0.300168 11.00000 0.03166 0.03793 = 0.07065 0.01986 -0.00020 0.00380 C3 1 0.707546 0.222005 0.357649 11.00000 0.04167 0.06449 = 0.07184 0.02883 -0.01271 0.00690 AFIX 43 H3 2 0.747571 0.182880 0.375481 11.00000 -1.20000 AFIX 0 C2 1 0.680276 0.294149 0.388526 11.00000 0.05157 0.07657 = 0.05102 0.01975 -0.01363 0.00260 AFIX 43 H2 2 0.704431 0.308010 0.426339 11.00000 -1.20000 AFIX 0 C1 1 0.617833 0.345317 0.363678 11.00000 0.05079 0.04657 = 0.04432 0.00774 -0.00620 0.00085 N3 4 0.690792 0.336422 0.000000 10.50000 0.10214 0.16371 = 0.09577 0.00000 0.00000 -0.04414 PART 2 N5 4 0.500000 0.500000 0.000000 10.12500 0.10443 0.10443 = 0.14360 0.00000 0.00000 0.00000 PART 0 N4 4 0.500000 0.500000 0.500000 10.12500 0.17551 0.17551 = 0.19817 0.00000 0.00000 0.00000 PART 1 O3B 5 0.669280 0.380487 0.044283 10.50000 0.13636 0.13776 = 0.10039 -0.07077 0.01451 0.01773 PART 0 PART 2 O5B 5 0.455611 0.445728 -0.028059 10.25000 0.21370 0.20807 = 0.21635 -0.03884 -0.00535 0.02517 PART 0 O4B 5 0.528224 0.564615 0.527698 10.25000 0.36075 0.38477 = 0.36705 -0.00908 -0.00373 0.02635 O3A 5 0.679006 0.256114 0.000000 10.50000 0.30641 0.20878 = 0.27105 0.00000 0.00000 -0.06408 H1 2 0.595858 0.386789 0.378286 11.00000 0.03819 O3C 5 0.767927 0.362205 0.000000 10.50000 10.20000 HKLF 4 REM GH283_0m_a.res in I4/m REM wR2 = 0.1421, GooF = S = 1.050, Restrained GooF = 1.049 for all data REM R1 = 0.0492 for 2464 Fo > 4sig(Fo) and 0.0576 for all 2793 data REM 203 parameters refined using 47 restraints END WGHT 0.0918 31.9787 REM Instructions for potential hydrogen bonds EQIV $7 y, -x+1, -z HTAB C9 O3C_$7 HTAB C10 O5A EQIV $2 y, -x+1, z HTAB C10 O3B_$2 EQIV $8 -y+1, x, -z HTAB C10 O5B_$8 EQIV $6 x, y, -z HTAB C10 O5B_$6 EQIV $12 -x+3/2, -y+1/2, -z+1/2 HTAB C2 O3A_$12 EQIV $9 y, -x+1, -z+1 HTAB C1 O4B_$9 REM Highest difference peak 2.616, deepest hole -1.664, 1-sigma level 0.154 Q1 1 0.5000 0.5000 0.2769 10.25000 0.05 2.62 Q2 1 0.8322 0.1091 0.2124 11.00000 0.05 2.03 Q3 1 0.8336 0.1101 0.2709 11.00000 0.05 1.91 Q4 1 0.7013 0.2599 0.0000 10.50000 0.05 1.26 Q5 1 0.4507 0.4009 0.0000 10.50000 0.05 1.06 Q6 1 0.5000 0.5000 0.0407 10.25000 0.05 1.04 Q7 1 0.4183 0.3329 0.0000 10.50000 0.05 0.95 Q8 1 0.4985 0.4808 0.4594 11.00000 0.05 0.79 Q9 1 0.5376 0.6027 0.5000 10.50000 0.05 0.71 Q10 1 0.3596 0.4855 0.1870 11.00000 0.05 0.38 ; _shelx_res_checksum 59062 _shelx_fab_file ; 0 0 4 141.2010 -0.2243 0 0 6 65.5218 -0.2354 0 0 8 25.4444 0.1973 0 0 10 19.4185 0.2610 0 0 12 21.8199 -0.2491 0 0 14 16.3905 -0.2129 0 0 16 12.5297 -0.0727 0 0 18 8.6059 0.0420 0 0 20 5.3506 -0.1497 0 0 22 -0.7984 -0.0233 0 0 24 -2.1138 0.0812 0 0 26 4.5195 -0.1851 0 0 28 0.3348 -0.0255 0 1 5 22.3151 0.0115 0 1 7 9.7769 -0.0022 0 1 9 5.1375 0.0431 0 1 11 5.2983 0.0154 0 1 13 4.4139 -0.1041 0 1 15 2.7105 -0.0789 0 1 17 1.8621 0.0724 0 1 19 1.0313 0.1049 0 1 21 -0.4025 0.1076 0 1 23 -1.2412 0.1738 0 1 25 -1.1324 0.1008 0 1 27 -0.9454 0.0411 0 2 0 81.2960 -5.4771 0 2 2 71.8737 -2.1597 0 2 4 41.1596 -0.4276 0 2 6 12.1470 -0.1570 0 2 8 -0.8354 0.0925 0 2 10 -2.4020 0.1345 0 2 12 1.1562 -0.0171 0 2 14 1.5907 0.0120 0 2 16 2.7297 0.0413 0 2 18 1.6372 0.0673 0 2 20 1.2679 0.0270 0 2 22 -0.9410 0.0383 0 2 24 -1.4058 0.0691 0 2 26 3.6674 -0.1015 0 3 1 61.9332 -1.7399 0 3 3 40.8362 -0.1769 0 3 5 7.5299 0.3924 0 3 7 -13.2547 0.0547 0 3 9 -10.7365 -0.0236 0 3 11 -2.0815 0.1531 0 3 13 -0.1051 0.0886 0 3 15 -0.3027 -0.0218 0 3 17 0.3596 0.1291 0 3 19 0.4309 0.1035 0 3 21 -0.1935 0.1011 0 3 23 0.0283 0.3194 0 3 25 0.7630 0.0610 0 3 27 0.9287 -0.0409 0 4 0 59.9618 -6.4815 0 4 4 34.8940 -0.1605 0 4 6 16.5543 -0.0965 0 4 8 0.9534 0.1082 0 4 10 -2.4788 0.0720 0 4 12 0.4610 -0.0481 0 4 14 -0.8149 -0.0839 0 4 16 -0.6287 0.1391 0 4 18 -0.4429 0.0078 0 4 20 -1.5606 -0.0689 0 4 22 -3.2143 0.1103 0 4 24 -2.9874 0.0563 0 4 26 0.1607 -0.5166 0 5 1 18.4020 -2.1843 0 5 3 5.5957 -0.0478 0 5 5 -7.9095 0.5090 0 5 7 -13.4899 -0.1009 0 5 9 -11.2752 0.0342 0 5 11 -6.3768 0.2554 0 5 13 -3.0282 -0.0969 0 5 15 -0.5482 -0.2795 0 5 17 -0.2339 0.0884 0 5 19 -1.7268 0.0908 0 5 21 -1.7505 -0.1266 0 5 23 -0.7183 -0.0013 0 5 25 -0.3544 -0.5357 0 5 27 -0.1811 -0.4471 0 6 0 4.7405 -6.4079 0 6 2 -1.2743 -1.5269 0 6 4 -5.6003 -0.1701 0 6 6 -5.1476 0.0130 0 6 8 -5.3550 0.0309 0 6 10 -3.1509 0.0144 0 6 12 -2.3222 -0.0119 0 6 14 -2.4485 -0.3159 0 6 16 -1.1173 -0.0988 0 6 18 -0.7557 0.0410 0 6 20 -0.9209 0.0950 0 6 22 -0.3513 0.0349 0 6 24 1.1081 -0.0061 0 6 26 1.3709 -0.1811 0 7 1 4.7032 -2.1937 0 7 3 0.5247 0.0100 0 7 5 -4.3893 0.8214 0 7 7 -9.8430 -0.1317 0 7 9 -9.7494 -0.1497 0 7 11 -3.8735 0.1150 0 7 13 -1.9806 -0.1268 0 7 15 -1.6712 -0.1645 0 7 17 -0.3016 0.0346 0 7 19 -1.1272 -0.1230 0 7 21 0.0504 -0.0536 0 7 23 1.5877 0.6202 0 7 25 1.8561 -0.3123 0 8 0 -8.6892 -6.0042 0 8 2 -9.6352 -1.5603 0 8 4 -6.6787 -0.1026 0 8 6 -4.6097 0.0487 0 8 8 -4.8285 -0.0331 0 8 10 -2.8058 0.0360 0 8 12 -1.2894 -0.0602 0 8 14 -0.7334 -0.1620 0 8 16 -1.9270 0.2646 0 8 18 -2.3639 0.1515 0 8 20 -1.1538 -0.0811 0 8 22 -0.8655 0.2473 0 8 24 2.1413 0.8555 0 9 1 -6.0284 -2.0481 0 9 3 -2.8624 0.0379 0 9 5 1.8623 0.8936 0 9 7 2.2044 -0.0965 0 9 9 0.3433 -0.1615 0 9 11 -0.4530 0.1563 0 9 13 -1.8891 0.1012 0 9 15 -1.9934 -0.0068 0 9 17 -0.7858 0.0745 0 9 19 -2.4644 0.0052 0 9 21 -0.6436 -0.3916 0 9 23 -0.4432 -0.2057 0 10 0 -4.6216 -5.6437 0 10 2 -2.1581 -1.4675 0 10 4 2.1239 0.1396 0 10 6 2.3985 -0.0229 0 10 8 1.9651 -0.0665 0 10 10 2.3903 0.2073 0 10 12 1.8642 0.0363 0 10 14 1.3040 -0.0958 0 10 16 0.2999 0.2967 0 10 18 -1.2130 0.2781 0 10 20 -1.6082 -0.3308 0 10 22 -3.4197 -1.0066 0 11 1 1.1824 -1.8854 0 11 3 4.5891 -0.0305 0 11 5 6.5189 0.7039 0 11 7 5.2810 -0.1430 0 11 9 4.4020 -0.1211 0 11 11 3.5988 0.1698 0 11 13 2.4994 -0.0652 0 11 15 -0.1341 -0.4752 0 11 17 0.6573 -0.2005 0 11 19 0.4881 0.0552 0 11 21 2.0216 0.0462 0 12 0 -1.8766 -5.2932 0 12 2 -1.3444 -1.4237 0 12 4 -0.9607 -0.0373 0 12 6 0.1466 -0.0400 0 12 8 1.6761 -0.0036 0 12 10 1.1770 -0.1767 0 12 12 0.7367 -0.1083 0 12 14 0.0131 -0.1382 0 12 16 -0.3248 -0.3042 0 12 18 -1.1568 -0.0065 0 12 20 0.2752 0.7329 0 13 1 -5.2783 -1.7424 0 13 3 -2.2113 0.0024 0 13 5 -1.0644 0.5918 0 13 7 -1.1293 0.0594 0 13 9 0.0042 -0.1886 0 13 11 -0.9487 -0.3872 0 13 13 -0.0848 -0.2112 0 13 15 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14 5 3 0.7563 -0.2017 14 5 5 0.8370 -0.0044 14 5 7 2.6462 -0.2949 14 5 9 1.5512 0.3185 14 5 11 0.0408 0.7190 14 5 13 -0.7991 0.0406 14 5 15 0.7196 0.4937 14 5 17 0.1328 1.1504 14 6 0 0.3105 0.0574 14 6 2 -1.4270 0.3288 14 6 4 -1.3519 0.0805 14 6 6 -1.3245 -0.1139 14 6 8 -0.1746 0.1170 14 6 10 1.1565 0.4074 14 6 12 0.5291 -0.0976 14 6 14 -1.0753 -1.0685 14 6 16 0.1190 -1.1592 14 7 1 -0.6037 0.1587 14 7 3 1.3659 0.2483 14 7 5 0.1794 0.2066 14 7 7 -2.4870 -0.3125 14 7 9 -1.5825 -0.0283 14 7 11 0.1610 0.1649 14 7 13 -0.2859 -0.6735 14 7 15 0.0388 -0.8852 14 8 0 0.8995 0.0333 14 8 2 0.4357 0.1020 14 8 4 1.2465 0.2136 14 8 6 1.2645 0.0787 14 8 8 1.0355 -0.1929 14 8 10 0.0142 -0.3211 14 8 12 -1.5045 -0.1224 14 8 14 -1.6282 0.2308 14 9 1 1.4694 0.0560 14 9 3 -0.4092 0.3709 14 9 5 -2.5371 0.5815 14 9 7 -3.3672 -0.2785 14 9 9 -0.3619 -0.6905 14 9 11 0.0670 0.1489 14 9 13 -0.7987 0.2308 14 10 0 -0.5286 0.0556 14 10 2 0.4478 0.1816 14 10 4 0.9060 -0.3057 14 10 6 -0.5705 -0.5979 14 10 8 -0.7627 0.0978 14 10 10 0.7689 -0.0021 14 10 12 1.1934 -0.3959 14 11 1 -1.3133 -0.1359 14 11 3 -0.6981 0.0318 14 11 5 1.0197 0.5399 14 11 7 0.7017 0.6979 14 11 9 1.5913 0.2810 14 12 0 -0.2251 0.1130 14 12 2 -0.1033 -0.0234 14 12 4 -0.3322 0.0735 14 12 6 0.8691 0.4320 14 13 1 2.2057 -0.2060 14 13 3 0.0345 -0.2973 15 1 0 0.3196 0.0174 15 1 2 -0.0194 -0.1745 15 1 4 -1.9371 0.2364 15 1 6 -1.8044 -0.2590 15 1 8 0.5675 -0.2904 15 1 10 0.1118 0.4652 15 1 12 -2.5997 -0.1195 15 1 14 -0.5205 -0.9974 15 1 16 0.2509 -1.2297 15 2 1 -1.1833 -0.2971 15 2 3 -1.6020 0.0609 15 2 5 -0.5229 0.5365 15 2 7 -0.7119 -0.3146 15 2 9 0.2834 -0.6202 15 2 11 -1.2130 0.2872 15 2 13 0.8131 0.4008 15 2 15 0.4610 -0.2301 15 2 17 0.5367 0.2764 15 3 0 -2.8246 0.1728 15 3 2 0.2948 0.1511 15 3 4 1.5375 0.5592 15 3 6 0.7099 -0.2198 15 3 8 1.2863 -0.3982 15 3 10 1.6566 0.4313 15 3 12 0.3062 0.0412 15 3 14 1.4801 -0.8224 15 3 16 0.5576 -1.0559 15 4 1 -2.5366 -0.0791 15 4 3 -1.8336 0.1312 15 4 5 -1.9293 0.6204 15 4 7 -3.3347 0.1956 15 4 9 -0.6887 -0.6399 15 4 11 -0.5151 -0.3758 15 4 13 0.2504 0.2262 15 4 15 -0.0643 -0.7187 15 5 0 0.9014 0.1301 15 5 2 2.6631 -0.4387 15 5 4 1.7749 0.2616 15 5 6 0.7798 -0.0744 15 5 8 0.7346 -0.4557 15 5 10 0.2274 0.4334 15 5 12 -0.2039 1.0747 15 5 14 1.6133 0.9041 15 6 1 1.7774 0.2199 15 6 3 1.4366 0.2328 15 6 5 0.8844 -0.1831 15 6 7 0.7851 -0.1134 15 6 9 2.2330 -0.0428 15 6 11 1.2982 -0.0547 15 6 13 0.6542 -0.0669 15 6 15 0.0921 -1.0699 15 7 0 -1.2099 0.1843 15 7 2 0.6869 -0.1096 15 7 4 0.5088 0.0095 15 7 6 -0.8753 -0.1957 15 7 8 -0.8574 -0.4587 15 7 10 0.2516 -0.4060 15 7 12 0.4407 0.0253 15 7 14 0.5518 0.2332 15 8 1 0.8592 0.4422 15 8 3 1.1775 0.1132 15 8 5 2.9580 0.2184 15 8 7 5.1674 0.7846 15 8 9 3.2217 0.6914 15 8 11 0.5436 0.3795 15 8 13 0.0250 1.1240 15 9 0 1.6582 0.2565 15 9 2 0.2672 -0.0383 15 9 4 -1.8379 0.2258 15 9 6 -0.7620 0.4018 15 9 8 1.6259 0.1970 15 9 10 1.6627 0.6131 15 10 1 -1.4820 0.4133 15 10 3 -0.5249 -0.1665 15 10 5 -0.7044 -0.7146 15 10 7 0.2086 0.1748 15 10 9 -0.5054 1.2378 15 11 0 -2.0145 0.0920 15 11 2 -2.1792 0.0948 15 11 4 -1.0669 0.4288 15 11 6 -0.0522 0.8980 15 12 1 -0.7274 0.2208 16 1 1 -0.6575 0.6275 16 1 3 -0.3453 0.1819 16 1 5 -0.0532 -0.4743 16 1 7 1.8107 0.2686 16 1 9 0.4971 0.7285 16 1 11 0.8184 0.1073 16 1 13 -0.7975 -0.1676 16 1 15 0.5333 -0.4056 16 2 0 0.5099 0.3014 16 2 2 -1.3007 0.2950 16 2 4 -0.8498 -0.4127 16 2 6 -0.0844 0.1562 16 2 8 -1.5000 -0.0253 16 2 10 -1.9174 -0.4619 16 2 12 -0.0536 0.8969 16 2 14 -0.6714 1.5387 16 3 1 0.5835 0.5127 16 3 3 2.0774 0.3450 16 3 5 2.4513 -0.5654 16 3 7 2.9969 0.0308 16 3 9 -0.1403 0.4774 16 3 11 1.0914 0.2832 16 3 13 0.5865 0.7985 16 4 0 1.5618 0.2068 16 4 2 -0.9419 0.6490 16 4 4 -1.1479 -0.3656 16 4 6 -0.3602 0.5087 16 4 8 -0.9774 0.6633 16 4 10 -1.2952 -0.7881 16 4 12 0.0878 -0.2151 16 4 14 -0.6614 1.0265 16 5 1 1.5737 0.2494 16 5 3 0.0452 -0.1165 16 5 5 -0.1149 -0.2928 16 5 7 0.8199 0.0737 16 5 9 -2.3754 0.2391 16 5 11 -1.4593 0.3868 16 5 13 -0.2750 0.8122 16 6 0 2.7957 0.0471 16 6 2 0.7334 0.7268 16 6 4 1.0410 -0.6800 16 6 6 2.3385 -0.4483 16 6 8 1.3847 0.5372 16 6 10 -0.0383 -0.0448 16 6 12 0.5879 -0.9318 16 7 1 -2.2285 0.1132 16 7 3 -1.7822 -0.0983 16 7 5 -1.6249 -0.3381 16 7 7 -2.3466 -0.3779 16 7 9 -2.4855 -0.7278 16 7 11 -0.2968 -1.0535 16 8 0 -1.2025 0.5004 16 8 2 -1.3435 0.4851 16 8 4 0.5032 -0.1102 16 8 6 2.0124 0.2338 16 8 8 0.4759 0.6422 16 8 10 -0.9488 0.2520 16 9 1 1.8674 -0.4876 16 9 3 -0.0221 -0.2856 16 9 5 -1.1218 -0.3888 16 9 7 -2.0501 -0.8273 16 10 0 -0.6523 -0.1281 16 10 2 0.3417 0.0823 16 10 4 0.4872 -0.9341 17 1 0 3.6057 -0.1135 17 1 2 3.5053 0.3449 17 1 4 0.3189 0.1652 17 1 6 -0.3791 -0.2051 17 1 8 1.5041 1.3692 17 1 10 1.6035 1.1034 17 1 12 0.3401 -1.4564 17 2 1 4.5048 -0.0452 17 2 3 0.7689 -0.2935 17 2 5 -1.1322 0.1345 17 2 7 -2.7201 -0.1068 17 2 9 -0.5114 -0.4289 17 2 11 -1.5898 -0.9043 17 3 0 -0.4950 -0.1733 17 3 2 1.3097 -0.4145 17 3 4 0.9374 0.2870 17 3 6 0.3782 -0.6170 17 3 8 0.7072 -0.3694 17 3 10 1.1367 0.2146 17 3 12 0.2589 -1.2013 17 4 1 -0.1966 0.0423 17 4 3 -1.1308 -0.0781 17 4 5 -0.7632 0.4215 17 4 7 -0.7872 0.3360 17 4 9 2.6060 0.1623 17 4 11 1.1035 -0.5346 17 5 0 -3.0668 0.2770 17 5 2 -2.0811 -0.7559 17 5 4 -3.0474 0.7363 17 5 6 -2.9523 0.1498 17 5 8 -1.2101 -0.3222 17 5 10 0.1716 1.0246 17 6 1 -1.2479 -0.6299 17 6 3 -0.8205 -0.2289 17 6 5 -0.3583 -0.2083 17 6 7 -0.4608 -0.2894 17 6 9 1.2831 0.6905 17 7 0 -2.0100 -0.7831 17 7 2 -0.9314 -0.8951 17 7 4 -1.6957 0.6994 17 7 6 -3.1777 0.3064 17 7 8 -1.8234 -0.8088 17 8 1 -0.4502 -0.2576 17 8 3 -0.0798 0.0622 17 8 5 0.2325 0.8594 17 9 0 3.9389 -1.1292 18 1 1 -2.9244 -0.0515 18 1 3 -0.0673 0.3507 18 1 5 1.0699 0.2126 18 1 7 2.4183 -0.1679 18 1 9 1.0143 0.2011 18 2 0 0.2328 0.3476 18 2 2 -0.4394 0.0737 18 2 4 0.6842 0.0767 18 2 6 -0.4318 0.5683 18 2 8 -1.1303 -0.9727 18 3 1 -4.9810 -0.6840 18 3 3 -0.4419 0.1013 18 3 5 -0.1947 0.2933 18 3 7 -0.7479 -0.2639 18 4 0 -0.1298 -0.5913 18 4 2 0.0772 0.3222 18 4 4 1.8233 -0.3141 18 4 6 0.8976 0.8779 18 5 1 1.3482 -0.3381 18 5 3 1.9359 -0.0316 18 5 5 0.3988 0.4045 18 6 0 0.8795 -1.1122 18 6 2 1.0369 0.0123 18 6 4 2.4550 -1.3553 19 1 0 -2.5465 -1.6994 19 1 2 -1.9477 -0.4345 19 1 4 -2.7804 -0.9141 19 2 1 4.4055 -0.3634 19 2 3 0.2630 -0.6118 19 3 0 0.3571 -1.1949 0 0 0 0.0 0.0 ; _shelx_fab_checksum 79054 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' 'y, -x, z' '-x, -y, z' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x, -y, -z' 'y, -x, -z' '-y, x, -z' 'x, y, -z' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.500000 0.500000 0.24065(2) 0.02654(18) Uani 1 4 d S T P . . O1 O 0.5127(2) 0.3700(2) 0.29236(16) 0.0306(7) Uani 1 1 d . . . . . O2 O 0.5877(2) 0.4030(2) 0.19016(15) 0.0310(7) Uani 1 1 d . . . . . N1 N 0.5849(3) 0.3295(3) 0.30872(19) 0.0304(9) Uani 1 1 d . . . . . C12 C 0.6200(3) 0.2663(3) 0.2730(3) 0.0336(11) Uani 1 1 d . . . . . N2 N 0.5698(3) 0.3218(3) 0.17496(19) 0.0310(9) Uani 1 1 d . . . . . O5A O 0.500000 0.500000 0.0554(2) 0.043(4) Uani 0.5 4 d DS T P A 2 O4A O 0.500000 0.500000 0.4445(2) 0.052(4) Uani 0.5 4 d DS T P . . C11 C 0.5956(3) 0.2546(3) 0.2120(3) 0.0343(11) Uani 1 1 d . . . . . C7 C 0.6051(4) 0.1709(4) 0.1857(3) 0.0490(15) Uani 1 1 d . . . . . C8 C 0.5699(5) 0.1559(5) 0.1289(4) 0.065(2) Uani 1 1 d . . . . . H8 H 0.572445 0.099508 0.111777 0.078 Uiso 1 1 calc R . . . . C9 C 0.5319(5) 0.2225(5) 0.0983(3) 0.065(2) Uani 1 1 d . . . . . H9 H 0.503237 0.211269 0.061615 0.078 Uiso 1 1 calc R . . . . C10 C 0.5350(4) 0.3065(4) 0.1206(3) 0.0449(13) Uani 1 1 d . . . . . H10 H 0.512671 0.353337 0.097675 0.054 Uiso 1 1 calc R . . . . C6 C 0.6575(5) 0.1078(4) 0.2174(4) 0.0630(19) Uani 1 1 d . . . . . H6 H 0.663867 0.051232 0.201126 0.076 Uiso 1 1 calc R . . . . C5 C 0.6963(5) 0.1264(5) 0.2677(4) 0.060(2) Uani 1 1 d . . . . . H5 H 0.738144 0.087281 0.283406 0.072 Uiso 1 1 calc R . . . . C4 C 0.6766(4) 0.2061(4) 0.3002(3) 0.0467(14) Uani 1 1 d . . . . . C3 C 0.7075(4) 0.2220(5) 0.3576(3) 0.0593(18) Uani 1 1 d . . . . . H3 H 0.747571 0.182880 0.375481 0.071 Uiso 1 1 calc R . . . . C2 C 0.6803(5) 0.2941(5) 0.3885(3) 0.0597(18) Uani 1 1 d . . . . . H2 H 0.704431 0.308010 0.426339 0.072 Uiso 1 1 calc R . . . . C1 C 0.6178(4) 0.3453(5) 0.3637(3) 0.0472(14) Uani 1 1 d . . . . . N3 N 0.6908(8) 0.3364(8) 0.000000 0.121(5) Uani 1 2 d DS TU P . . N5 N 0.500000 0.500000 0.000000 0.117(10) Uani 1 8 d DS TU P A 2 N4 N 0.500000 0.500000 0.500000 0.183(17) Uani 1 8 d DS TU P . . O3B O 0.6693(11) 0.3805(9) 0.0443(5) 0.125(6) Uani 0.5 1 d D . . B 1 O5B O 0.456(4) 0.446(3) -0.0281(5) 0.21(3) Uani 0.25 1 d D U . A 2 O4B O 0.528(10) 0.565(4) 0.5277(6) 0.37(7) Uani 0.25 1 d D U . . . O3A O 0.6790(14) 0.2561(8) 0.000000 0.262(12) Uani 1 2 d DS TU P B . H1 H 0.596(4) 0.387(4) 0.378(3) 0.038(18) Uiso 1 1 d . . . . . O3C O 0.7679(9) 0.3622(12) 0.000000 0.200 Uiso 1 2 d DS TU P B . 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 Er1 0.0209(2) 0.0209(2) 0.0379(3) 0.000 0.000 0.000 O1 0.0243(16) 0.0255(17) 0.042(2) 0.0059(14) 0.0029(14) 0.0043(13) O2 0.0319(18) 0.0235(16) 0.0374(19) -0.0011(13) 0.0062(14) -0.0012(13) N1 0.026(2) 0.027(2) 0.039(2) 0.0060(17) -0.0009(16) 0.0013(16) C12 0.027(2) 0.028(2) 0.046(3) 0.003(2) 0.001(2) 0.0002(19) N2 0.026(2) 0.029(2) 0.038(2) -0.0041(17) 0.0048(16) 0.0041(16) O5A 0.051(6) 0.051(6) 0.025(7) 0.000 0.000 0.000 O4A 0.058(7) 0.058(7) 0.041(9) 0.000 0.000 0.000 C11 0.028(2) 0.027(2) 0.048(3) -0.003(2) 0.004(2) 0.0035(19) C7 0.041(3) 0.034(3) 0.072(4) -0.013(3) 0.008(3) 0.000(2) C8 0.073(5) 0.042(4) 0.081(5) -0.028(3) 0.009(4) -0.002(3) C9 0.077(5) 0.066(5) 0.052(4) -0.030(3) -0.001(3) 0.008(4) C10 0.045(3) 0.049(3) 0.042(3) -0.008(3) 0.000(2) 0.002(3) C6 0.065(5) 0.031(3) 0.094(5) -0.005(3) 0.004(4) 0.013(3) C5 0.051(4) 0.034(3) 0.096(6) 0.013(3) 0.001(4) 0.017(3) C4 0.032(3) 0.038(3) 0.071(4) 0.020(3) 0.000(3) 0.004(2) C3 0.042(3) 0.064(4) 0.072(5) 0.029(4) -0.013(3) 0.007(3) C2 0.052(4) 0.077(5) 0.051(4) 0.020(3) -0.014(3) 0.003(3) C1 0.051(4) 0.047(4) 0.044(3) 0.008(3) -0.006(3) 0.001(3) N3 0.102(9) 0.164(13) 0.096(9) 0.000 0.000 -0.044(9) N5 0.104(11) 0.104(11) 0.144(19) 0.000 0.000 0.000 N4 0.176(18) 0.176(18) 0.20(2) 0.000 0.000 0.000 O3B 0.136(13) 0.138(13) 0.100(11) -0.071(10) 0.015(10) 0.018(11) O5B 0.21(3) 0.21(3) 0.22(3) -0.039(19) -0.005(19) 0.025(18) O4B 0.36(7) 0.38(7) 0.37(7) -0.01(2) 0.00(2) 0.03(2) O3A 0.31(3) 0.21(2) 0.27(2) 0.000 0.000 -0.064(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Er1 O1 75.55(8) . 2_655 ? O1 Er1 O1 75.55(8) 2_655 4_665 ? O1 Er1 O1 120.06(18) . 4_665 ? O1 Er1 O1 75.55(8) . 3_565 ? O1 Er1 O1 75.55(8) 4_665 3_565 ? O1 Er1 O1 120.06(18) 2_655 3_565 ? O2 Er1 O1 133.98(12) 4_665 2_655 ? O2 Er1 O1 148.38(12) 3_565 2_655 ? O2 Er1 O1 68.79(12) 2_655 2_655 ? O2 Er1 O1 78.19(12) . 2_655 ? O2 Er1 O1 148.38(12) 2_655 3_565 ? O2 Er1 O1 78.19(12) 3_565 . ? O2 Er1 O1 68.79(12) . . ? O2 Er1 O1 133.98(12) 2_655 . ? O2 Er1 O1 68.79(12) 3_565 3_565 ? O2 Er1 O1 148.38(12) 4_665 . ? O2 Er1 O1 78.19(12) 4_665 3_565 ? O2 Er1 O1 68.79(12) 4_665 4_665 ? O2 Er1 O1 148.38(12) . 4_665 ? O2 Er1 O1 133.98(12) 3_565 4_665 ? O2 Er1 O1 78.19(12) 2_655 4_665 ? O2 Er1 O1 133.98(12) . 3_565 ? O2 Er1 O2 76.10(8) 2_655 . ? O2 Er1 O2 76.10(8) 2_655 4_665 ? O2 Er1 O2 76.10(8) 3_565 . ? O2 Er1 O2 121.30(17) 4_665 . ? O2 Er1 O2 121.30(17) 3_565 2_655 ? O2 Er1 O2 76.10(8) 3_565 4_665 ? N1 O1 Er1 127.9(3) . . ? N2 O2 Er1 127.9(3) . . ? O1 N1 C12 120.3(4) . . ? O1 N1 C1 118.7(5) . . ? C1 N1 C12 120.7(5) . . ? N1 C12 C11 122.9(4) . . ? N1 C12 C4 117.3(5) . . ? C4 C12 C11 119.5(5) . . ? O2 N2 C11 119.4(4) . . ? O2 N2 C10 118.6(5) . . ? C10 N2 C11 121.6(5) . . ? O5B O5A N5 60.4(5) 9_665 . ? O5B O5A N5 60.4(5) 11_655 . ? O5B O5A N5 60.4(5) 10_565 . ? O5B O5A N5 60.4(5) 12 . ? O5B O5A O5B 120.9(9) 12 9_665 ? O5B O5A O5B 75.9(4) 12 10_565 ? O5B O5A O5B 75.9(4) 9_665 10_565 ? N4 O4A O4B 60.1(5) . 10_566 ? N4 O4A O4B 60.1(5) . 11_656 ? N4 O4A O4B 60.1(5) . 9_666 ? N4 O4A O4B 60.1(5) . 12_556 ? O4B O4A O4B 120.2(9) 12_556 9_666 ? O4B O4A O4B 120.2(9) 10_566 11_656 ? O4B O4A O4B 75.6(4) 12_556 11_656 ? O4B O4A O4B 75.6(4) 10_566 9_666 ? O4B O4A O4B 75.6(4) 12_556 10_566 ? O4B O4A O4B 75.6(4) 9_666 11_656 ? N2 C11 C12 123.7(4) . . ? N2 C11 C7 117.2(5) . . ? C7 C11 C12 118.8(5) . . ? C11 C7 C6 117.5(6) . . ? C8 C7 C11 119.0(6) . . ? C8 C7 C6 123.4(6) . . ? C7 C8 H8 120.1 . . ? C9 C8 C7 119.8(6) . . ? C9 C8 H8 120.1 . . ? C8 C9 H9 119.8 . . ? C8 C9 C10 120.3(7) . . ? C10 C9 H9 119.8 . . ? N2 C10 C9 120.0(6) . . ? N2 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C7 C6 H6 119.0 . . ? C5 C6 C7 122.0(6) . . ? C5 C6 H6 119.0 . . ? C6 C5 H5 119.4 . . ? C6 C5 C4 121.3(6) . . ? C4 C5 H5 119.4 . . ? C12 C4 C5 117.8(6) . . ? C3 C4 C12 119.6(6) . . ? C3 C4 C5 122.5(6) . . ? C4 C3 H3 119.9 . . ? C2 C3 C4 120.2(6) . . ? C2 C3 H3 119.9 . . ? C3 C2 H2 120.8 . . ? C1 C2 C3 118.5(7) . . ? C1 C2 H2 120.8 . . ? N1 C1 C2 122.1(7) . . ? N1 C1 H1 111(5) . . ? C2 C1 H1 127(5) . . ? O3B N3 O3B 105.5(16) . 12 ? O3B N3 O3A 120.0(6) . . ? O3B N3 O3A 120.0(6) 12 . ? O3B N3 O3C 94.6(10) . . ? O3B N3 O3C 94.6(10) 12 . ? O3A N3 O3C 116.8(9) . . ? O5A N5 O5A 180.0 9_665 . ? O5A N5 O5B 59.8(7) 9_665 2_655 ? O5A N5 O5B 59.8(7) 9_665 3_565 ? O5A N5 O5B 120.2(7) 9_665 10_565 ? O5A N5 O5B 59.8(7) 9_665 . ? O5A N5 O5B 120.2(7) . 3_565 ? O5A N5 O5B 120.2(7) . . ? O5A N5 O5B 120.2(7) . 2_655 ? O5A N5 O5B 120.2(7) 9_665 9_665 ? O5A N5 O5B 59.8(7) . 9_665 ? O5A N5 O5B 59.8(7) . 10_565 ? O5B N5 O5B 75.3(6) 4_665 3_565 ? O5B N5 O5B 104.7(6) 12 3_565 ? O5B N5 O5B 75.3(6) 9_665 10_565 ? O5B N5 O5B 180(3) 11_655 3_565 ? O5B N5 O5B 104.7(6) 9_665 3_565 ? O5B N5 O5B 180.0(9) . 9_665 ? O5B N5 O5B 104.7(6) 4_665 10_565 ? O5B N5 O5B 75.3(6) . 3_565 ? O5B N5 O5B 119.5(14) 3_565 2_655 ? O5B N5 O5B 75.3(6) . 2_655 ? O5B N5 O5B 104.7(6) . 10_565 ? O5B N5 O5B 104.7(6) 9_665 2_655 ? O5B N5 O5B 75.3(6) 12 10_565 ? O5B N5 O5B 104.7(6) 12 2_655 ? O5B N5 O5B 119.5(14) 11_655 10_565 ? O5B N5 O5B 75.3(6) 4_665 2_655 ? O5B N5 O5B 180(3) 2_655 10_565 ? O5B N5 O5B 60.5(14) 11_655 2_655 ? O5B N5 O5B 60.5(14) 3_565 10_565 ? O4A N4 O4A 180.0 . 9_666 ? O4A N4 O4B 60.2(7) 9_666 3_565 ? O4A N4 O4B 60.2(7) . 10_566 ? O4A N4 O4B 119.8(7) . . ? O4A N4 O4B 119.8(7) . 4_665 ? O4A N4 O4B 60.2(7) 9_666 . ? O4A N4 O4B 119.8(7) . 2_655 ? O4A N4 O4B 60.2(7) . 9_666 ? O4A N4 O4B 119.8(7) 9_666 12_556 ? O4A N4 O4B 119.8(7) 9_666 9_666 ? O4A N4 O4B 60.2(7) 9_666 4_665 ? O4A N4 O4B 60.2(7) . 11_656 ? O4A N4 O4B 119.8(7) 9_666 10_566 ? O4A N4 O4B 119.8(7) 9_666 11_656 ? O4A N4 O4B 60.2(7) 9_666 2_655 ? O4A N4 O4B 119.8(7) . 3_565 ? O4A N4 O4B 60.2(7) . 12_556 ? O4B N4 O4B 59.5(15) . 12_556 ? O4B N4 O4B 59.5(15) 3_565 10_566 ? O4B N4 O4B 104.3(6) 12_556 2_655 ? O4B N4 O4B 120.5(15) 9_666 12_556 ? O4B N4 O4B 75.7(6) . 2_655 ? O4B N4 O4B 75.7(6) 11_656 12_556 ? O4B N4 O4B 75.7(6) 9_666 10_566 ? O4B N4 O4B 104.3(6) 3_565 12_556 ? O4B N4 O4B 104.3(6) 4_665 10_566 ? O4B N4 O4B 180.00(3) . 9_666 ? O4B N4 O4B 59.5(15) 11_656 2_655 ? O4B N4 O4B 104.3(6) . 11_656 ? O4B N4 O4B 180.00(3) 10_566 2_655 ? O4B N4 O4B 120.5(15) . 4_665 ? O4B N4 O4B 120.5(15) 11_656 10_566 ? O4B N4 O4B 59.5(15) 9_666 4_665 ? O4B N4 O4B 75.7(6) 12_556 10_566 ? O4B N4 O4B 104.3(6) 11_656 4_665 ? O4B N4 O4B 180.0(10) 11_656 3_565 ? O4B N4 O4B 75.7(6) 3_565 4_665 ? O4B N4 O4B 75.7(6) 9_666 11_656 ? O4B N4 O4B 180(4) 12_556 4_665 ? O4B N4 O4B 120.5(15) 3_565 2_655 ? O4B N4 O4B 75.7(6) . 3_565 ? O4B N4 O4B 75.7(6) 4_665 2_655 ? O4B N4 O4B 104.3(6) 9_666 3_565 ? O4B N4 O4B 104.3(7) . 10_566 ? O4B N4 O4B 104.3(6) 9_666 2_655 ? O5A O5B N5 59.8(5) 9_665 . ? O5A O5B O5B 52.0(2) 9_665 2_655 ? O5A O5B O5B 52.0(2) 9_665 3_565 ? N5 O5B O5B 52.3(3) . 2_655 ? N5 O5B O5B 52.3(3) . 3_565 ? O5B O5B O5B 90.001(5) 3_565 2_655 ? O5B O5B O5B 90.003(7) 12 3_565 ? O5B O5B O5B 90.000(12) 12 2_655 ? O4A O4B O4B 52.2(2) 9_666 3_565 ? O4A O4B O4B 52.2(2) 9_666 2_655 ? N4 O4B O4A 59.7(5) . 9_666 ? N4 O4B O4B 52.1(3) . 2_655 ? N4 O4B O4B 52.1(3) . 3_565 ? O4B O4B O4A 119.9(5) 12_556 9_666 ? O4B O4B N4 60.2(7) 12_556 . ? O4B O4B O4B 90.00(2) 3_565 2_655 ? O4B O4B O4B 90.00(8) 12_556 2_655 ? O4B O4B O4B 90.004(2) 12_556 3_565 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Er1 O1 2.321(3) 2_655 ? Er1 O1 2.321(3) 3_565 ? Er1 O1 2.321(3) 4_665 ? Er1 O1 2.321(3) . ? Er1 O2 2.309(3) 3_565 ? Er1 O2 2.309(3) 4_665 ? Er1 O2 2.309(3) . ? Er1 O2 2.309(3) 2_655 ? O1 N1 1.327(5) . ? O2 N2 1.325(5) . ? N1 C12 1.371(7) . ? N1 C1 1.355(8) . ? C12 C11 1.430(8) . ? C12 C4 1.410(7) . ? N2 C11 1.385(7) . ? N2 C10 1.351(7) . ? O5A N5 1.241(5) . ? O5A O5B 1.241(16) 11_655 ? O5A O5B 1.241(16) 12 ? O5A O5B 1.241(16) 10_565 ? O5A O5B 1.241(16) 9_665 ? O4A N4 1.245(5) . ? O4A O4B 1.252(17) 9_666 ? O4A O4B 1.252(17) 11_656 ? O4A O4B 1.252(17) 12_556 ? O4A O4B 1.252(17) 10_566 ? C11 C7 1.425(7) . ? C7 C8 1.403(11) . ? C7 C6 1.448(10) . ? C8 H8 0.9500 . ? C8 C9 1.365(11) . ? C9 H9 0.9500 . ? C9 C10 1.388(9) . ? C10 H10 0.9500 . ? C6 H6 0.9500 . ? C6 C5 1.308(12) . ? C5 H5 0.9500 . ? C5 C4 1.458(10) . ? C4 C3 1.396(10) . ? C3 H3 0.9500 . ? C3 C2 1.375(11) . ? C2 H2 0.9500 . ? C2 C1 1.362(9) . ? C1 H1 0.79(6) . ? N3 O3B 1.247(5) . ? N3 O3B 1.247(5) 12 ? N3 O3A 1.250(5) . ? N3 O3C 1.252(5) . ? N5 O5B 1.249(5) 10_565 ? N5 O5B 1.249(5) 3_565 ? N5 O5B 1.249(5) 4_665 ? N5 O5B 1.249(5) . ? N5 O5B 1.249(5) 2_655 ? N5 O5B 1.249(5) 9_665 ? N5 O5B 1.249(5) 12 ? N5 O5B 1.249(5) 11_655 ? N4 O4B 1.251(5) . ? N4 O4B 1.251(5) 12_556 ? N4 O4B 1.251(5) 2_655 ? N4 O4B 1.251(5) 9_666 ? N4 O4B 1.251(5) 4_665 ? N4 O4B 1.251(5) 11_656 ? N4 O4B 1.251(5) 3_565 ? N4 O4B 1.251(5) 10_566 ? O5B O5B 1.26(2) 12 ? O5B O5B 1.527(15) 3_565 ? O5B O5B 1.527(15) 2_655 ? O4B O4B 1.24(3) 12_556 ? O4B O4B 1.535(16) 2_655 ? O4B O4B 1.535(15) 3_565 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Er1 O1 N1 C12 -93.7(5) . . . . ? Er1 O1 N1 C1 92.9(5) . . . . ? Er1 O2 N2 C11 -94.6(5) . . . . ? Er1 O2 N2 C10 92.4(5) . . . . ? O1 N1 C12 C11 15.3(7) . . . . ? O1 N1 C12 C4 -158.7(4) . . . . ? O1 N1 C1 C2 166.2(6) . . . . ? O2 N2 C11 C12 17.3(7) . . . . ? O2 N2 C11 C7 -157.3(5) . . . . ? O2 N2 C10 C9 166.8(6) . . . . ? N1 C12 C11 N2 31.4(8) . . . . ? N1 C12 C11 C7 -154.1(5) . . . . ? N1 C12 C4 C5 164.2(5) . . . . ? N1 C12 C4 C3 -12.3(8) . . . . ? C12 N1 C1 C2 -7.2(9) . . . . ? C12 C11 C7 C8 170.9(6) . . . . ? C12 C11 C7 C6 -14.3(8) . . . . ? C12 C4 C3 C2 2.6(10) . . . . ? N2 C11 C7 C8 -14.3(8) . . . . ? N2 C11 C7 C6 160.5(6) . . . . ? O5A N5 O5B O5A 180.000(1) . . . 9_665 ? O5A N5 O5B O5B 116.7(5) . . . 3_565 ? O5A N5 O5B O5B 63.3(5) 9_665 . . 2_655 ? O5A N5 O5B O5B -63.3(5) 9_665 . . 3_565 ? O5A N5 O5B O5B 179.997(1) 9_665 . . 12 ? O5A N5 O5B O5B -0.003(1) . . . 12 ? O5A N5 O5B O5B -116.7(5) . . . 2_655 ? O4A N4 O4B O4A 180.00(3) . . . 9_666 ? O4A N4 O4B O4B 116.4(5) . . . 2_655 ? O4A N4 O4B O4B -63.6(5) 9_666 . . 2_655 ? O4A N4 O4B O4B 180.00(2) 9_666 . . 12_556 ? O4A N4 O4B O4B 0.00(2) . . . 12_556 ? O4A N4 O4B O4B 63.6(5) 9_666 . . 3_565 ? O4A N4 O4B O4B -116.4(5) . . . 3_565 ? C11 C12 C4 C5 -10.1(8) . . . . ? C11 C12 C4 C3 173.5(5) . . . . ? C11 N2 C10 C9 -6.0(9) . . . . ? C11 C7 C8 C9 3.9(11) . . . . ? C11 C7 C6 C5 -1.1(11) . . . . ? C7 C8 C9 C10 6.0(12) . . . . ? C7 C6 C5 C4 11.2(13) . . . . ? C8 C7 C6 C5 173.4(8) . . . . ? C8 C9 C10 N2 -5.1(11) . . . . ? C10 N2 C11 C12 -169.9(5) . . . . ? C10 N2 C11 C7 15.5(7) . . . . ? C6 C7 C8 C9 -170.6(7) . . . . ? C6 C5 C4 C12 -5.5(11) . . . . ? C6 C5 C4 C3 170.8(8) . . . . ? C5 C4 C3 C2 -173.7(7) . . . . ? C4 C12 C11 N2 -154.6(5) . . . . ? C4 C12 C11 C7 19.8(8) . . . . ? C4 C3 C2 C1 5.0(11) . . . . ? C3 C2 C1 N1 -3.0(10) . . . . ? C1 N1 C12 C11 -171.4(5) . . . . ? C1 N1 C12 C4 14.6(7) . . . . ? O5B O5A N5 O5B 90.000(1) 9_665 . . 11_655 ? O5B O5A N5 O5B 180.000(2) 9_665 . . 12 ? O5B O5A N5 O5B 180.000(2) 11_655 . . 10_565 ? O5B O5A N5 O5B 180.000(2) 10_565 . . 11_655 ? O5B O5A N5 O5B 0.000(1) 9_665 . . 4_665 ? O5B O5A N5 O5B 90.000(1) 12 . . 3_565 ? O5B O5A N5 O5B 90.000(2) 10_565 . . 9_665 ? O5B O5A N5 O5B -90.000(1) 9_665 . . 3_565 ? O5B O5A N5 O5B 90.000(2) 11_655 . . 12 ? O5B O5A N5 O5B 0.000(1) 10_565 . . 3_565 ? O5B O5A N5 O5B -90.000(1) 11_655 . . 4_665 ? O5B O5A N5 O5B 180.000(1) 11_655 . . 3_565 ? O5B O5A N5 O5B 0.003(1) 12 . . . ? O5B O5A N5 O5B 180.003(2) 9_665 . . . ? O5B O5A N5 O5B -90.000(2) 11_655 . . 9_665 ? O5B O5A N5 O5B 90.000(0) 9_665 . . 2_655 ? O5B O5A N5 O5B -90.000(2) 10_565 . . 12 ? O5B O5A N5 O5B 180.000(1) 10_565 . . 2_655 ? O5B O5A N5 O5B 180.000(1) 12 . . 4_665 ? O5B O5A N5 O5B 0.000(1) 11_655 . . 2_655 ? O5B O5A N5 O5B 90.000(1) 10_565 . . 4_665 ? O5B O5A N5 O5B 90.000(3) 12 . . 10_565 ? O5B O5A N5 O5B -90.000(1) 12 . . 11_655 ? O5B O5A N5 O5B -90.000(2) 9_665 . . 10_565 ? O5B O5A N5 O5B -90.000(0) 12 . . 2_655 ? O5B O5A N5 O5B 90.003(2) 11_655 . . . ? O5B O5A N5 O5B 180.000(2) 12 . . 9_665 ? O5B O5A N5 O5B -89.997(2) 10_565 . . . ? O5B N5 O5B O5A 180.003(2) 12 . . 9_665 ? O5B N5 O5B O5A -63.3(5) 2_655 . . 9_665 ? O5B N5 O5B O5A 63.3(5) 3_565 . . 9_665 ? O5B N5 O5B O5A 0.003(3) 4_665 . . 9_665 ? O5B N5 O5B O5A -116.7(5) 11_655 . . 9_665 ? O5B N5 O5B O5A 116.7(5) 10_565 . . 9_665 ? O5B N5 O5B O5B -63.3(5) 4_665 . . 3_565 ? O5B N5 O5B O5B -63.3(5) 10_565 . . 12 ? O5B N5 O5B O5B 126.6(10) 3_565 . . 2_655 ? O5B N5 O5B O5B -126.6(10) 2_655 . . 3_565 ? O5B N5 O5B O5B 116.7(5) 12 . . 3_565 ? O5B N5 O5B O5B 63.3(5) 4_665 . . 2_655 ? O5B N5 O5B O5B 180.000(4) 11_655 . . 3_565 ? O5B N5 O5B O5B 180.000(1) 4_665 . . 12 ? O5B N5 O5B O5B -116.7(5) 12 . . 2_655 ? O5B N5 O5B O5B 63.3(5) 11_655 . . 12 ? O5B N5 O5B O5B -53.4(10) 11_655 . . 2_655 ? O5B N5 O5B O5B -116.7(5) 3_565 . . 12 ? O5B N5 O5B O5B 180.000(0) 10_565 . . 2_655 ? O5B N5 O5B O5B 116.7(5) 2_655 . . 12 ? O5B N5 O5B O5B 53.4(10) 10_565 . . 3_565 ? O4B O4A N4 O4B 0.000(19) 12_556 . . . ? O4B O4A N4 O4B 180.000(14) 9_666 . . 12_556 ? O4B O4A N4 O4B -90.00(4) 12_556 . . 3_565 ? O4B O4A N4 O4B 90.000(12) 10_566 . . . ? O4B O4A N4 O4B 90.00(3) 11_656 . . 9_666 ? O4B O4A N4 O4B 90.00(3) 11_656 . . 4_665 ? O4B O4A N4 O4B -90.00(2) 10_566 . . 9_666 ? O4B O4A N4 O4B -90.00(3) 12_556 . . 10_566 ? O4B O4A N4 O4B 180.00(2) 12_556 . . 4_665 ? O4B O4A N4 O4B 90.00(3) 9_666 . . 10_566 ? O4B O4A N4 O4B 180.00(2) 10_566 . . 11_656 ? O4B O4A N4 O4B 180.00(3) 11_656 . . 10_566 ? O4B O4A N4 O4B 90.00(4) 9_666 . . 3_565 ? O4B O4A N4 O4B 90.00(4) 12_556 . . 2_655 ? O4B O4A N4 O4B 90.000(11) 10_566 . . 12_556 ? O4B O4A N4 O4B 180.000(13) 9_666 . . . ? O4B O4A N4 O4B -90.000(14) 11_656 . . 12_556 ? O4B O4A N4 O4B -90.000(16) 11_656 . . . ? O4B O4A N4 O4B -90.00(2) 10_566 . . 4_665 ? O4B O4A N4 O4B 180.00(3) 10_566 . . 2_655 ? O4B O4A N4 O4B 0.00(2) 9_666 . . 4_665 ? O4B O4A N4 O4B -90.00(3) 9_666 . . 2_655 ? O4B O4A N4 O4B -90.00(2) 9_666 . . 11_656 ? O4B O4A N4 O4B 0.00(3) 11_656 . . 2_655 ? O4B O4A N4 O4B 0.00(4) 10_566 . . 3_565 ? O4B O4A N4 O4B 180.00(4) 11_656 . . 3_565 ? O4B O4A N4 O4B 180.000(18) 12_556 . . 9_666 ? O4B O4A N4 O4B 90.00(2) 12_556 . . 11_656 ? O4B N4 O4B O4A 116.4(5) 11_656 . . 9_666 ? O4B N4 O4B O4A -116.4(5) 10_566 . . 9_666 ? O4B N4 O4B O4A 0.000(5) 4_665 . . 9_666 ? O4B N4 O4B O4A -63.6(5) 3_565 . . 9_666 ? O4B N4 O4B O4A 180.000(2) 12_556 . . 9_666 ? O4B N4 O4B O4A 63.6(5) 2_655 . . 9_666 ? O4B N4 O4B O4B 127.2(10) 2_655 . . 3_565 ? O4B N4 O4B O4B -116.4(5) 12_556 . . 3_565 ? O4B N4 O4B O4B -52.8(10) 10_566 . . 3_565 ? O4B N4 O4B O4B 180.00(3) 4_665 . . 12_556 ? O4B N4 O4B O4B 63.6(5) 4_665 . . 3_565 ? O4B N4 O4B O4B 52.8(10) 11_656 . . 2_655 ? O4B N4 O4B O4B -127.2(10) 3_565 . . 2_655 ? O4B N4 O4B O4B 180.000(11) 11_656 . . 3_565 ? O4B N4 O4B O4B 63.6(5) 10_566 . . 12_556 ? O4B N4 O4B O4B 116.4(5) 12_556 . . 2_655 ? O4B N4 O4B O4B -116.4(5) 2_655 . . 12_556 ? O4B N4 O4B O4B 180.000(6) 10_566 . . 2_655 ? O4B N4 O4B O4B -63.6(5) 4_665 . . 2_655 ? O4B N4 O4B O4B -63.6(5) 11_656 . . 12_556 ? O4B N4 O4B O4B 116.4(5) 3_565 . . 12_556 ? 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 _smtbx_masks_void_content 1 0.000 0.500 -0.507 585.3 139.8 ? 2 0.500 0.000 -0.698 585.3 139.8 ?