#------------------------------------------------------------------------------ #$Date: 2021-05-29 04:56:44 +0300 (Sat, 29 May 2021) $ #$Revision: 265602 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707529.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_7707529 loop_ _publ_author_name 'Wang, Fei' 'Gong, Hui-Wen' 'Zhang, Yan' 'Xue, Anqi' 'Zhu, Wenhua' 'Zhang, Yi-Quan' 'Huang, Zhen-Na' 'Sun, Hao-Ling' 'Liu, Bei' 'Fang, Yue-Yi' 'Gao, Song' _publ_section_title ; The comparative studies on the magnetic relaxation behaviour of the axially-elongated pentagonal-bipyramidal dysprosium and erbium ions in similar one-dimensional chain structures ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00944C _journal_year 2021 _chemical_formula_moiety 'C36 H35 Er Fe N11 O5, 4(H2 O)' _chemical_formula_sum 'C36 H43 Er Fe N11 O9' _chemical_formula_weight 996.92 _chemical_name_common {[ErFe(CN)6](2-PNO)5}(H2O)4,15Jan26e _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2020-10-08 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-03-22 deposited with the CCDC. 2021-05-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.930(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.4692(19) _cell_length_b 12.6996(13) _cell_length_c 20.397(2) _cell_measurement_reflns_used 2867 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 24.2719 _cell_measurement_theta_min 3.2084 _cell_volume 4508.4(8) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _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 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 298.0 _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_device_type 'PHOTON100 CMOS detector' _diffrn_measurement_method 'omega scan' _diffrn_radiation_monochromator 'TRIUMPH curved crystal monochromator' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0571 _diffrn_reflns_av_unetI/netI 0.0874 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 10291 _diffrn_reflns_point_group_measured_fraction_full 0.822 _diffrn_reflns_point_group_measured_fraction_max 0.817 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.393 _diffrn_reflns_theta_min 3.208 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.230 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6393 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2013)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.469 _exptl_crystal_description block _exptl_crystal_F_000 2008 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.628 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.118 _refine_ls_abs_structure_details ; Flack x determined using 1848 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.043(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 547 _refine_ls_number_reflns 6762 _refine_ls_number_restraints 14 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0754 _refine_ls_R_factor_gt 0.0464 _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^)+(0.0201P)^2^+15.8975P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.0858 _reflns_Friedel_coverage 0.673 _reflns_Friedel_fraction_full 0.664 _reflns_Friedel_fraction_max 0.658 _reflns_number_gt 5435 _reflns_number_total 6762 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00944c2.cif _cod_data_source_block a_CCDC3 _cod_database_code 7707529 _shelxl_version_number 2014/6 _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 0.703 _shelx_estimated_absorpt_t_min 0.628 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All O(H,H,H,H,H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O6-H6A = O6-H6B 0.96 with sigma of 0.02 H6A-H6B 1.52 with sigma of 0.02 O7-H7A = O7-H7B 0.96 with sigma of 0.02 H7A-H7B 1.52 with sigma of 0.02 O8-H8B = O8-H8A 0.96 with sigma of 0.02 H8B-H8A 1.52 with sigma of 0.02 O9-H9B = O9-H9A 0.96 with sigma of 0.02 H9B-H9A 1.52 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uiso(H7A) = Uiso(H7B) Uiso(H8B) = Uiso(H8A) Uiso(H9B) = Uiso(H9A) Uiso(H6A) = Uiso(H6B) 4.a Me refined with riding coordinates: C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C24(H24A,H24B, H24C), C36(H36A,H36B,H36C) 4.b Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11), C29(H29), C8(H8), C9(H9), C17(H17), C23(H23), C26(H26), C28(H28), C35(H35), C14(H14), C16(H16), C32(H32), C21(H21), C34(H34), C15(H15), C27(H27), C33(H33), C20(H20), C22(H22) ; _shelx_res_file ; TITL {[ErFe(CN)6](2-PNO)5}(H2O)4,15Jan26e, at r.t. in Cc #9 REM reset to Cc #9 CELL 0.71073 17.4692 12.6996 20.397 90 94.93 90 ZERR 4 0.0019 0.0013 0.0021 0 0.005 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H N O Fe Er UNIT 144 172 44 36 4 4 DFIX 0.96 O6 H6a O6 H6b DFIX 1.52 H6a H6b DFIX 0.96 O7 H7a O7 H7b DFIX 1.52 H7a H7b DFIX 0.96 O8 H8b O8 H8a DFIX 1.52 H8b H8a DFIX 0.96 O9 H9b O9 H9a DFIX 1.52 H9b H9a EADP H7a H7b EADP H8b H8a EADP H9b H9a EADP H6a H6b L.S. 4 PLAN 20 SIZE 0.17 0.21 0.23 TEMP 24.85 HTAB O6 N3 HTAB O7 N4 HTAB O8 N6 HTAB O9 N5 BOND $H HTAB CONF fmap 2 acta REM REM REM WGHT 0.020100 15.897500 FVAR 0.07689 ER1 6 0.846590 0.577858 0.972020 11.00000 0.02380 0.02851 = 0.03510 -0.00227 0.00322 -0.01012 FE1 5 1.099470 0.820684 0.965840 11.00000 0.02200 0.03115 = 0.04077 0.00235 0.00168 -0.01113 O5 4 0.775168 0.674335 0.896160 11.00000 0.06018 0.04239 = 0.02641 -0.00161 -0.00356 0.00369 N1 3 0.957924 0.679081 0.964768 11.00000 0.02750 0.03976 = 0.06024 -0.00214 0.00744 -0.01774 C6 1 1.043454 0.918068 0.907779 11.00000 0.04082 0.04978 = 0.08180 0.02346 0.00568 -0.00422 N9 3 0.969576 0.417879 1.053965 11.00000 0.03764 0.04438 = 0.04760 -0.00500 0.00322 0.00334 O1 4 0.803657 0.722781 1.022607 11.00000 0.05311 0.03349 = 0.04314 0.00360 0.00359 0.00992 O3 4 0.932157 0.442790 0.995499 11.00000 0.05063 0.04298 = 0.04326 0.00098 0.00009 -0.00605 C2 1 1.188171 0.911117 0.967693 11.00000 0.02799 0.03156 = 0.03967 0.00619 0.01087 -0.00331 C1 1 1.012085 0.731444 0.964029 11.00000 0.03068 0.03616 = 0.02492 0.00418 0.00414 0.00578 N3 3 1.040732 0.945417 1.081545 11.00000 0.06143 0.08480 = 0.08403 -0.03679 0.01771 -0.00571 O2 4 0.853594 0.545508 1.082119 11.00000 0.05225 0.04135 = 0.04215 -0.00361 0.00655 -0.00037 C5 1 1.134408 0.742020 0.891400 11.00000 0.03226 0.03470 = 0.03574 0.00742 -0.00185 -0.00858 N4 3 1.183553 0.670713 1.067225 11.00000 0.06361 0.05422 = 0.05399 0.01030 -0.00913 0.00904 N7 3 0.789248 0.820996 0.999454 11.00000 0.04253 0.06504 = 0.03741 -0.01521 -0.00192 0.01799 N5 3 1.152147 0.692191 0.848360 11.00000 0.05969 0.05425 = 0.05311 -0.00978 0.00605 0.00240 N10 3 0.929581 0.452566 0.857119 11.00000 0.05909 0.05795 = 0.04352 -0.01556 -0.00086 -0.00158 N6 3 1.011561 0.976152 0.873510 11.00000 0.07649 0.08984 = 0.09566 0.05144 -0.02274 -0.00343 C25 1 0.921708 0.349204 0.853372 11.00000 0.07901 0.06840 = 0.05361 -0.01682 0.00702 -0.02099 C7 1 0.718508 0.852630 0.986970 11.00000 0.06217 0.09510 = 0.04410 -0.01171 0.00793 0.00595 N2 3 1.239864 0.966173 0.968814 11.00000 0.02425 0.04906 = 0.07101 0.00633 0.01222 -0.02407 C10 1 0.835855 0.986468 0.968598 11.00000 0.11424 0.03846 = 0.09850 0.00622 0.02070 -0.00848 AFIX 43 H10 2 0.876958 1.031081 0.962836 11.00000 -1.20000 AFIX 0 O4 4 0.869869 0.510034 0.871926 11.00000 0.03167 0.06163 = 0.04438 -0.00759 0.00811 0.00411 C3 1 1.064070 0.898498 1.038852 11.00000 0.02798 0.04447 = 0.07377 -0.00768 0.00500 -0.01162 C11 1 0.848480 0.886816 0.992026 11.00000 0.05879 0.03949 = 0.10501 -0.00458 0.01605 0.00117 AFIX 43 H11 2 0.898524 0.863982 1.003009 11.00000 -1.20000 AFIX 0 C4 1 1.153870 0.725712 1.030477 11.00000 0.02970 0.05081 = 0.04086 0.00163 -0.00016 -0.01621 C29 1 0.996174 0.503520 0.842285 11.00000 0.04549 0.07724 = 0.07742 -0.00958 0.02080 -0.00510 AFIX 43 H29 2 0.999086 0.576608 0.843887 11.00000 -1.20000 AFIX 0 C8 1 0.703122 0.954680 0.962177 11.00000 0.08272 0.07785 = 0.07163 -0.00488 -0.00219 0.03147 AFIX 43 H8 2 0.652711 0.976493 0.951821 11.00000 -1.20000 AFIX 0 C9 1 0.761624 1.020142 0.953609 11.00000 0.10267 0.07396 = 0.09868 0.00606 -0.00248 0.04228 AFIX 43 H9 2 0.752058 1.087885 0.937631 11.00000 -1.20000 AFIX 0 N11 3 0.744318 0.664439 0.834165 11.00000 0.06092 0.03525 = 0.05747 0.00170 0.01369 0.01133 N8 3 0.810607 0.595858 1.124613 11.00000 0.07521 0.03384 = 0.02859 -0.00284 0.00955 0.00626 C18 1 0.924028 0.702538 1.154469 11.00000 0.07182 0.08864 = 0.08498 -0.02306 -0.02019 0.00020 AFIX 33 H18A 2 0.938850 0.760275 1.183181 11.00000 -1.50000 H18B 2 0.955852 0.642653 1.166170 11.00000 -1.50000 H18C 2 0.930168 0.722280 1.109792 11.00000 -1.50000 AFIX 0 C17 1 0.736812 0.567534 1.126630 11.00000 0.05859 0.05869 = 0.05949 0.00495 0.03212 -0.00743 AFIX 43 H17 2 0.716186 0.514288 1.099226 11.00000 -1.20000 AFIX 0 C23 1 1.027467 0.480355 1.075940 11.00000 0.03841 0.06590 = 0.07100 0.00788 -0.00717 -0.00648 AFIX 43 H23 2 1.041345 0.537168 1.050744 11.00000 -1.20000 AFIX 0 C19 1 0.949068 0.331519 1.086816 11.00000 0.06513 0.04237 = 0.06494 0.01108 0.00220 -0.00488 C26 1 0.985768 0.290349 0.836023 11.00000 0.06239 0.08021 = 0.08915 -0.03166 0.01692 0.00608 AFIX 43 H26 2 0.982161 0.217332 0.834130 11.00000 -1.20000 AFIX 0 C31 1 0.774080 0.720752 0.787733 11.00000 0.06684 0.05512 = 0.05561 -0.00721 0.00749 0.00449 C28 1 1.056603 0.446657 0.825548 11.00000 0.04891 0.10990 = 0.09318 -0.02150 0.01478 -0.02077 AFIX 43 H28 2 1.101799 0.479954 0.816154 11.00000 -1.20000 AFIX 0 C13 1 0.843206 0.675597 1.160997 11.00000 0.08800 0.05937 = 0.02568 -0.00386 -0.00021 0.01091 C35 1 0.681397 0.601283 0.823064 11.00000 0.06971 0.04048 = 0.05392 0.00021 -0.01285 -0.00125 AFIX 43 H35 2 0.664229 0.560021 0.856503 11.00000 -1.20000 AFIX 0 C14 1 0.796827 0.726229 1.202209 11.00000 0.11060 0.08652 = 0.05430 -0.01937 -0.00160 0.02472 AFIX 43 H14 2 0.816588 0.782233 1.227720 11.00000 -1.20000 AFIX 0 C30 1 0.850599 0.301015 0.869557 11.00000 0.07617 0.07417 = 0.07705 -0.01931 0.02119 -0.02444 AFIX 33 H30A 2 0.853914 0.226052 0.864439 11.00000 -1.50000 H30B 2 0.841962 0.317338 0.914282 11.00000 -1.50000 H30C 2 0.808781 0.327711 0.840679 11.00000 -1.50000 AFIX 0 C16 1 0.692193 0.616701 1.168751 11.00000 0.08738 0.08850 = 0.05525 0.00571 0.03535 0.00877 AFIX 43 H16 2 0.641575 0.595466 1.171240 11.00000 -1.20000 AFIX 0 C32 1 0.737404 0.717804 0.724419 11.00000 0.13408 0.09480 = 0.04045 -0.00591 -0.02072 0.01929 AFIX 43 H32 2 0.757335 0.756561 0.691139 11.00000 -1.20000 AFIX 0 C12 1 0.656139 0.776374 0.999213 11.00000 0.05851 0.12696 = 0.09026 -0.02597 -0.00301 0.03506 AFIX 33 H12A 2 0.607038 0.808715 0.988230 11.00000 -1.50000 H12B 2 0.660812 0.714883 0.972474 11.00000 -1.50000 H12C 2 0.660509 0.756546 1.044799 11.00000 -1.50000 AFIX 0 C21 1 1.047528 0.373138 1.170737 11.00000 0.07513 0.10000 = 0.07620 0.01382 -0.01920 0.03224 AFIX 43 H21 2 1.074154 0.357136 1.210951 11.00000 -1.20000 AFIX 0 C34 1 0.644942 0.600545 0.762219 11.00000 0.09419 0.07936 = 0.06116 -0.02387 -0.01392 0.00304 AFIX 43 H34 2 0.600474 0.560745 0.753944 11.00000 -1.20000 AFIX 0 C15 1 0.721138 0.695469 1.206513 11.00000 0.12629 0.09071 = 0.05685 -0.00216 0.04438 0.04082 AFIX 43 H15 2 0.690921 0.729389 1.235403 11.00000 -1.20000 AFIX 0 C27 1 1.050485 0.335937 0.822444 11.00000 0.09642 0.08885 = 0.09952 -0.03524 0.01648 0.01341 AFIX 43 H27 2 1.091634 0.295464 0.810947 11.00000 -1.20000 AFIX 0 C33 1 0.673381 0.659623 0.710510 11.00000 0.14442 0.10489 = 0.05225 -0.02457 -0.01689 0.02813 AFIX 43 H33 2 0.648657 0.658317 0.668278 11.00000 -1.20000 AFIX 0 C20 1 0.989089 0.309868 1.145710 11.00000 0.08151 0.07103 = 0.06822 0.01758 -0.00616 0.01429 AFIX 43 H20 2 0.976219 0.250689 1.169271 11.00000 -1.20000 AFIX 0 C24 1 0.884667 0.270009 1.056589 11.00000 0.11077 0.06871 = 0.09879 0.02548 -0.02950 -0.03885 AFIX 33 H24A 2 0.875373 0.210921 1.084168 11.00000 -1.50000 H24B 2 0.839558 0.313423 1.051528 11.00000 -1.50000 H24C 2 0.896774 0.245288 1.014218 11.00000 -1.50000 AFIX 0 C22 1 1.066761 0.460330 1.136318 11.00000 0.05479 0.09861 = 0.09648 0.00339 -0.01981 0.01042 AFIX 43 H22 2 1.105578 0.505275 1.153273 11.00000 -1.20000 AFIX 0 C36 1 0.842544 0.783183 0.805659 11.00000 0.08972 0.07875 = 0.09591 0.00948 0.00889 -0.01835 AFIX 33 H36A 2 0.857523 0.819480 0.767505 11.00000 -1.50000 H36B 2 0.831786 0.833551 0.838742 11.00000 -1.50000 H36C 2 0.883488 0.737704 0.822556 11.00000 -1.50000 AFIX 0 O6 4 0.927880 1.031997 1.161811 11.00000 0.10786 0.10603 = 0.09322 -0.00706 0.03840 0.01473 O9 4 1.235700 0.533467 0.772520 11.00000 0.09863 0.08243 = 0.08686 -0.00884 0.02423 0.01012 O8 4 0.896071 1.058812 0.781782 11.00000 0.08300 0.06619 = 0.07652 0.00110 -0.01468 0.01096 O7 4 1.268344 0.504689 1.138603 11.00000 0.08891 0.14647 = 0.10585 0.04454 0.00013 0.03089 H9A 2 1.264531 0.471142 0.784443 11.00000 -1.20000 H9B 2 1.212758 0.554377 0.811433 11.00000 -1.20000 H8A 2 0.913781 1.044497 0.739072 11.00000 -1.20000 H8B 2 0.917497 1.002093 0.808870 11.00000 -1.20000 H7A 2 1.255121 0.577105 1.131789 11.00000 -1.20000 H7B 2 1.321187 0.503210 1.154308 11.00000 -1.20000 H6A 2 0.959506 0.981964 1.140974 11.00000 -1.20000 H6B 2 0.964844 1.073381 1.188901 11.00000 -1.20000 HKLF 4 REM {[ErFe(CN)6](2-PNO)5}(H2O)4,15Jan26e, at r.t. in Cc #9 REM R1 = 0.0464 for 5435 Fo > 4sig(Fo) and 0.0754 for all 6762 data REM 547 parameters refined using 14 restraints END WGHT 0.0201 15.9260 REM Instructions for potential hydrogen bonds EQIV $1 x, -y+2, z+1/2 HTAB C14 O8_$1 HTAB O9 N5 EQIV $2 x, -y+2, z-1/2 HTAB O8 O6_$2 HTAB O8 N6 HTAB O7 N4 EQIV $3 x+1/2, y-1/2, z HTAB O7 O6_$3 HTAB O6 N3 REM Highest difference peak 0.628, deepest hole -0.960, 1-sigma level 0.118 Q1 1 0.5998 0.8336 0.9720 11.00000 0.05 0.63 Q2 1 0.7981 0.5822 0.9222 11.00000 0.05 0.62 Q3 1 0.8826 0.6783 0.9529 11.00000 0.05 0.61 Q4 1 0.8963 0.5671 1.0194 11.00000 0.05 0.60 Q5 1 1.1147 0.7378 1.0011 11.00000 0.05 0.60 Q6 1 0.8483 0.5775 1.0057 11.00000 0.05 0.58 Q7 1 0.8929 0.6550 0.9436 11.00000 0.05 0.56 Q8 1 0.8470 0.5779 0.9416 11.00000 0.05 0.55 Q9 1 0.8549 0.2614 0.9758 11.00000 0.05 0.55 Q10 1 0.8363 0.4976 0.9208 11.00000 0.05 0.51 Q11 1 0.9097 0.7585 0.8823 11.00000 0.05 0.50 Q12 1 1.3011 1.0065 1.0060 11.00000 0.05 0.50 Q13 1 0.8544 0.5034 1.0262 11.00000 0.05 0.50 Q14 1 0.8878 0.4532 0.8954 11.00000 0.05 0.49 Q15 1 0.7821 0.7554 1.0609 11.00000 0.05 0.49 Q16 1 0.8981 0.4974 0.9378 11.00000 0.05 0.49 Q17 1 1.0153 1.1662 1.2399 11.00000 0.05 0.48 Q18 1 0.8391 0.6650 0.9250 11.00000 0.05 0.48 Q19 1 1.1446 0.8189 1.0114 11.00000 0.05 0.48 Q20 1 0.9860 0.5024 1.0021 11.00000 0.05 0.47 ; _shelx_res_checksum 97052 _shelx_hkl_file ; -4 0 0 272.60 4.98 4 0 0 244.08 4.59 6 0 0 229.43 5.40 -6 0 0 224.87 5.66 8 0 0 245.28 6.21 -8 0 0 269.59 6.77 -10 0 0 246.49 7.44 10 0 0 237.90 6.77 12 0 0 252.56 7.85 -12 0 0 258.43 8.45 14 0 0 73.69 5.20 16 0 0 133.56 7.29 -16 0 0 128.20 8.18 -18 0 0 26.27 6.52 18 0 0 41.09 5.50 20 0 0 95.18 8.83 -20 0 0 66.77 8.69 3 -1 0 248.13 4.35 -3 -1 0 215.42 3.60 -3 1 0 203.96 3.94 3 1 0 247.81 3.88 5 -1 0 257.41 5.72 -5 -1 0 272.01 5.38 5 1 0 243.11 4.97 -5 1 0 270.53 6.01 -7 -1 0 300.38 6.50 7 -1 0 266.45 6.37 7 1 0 263.06 5.81 -7 1 0 294.21 6.88 -9 -1 0 270.37 7.30 9 -1 0 255.34 6.98 -9 1 0 277.61 7.87 9 1 0 251.68 6.50 11 -1 0 137.73 6.08 -11 -1 0 146.32 6.60 -11 1 0 148.22 6.73 11 1 0 136.96 5.81 -13 -1 0 108.11 6.98 13 -1 0 92.82 5.57 13 1 0 89.15 5.41 -13 1 0 102.27 7.20 -15 -1 0 34.56 5.06 15 -1 0 66.25 5.97 15 1 0 55.73 5.31 -15 1 0 51.73 5.72 -17 -1 0 40.71 6.17 17 1 0 56.37 6.15 -17 1 0 36.48 5.66 19 -1 0 41.09 5.88 -19 -1 0 27.95 6.83 -19 1 0 37.48 7.06 19 1 0 42.12 6.01 0 -2 0 62.46 1.77 0 2 0 63.12 1.63 2 -2 0 266.01 4.37 -2 2 0 235.49 4.06 -4 -2 0 31.15 2.31 4 -2 0 24.71 2.99 -4 2 0 33.77 2.76 -6 -2 0 302.85 5.97 6 -2 0 346.83 7.32 -6 2 0 297.56 6.70 6 2 0 338.94 6.19 8 -2 0 49.23 3.91 -8 -2 0 57.25 3.92 8 2 0 40.43 2.88 -8 2 0 45.73 3.98 -10 -2 0 141.09 5.74 10 -2 0 137.08 5.95 10 2 0 141.63 5.18 -10 2 0 144.15 6.30 -12 -2 0 38.80 4.52 12 -2 0 24.00 3.72 -12 2 0 37.53 4.67 12 2 0 29.51 3.50 14 -2 0 54.42 5.29 -14 2 0 59.18 6.78 -16 -2 0 2.33 4.13 16 -2 0 8.33 3.05 -16 2 0 5.43 3.96 16 2 0 9.97 3.91 18 -2 0 33.43 5.13 -18 -2 0 22.01 6.62 -18 2 0 20.63 5.39 18 2 0 30.68 5.52 20 -2 0 -1.83 5.28 -20 -2 0 -4.93 6.99 -20 2 0 -15.11 6.60 -1 -3 0 174.78 3.37 1 -3 0 184.65 3.79 -1 3 0 167.60 3.62 3 -3 0 31.50 2.61 -3 3 0 27.78 2.48 5 -3 0 223.24 5.93 -5 -3 0 229.01 4.90 -5 3 0 237.17 5.72 -7 -3 0 43.22 3.27 7 -3 0 44.60 3.73 -7 3 0 46.30 3.75 9 -3 0 35.78 4.41 -9 -3 0 47.65 4.17 -9 3 0 41.02 4.31 -11 -3 0 15.65 3.42 11 -3 0 11.07 3.30 -11 3 0 15.15 3.66 -13 -3 0 32.23 4.82 13 -3 0 15.71 4.05 15 -3 0 3.10 3.33 -15 -3 0 5.91 4.15 -15 3 0 1.47 3.77 17 -3 0 10.13 3.72 -17 -3 0 12.65 5.61 -17 3 0 6.60 4.83 -19 -3 0 5.83 6.58 19 -3 0 4.98 4.98 -19 3 0 5.35 5.62 0 -4 0 24.52 2.16 0 4 0 24.74 2.13 2 -4 0 7.31 1.64 -2 -4 0 8.79 1.33 -2 4 0 7.12 1.61 4 -4 0 49.91 3.22 -4 4 0 47.81 3.18 -6 -4 0 25.63 2.68 6 -4 0 33.25 3.68 -6 4 0 30.25 3.39 8 -4 0 102.82 5.23 -8 -4 0 127.90 4.92 -8 4 0 138.58 5.68 10 -4 0 13.13 3.26 -10 -4 0 12.58 2.96 -10 4 0 16.45 3.37 -12 -4 0 15.64 3.82 -12 4 0 13.09 3.86 14 -4 0 20.70 4.18 -14 4 0 16.64 4.40 -16 -4 0 13.31 4.96 -16 4 0 9.34 5.01 18 -4 0 12.56 4.56 -18 -4 0 6.97 6.42 -18 4 0 0.28 5.60 -20 -4 0 1.47 8.29 -1 -5 0 132.45 3.80 1 -5 0 98.65 3.57 -1 5 0 130.45 3.93 1 5 0 95.10 3.20 3 -5 0 70.92 3.60 -3 -5 0 86.86 3.28 -3 5 0 87.01 3.67 5 -5 0 172.95 5.53 -5 5 0 171.37 5.60 -7 -5 0 206.43 5.80 7 -5 0 165.00 6.16 -7 5 0 203.75 6.54 9 -5 0 51.07 4.86 -9 -5 0 43.13 4.30 -9 5 0 44.32 4.63 -11 -5 0 127.33 6.65 11 -5 0 102.42 6.46 -11 5 0 123.03 6.55 -13 -5 0 40.54 5.34 13 -5 0 31.05 4.67 -13 5 0 56.66 5.95 15 -5 0 58.19 6.46 -15 -5 0 58.79 6.48 -15 5 0 76.10 7.05 17 -5 0 17.11 5.25 -17 -5 0 18.03 6.09 -17 5 0 26.38 5.83 -19 -5 0 32.39 7.88 19 -5 0 18.02 6.20 -19 5 0 32.81 6.56 0 -6 0 48.84 2.98 0 6 0 52.47 3.01 -2 -6 0 245.86 5.54 2 -6 0 235.89 5.96 -2 6 0 234.79 5.82 4 -6 0 154.57 5.38 -4 -6 0 169.44 4.87 -4 6 0 162.60 5.35 6 -6 0 300.38 8.13 -6 6 0 338.33 8.36 8 -6 0 40.08 4.62 -8 -6 0 57.34 4.34 -8 6 0 50.54 4.78 -10 -6 0 178.76 6.95 10 -6 0 169.65 7.94 -10 6 0 172.41 7.38 -12 -6 0 22.09 4.11 12 -6 0 19.92 4.20 -12 6 0 20.38 3.91 -14 -6 0 116.39 8.58 14 -6 0 101.95 7.32 -14 6 0 113.00 7.66 -16 -6 0 6.50 5.51 16 -6 0 16.09 5.01 -16 6 0 14.38 4.99 -18 -6 0 50.12 8.34 18 -6 0 52.52 6.91 -18 6 0 43.93 7.13 1 -7 0 293.35 6.98 -1 -7 0 321.42 6.93 -1 7 0 309.56 6.99 3 -7 0 187.17 6.07 -3 -7 0 213.21 5.80 -3 7 0 216.59 6.37 5 -7 0 60.29 4.76 -5 -7 0 74.66 4.16 -5 7 0 75.55 4.85 7 -7 0 139.65 6.89 -7 7 0 156.33 6.40 -9 -7 0 111.54 5.92 9 -7 0 115.61 7.18 -9 7 0 115.37 6.58 -11 -7 0 62.61 6.08 11 -7 0 54.06 5.64 -11 7 0 55.68 6.17 13 -7 0 81.34 7.37 -13 7 0 90.79 7.85 15 -7 0 30.20 5.42 -15 -7 0 28.66 5.94 -15 7 0 21.54 5.53 17 -7 0 40.31 5.99 -17 -7 0 44.06 8.20 -17 7 0 31.50 6.75 0 -8 0 285.74 7.27 0 8 0 273.91 6.92 2 -8 0 51.35 4.35 -2 -8 0 46.61 4.08 -2 8 0 42.60 4.15 -4 -8 0 81.78 4.65 4 -8 0 66.96 4.69 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4.81 3 1 -20 17.45 3.63 1 1 -20 48.56 4.96 -1 -1 -20 26.78 4.77 -1 1 -20 36.34 4.53 -1 1 -20 33.79 4.83 -3 -1 -20 60.71 7.16 -5 -1 -20 40.14 5.57 -5 1 -20 32.04 5.52 -7 -1 -20 28.46 6.28 -7 1 -20 17.58 5.91 -9 -1 -20 10.43 6.62 -9 1 -20 12.13 7.40 12 -2 -20 -4.06 6.82 12 2 -20 1.88 4.73 -12 2 20 5.44 5.66 10 -2 -20 2.47 5.72 -10 2 20 17.37 5.24 10 2 -20 13.58 4.56 8 -2 -20 3.82 5.23 8 2 -20 6.20 3.89 6 -2 -20 14.50 5.06 6 2 -20 18.63 3.91 4 -2 -20 3.44 4.21 4 2 -20 4.67 3.32 2 -2 -20 20.44 4.61 2 2 -20 25.12 3.82 0 -2 -20 12.58 4.43 0 2 -20 15.30 3.64 0 2 -20 15.57 3.84 -2 -2 -20 18.60 4.89 -2 2 -20 17.70 4.31 -2 2 -20 19.87 4.21 -4 -2 -20 12.86 4.41 -6 -2 -20 9.20 5.29 -6 2 -20 11.26 5.49 -8 -2 -20 2.23 5.87 -8 2 -20 2.04 6.51 -10 -2 -20 4.39 6.58 -10 2 -20 11.22 8.05 -11 3 20 9.58 5.84 11 3 -20 2.98 3.51 9 -3 -20 2.37 5.93 9 3 -20 3.32 3.22 7 -3 -20 4.19 5.08 7 3 -20 -0.01 2.96 5 -3 -20 8.53 4.41 5 3 -20 -0.16 2.92 3 -3 -20 7.27 4.67 3 3 -20 8.51 2.95 3 3 -20 14.58 3.20 1 -3 -20 -3.10 4.23 1 3 -20 3.60 3.15 1 3 -20 3.33 3.14 -1 -3 -20 6.62 4.35 -1 3 -20 0.72 3.80 -1 3 -20 4.73 3.55 -3 -3 -20 -1.01 4.47 -3 3 -20 2.52 4.30 -5 -3 -20 3.88 4.97 -5 3 -20 3.76 5.24 -7 -3 -20 5.18 5.55 -7 3 -20 10.76 6.55 -9 -3 -20 -0.33 6.69 -9 3 -20 -2.19 7.26 12 -4 -20 -2.05 7.45 -12 4 20 0.61 6.58 10 -4 -20 -11.94 5.55 10 4 -20 2.50 1.81 -10 4 20 -1.32 5.95 6 -4 -20 -4.56 5.13 6 4 -20 5.02 1.85 6 4 -20 5.55 1.69 4 -4 -20 0.06 4.56 4 4 -20 3.38 2.14 4 4 -20 -0.13 2.13 2 -4 -20 4.81 4.68 2 4 -20 0.83 2.55 2 4 -20 2.57 2.69 0 -4 -20 7.62 5.11 0 4 -20 7.48 3.46 0 4 -20 5.14 3.08 -2 4 -20 6.14 3.47 -2 4 -20 6.10 4.07 -4 -4 -20 3.31 4.58 -4 4 -20 3.57 5.01 -6 -4 -20 7.47 5.18 -6 4 -20 1.65 5.67 -8 -4 -20 8.03 6.33 -8 4 -20 15.95 7.09 11 -5 -20 -8.89 7.27 -11 5 20 14.06 6.71 9 -5 -20 1.56 6.18 7 -5 -20 27.84 6.44 5 -5 -20 17.01 5.67 1 -5 -20 13.60 5.69 1 5 -20 11.50 2.74 1 5 -20 11.95 2.50 -1 -5 -20 27.05 5.52 -1 5 -20 25.79 3.94 -1 5 -20 29.16 3.71 -3 -5 -20 4.08 5.30 -3 5 -20 7.66 4.29 -5 -5 -20 17.88 5.93 -5 5 -20 27.29 5.88 -7 -5 -20 14.00 6.02 -7 5 -20 14.43 6.43 10 -6 -20 11.08 7.31 -10 6 20 23.61 7.63 8 -6 -20 4.94 6.51 6 -6 -20 15.30 6.01 4 -6 -20 27.94 5.61 2 -6 -20 32.19 6.27 0 -6 -20 24.03 6.54 0 6 -20 21.86 2.70 0 6 -20 18.26 2.39 -2 -6 -20 50.45 6.84 -2 6 -20 39.63 4.56 -2 6 -20 52.01 5.52 -4 -6 -20 10.76 5.99 -4 6 -20 2.61 4.77 -6 -6 -20 39.59 7.07 7 -7 -20 10.13 7.00 5 -7 -20 24.91 6.54 3 -7 -20 -2.57 6.03 1 -7 -20 20.28 6.32 -1 -7 -20 15.63 6.57 -1 7 -20 20.97 2.47 -1 7 -20 32.76 3.96 -3 -7 -20 20.34 5.99 -3 7 -20 19.14 4.40 -5 -7 -20 28.61 6.73 -5 7 -20 16.46 5.56 6 -8 -20 1.10 6.83 4 -8 -20 -0.82 6.72 2 -8 -20 9.48 6.39 0 -8 -20 4.93 6.31 -2 -8 -20 0.45 6.78 -2 8 -20 6.03 2.37 -2 8 -20 2.08 2.66 12 0 -21 -4.35 6.44 8 0 -21 -8.79 4.48 6 0 -21 2.26 4.51 4 0 -21 2.15 3.98 2 0 -21 -4.18 3.81 -2 0 -21 -3.66 4.52 -2 0 -21 -3.11 4.36 -4 0 -21 4.30 5.05 -4 0 -21 2.58 5.10 -6 0 -21 7.98 6.03 -8 0 -21 3.72 7.11 11 -1 -21 11.44 6.56 11 1 -21 15.38 5.80 9 -1 -21 -10.46 5.01 9 1 -21 3.32 4.74 7 -1 -21 20.08 5.61 7 1 -21 7.89 4.36 5 1 -21 0.78 3.93 3 -1 -21 9.47 4.48 3 1 -21 5.92 3.91 1 -1 -21 3.95 4.37 1 1 -21 4.27 4.18 -1 -1 -21 14.44 4.90 -1 1 -21 13.63 4.54 -1 1 -21 15.69 4.59 -3 -1 -21 1.72 4.63 -3 1 -21 5.86 4.96 -3 1 -21 9.81 4.66 -5 -1 -21 5.72 5.07 -5 1 -21 5.33 5.29 -7 -1 -21 4.37 6.27 -7 1 -21 -1.14 6.34 -9 -1 -21 15.49 7.69 -9 1 -21 7.88 7.77 12 2 -21 2.79 5.16 -12 2 21 7.62 6.29 10 -2 -21 19.78 6.55 10 2 -21 19.75 5.17 8 -2 -21 10.24 5.83 8 2 -21 9.76 4.31 6 -2 -21 18.80 5.53 6 2 -21 21.45 4.31 4 -2 -21 8.51 4.50 4 2 -21 12.46 3.95 2 -2 -21 35.24 5.57 2 2 -21 31.43 4.39 0 -2 -21 25.35 5.32 0 2 -21 30.67 4.74 0 2 -21 28.44 4.51 -2 -2 -21 40.52 5.86 -2 2 -21 42.33 5.34 -2 2 -21 43.88 5.39 -4 2 -21 -1.87 5.12 -6 -2 -21 28.19 6.01 -6 -2 -21 18.90 6.07 -6 2 -21 27.03 6.69 -8 -2 -21 7.14 6.72 -8 2 -21 25.53 8.41 11 -3 -21 17.07 7.46 11 3 -21 17.03 3.99 -11 3 21 24.83 6.95 9 -3 -21 13.29 6.66 9 3 -21 28.79 4.08 7 -3 -21 29.62 6.54 7 3 -21 23.04 3.69 5 -3 -21 33.21 6.08 5 3 -21 20.45 3.62 3 -3 -21 26.03 5.55 3 3 -21 32.63 4.07 3 3 -21 27.92 3.73 1 -3 -21 22.53 5.95 1 3 -21 23.56 3.93 1 3 -21 19.57 3.98 -1 -3 -21 18.85 5.50 -1 3 -21 28.77 4.58 -1 3 -21 14.54 4.44 -3 -3 -21 42.03 6.41 -3 3 -21 35.19 5.68 -3 3 -21 30.50 5.11 -5 -3 -21 23.49 5.65 -5 3 -21 24.48 6.47 -7 -3 -21 25.72 6.73 -7 -3 -21 38.06 6.70 -7 3 -21 27.32 7.39 10 -4 -21 -7.59 6.49 8 -4 -21 11.89 6.48 6 4 -21 10.91 2.08 6 4 -21 11.28 1.94 4 4 -21 39.59 4.12 4 4 -21 37.46 3.07 2 4 -21 16.50 3.32 2 4 -21 15.63 3.12 0 4 -21 26.28 3.96 0 4 -21 31.53 4.49 -2 -4 -21 3.44 5.10 -2 4 -21 9.90 4.19 -2 4 -21 13.92 4.81 -4 -4 -21 26.39 6.74 -4 4 -21 28.83 5.95 -6 -4 -21 20.92 6.40 -6 4 -21 9.84 6.49 9 -5 -21 0.34 7.16 7 -5 -21 2.78 5.92 5 -5 -21 12.07 6.19 3 -5 -21 11.56 5.64 1 -5 -21 19.90 6.20 1 5 -21 22.10 3.32 1 5 -21 16.40 2.87 -1 -5 -21 3.49 5.45 -1 5 -21 7.29 3.81 -1 5 -21 4.88 3.23 -3 -5 -21 6.62 5.64 -3 5 -21 16.84 4.84 -3 5 -21 6.79 4.34 -5 -5 -21 1.50 5.93 -7 -5 -21 22.42 6.87 8 -6 -21 6.56 7.59 6 -6 -21 -6.01 6.32 4 -6 -21 6.21 6.31 2 -6 -21 -0.10 5.94 0 -6 -21 -5.74 6.26 0 6 -21 0.71 2.59 0 6 -21 4.24 2.28 -2 -6 -21 -2.87 5.87 -2 6 -21 4.47 4.29 -2 6 -21 3.87 3.53 -4 -6 -21 2.02 6.60 -4 6 -21 -0.32 5.24 5 -7 -21 4.47 7.41 3 -7 -21 -5.47 5.90 1 -7 -21 11.83 6.41 -1 -7 -21 -2.96 6.22 -1 7 -21 2.48 2.07 -1 7 -21 6.17 2.52 -3 -7 -21 2.22 6.41 -3 7 -21 4.08 3.81 -3 7 -21 1.50 4.24 10 0 -22 9.88 6.28 6 0 -22 21.23 5.61 4 0 -22 40.53 5.67 0 0 -22 27.56 5.37 -2 0 -22 33.14 6.07 -2 0 -22 20.32 5.57 -4 0 -22 31.82 6.09 -4 0 -22 19.52 6.32 -6 0 -22 29.19 7.41 9 -1 -22 2.32 5.80 9 1 -22 21.34 5.63 7 -1 -22 20.98 6.24 7 1 -22 20.18 5.23 5 -1 -22 16.18 5.40 5 1 -22 21.32 4.97 3 -1 -22 10.98 5.02 3 1 -22 1.26 4.04 1 -1 -22 19.23 5.76 1 1 -22 17.52 4.89 -1 -1 -22 13.31 5.33 -1 1 -22 14.89 4.91 -1 1 -22 13.86 5.19 -3 -1 -22 15.29 5.84 -3 -1 -22 19.85 6.19 -3 1 -22 26.08 6.09 -3 1 -22 32.84 6.00 -5 -1 -22 10.99 6.40 -5 -1 -22 16.06 5.93 -5 1 -22 16.68 6.32 -7 -1 -22 25.03 7.20 -7 1 -22 20.36 7.48 10 -2 -22 -4.46 6.42 10 2 -22 -1.02 4.87 8 -2 -22 2.92 6.28 8 2 -22 5.23 4.54 6 -2 -22 14.80 6.17 6 2 -22 11.18 4.36 4 -2 -22 6.21 5.31 4 2 -22 -1.48 4.01 2 -2 -22 18.22 5.47 2 2 -22 15.44 4.29 2 2 -22 11.50 4.25 0 -2 -22 1.41 5.21 0 2 -22 -1.75 4.27 0 2 -22 -2.26 4.07 -4 -2 -22 7.59 5.91 -4 2 -22 2.46 5.21 -4 2 -22 4.73 6.03 -6 -2 -22 20.09 6.70 -6 -2 -22 6.81 6.52 -6 2 -22 0.03 6.85 9 -3 -22 -3.66 7.02 9 3 -22 -0.69 3.74 7 -3 -22 13.04 6.88 7 3 -22 -0.28 3.42 5 -3 -22 4.26 5.76 5 3 -22 -3.35 3.42 3 -3 -22 0.84 5.37 3 3 -22 0.23 3.36 3 3 -22 5.51 3.55 1 3 -22 -2.44 3.66 1 3 -22 0.08 3.79 -1 -3 -22 4.61 5.76 -1 3 -22 4.04 4.17 -1 3 -22 -2.67 4.31 -3 -3 -22 4.23 5.47 -5 -3 -22 8.87 6.58 -5 3 -22 10.87 6.39 8 -4 -22 -0.23 7.26 6 -4 -22 -5.32 6.12 6 4 -22 2.90 2.05 6 4 -22 3.48 1.81 4 -4 -22 0.01 5.64 4 4 -22 -1.90 2.51 4 4 -22 2.61 2.75 2 -4 -22 7.04 5.74 2 4 -22 5.95 3.30 2 4 -22 0.16 3.44 0 -4 -22 3.66 5.80 0 4 -22 2.41 3.83 0 4 -22 3.05 4.19 -2 -4 -22 -3.95 5.97 -2 4 -22 6.08 4.50 -2 4 -22 -1.46 4.90 -4 -4 -22 5.62 6.14 -6 -4 -22 6.20 6.72 7 -5 -22 11.46 7.46 5 -5 -22 15.71 6.82 3 -5 -22 19.67 6.48 1 -5 -22 4.33 6.22 1 5 -22 10.02 3.29 1 5 -22 8.34 2.80 -1 -5 -22 17.50 6.50 -1 5 -22 8.07 4.36 -1 5 -22 12.01 3.91 -3 -5 -22 -3.58 6.20 -3 5 -22 7.03 5.29 -3 5 -22 6.93 4.62 6 -6 -22 9.12 7.84 4 -6 -22 8.03 6.42 2 -6 -22 38.96 8.28 0 -6 -22 3.87 7.02 0 6 -22 7.23 2.49 0 6 -22 11.70 2.97 -2 -6 -22 21.24 7.66 -2 6 -22 26.77 4.95 -2 6 -22 26.57 4.38 8 0 -23 -15.27 5.49 4 0 -23 7.41 5.45 2 0 -23 -3.68 4.95 0 0 -23 -3.52 5.29 -2 0 -23 4.98 5.74 -2 0 -23 -4.05 5.61 -4 0 -23 -4.76 6.45 7 -1 -23 6.68 6.60 7 1 -23 0.30 5.14 5 -1 -23 -4.80 5.45 5 1 -23 2.05 4.83 3 -1 -23 4.15 5.40 3 1 -23 8.49 4.83 1 -1 -23 1.63 5.85 -1 -1 -23 7.33 5.64 -1 1 -23 -0.40 4.89 -1 1 -23 3.56 5.37 -3 -1 -23 4.09 6.15 -3 -1 -23 -2.90 6.16 -3 1 -23 -2.56 5.66 -3 1 -23 1.62 6.09 -5 -1 -23 -7.58 6.87 -5 -1 -23 20.16 6.73 -5 1 -23 2.53 7.22 8 -2 -23 2.35 6.75 8 2 -23 -1.26 4.71 6 -2 -23 15.32 6.58 6 2 -23 3.39 4.57 4 -2 -23 6.48 6.26 4 2 -23 9.20 4.77 2 -2 -23 18.24 6.16 2 2 -23 18.28 4.72 2 2 -23 15.25 4.73 0 2 -23 13.64 5.11 0 2 -23 5.69 5.04 -2 -2 -23 19.35 6.46 -2 2 -23 22.67 5.85 -2 2 -23 17.44 5.89 -4 -2 -23 14.58 6.89 -4 -2 -23 6.48 6.91 -4 2 -23 9.11 6.01 -4 2 -23 10.32 6.66 7 -3 -23 9.97 7.37 7 3 -23 13.75 4.06 5 3 -23 4.74 3.85 5 3 -23 17.36 3.79 3 -3 -23 10.11 6.67 3 3 -23 23.25 4.56 3 3 -23 26.84 4.40 1 -3 -23 18.87 6.96 1 3 -23 10.45 4.76 1 3 -23 11.66 4.56 -1 -3 -23 17.79 6.57 -1 3 -23 11.70 4.81 -1 3 -23 7.05 5.34 -3 -3 -23 20.83 7.22 -3 3 -23 18.33 5.79 -3 3 -23 19.21 6.47 6 -4 -23 15.75 8.01 4 -4 -23 24.88 6.91 4 4 -23 14.07 3.08 4 4 -23 22.56 3.41 2 -4 -23 12.23 6.83 2 4 -23 17.19 4.29 2 4 -23 15.78 3.85 0 -4 -23 16.84 7.03 0 4 -23 18.79 4.62 0 4 -23 21.07 5.03 -2 -4 -23 6.83 6.61 -2 4 -23 9.00 5.15 -2 4 -23 3.83 5.67 3 -5 -23 -6.92 6.84 1 -5 -23 7.78 7.05 1 5 -23 13.06 3.58 -1 -5 -23 7.12 7.17 -1 5 -23 3.74 4.64 -1 5 -23 -4.77 4.07 6 0 -24 14.98 6.47 4 0 -24 37.18 6.71 2 0 -24 10.79 5.93 0 0 -24 19.09 6.75 -2 0 -24 8.85 6.44 -2 0 -24 15.24 6.49 5 -1 -24 14.86 6.90 5 1 -24 16.34 5.95 3 -1 -24 4.18 6.02 1 -1 -24 20.89 6.98 1 1 -24 12.20 5.76 1 1 -24 14.69 5.93 -1 1 -24 7.89 5.91 -1 1 -24 -4.17 5.98 4 2 -24 -1.11 4.76 2 2 -24 6.32 4.89 2 2 -24 5.37 4.94 0 -2 -24 -7.00 6.83 -2 -2 -24 8.46 6.83 -2 2 -24 6.88 5.89 3 -3 -24 -6.20 6.87 3 3 -24 -1.24 4.29 3 3 -24 7.43 4.60 1 -3 -24 -4.64 7.07 1 3 -24 -1.70 4.86 1 3 -24 -2.51 4.55 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 2046 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' 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 0.84659(4) 0.57786(4) 0.97202(4) 0.02910(14) Uani 1 1 d . . . . . Fe1 Fe 1.09947(11) 0.82068(15) 0.96584(10) 0.0314(4) Uani 1 1 d . . . . . O5 O 0.7752(5) 0.6743(7) 0.8962(5) 0.043(2) Uani 1 1 d . . . . . N1 N 0.9579(6) 0.6791(8) 0.9648(6) 0.042(3) Uani 1 1 d . . . . . C6 C 1.0435(8) 0.9181(13) 0.9078(8) 0.057(4) Uani 1 1 d . . . . . N9 N 0.9696(6) 0.4179(9) 1.0540(6) 0.043(3) Uani 1 1 d . . . . . O1 O 0.8037(5) 0.7228(6) 1.0226(4) 0.043(2) Uani 1 1 d . . . . . O3 O 0.9322(6) 0.4428(8) 0.9955(6) 0.046(3) Uani 1 1 d . . . . . C2 C 1.1882(6) 0.9111(10) 0.9677(6) 0.033(3) Uani 1 1 d . . . . . C1 C 1.0121(7) 0.7314(11) 0.9640(6) 0.030(3) Uani 1 1 d . . . . . N3 N 1.0407(8) 0.9454(11) 1.0815(8) 0.076(5) Uani 1 1 d . . . . . O2 O 0.8536(6) 0.5455(8) 1.0821(5) 0.045(3) Uani 1 1 d . . . . . C5 C 1.1344(7) 0.7420(10) 0.8914(7) 0.035(3) Uani 1 1 d . . . . . N4 N 1.1836(7) 0.6707(10) 1.0672(7) 0.058(4) Uani 1 1 d . . . . . N7 N 0.7892(7) 0.8210(10) 0.9995(5) 0.049(3) Uani 1 1 d . . . . . N5 N 1.1521(7) 0.6922(9) 0.8484(7) 0.056(4) Uani 1 1 d . . . . . N10 N 0.9296(7) 0.4526(9) 0.8571(6) 0.054(3) Uani 1 1 d . . . . . N6 N 1.0116(8) 0.9762(12) 0.8735(9) 0.089(5) Uani 1 1 d . . . . . C25 C 0.9217(10) 0.3492(14) 0.8534(8) 0.067(5) Uani 1 1 d . . . . . C7 C 0.7185(10) 0.8526(15) 0.9870(8) 0.067(5) Uani 1 1 d . . . . . N2 N 1.2399(7) 0.9662(11) 0.9688(8) 0.048(4) Uani 1 1 d . . . . . C10 C 0.8359(18) 0.9865(11) 0.9686(15) 0.083(6) Uani 1 1 d . . . . . H10 H 0.8770 1.0311 0.9628 0.100 Uiso 1 1 calc R . . . . O4 O 0.8699(5) 0.5100(8) 0.8719(5) 0.046(3) Uani 1 1 d . . . . . C3 C 1.0641(7) 0.8985(11) 1.0389(8) 0.049(4) Uani 1 1 d . . . . . C11 C 0.8485(14) 0.8868(10) 0.9920(9) 0.067(7) Uani 1 1 d . . . . . H11 H 0.8985 0.8640 1.0030 0.081 Uiso 1 1 calc R . . . . C4 C 1.1539(7) 0.7257(12) 1.0305(7) 0.041(3) Uani 1 1 d . . . . . C29 C 0.9962(9) 0.5035(14) 0.8423(8) 0.066(5) Uani 1 1 d . . . . . H29 H 0.9991 0.5766 0.8439 0.079 Uiso 1 1 calc R . . . . C8 C 0.7031(12) 0.9547(15) 0.9622(10) 0.078(6) Uani 1 1 d . . . . . H8 H 0.6527 0.9765 0.9518 0.093 Uiso 1 1 calc R . . . . C9 C 0.7616(13) 1.0201(16) 0.9536(11) 0.092(7) Uani 1 1 d . . . . . H9 H 0.7521 1.0879 0.9376 0.111 Uiso 1 1 calc R . . . . N11 N 0.7443(7) 0.6644(9) 0.8342(7) 0.051(3) Uani 1 1 d . . . . . N8 N 0.8106(7) 0.5959(8) 1.1246(5) 0.046(3) Uani 1 1 d . . . . . C18 C 0.9240(12) 0.7025(19) 1.1545(12) 0.083(8) Uani 1 1 d . . . . . H18A H 0.9388 0.7603 1.1832 0.125 Uiso 1 1 calc R . . . . H18B H 0.9559 0.6427 1.1662 0.125 Uiso 1 1 calc R . . . . H18C H 0.9302 0.7223 1.1098 0.125 Uiso 1 1 calc R . . . . C17 C 0.7368(9) 0.5675(13) 1.1266(8) 0.057(4) Uani 1 1 d . . . . . H17 H 0.7162 0.5143 1.0992 0.069 Uiso 1 1 calc R . . . . C23 C 1.0275(8) 0.4804(13) 1.0759(9) 0.059(4) Uani 1 1 d . . . . . H23 H 1.0413 0.5372 1.0507 0.071 Uiso 1 1 calc R . . . . C19 C 0.9491(9) 0.3315(12) 1.0868(9) 0.058(4) Uani 1 1 d . . . . . C26 C 0.9858(10) 0.2903(15) 0.8360(9) 0.077(6) Uani 1 1 d . . . . . H26 H 0.9822 0.2173 0.8341 0.092 Uiso 1 1 calc R . . . . C31 C 0.7741(12) 0.7208(16) 0.7877(11) 0.059(6) Uani 1 1 d . . . . . C28 C 1.0566(10) 0.4467(16) 0.8255(9) 0.083(6) Uani 1 1 d . . . . . H28 H 1.1018 0.4800 0.8162 0.100 Uiso 1 1 calc R . . . . C13 C 0.8432(10) 0.6756(12) 1.1610(7) 0.058(4) Uani 1 1 d . . . . . C35 C 0.6814(9) 0.6013(11) 0.8231(8) 0.056(4) Uani 1 1 d . . . . . H35 H 0.6642 0.5600 0.8565 0.067 Uiso 1 1 calc R . . . . C14 C 0.7968(12) 0.7262(15) 1.2022(9) 0.084(6) Uani 1 1 d . . . . . H14 H 0.8166 0.7822 1.2277 0.101 Uiso 1 1 calc R . . . . C30 C 0.8506(10) 0.3010(14) 0.8696(9) 0.075(6) Uani 1 1 d . . . . . H30A H 0.8539 0.2261 0.8644 0.112 Uiso 1 1 calc R . . . . H30B H 0.8420 0.3173 0.9143 0.112 Uiso 1 1 calc R . . . . H30C H 0.8088 0.3277 0.8407 0.112 Uiso 1 1 calc R . . . . C16 C 0.6922(11) 0.6167(14) 1.1688(9) 0.075(6) Uani 1 1 d . . . . . H16 H 0.6416 0.5955 1.1712 0.090 Uiso 1 1 calc R . . . . C32 C 0.7374(14) 0.7178(17) 0.7244(10) 0.091(7) Uani 1 1 d . . . . . H32 H 0.7573 0.7566 0.6911 0.110 Uiso 1 1 calc R . . . . C12 C 0.6561(10) 0.7764(16) 0.9992(10) 0.092(7) Uani 1 1 d . . . . . H12A H 0.6070 0.8087 0.9882 0.139 Uiso 1 1 calc R . . . . H12B H 0.6608 0.7149 0.9725 0.139 Uiso 1 1 calc R . . . . H12C H 0.6605 0.7565 1.0448 0.139 Uiso 1 1 calc R . . . . C21 C 1.0475(11) 0.3731(17) 1.1707(10) 0.085(6) Uani 1 1 d . . . . . H21 H 1.0742 0.3571 1.2110 0.102 Uiso 1 1 calc R . . . . C34 C 0.6449(11) 0.6005(14) 0.7622(10) 0.079(5) Uani 1 1 d . . . . . H34 H 0.6005 0.5607 0.7539 0.095 Uiso 1 1 calc R . . . . C15 C 0.7211(14) 0.6955(16) 1.2065(10) 0.089(7) Uani 1 1 d . . . . . H15 H 0.6909 0.7294 1.2354 0.107 Uiso 1 1 calc R . . . . C27 C 1.0505(13) 0.3359(16) 0.8224(10) 0.094(7) Uani 1 1 d . . . . . H27 H 1.0916 0.2955 0.8109 0.113 Uiso 1 1 calc R . . . . C33 C 0.6734(15) 0.6596(18) 0.7105(11) 0.102(8) Uani 1 1 d . . . . . H33 H 0.6487 0.6583 0.6683 0.122 Uiso 1 1 calc R . . . . C20 C 0.9891(10) 0.3099(14) 1.1457(10) 0.074(5) Uani 1 1 d . . . . . H20 H 0.9762 0.2507 1.1693 0.089 Uiso 1 1 calc R . . . . C24 C 0.8847(11) 0.2700(14) 1.0566(10) 0.095(7) Uani 1 1 d . . . . . H24A H 0.8754 0.2109 1.0842 0.142 Uiso 1 1 calc R . . . . H24B H 0.8396 0.3134 1.0515 0.142 Uiso 1 1 calc R . . . . H24C H 0.8968 0.2453 1.0142 0.142 Uiso 1 1 calc R . . . . C22 C 1.0668(10) 0.4603(16) 1.1363(10) 0.085(6) Uani 1 1 d . . . . . H22 H 1.1056 0.5053 1.1533 0.102 Uiso 1 1 calc R . . . . C36 C 0.8425(10) 0.7832(14) 0.8057(9) 0.088(6) Uani 1 1 d . . . . . H36A H 0.8575 0.8195 0.7675 0.132 Uiso 1 1 calc R . . . . H36B H 0.8318 0.8336 0.8387 0.132 Uiso 1 1 calc R . . . . H36C H 0.8835 0.7377 0.8226 0.132 Uiso 1 1 calc R . . . . O6 O 0.9279(9) 1.0320(17) 1.1618(9) 0.101(6) Uani 1 1 d D . . . . O9 O 1.2357(10) 0.5335(13) 0.7725(8) 0.088(5) Uani 1 1 d D . . . . O8 O 0.8961(8) 1.0588(10) 0.7818(7) 0.076(4) Uani 1 1 d D . . . . O7 O 1.2683(9) 0.5047(14) 1.1386(9) 0.114(6) Uani 1 1 d D . . . . H9A H 1.265(11) 0.471(10) 0.784(8) 0.137 Uiso 1 1 d DR . . . . H9B H 1.213(10) 0.554(13) 0.811(5) 0.137 Uiso 1 1 d DR . . . . H8A H 0.914(11) 1.044(14) 0.739(4) 0.137 Uiso 1 1 d DR . . . . H8B H 0.917(12) 1.002(12) 0.809(7) 0.137 Uiso 1 1 d DR . . . . H7A H 1.255(9) 0.577(5) 1.132(11) 0.137 Uiso 1 1 d DR . . . . H7B H 1.321(4) 0.503(13) 1.154(11) 0.137 Uiso 1 1 d DR . . . . H6A H 0.960(8) 0.982(12) 1.141(10) 0.137 Uiso 1 1 d DR . . . . H6B H 0.965(8) 1.073(14) 1.189(10) 0.137 Uiso 1 1 d DR . . . . 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 0.0238(2) 0.0285(2) 0.0351(3) -0.0023(4) 0.00322(18) -0.0101(4) Fe1 0.0220(8) 0.0312(9) 0.0408(12) 0.0024(8) 0.0017(8) -0.0111(7) O5 0.060(6) 0.042(5) 0.026(6) -0.002(5) -0.004(5) 0.004(5) N1 0.027(7) 0.040(7) 0.060(9) -0.002(6) 0.007(6) -0.018(6) C6 0.041(8) 0.050(9) 0.082(13) 0.023(11) 0.006(8) -0.004(9) N9 0.038(6) 0.044(7) 0.048(8) -0.005(7) 0.003(6) 0.003(6) O1 0.053(6) 0.033(5) 0.043(6) 0.004(4) 0.004(5) 0.010(4) O3 0.051(7) 0.043(7) 0.043(8) 0.001(5) 0.000(5) -0.006(5) C2 0.028(7) 0.032(7) 0.040(8) 0.006(7) 0.011(6) -0.003(7) C1 0.031(8) 0.036(8) 0.025(8) 0.004(6) 0.004(6) 0.006(7) N3 0.061(9) 0.085(12) 0.084(12) -0.037(9) 0.018(8) -0.006(8) O2 0.052(7) 0.041(6) 0.042(7) -0.004(5) 0.007(5) 0.000(5) C5 0.032(7) 0.035(8) 0.036(9) 0.007(7) -0.002(6) -0.009(6) N4 0.064(9) 0.054(8) 0.054(10) 0.010(7) -0.009(7) 0.009(7) N7 0.043(7) 0.065(8) 0.037(7) -0.015(6) -0.002(6) 0.018(7) N5 0.060(8) 0.054(8) 0.053(9) -0.010(7) 0.006(7) 0.002(7) N10 0.059(8) 0.058(9) 0.044(8) -0.016(6) -0.001(6) -0.002(7) N6 0.076(11) 0.090(12) 0.096(14) 0.051(10) -0.023(10) -0.003(9) C25 0.079(12) 0.068(12) 0.054(11) -0.017(9) 0.007(9) -0.021(10) C7 0.062(12) 0.095(14) 0.044(11) -0.012(10) 0.008(9) 0.006(11) N2 0.024(7) 0.049(8) 0.071(12) 0.006(8) 0.012(7) -0.024(7) C10 0.114(17) 0.038(8) 0.098(14) 0.006(15) 0.021(12) -0.008(15) O4 0.032(6) 0.062(8) 0.044(7) -0.008(6) 0.008(5) 0.004(5) C3 0.028(7) 0.044(10) 0.074(12) -0.008(8) 0.005(8) -0.012(6) C11 0.059(9) 0.039(8) 0.11(2) -0.005(9) 0.016(13) 0.001(9) C4 0.030(7) 0.051(9) 0.041(9) 0.002(8) 0.000(7) -0.016(7) C29 0.045(10) 0.077(12) 0.077(14) -0.010(10) 0.021(9) -0.005(9) C8 0.083(15) 0.078(13) 0.072(14) -0.005(11) -0.002(12) 0.031(11) C9 0.103(17) 0.074(14) 0.099(18) 0.006(12) -0.002(14) 0.042(13) N11 0.061(8) 0.035(7) 0.057(10) 0.002(7) 0.014(7) 0.011(6) N8 0.075(9) 0.034(7) 0.029(7) -0.003(5) 0.010(6) 0.006(6) C18 0.072(16) 0.089(18) 0.08(2) -0.023(13) -0.020(14) 0.000(13) C17 0.059(10) 0.059(10) 0.059(11) 0.005(9) 0.032(9) -0.007(9) C23 0.038(9) 0.066(11) 0.071(13) 0.008(9) -0.007(8) -0.006(8) C19 0.065(11) 0.042(9) 0.065(12) 0.011(8) 0.002(9) -0.005(8) C26 0.062(12) 0.080(13) 0.089(16) -0.032(11) 0.017(11) 0.006(11) C31 0.067(14) 0.055(12) 0.056(15) -0.007(10) 0.007(11) 0.004(10) C28 0.049(10) 0.110(17) 0.093(16) -0.022(12) 0.015(10) -0.021(10) C13 0.088(13) 0.059(10) 0.026(9) -0.004(8) 0.000(8) 0.011(10) C35 0.070(11) 0.040(9) 0.054(11) 0.000(7) -0.013(9) -0.001(8) C14 0.111(16) 0.087(14) 0.054(13) -0.019(10) -0.002(12) 0.025(13) C30 0.076(13) 0.074(13) 0.077(15) -0.019(10) 0.021(11) -0.024(11) C16 0.087(13) 0.088(14) 0.055(13) 0.006(10) 0.035(11) 0.009(11) C32 0.13(2) 0.095(15) 0.040(12) -0.006(11) -0.021(13) 0.019(14) C12 0.059(12) 0.127(19) 0.090(18) -0.026(14) -0.003(11) 0.035(13) C21 0.075(14) 0.100(16) 0.076(15) 0.014(13) -0.019(12) 0.032(12) C34 0.094(14) 0.079(14) 0.061(13) -0.024(11) -0.014(11) 0.003(11) C15 0.126(18) 0.091(15) 0.057(14) -0.002(11) 0.044(13) 0.041(14) C27 0.096(16) 0.089(15) 0.100(18) -0.035(13) 0.016(13) 0.013(13) C33 0.14(2) 0.105(18) 0.052(14) -0.025(13) -0.017(14) 0.028(16) C20 0.082(13) 0.071(12) 0.068(14) 0.018(10) -0.006(11) 0.014(11) C24 0.111(17) 0.069(13) 0.099(18) 0.025(12) -0.030(13) -0.039(12) C22 0.055(11) 0.099(15) 0.096(18) 0.003(13) -0.020(11) 0.010(10) C36 0.090(14) 0.079(13) 0.096(17) 0.009(11) 0.009(12) -0.018(12) O6 0.108(13) 0.106(13) 0.093(14) -0.007(10) 0.038(10) 0.015(10) O9 0.099(12) 0.082(11) 0.087(13) -0.009(9) 0.024(10) 0.010(9) O8 0.083(9) 0.066(8) 0.077(10) 0.001(7) -0.015(8) 0.011(7) O7 0.089(11) 0.146(15) 0.106(14) 0.045(12) 0.000(10) 0.031(10) 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' Fe Fe 0.3463 0.8444 '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' 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 O5 Er1 N1 94.1(4) . . ? O5 Er1 O1 71.8(3) . . ? O5 Er1 O3 149.0(3) . . ? O5 Er1 O2 138.8(3) . . ? O5 Er1 N2 85.3(4) . 3_445 ? O5 Er1 O4 73.9(3) . . ? O1 Er1 N1 83.8(3) . . ? O1 Er1 O3 138.2(4) . . ? O1 Er1 O2 71.9(3) . . ? O1 Er1 N2 102.2(4) . 3_445 ? O1 Er1 O4 143.5(3) . . ? O3 Er1 N1 83.9(4) . . ? O3 Er1 N2 93.2(4) . 3_445 ? O2 Er1 N1 100.7(4) . . ? O2 Er1 O3 71.4(4) . . ? O2 Er1 N2 83.9(4) . 3_445 ? O2 Er1 O4 144.6(3) . . ? N2 Er1 N1 173.4(5) 3_445 . ? O4 Er1 N1 86.4(4) . . ? O4 Er1 O3 75.1(4) . . ? O4 Er1 N2 87.1(4) . 3_445 ? C6 Fe1 C2 89.7(6) . . ? C6 Fe1 C5 91.5(6) . . ? C6 Fe1 C3 88.1(7) . . ? C6 Fe1 C4 176.0(7) . . ? C2 Fe1 C5 90.9(5) . . ? C2 Fe1 C3 89.4(5) . . ? C2 Fe1 C4 90.6(5) . . ? C1 Fe1 C6 90.4(6) . . ? C1 Fe1 C2 180.0(8) . . ? C1 Fe1 C5 89.1(5) . . ? C1 Fe1 C3 90.6(5) . . ? C1 Fe1 C4 89.3(5) . . ? C5 Fe1 C4 92.4(6) . . ? C3 Fe1 C5 179.5(6) . . ? C3 Fe1 C4 88.0(6) . . ? N11 O5 Er1 138.5(7) . . ? C1 N1 Er1 176.6(10) . . ? N6 C6 Fe1 178.9(14) . . ? O3 N9 C19 120.1(12) . . ? C23 N9 O3 117.0(13) . . ? C23 N9 C19 122.9(14) . . ? N7 O1 Er1 130.5(7) . . ? N9 O3 Er1 128.1(8) . . ? N2 C2 Fe1 178.8(12) . . ? N1 C1 Fe1 177.6(12) . . ? N8 O2 Er1 124.1(8) . . ? N5 C5 Fe1 176.6(12) . . ? C7 N7 O1 119.9(14) . . ? C7 N7 C11 120.7(15) . . ? C11 N7 O1 119.4(12) . . ? C25 N10 O4 118.6(14) . . ? C25 N10 C29 122.4(14) . . ? O4 N10 C29 118.9(12) . . ? N10 C25 C26 117.3(16) . . ? N10 C25 C30 119.6(16) . . ? C26 C25 C30 123.1(16) . . ? N7 C7 C8 120.1(18) . . ? N7 C7 C12 117.4(17) . . ? C8 C7 C12 122.5(18) . . ? C2 N2 Er1 179.4(14) . 3 ? C11 C10 H10 120.4 . . ? C11 C10 C9 119(2) . . ? C9 C10 H10 120.4 . . ? N10 O4 Er1 127.9(8) . . ? N3 C3 Fe1 177.9(15) . . ? N7 C11 C10 121(2) . . ? N7 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? N4 C4 Fe1 178.7(13) . . ? N10 C29 H29 120.2 . . ? C28 C29 N10 119.7(16) . . ? C28 C29 H29 120.2 . . ? C7 C8 H8 120.2 . . ? C9 C8 C7 119.6(18) . . ? C9 C8 H8 120.2 . . ? C10 C9 H9 120.2 . . ? C8 C9 C10 119.6(19) . . ? C8 C9 H9 120.2 . . ? O5 N11 C35 117.8(12) . . ? C31 N11 O5 118.2(15) . . ? C31 N11 C35 123.9(17) . . ? C17 N8 O2 118.7(11) . . ? C17 N8 C13 123.0(13) . . ? C13 N8 O2 118.3(12) . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? N8 C17 H17 120.0 . . ? N8 C17 C16 120.0(16) . . ? C16 C17 H17 120.0 . . ? N9 C23 H23 120.2 . . ? N9 C23 C22 119.7(16) . . ? C22 C23 H23 120.2 . . ? N9 C19 C20 117.6(15) . . ? N9 C19 C24 116.9(16) . . ? C20 C19 C24 125.5(16) . . ? C25 C26 H26 119.0 . . ? C27 C26 C25 122.0(18) . . ? C27 C26 H26 119.0 . . ? N11 C31 C32 118(2) . . ? N11 C31 C36 118.6(19) . . ? C32 C31 C36 123(2) . . ? C29 C28 H28 120.4 . . ? C29 C28 C27 119.2(17) . . ? C27 C28 H28 120.4 . . ? N8 C13 C18 119.2(15) . . ? N8 C13 C14 116.3(17) . . ? C14 C13 C18 124.6(18) . . ? N11 C35 H35 121.0 . . ? C34 C35 N11 117.9(16) . . ? C34 C35 H35 121.0 . . ? C13 C14 H14 119.3 . . ? C13 C14 C15 121.4(18) . . ? C15 C14 H14 119.3 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C17 C16 H16 120.0 . . ? C15 C16 C17 119.9(18) . . ? C15 C16 H16 120.0 . . ? C31 C32 H32 119.4 . . ? C33 C32 C31 121(2) . . ? C33 C32 H32 119.4 . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C20 C21 H21 120.2 . . ? C20 C21 C22 119.6(19) . . ? C22 C21 H21 120.2 . . ? C35 C34 H34 119.5 . . ? C35 C34 C33 120.9(19) . . ? C33 C34 H34 119.5 . . ? C14 C15 H15 120.3 . . ? C16 C15 C14 119.3(17) . . ? C16 C15 H15 120.3 . . ? C26 C27 C28 119.4(18) . . ? C26 C27 H27 120.3 . . ? C28 C27 H27 120.3 . . ? C32 C33 C34 118(2) . . ? C32 C33 H33 121.0 . . ? C34 C33 H33 121.0 . . ? C19 C20 H20 119.3 . . ? C21 C20 C19 121.4(18) . . ? C21 C20 H20 119.3 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C22 H22 120.6 . . ? C21 C22 C23 118.8(19) . . ? C21 C22 H22 120.6 . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? H6A O6 H6B 103(4) . . ? H9A O9 H9B 105(4) . . ? H8A O8 H8B 104(4) . . ? H7A O7 H7B 106(4) . . ? 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 O5 2.263(9) . ? Er1 N1 2.347(11) . ? Er1 O1 2.269(8) . ? Er1 O3 2.298(11) . ? Er1 O2 2.276(11) . ? Er1 N2 2.339(12) 3_445 ? Er1 O4 2.284(10) . ? Fe1 C6 1.921(16) . ? Fe1 C2 1.926(12) . ? Fe1 C1 1.899(14) . ? Fe1 C5 1.958(14) . ? Fe1 C3 1.933(16) . ? Fe1 C4 1.970(16) . ? O5 N11 1.337(14) . ? N1 C1 1.158(15) . ? C6 N6 1.130(17) . ? N9 O3 1.347(15) . ? N9 C23 1.332(17) . ? N9 C19 1.350(17) . ? O1 N7 1.350(13) . ? C2 N2 1.141(16) . ? N3 C3 1.158(17) . ? O2 N8 1.355(13) . ? C5 N5 1.146(15) . ? N4 C4 1.119(16) . ? N7 C7 1.304(18) . ? N7 C11 1.35(2) . ? N10 C25 1.321(18) . ? N10 O4 1.329(13) . ? N10 C29 1.387(17) . ? C25 C26 1.42(2) . ? C25 C30 1.45(2) . ? C7 C8 1.41(2) . ? C7 C12 1.49(2) . ? N2 Er1 2.339(12) 3 ? C10 H10 0.9300 . ? C10 C11 1.36(2) . ? C10 C9 1.37(3) . ? C11 H11 0.9300 . ? C29 H29 0.9300 . ? C29 C28 1.35(2) . ? C8 H8 0.9300 . ? C8 C9 1.34(2) . ? C9 H9 0.9300 . ? N11 C31 1.33(2) . ? N11 C35 1.364(17) . ? N8 C17 1.342(17) . ? N8 C13 1.352(18) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18 C13 1.47(2) . ? C17 H17 0.9300 . ? C17 C16 1.36(2) . ? C23 H23 0.9300 . ? C23 C22 1.38(2) . ? C19 C20 1.36(2) . ? C19 C24 1.46(2) . ? C26 H26 0.9300 . ? C26 C27 1.32(2) . ? C31 C32 1.39(3) . ? C31 C36 1.46(2) . ? C28 H28 0.9300 . ? C28 C27 1.41(2) . ? C13 C14 1.38(2) . ? C35 H35 0.9300 . ? C35 C34 1.35(2) . ? C14 H14 0.9300 . ? C14 C15 1.39(3) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C16 H16 0.9300 . ? C16 C15 1.34(2) . ? C32 H32 0.9300 . ? C32 C33 1.35(3) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C21 H21 0.9300 . ? C21 C20 1.36(2) . ? C21 C22 1.37(2) . ? C34 H34 0.9300 . ? C34 C33 1.42(3) . ? C15 H15 0.9300 . ? C27 H27 0.9300 . ? C33 H33 0.9300 . ? C20 H20 0.9300 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C22 H22 0.9300 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? O6 H6A 0.96(3) . ? O6 H6B 0.97(3) . ? O9 H9A 0.96(3) . ? O9 H9B 0.96(3) . ? O8 H8A 0.97(3) . ? O8 H8B 0.96(3) . ? O7 H7A 0.96(3) . ? O7 H7B 0.95(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9B N5 0.96(3) 2.21(10) 3.00(2) 139(13) . O8 H8B N6 0.96(3) 2.04(17) 2.83(2) 138(20) . O7 H7A N4 0.96(3) 2.10(13) 2.90(2) 139(16) . O6 H6A N3 0.96(3) 2.00(10) 2.886(19) 152(18) . 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 O5 N11 C31 -109.8(15) . . . . ? Er1 O5 N11 C35 73.7(15) . . . . ? Er1 O1 N7 C7 106.1(13) . . . . ? Er1 O1 N7 C11 -76.6(15) . . . . ? Er1 O2 N8 C17 77.2(13) . . . . ? Er1 O2 N8 C13 -99.9(13) . . . . ? O5 N11 C31 C32 -174.1(14) . . . . ? O5 N11 C31 C36 5(2) . . . . ? O5 N11 C35 C34 172.5(13) . . . . ? N9 C23 C22 C21 3(3) . . . . ? N9 C19 C20 C21 0(3) . . . . ? O1 N7 C7 C8 -179.4(14) . . . . ? O1 N7 C7 C12 0(2) . . . . ? O1 N7 C11 C10 179.8(18) . . . . ? O3 N9 C23 C22 178.4(14) . . . . ? O3 N9 C19 C20 179.8(14) . . . . ? O3 N9 C19 C24 -1(2) . . . . ? O2 N8 C17 C16 -179.9(14) . . . . ? O2 N8 C13 C18 -2(2) . . . . ? O2 N8 C13 C14 178.4(14) . . . . ? N7 C7 C8 C9 -2(3) . . . . ? N10 C25 C26 C27 -2(3) . . . . ? N10 C29 C28 C27 1(3) . . . . ? C25 N10 O4 Er1 98.9(15) . . . . ? C25 N10 C29 C28 -2(2) . . . . ? C25 C26 C27 C28 0(3) . . . . ? C7 N7 C11 C10 -3(3) . . . . ? C7 C8 C9 C10 1(3) . . . . ? O4 N10 C25 C26 178.6(13) . . . . ? O4 N10 C25 C30 -4(2) . . . . ? O4 N10 C29 C28 -178.3(15) . . . . ? C11 N7 C7 C8 3(2) . . . . ? C11 N7 C7 C12 -177.4(14) . . . . ? C11 C10 C9 C8 0(4) . . . . ? C29 N10 C25 C26 3(2) . . . . ? C29 N10 C25 C30 -180.0(15) . . . . ? C29 N10 O4 Er1 -85.0(15) . . . . ? C29 C28 C27 C26 0(3) . . . . ? C9 C10 C11 N7 1(3) . . . . ? N11 C31 C32 C33 0(3) . . . . ? N11 C35 C34 C33 3(2) . . . . ? N8 C17 C16 C15 2(3) . . . . ? N8 C13 C14 C15 1(3) . . . . ? C18 C13 C14 C15 -179.1(19) . . . . ? C17 N8 C13 C18 -178.7(16) . . . . ? C17 N8 C13 C14 1(2) . . . . ? C17 C16 C15 C14 0(3) . . . . ? C23 N9 O3 Er1 -74.0(13) . . . . ? C23 N9 C19 C20 1(2) . . . . ? C23 N9 C19 C24 -179.6(15) . . . . ? C19 N9 O3 Er1 107.5(12) . . . . ? C19 N9 C23 C22 -3(2) . . . . ? C31 N11 C35 C34 -4(2) . . . . ? C31 C32 C33 C34 -1(3) . . . . ? C13 N8 C17 C16 -3(2) . . . . ? C13 C14 C15 C16 -2(3) . . . . ? C35 N11 C31 C32 2(3) . . . . ? C35 N11 C31 C36 -178.6(14) . . . . ? C35 C34 C33 C32 -1(3) . . . . ? C30 C25 C26 C27 -178.9(19) . . . . ? C12 C7 C8 C9 178.6(18) . . . . ? C20 C21 C22 C23 -2(3) . . . . ? C24 C19 C20 C21 -178.6(18) . . . . ? C22 C21 C20 C19 0(3) . . . . ? C36 C31 C32 C33 -179.1(19) . . . . ?