#------------------------------------------------------------------------------ #$Date: 2026-06-24 00:18:31 +0100 (Wed, 24 Jun 2026) $ #$Revision: 306627 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721152.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_7721152 loop_ _publ_author_name 'Vipanchi, Vipanchi' 'Jana, Bapan' 'Balan, Ganeshmoorthi' 'Roy Choudhury, Angshuman' 'Shanmugam, Maheswaran' 'Vignesh, Kuduva R.' _publ_section_title ; Exploration of Role of Carboxylate-Bridges on the Magnetisation Dynamics of {LnIII2} (Ln = Tb, Dy, Ho, and Er) Paddle-Wheel Single-Molecule Magnets: Structure-Property Correlations ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT01456A _journal_year 2026 _chemical_formula_moiety 'C64 H24 Er2 F30 N4 O14' _chemical_formula_sum 'C64 H24 Er2 F30 N4 O14' _chemical_formula_weight 1977.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2026-04-21 _audit_creation_method ; Olex2 1.5 (compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7530) ; _audit_update_record ; 2026-04-25 deposited with the CCDC. 2026-06-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.004(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.8026(5) _cell_length_b 16.9663(4) _cell_length_c 15.9752(6) _cell_measurement_reflns_used 10739 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 29.9460 _cell_measurement_theta_min 1.7880 _cell_volume 3194.1(2) _computing_cell_refinement 'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)' _computing_data_collection 'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0 ' _computing_data_reduction 'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f 155.79 292.29 0.50 4.00 16.12 -12.98 -59.25 -- 273 2 \w -108.63 15.87 0.50 4.00 -- -12.98 -59.25 173.08 249 3 \w -108.63 15.87 0.50 4.00 -- -12.98 -59.25 20.08 249 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'Saxi-CrysAlisPro-abstract goniometer imported SAXI images' _diffrn_measurement_method '\w and \f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0238968000 _diffrn_orient_matrix_UB_12 -0.0127700000 _diffrn_orient_matrix_UB_13 0.0309263000 _diffrn_orient_matrix_UB_21 -0.0149206000 _diffrn_orient_matrix_UB_22 -0.0364650000 _diffrn_orient_matrix_UB_23 -0.0233780000 _diffrn_orient_matrix_UB_31 0.0532067000 _diffrn_orient_matrix_UB_32 -0.0159980000 _diffrn_orient_matrix_UB_33 0.0286658000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0603 _diffrn_reflns_av_unetI/netI 0.0375 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 31366 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.742 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 2.769 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.49937 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light pink' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 2.056 _exptl_crystal_description block _exptl_crystal_F_000 1908 _exptl_crystal_size_max 0.237 _exptl_crystal_size_mid 0.194 _exptl_crystal_size_min 0.144 _refine_diff_density_max 1.706 _refine_diff_density_min -1.046 _refine_diff_density_rms 0.115 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 518 _refine_ls_number_reflns 5625 _refine_ls_number_restraints 87 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.0326 _refine_ls_R_factor_gt 0.0288 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+1.6841P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0719 _refine_ls_wR_factor_ref 0.0758 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5110 _reflns_number_total 5625 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01456a2.cif _cod_data_source_block ms_krv_vp_2_er2_autored _cod_database_code 7721152 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula 'Er C H N O' _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 0.691 _shelx_estimated_absorpt_t_min 0.560 _reflns_odcompleteness_completeness 83.94 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 33.32 _olex2_refinement_description ; 1. Restrained distances O7-H7 0.87 with sigma of 0.01 C32-H7 1.912393 with sigma of 0.02 Er1-H7 2.858393 with sigma of 0.02 2. Uiso/Uaniso restraints and constraints Uanis(F3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.01 Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.5 and sigma for terminal atoms of 0.01 3.a Aromatic/amide H refined with riding coordinates: C28(H28), C29(H29), C22(H22), C25(H25), C24(H24), C31(H31), C23(H23), C30(H30) 3.b Idealised Me refined as rotating group: C32(H32A,H32B,H32C) ; _shelx_res_file ; TITL ms_krv_vp_2_er2_autored_a.res in P2(1)/n ms_krv_vp_2_er2_autored.res created by SHELXL-2019/3 at 17:46:49 on 19-Apr-2026 REM Old TITL MS_KRV_VP_2_Er2_autored in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.070, Rweak 0.002, Alpha 0.054 REM 0.896 for 236 systematic absences, Orientation as input REM Formula found by SHELXT: C33 N3 O20 Er CELL 0.71073 12.8026 16.9663 15.9752 90 113.004 90 ZERR 2 0.0005 0.0004 0.0006 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Er F N O UNIT 128 48 4 60 8 28 ISOR 0.1 0.01 F3 ISOR 0.5 0.01 F2 F3 F4 F8 F9 F7 F10 F1 F5 F6 F14 F13 F12 F11 DFIX 0.87 0.01 O7 H7 DANG 1.912393 0.02 C32 H7 DANG 2.858393 0.02 Er1 H7 L.S. 100 PLAN 5 SIZE 0.144 0.194 0.237 TEMP -123 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -3 50 OMIT 0 5 2 OMIT -2 0 2 REM REM REM WGHT 0.039800 1.684100 FVAR 0.21903 ER1 3 0.317771 0.474306 0.444192 11.00000 0.01309 0.01432 = 0.01698 -0.00006 0.00741 0.00126 F10 4 0.598486 0.541570 0.810430 11.00000 0.03553 0.02029 = 0.03092 -0.00274 0.01616 -0.00723 F5 4 0.435000 0.769419 0.452666 11.00000 0.04123 0.03528 = 0.03601 0.00777 0.02583 0.00809 F9 4 0.595384 0.502683 0.971506 11.00000 0.04471 0.04091 = 0.02745 -0.00873 0.01833 0.00007 F1 4 0.409734 0.645337 0.707510 11.00000 0.04066 0.02862 = 0.02903 0.00947 0.01890 0.01023 F6 4 0.437970 0.293928 0.692481 11.00000 0.03806 0.02175 = 0.03231 -0.00191 0.00827 -0.00964 F2 4 0.304399 0.775214 0.737482 11.00000 0.04587 0.04135 = 0.03388 -0.00215 0.02797 0.00907 O4 6 0.609378 0.471556 0.654633 11.00000 0.01375 0.02279 = 0.02074 0.00292 0.00747 0.00005 F11 4 0.333793 0.177416 0.376883 11.00000 0.04828 0.03303 = 0.04019 -0.00550 0.02956 0.00144 F8 4 0.505189 0.361948 0.992831 11.00000 0.04301 0.04798 = 0.03116 0.01426 0.02482 0.00864 F15 4 0.167654 0.267765 0.577152 11.00000 0.04686 0.02769 = 0.03944 0.00035 0.03090 0.00634 F3 4 0.250624 0.895962 0.618677 11.00000 0.03911 0.02685 = 0.04897 -0.00428 0.02227 0.01248 F7 4 0.430853 0.257992 0.854314 11.00000 0.03899 0.02978 = 0.04714 0.01591 0.02109 -0.00617 F4 4 0.317121 0.894271 0.476419 11.00000 0.05312 0.02772 = 0.04806 0.01703 0.02780 0.01401 F12 4 0.419155 0.053868 0.485127 11.00000 0.04958 0.03415 = 0.05795 -0.00337 0.02709 0.01450 F14 4 0.249507 0.140078 0.682055 11.00000 0.07210 0.03907 = 0.03739 0.00958 0.03088 0.00740 O3 6 0.430892 0.425277 0.585462 11.00000 0.01541 0.02293 = 0.01847 0.00150 0.00687 0.00129 F13 4 0.377419 0.033752 0.638598 11.00000 0.05445 0.03022 = 0.04855 0.01106 0.01519 0.00993 O2 6 0.592507 0.635436 0.593322 11.00000 0.01886 0.02191 = 0.02741 -0.00224 0.01301 0.00169 O1 6 0.425921 0.575579 0.525493 11.00000 0.02444 0.01449 = 0.02314 -0.00290 0.00840 -0.00304 O5 6 0.220335 0.365081 0.457129 11.00000 0.02544 0.01992 = 0.02537 -0.00357 0.01575 -0.00341 O7 6 0.178001 0.442386 0.299131 11.00000 0.02670 0.02413 = 0.02167 0.00347 0.00828 -0.00051 H7 2 0.156393 0.392957 0.296033 11.00000 -1.50000 O6 6 0.155519 0.290921 0.331020 11.00000 0.03928 0.02702 = 0.02577 -0.00452 0.00651 -0.00804 N2 5 0.206540 0.511365 0.537248 11.00000 0.01745 0.02187 = 0.02288 -0.00204 0.01084 0.00073 N1 5 0.197647 0.599531 0.394187 11.00000 0.02111 0.02216 = 0.02195 0.00139 0.00724 0.00628 C14 1 0.558374 0.470102 0.818565 11.00000 0.01814 0.01562 = 0.02610 0.00124 0.00915 0.00164 C9 1 0.519169 0.418950 0.745237 11.00000 0.01296 0.01996 = 0.01950 0.00428 0.00645 0.00510 C16 1 0.247089 0.227429 0.472922 11.00000 0.01802 0.01796 = 0.02449 -0.00720 0.00720 -0.00667 C4 1 0.333631 0.771800 0.665561 11.00000 0.02409 0.03276 = 0.02127 -0.00596 0.01151 -0.00032 C7 1 0.401612 0.769349 0.522798 11.00000 0.02102 0.02452 = 0.02450 -0.00068 0.01260 -0.00010 C6 1 0.342388 0.833659 0.534118 11.00000 0.02777 0.01690 = 0.03373 0.00353 0.00923 0.00247 C5 1 0.309005 0.834554 0.606463 11.00000 0.02545 0.01954 = 0.03409 -0.00323 0.01440 0.00561 C2 1 0.425439 0.704405 0.579942 11.00000 0.01259 0.01724 = 0.02034 -0.00569 0.00645 -0.00166 C3 1 0.389829 0.707061 0.650833 11.00000 0.02089 0.01948 = 0.02442 0.00009 0.00891 0.00399 C17 1 0.310658 0.170132 0.451889 11.00000 0.02964 0.02560 = 0.03077 -0.01036 0.01819 -0.00782 C21 1 0.230333 0.215737 0.552717 11.00000 0.02515 0.01906 = 0.02734 -0.00352 0.01243 -0.00194 C15 1 0.203261 0.299954 0.413632 11.00000 0.01981 0.02243 = 0.02743 -0.00467 0.01562 -0.00533 C28 1 0.066148 0.589675 0.562762 11.00000 0.02097 0.02705 = 0.02784 -0.00889 0.01280 0.00007 AFIX 43 H28 2 0.015902 0.633443 0.545679 11.00000 -1.20000 AFIX 0 C8 1 0.519667 0.440105 0.653516 11.00000 0.02149 0.01251 = 0.02217 0.00205 0.01230 0.00486 C10 1 0.474896 0.346857 0.759141 11.00000 0.01880 0.01866 = 0.02290 0.00282 0.00515 -0.00115 C13 1 0.554201 0.451912 0.902045 11.00000 0.02471 0.02447 = 0.02384 -0.00194 0.01302 0.00445 C26 1 0.143198 0.627579 0.445397 11.00000 0.01383 0.02160 = 0.02241 -0.00725 0.00648 -0.00045 C29 1 0.068040 0.540450 0.631695 11.00000 0.02727 0.04018 = 0.03257 -0.01312 0.01887 -0.00562 AFIX 43 H29 2 0.020682 0.550504 0.663787 11.00000 -1.20000 AFIX 0 C27 1 0.137957 0.575076 0.518348 11.00000 0.01717 0.02038 = 0.01927 -0.00486 0.00219 0.00192 C1 1 0.487176 0.632692 0.565038 11.00000 0.02462 0.01931 = 0.01609 0.00165 0.01154 0.00356 C22 1 0.204733 0.647530 0.329350 11.00000 0.02937 0.02896 = 0.02411 0.00566 0.00960 0.01047 AFIX 43 H22 2 0.243142 0.628445 0.293185 11.00000 -1.20000 AFIX 0 C25 1 0.096480 0.703113 0.432137 11.00000 0.02293 0.02548 = 0.03513 -0.00431 0.01021 0.00540 AFIX 43 H25 2 0.058749 0.721569 0.469079 11.00000 -1.20000 AFIX 0 C24 1 0.105049 0.750611 0.365863 11.00000 0.03226 0.02196 = 0.03822 0.00095 0.00569 0.01045 AFIX 43 H24 2 0.073753 0.802206 0.356914 11.00000 -1.20000 AFIX 0 C18 1 0.355147 0.106201 0.506692 11.00000 0.03099 0.02127 = 0.03952 -0.00647 0.01643 0.00357 C11 1 0.470867 0.328483 0.841628 11.00000 0.01958 0.02323 = 0.03149 0.00998 0.01137 0.00034 C31 1 0.206562 0.462876 0.604211 11.00000 0.02264 0.02432 = 0.02054 0.00142 0.00973 0.00123 AFIX 43 H31 2 0.254317 0.417778 0.618014 11.00000 -1.20000 AFIX 0 C20 1 0.270858 0.150976 0.607418 11.00000 0.03747 0.02840 = 0.02504 -0.00006 0.01192 -0.00303 C23 1 0.159482 0.723137 0.311984 11.00000 0.03734 0.03005 = 0.03056 0.00880 0.01242 0.00749 AFIX 43 H23 2 0.165698 0.754662 0.264999 11.00000 -1.20000 AFIX 0 C19 1 0.335602 0.095933 0.584935 11.00000 0.03171 0.02102 = 0.03617 0.00505 0.00434 -0.00103 C30 1 0.140449 0.475650 0.653709 11.00000 0.02334 0.03646 = 0.02285 -0.00176 0.01343 -0.00365 AFIX 43 H30 2 0.144355 0.441033 0.701585 11.00000 -1.20000 AFIX 0 C12 1 0.509573 0.380839 0.912650 11.00000 0.02231 0.03481 = 0.02357 0.01364 0.01392 0.00917 C32 1 0.152884 0.465807 0.207240 11.00000 0.04133 0.07170 = 0.02373 -0.00198 0.00822 -0.01572 AFIX 137 H32A 2 0.120010 0.421183 0.166465 11.00000 -1.50000 H32B 2 0.222854 0.482731 0.201296 11.00000 -1.50000 H32C 2 0.098586 0.509550 0.191023 11.00000 -1.50000 AFIX 0 HKLF 4 REM ms_krv_vp_2_er2_autored_a.res in P2(1)/n REM wR2 = 0.0758, GooF = S = 1.068, Restrained GooF = 1.066 for all data REM R1 = 0.0288 for 5110 Fo > 4sig(Fo) and 0.0326 for all 5625 data REM 518 parameters refined using 87 restraints END WGHT 0.0398 1.6842 REM Highest difference peak 1.706, deepest hole -1.046, 1-sigma level 0.115 Q1 1 0.2779 0.4754 0.3792 11.00000 0.05 1.71 Q2 1 0.3556 0.4651 0.5075 11.00000 0.05 1.58 Q3 1 0.3811 0.4762 0.4340 11.00000 0.05 0.76 Q4 1 0.3167 0.5777 0.4442 11.00000 0.05 0.55 Q5 1 0.5288 0.4769 0.8532 11.00000 0.05 0.45 ; _shelx_res_checksum 67251 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.897 _oxdiff_exptl_absorpt_empirical_full_min 0.533 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.31777(2) 0.47431(2) 0.44419(2) 0.01432(7) Uani 1 1 d D . . . . F10 F 0.5985(2) 0.54157(12) 0.81043(15) 0.0279(5) Uani 1 1 d . U . . . F5 F 0.4350(2) 0.76942(13) 0.45267(15) 0.0342(5) Uani 1 1 d . U . . . F9 F 0.5954(2) 0.50268(15) 0.97151(16) 0.0364(6) Uani 1 1 d . U . . . F1 F 0.40973(19) 0.64534(13) 0.70751(15) 0.0311(5) Uani 1 1 d . U . . . F6 F 0.43797(19) 0.29393(12) 0.69248(15) 0.0324(5) Uani 1 1 d . U . . . F2 F 0.3044(2) 0.77521(14) 0.73748(16) 0.0366(6) Uani 1 1 d . U . . . O4 O 0.6094(2) 0.47156(13) 0.65463(18) 0.0189(6) Uani 1 1 d . . . . . F11 F 0.3338(2) 0.17742(13) 0.37688(16) 0.0367(6) Uani 1 1 d . U . . . F8 F 0.5052(2) 0.36195(13) 0.99283(15) 0.0375(6) Uani 1 1 d . U . . . F15 F 0.1677(2) 0.26776(13) 0.57715(16) 0.0337(5) Uani 1 1 d . . . . . F3 F 0.2506(2) 0.89596(13) 0.61868(17) 0.0368(6) Uani 1 1 d . U . . . F7 F 0.4309(2) 0.25799(13) 0.85431(17) 0.0373(6) Uani 1 1 d . U . . . F4 F 0.3171(2) 0.89427(14) 0.47642(18) 0.0405(6) Uani 1 1 d . U . . . F12 F 0.4192(2) 0.05387(15) 0.48513(18) 0.0454(7) Uani 1 1 d . U . . . F14 F 0.2495(2) 0.14008(15) 0.68205(17) 0.0466(7) Uani 1 1 d . U . . . O3 O 0.4309(2) 0.42528(14) 0.58546(16) 0.0189(5) Uani 1 1 d . . . . . F13 F 0.3774(2) 0.03375(13) 0.63860(19) 0.0459(7) Uani 1 1 d . U . . . O2 O 0.5925(2) 0.63544(14) 0.59332(17) 0.0215(5) Uani 1 1 d . . . . . O1 O 0.4259(2) 0.57558(13) 0.52549(17) 0.0210(5) Uani 1 1 d . . . . . O5 O 0.2203(2) 0.36508(14) 0.45713(17) 0.0218(6) Uani 1 1 d . . . . . O7 O 0.1780(2) 0.44239(15) 0.29913(17) 0.0245(6) Uani 1 1 d D . . . . H7 H 0.156(3) 0.3930(10) 0.2960(13) 0.037 Uiso 1 1 d D U . . . O6 O 0.1555(2) 0.29092(16) 0.33102(19) 0.0326(7) Uani 1 1 d . . . . . N2 N 0.2065(3) 0.51136(18) 0.5372(2) 0.0198(7) Uani 1 1 d . . . . . N1 N 0.1976(3) 0.59953(17) 0.3942(2) 0.0221(7) Uani 1 1 d . . . . . C14 C 0.5584(3) 0.47010(19) 0.8186(3) 0.0198(8) Uani 1 1 d . . . . . C9 C 0.5192(3) 0.4189(2) 0.7452(2) 0.0174(7) Uani 1 1 d . . . . . C16 C 0.2471(3) 0.2274(2) 0.4729(2) 0.0205(8) Uani 1 1 d . . . . . C4 C 0.3336(3) 0.7718(2) 0.6656(3) 0.0252(8) Uani 1 1 d . . . . . C7 C 0.4016(3) 0.7693(2) 0.5228(2) 0.0222(8) Uani 1 1 d . . . . . C6 C 0.3424(3) 0.8337(2) 0.5341(3) 0.0270(9) Uani 1 1 d . . . . . C5 C 0.3090(3) 0.8346(2) 0.6065(3) 0.0255(9) Uani 1 1 d . . . . . C2 C 0.4254(3) 0.70441(19) 0.5799(2) 0.0167(7) Uani 1 1 d . . . . . C3 C 0.3898(3) 0.7071(2) 0.6508(2) 0.0216(8) Uani 1 1 d . . . . . C17 C 0.3107(3) 0.1701(2) 0.4519(3) 0.0267(9) Uani 1 1 d . . . . . C21 C 0.2303(3) 0.2157(2) 0.5527(3) 0.0232(8) Uani 1 1 d . . . . . C15 C 0.2033(3) 0.3000(2) 0.4136(3) 0.0213(8) Uani 1 1 d . . . . . C28 C 0.0661(3) 0.5897(2) 0.5628(3) 0.0243(8) Uani 1 1 d . . . . . H28 H 0.015902 0.633443 0.545679 0.029 Uiso 1 1 calc R U . . . C8 C 0.5197(3) 0.44010(19) 0.6535(2) 0.0176(8) Uani 1 1 d . . . . . C10 C 0.4749(3) 0.3469(2) 0.7591(2) 0.0210(8) Uani 1 1 d . . . . . C13 C 0.5542(3) 0.4519(2) 0.9020(3) 0.0233(8) Uani 1 1 d . . . . . C26 C 0.1432(3) 0.6276(2) 0.4454(2) 0.0195(8) Uani 1 1 d . . . . . C29 C 0.0680(4) 0.5404(2) 0.6317(3) 0.0311(10) Uani 1 1 d . . . . . H29 H 0.020682 0.550504 0.663787 0.037 Uiso 1 1 calc R U . . . C27 C 0.1380(3) 0.5751(2) 0.5183(2) 0.0205(8) Uani 1 1 d . . . . . C1 C 0.4872(3) 0.6327(2) 0.5650(2) 0.0189(8) Uani 1 1 d . . . . . C22 C 0.2047(3) 0.6475(2) 0.3293(3) 0.0277(9) Uani 1 1 d . . . . . H22 H 0.243142 0.628445 0.293185 0.033 Uiso 1 1 calc R U . . . C25 C 0.0965(3) 0.7031(2) 0.4321(3) 0.0282(9) Uani 1 1 d . . . . . H25 H 0.058749 0.721569 0.469079 0.034 Uiso 1 1 calc R U . . . C24 C 0.1050(3) 0.7506(2) 0.3659(3) 0.0333(10) Uani 1 1 d . . . . . H24 H 0.073753 0.802206 0.356914 0.040 Uiso 1 1 calc R U . . . C18 C 0.3551(3) 0.1062(2) 0.5067(3) 0.0298(9) Uani 1 1 d . . . . . C11 C 0.4709(3) 0.3285(2) 0.8416(3) 0.0243(8) Uani 1 1 d . . . . . C31 C 0.2066(3) 0.4629(2) 0.6042(3) 0.0221(8) Uani 1 1 d . . . . . H31 H 0.254317 0.417778 0.618014 0.027 Uiso 1 1 calc R U . . . C20 C 0.2709(4) 0.1510(2) 0.6074(3) 0.0304(9) Uani 1 1 d . . . . . C23 C 0.1595(4) 0.7231(2) 0.3120(3) 0.0329(10) Uani 1 1 d . . . . . H23 H 0.165698 0.754662 0.264999 0.039 Uiso 1 1 calc R U . . . C19 C 0.3356(4) 0.0959(2) 0.5849(3) 0.0324(10) Uani 1 1 d . . . . . C30 C 0.1404(3) 0.4756(2) 0.6537(3) 0.0262(9) Uani 1 1 d . . . . . H30 H 0.144355 0.441033 0.701585 0.031 Uiso 1 1 calc R U . . . C12 C 0.5096(3) 0.3808(2) 0.9126(3) 0.0254(9) Uani 1 1 d . . . . . C32 C 0.1529(4) 0.4658(3) 0.2072(3) 0.0470(13) Uani 1 1 d D . . . . H32A H 0.120010 0.421183 0.166465 0.070 Uiso 1 1 calc R U . . . H32B H 0.222854 0.482731 0.201296 0.070 Uiso 1 1 calc R U . . . H32C H 0.098586 0.509550 0.191023 0.070 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er1 0.01309(11) 0.01432(11) 0.01698(12) -0.00006(5) 0.00741(8) 0.00126(5) F10 0.0355(13) 0.0203(10) 0.0309(13) -0.0027(9) 0.0162(11) -0.0072(9) F5 0.0412(14) 0.0353(13) 0.0360(13) 0.0078(11) 0.0258(11) 0.0081(11) F9 0.0447(15) 0.0409(13) 0.0275(13) -0.0087(11) 0.0183(12) 0.0001(12) F1 0.0407(14) 0.0286(12) 0.0290(12) 0.0095(10) 0.0189(11) 0.0102(10) F6 0.0381(13) 0.0217(11) 0.0323(13) -0.0019(10) 0.0083(11) -0.0096(10) F2 0.0459(15) 0.0414(14) 0.0339(13) -0.0021(11) 0.0280(12) 0.0091(11) O4 0.0138(13) 0.0228(14) 0.0207(14) 0.0029(10) 0.0075(11) 0.0001(9) F11 0.0483(15) 0.0330(13) 0.0402(14) -0.0055(11) 0.0296(12) 0.0014(11) F8 0.0430(15) 0.0480(14) 0.0312(13) 0.0143(12) 0.0248(12) 0.0086(12) F15 0.0469(14) 0.0277(12) 0.0394(14) 0.0004(10) 0.0309(12) 0.0063(10) F3 0.0391(14) 0.0269(12) 0.0490(15) -0.0043(11) 0.0223(12) 0.0125(10) F7 0.0390(14) 0.0298(12) 0.0471(15) 0.0159(11) 0.0211(12) -0.0062(10) F4 0.0531(16) 0.0277(13) 0.0481(15) 0.0170(12) 0.0278(13) 0.0140(11) F12 0.0496(16) 0.0342(13) 0.0580(17) -0.0034(13) 0.0271(14) 0.0145(12) F14 0.0721(19) 0.0391(14) 0.0374(15) 0.0096(12) 0.0309(14) 0.0074(13) O3 0.0154(13) 0.0229(13) 0.0185(13) 0.0015(10) 0.0069(11) 0.0013(10) F13 0.0544(18) 0.0302(14) 0.0485(17) 0.0111(11) 0.0152(14) 0.0099(11) O2 0.0189(14) 0.0219(13) 0.0274(14) -0.0022(11) 0.0130(11) 0.0017(10) O1 0.0244(14) 0.0145(12) 0.0231(14) -0.0029(10) 0.0084(11) -0.0030(10) O5 0.0254(14) 0.0199(13) 0.0254(14) -0.0036(11) 0.0157(11) -0.0034(10) O7 0.0267(15) 0.0241(14) 0.0217(14) 0.0035(11) 0.0083(12) -0.0005(11) O6 0.0393(17) 0.0270(15) 0.0258(16) -0.0045(12) 0.0065(13) -0.0080(12) N2 0.0174(16) 0.0219(16) 0.0229(17) -0.0020(13) 0.0108(14) 0.0007(13) N1 0.0211(16) 0.0222(16) 0.0219(17) 0.0014(13) 0.0072(13) 0.0063(13) C14 0.018(2) 0.0156(18) 0.026(2) 0.0012(14) 0.0091(17) 0.0016(13) C9 0.0130(17) 0.0200(18) 0.0195(19) 0.0043(14) 0.0065(14) 0.0051(14) C16 0.0180(18) 0.0180(18) 0.024(2) -0.0072(15) 0.0072(16) -0.0067(14) C4 0.024(2) 0.033(2) 0.021(2) -0.0060(16) 0.0115(16) -0.0003(16) C7 0.0210(19) 0.0245(19) 0.025(2) -0.0007(16) 0.0126(16) -0.0001(15) C6 0.028(2) 0.0169(18) 0.034(2) 0.0035(17) 0.0092(18) 0.0025(15) C5 0.025(2) 0.0195(19) 0.034(2) -0.0032(16) 0.0144(18) 0.0056(15) C2 0.0126(17) 0.0172(17) 0.0203(18) -0.0057(14) 0.0065(14) -0.0017(13) C3 0.0209(19) 0.0195(18) 0.024(2) 0.0001(15) 0.0089(16) 0.0040(15) C17 0.030(2) 0.026(2) 0.031(2) -0.0104(16) 0.0182(19) -0.0078(16) C21 0.025(2) 0.0191(18) 0.027(2) -0.0035(16) 0.0124(17) -0.0019(15) C15 0.0198(19) 0.0224(19) 0.027(2) -0.0047(16) 0.0156(17) -0.0053(15) C28 0.021(2) 0.027(2) 0.028(2) -0.0089(16) 0.0128(17) 0.0001(15) C8 0.021(2) 0.0125(17) 0.022(2) 0.0020(14) 0.0123(16) 0.0049(14) C10 0.0188(19) 0.0187(18) 0.023(2) 0.0028(15) 0.0051(16) -0.0011(14) C13 0.025(2) 0.0245(18) 0.024(2) -0.0019(16) 0.0130(17) 0.0045(16) C26 0.0138(17) 0.0216(18) 0.0224(19) -0.0072(15) 0.0065(15) -0.0005(14) C29 0.027(2) 0.040(2) 0.033(2) -0.0131(19) 0.0189(19) -0.0056(18) C27 0.0172(19) 0.0204(18) 0.0193(19) -0.0049(15) 0.0022(15) 0.0019(15) C1 0.025(2) 0.0193(18) 0.0161(18) 0.0016(15) 0.0115(15) 0.0036(15) C22 0.029(2) 0.029(2) 0.024(2) 0.0057(17) 0.0096(17) 0.0105(17) C25 0.023(2) 0.025(2) 0.035(2) -0.0043(17) 0.0102(18) 0.0054(16) C24 0.032(2) 0.022(2) 0.038(2) 0.0010(18) 0.0057(19) 0.0105(17) C18 0.031(2) 0.021(2) 0.040(2) -0.0065(18) 0.0164(19) 0.0036(16) C11 0.0196(19) 0.0232(19) 0.031(2) 0.0100(17) 0.0114(17) 0.0003(15) C31 0.023(2) 0.0243(19) 0.021(2) 0.0014(15) 0.0097(17) 0.0012(15) C20 0.037(2) 0.028(2) 0.025(2) -0.0001(17) 0.0119(19) -0.0030(18) C23 0.037(2) 0.030(2) 0.031(2) 0.0088(18) 0.0124(19) 0.0075(18) C19 0.032(2) 0.021(2) 0.036(2) 0.0051(18) 0.0043(19) -0.0010(17) C30 0.023(2) 0.036(2) 0.023(2) -0.0018(16) 0.0134(18) -0.0036(16) C12 0.022(2) 0.035(2) 0.024(2) 0.0136(17) 0.0139(17) 0.0092(16) C32 0.041(3) 0.072(4) 0.024(2) -0.002(2) 0.008(2) -0.016(2) 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' F F 0.0171 0.0103 '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 O4 Er1 O2 77.07(8) 3_666 3_666 ? O4 Er1 O7 77.02(9) 3_666 . ? O4 Er1 N2 141.12(9) 3_666 . ? O4 Er1 N1 79.10(9) 3_666 . ? O3 Er1 O4 122.95(9) . 3_666 ? O3 Er1 O2 77.56(8) . 3_666 ? O3 Er1 O7 144.94(9) . . ? O3 Er1 N2 78.19(9) . . ? O3 Er1 N1 132.44(9) . . ? O2 Er1 N2 141.81(9) 3_666 . ? O2 Er1 N1 149.23(9) 3_666 . ? O1 Er1 O4 76.79(9) . 3_666 ? O1 Er1 O3 72.78(8) . . ? O1 Er1 O2 119.28(9) . 3_666 ? O1 Er1 O5 142.54(9) . . ? O1 Er1 O7 142.25(9) . . ? O1 Er1 N2 80.31(9) . . ? O1 Er1 N1 73.03(9) . . ? O5 Er1 O4 139.67(8) . 3_666 ? O5 Er1 O3 77.04(9) . . ? O5 Er1 O2 73.94(9) . 3_666 ? O5 Er1 O7 70.94(9) . . ? O5 Er1 N2 72.15(9) . . ? O5 Er1 N1 114.71(9) . . ? O7 Er1 O2 80.19(9) . 3_666 ? O7 Er1 N2 104.48(10) . . ? O7 Er1 N1 75.69(9) . . ? N2 Er1 N1 64.27(10) . . ? C8 O4 Er1 140.0(2) . 3_666 ? C8 O3 Er1 141.8(2) . . ? C1 O2 Er1 116.1(2) . 3_666 ? C1 O1 Er1 175.6(2) . . ? C15 O5 Er1 129.4(2) . . ? Er1 O7 H7 112.0(13) . . ? C32 O7 Er1 136.1(3) . . ? C32 O7 H7 105.5(13) . . ? C27 N2 Er1 122.6(2) . . ? C31 N2 Er1 119.5(2) . . ? C31 N2 C27 117.6(3) . . ? C26 N1 Er1 119.5(2) . . ? C22 N1 Er1 121.9(2) . . ? C22 N1 C26 117.2(3) . . ? F10 C14 C9 120.7(3) . . ? F10 C14 C13 116.9(3) . . ? C9 C14 C13 122.4(3) . . ? C14 C9 C8 122.3(3) . . ? C14 C9 C10 116.6(3) . . ? C10 C9 C8 121.1(3) . . ? C17 C16 C15 121.6(3) . . ? C21 C16 C17 115.9(3) . . ? C21 C16 C15 122.4(3) . . ? F2 C4 C5 119.3(3) . . ? F2 C4 C3 121.2(3) . . ? C5 C4 C3 119.5(3) . . ? F5 C7 C6 118.5(3) . . ? F5 C7 C2 119.3(3) . . ? C6 C7 C2 122.2(3) . . ? F4 C6 C7 121.1(4) . . ? F4 C6 C5 120.0(3) . . ? C5 C6 C7 119.0(3) . . ? F3 C5 C4 119.5(3) . . ? F3 C5 C6 120.2(3) . . ? C4 C5 C6 120.2(3) . . ? C7 C2 C1 121.8(3) . . ? C3 C2 C7 117.2(3) . . ? C3 C2 C1 121.0(3) . . ? F1 C3 C4 118.6(3) . . ? F1 C3 C2 119.5(3) . . ? C2 C3 C4 121.8(3) . . ? F11 C17 C16 120.2(4) . . ? F11 C17 C18 117.4(3) . . ? C18 C17 C16 122.4(4) . . ? F15 C21 C16 119.7(3) . . ? F15 C21 C20 117.3(3) . . ? C20 C21 C16 122.9(4) . . ? O5 C15 C16 114.7(3) . . ? O6 C15 O5 126.9(3) . . ? O6 C15 C16 118.4(3) . . ? C29 C28 H28 120.2 . . ? C29 C28 C27 119.6(4) . . ? C27 C28 H28 120.2 . . ? O4 C8 C9 115.9(3) . . ? O3 C8 O4 127.6(3) . . ? O3 C8 C9 116.6(3) . . ? F6 C10 C9 120.1(3) . . ? F6 C10 C11 118.7(3) . . ? C11 C10 C9 121.2(3) . . ? F9 C13 C14 120.1(3) . . ? F9 C13 C12 120.7(3) . . ? C12 C13 C14 119.2(3) . . ? N1 C26 C27 117.0(3) . . ? N1 C26 C25 121.6(4) . . ? C25 C26 C27 121.4(3) . . ? C28 C29 H29 120.5 . . ? C28 C29 C30 118.9(4) . . ? C30 C29 H29 120.5 . . ? N2 C27 C28 122.2(3) . . ? N2 C27 C26 115.4(3) . . ? C28 C27 C26 122.4(3) . . ? O2 C1 O1 126.1(3) . . ? O2 C1 C2 118.0(3) . . ? O1 C1 C2 115.9(3) . . ? N1 C22 H22 117.9 . . ? N1 C22 C23 124.2(4) . . ? C23 C22 H22 117.9 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 119.9(4) . . ? C24 C25 H25 120.0 . . ? C25 C24 H24 120.2 . . ? C25 C24 C23 119.7(4) . . ? C23 C24 H24 120.2 . . ? F12 C18 C17 120.2(4) . . ? F12 C18 C19 119.7(4) . . ? C17 C18 C19 120.1(4) . . ? F7 C11 C10 120.3(3) . . ? F7 C11 C12 119.1(3) . . ? C12 C11 C10 120.6(3) . . ? N2 C31 H31 118.4 . . ? N2 C31 C30 123.2(4) . . ? C30 C31 H31 118.4 . . ? F14 C20 C21 121.4(4) . . ? F14 C20 C19 119.3(4) . . ? C21 C20 C19 119.3(4) . . ? C22 C23 H23 121.3 . . ? C24 C23 C22 117.3(4) . . ? C24 C23 H23 121.3 . . ? F13 C19 C18 120.9(4) . . ? F13 C19 C20 119.8(4) . . ? C18 C19 C20 119.3(4) . . ? C29 C30 H30 120.8 . . ? C31 C30 C29 118.4(4) . . ? C31 C30 H30 120.8 . . ? F8 C12 C13 120.1(4) . . ? F8 C12 C11 119.9(3) . . ? C11 C12 C13 120.0(3) . . ? O7 C32 H32A 109.5 . . ? O7 C32 H32B 109.5 . . ? O7 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? 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 O4 2.315(3) 3_666 ? Er1 O3 2.308(2) . ? Er1 O2 2.384(2) 3_666 ? Er1 O1 2.270(2) . ? Er1 O5 2.288(2) . ? Er1 O7 2.372(3) . ? Er1 N2 2.508(3) . ? Er1 N1 2.561(3) . ? F10 C14 1.343(4) . ? F5 C7 1.346(4) . ? F9 C13 1.339(4) . ? F1 C3 1.342(4) . ? F6 C10 1.331(4) . ? F2 C4 1.341(4) . ? O4 C8 1.260(4) . ? F11 C17 1.348(4) . ? F8 C12 1.343(4) . ? F15 C21 1.349(4) . ? F3 C5 1.340(4) . ? F7 C11 1.347(4) . ? F4 C6 1.334(4) . ? F12 C18 1.341(4) . ? F14 C20 1.336(5) . ? O3 C8 1.253(4) . ? F13 C19 1.333(4) . ? O2 C1 1.244(4) . ? O1 C1 1.251(4) . ? O5 C15 1.278(4) . ? O7 H7 0.878(9) . ? O7 C32 1.431(5) . ? O6 C15 1.228(5) . ? N2 C27 1.350(5) . ? N2 C31 1.349(5) . ? N1 C26 1.352(5) . ? N1 C22 1.348(5) . ? C14 C9 1.385(5) . ? C14 C13 1.390(5) . ? C9 C8 1.511(5) . ? C9 C10 1.402(5) . ? C16 C17 1.391(5) . ? C16 C21 1.387(5) . ? C16 C15 1.520(5) . ? C4 C5 1.375(5) . ? C4 C3 1.383(5) . ? C7 C6 1.380(5) . ? C7 C2 1.387(5) . ? C6 C5 1.380(6) . ? C2 C3 1.377(5) . ? C2 C1 1.519(5) . ? C17 C18 1.370(6) . ? C21 C20 1.373(5) . ? C28 H28 0.9500 . ? C28 C29 1.375(6) . ? C28 C27 1.386(5) . ? C10 C11 1.375(5) . ? C13 C12 1.373(5) . ? C26 C27 1.489(5) . ? C26 C25 1.395(5) . ? C29 H29 0.9500 . ? C29 C30 1.392(6) . ? C22 H22 0.9500 . ? C22 C23 1.390(5) . ? C25 H25 0.9500 . ? C25 C24 1.369(6) . ? C24 H24 0.9500 . ? C24 C23 1.383(6) . ? C18 C19 1.378(6) . ? C11 C12 1.372(5) . ? C31 H31 0.9500 . ? C31 C30 1.383(6) . ? C20 C19 1.386(6) . ? C23 H23 0.9500 . ? C30 H30 0.9500 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? 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 O4 C8 O3 2.6(6) 3_666 . . . ? Er1 O4 C8 C9 -176.6(2) 3_666 . . . ? Er1 O3 C8 O4 -35.9(6) . . . . ? Er1 O3 C8 C9 143.2(3) . . . . ? Er1 O2 C1 O1 6.0(5) 3_666 . . . ? Er1 O2 C1 C2 -174.7(2) 3_666 . . . ? Er1 O5 C15 O6 -59.2(5) . . . . ? Er1 O5 C15 C16 121.3(3) . . . . ? Er1 N2 C27 C28 171.8(3) . . . . ? Er1 N2 C27 C26 -7.1(4) . . . . ? Er1 N2 C31 C30 -174.6(3) . . . . ? Er1 N1 C26 C27 -11.8(4) . . . . ? Er1 N1 C26 C25 166.6(3) . . . . ? Er1 N1 C22 C23 -166.8(3) . . . . ? F10 C14 C9 C8 0.2(5) . . . . ? F10 C14 C9 C10 -177.6(3) . . . . ? F10 C14 C13 F9 -3.9(5) . . . . ? F10 C14 C13 C12 177.4(3) . . . . ? F5 C7 C6 F4 0.9(5) . . . . ? F5 C7 C6 C5 -179.2(3) . . . . ? F5 C7 C2 C3 179.9(3) . . . . ? F5 C7 C2 C1 -0.7(5) . . . . ? F9 C13 C12 F8 1.0(5) . . . . ? F9 C13 C12 C11 -178.0(3) . . . . ? F6 C10 C11 F7 0.4(5) . . . . ? F6 C10 C11 C12 179.1(3) . . . . ? F2 C4 C5 F3 -3.8(5) . . . . ? F2 C4 C5 C6 177.4(3) . . . . ? F2 C4 C3 F1 3.4(5) . . . . ? F2 C4 C3 C2 -176.7(3) . . . . ? F11 C17 C18 F12 0.1(5) . . . . ? F11 C17 C18 C19 179.3(4) . . . . ? F15 C21 C20 F14 -0.3(6) . . . . ? F15 C21 C20 C19 180.0(3) . . . . ? F7 C11 C12 F8 -1.2(5) . . . . ? F7 C11 C12 C13 177.8(3) . . . . ? F4 C6 C5 F3 0.4(6) . . . . ? F4 C6 C5 C4 179.2(3) . . . . ? F12 C18 C19 F13 -1.5(6) . . . . ? F12 C18 C19 C20 179.0(4) . . . . ? F14 C20 C19 F13 -1.2(6) . . . . ? F14 C20 C19 C18 178.4(4) . . . . ? N2 C31 C30 C29 1.9(6) . . . . ? N1 C26 C27 N2 12.3(5) . . . . ? N1 C26 C27 C28 -166.6(3) . . . . ? N1 C26 C25 C24 0.1(6) . . . . ? N1 C22 C23 C24 0.8(6) . . . . ? C14 C9 C8 O4 45.1(5) . . . . ? C14 C9 C8 O3 -134.1(3) . . . . ? C14 C9 C10 F6 -178.5(3) . . . . ? C14 C9 C10 C11 0.1(5) . . . . ? C14 C13 C12 F8 179.7(3) . . . . ? C14 C13 C12 C11 0.7(5) . . . . ? C9 C14 C13 F9 178.6(3) . . . . ? C9 C14 C13 C12 -0.1(6) . . . . ? C9 C10 C11 F7 -178.2(3) . . . . ? C9 C10 C11 C12 0.5(6) . . . . ? C16 C17 C18 F12 -177.7(3) . . . . ? C16 C17 C18 C19 1.4(6) . . . . ? C16 C21 C20 F14 -177.4(4) . . . . ? C16 C21 C20 C19 2.8(6) . . . . ? C7 C6 C5 F3 -179.5(3) . . . . ? C7 C6 C5 C4 -0.7(6) . . . . ? C7 C2 C3 F1 179.3(3) . . . . ? C7 C2 C3 C4 -0.6(5) . . . . ? C7 C2 C1 O2 81.6(4) . . . . ? C7 C2 C1 O1 -99.0(4) . . . . ? C6 C7 C2 C3 -1.5(5) . . . . ? C6 C7 C2 C1 177.9(3) . . . . ? C5 C4 C3 F1 -177.8(3) . . . . ? C5 C4 C3 C2 2.1(6) . . . . ? C2 C7 C6 F4 -177.7(3) . . . . ? C2 C7 C6 C5 2.2(6) . . . . ? C3 C4 C5 F3 177.4(3) . . . . ? C3 C4 C5 C6 -1.4(6) . . . . ? C3 C2 C1 O2 -99.0(4) . . . . ? C3 C2 C1 O1 80.4(4) . . . . ? C17 C16 C21 F15 -178.7(3) . . . . ? C17 C16 C21 C20 -1.6(5) . . . . ? C17 C16 C15 O5 -132.7(4) . . . . ? C17 C16 C15 O6 47.8(5) . . . . ? C17 C18 C19 F13 179.4(4) . . . . ? C17 C18 C19 C20 -0.1(6) . . . . ? C21 C16 C17 F11 -178.4(3) . . . . ? C21 C16 C17 C18 -0.5(5) . . . . ? C21 C16 C15 O5 44.7(5) . . . . ? C21 C16 C15 O6 -134.9(4) . . . . ? C21 C20 C19 F13 178.5(3) . . . . ? C21 C20 C19 C18 -1.9(6) . . . . ? C15 C16 C17 F11 -0.8(5) . . . . ? C15 C16 C17 C18 177.0(3) . . . . ? C15 C16 C21 F15 3.8(5) . . . . ? C15 C16 C21 C20 -179.1(3) . . . . ? C28 C29 C30 C31 -0.9(6) . . . . ? C8 C9 C10 F6 3.6(5) . . . . ? C8 C9 C10 C11 -177.8(3) . . . . ? C10 C9 C8 O4 -137.1(3) . . . . ? C10 C9 C8 O3 43.6(5) . . . . ? C10 C11 C12 F8 -179.9(3) . . . . ? C10 C11 C12 C13 -0.9(6) . . . . ? C13 C14 C9 C8 177.6(3) . . . . ? C13 C14 C9 C10 -0.3(5) . . . . ? C26 N1 C22 C23 -0.3(6) . . . . ? C26 C25 C24 C23 0.4(6) . . . . ? C29 C28 C27 N2 3.4(5) . . . . ? C29 C28 C27 C26 -177.8(3) . . . . ? C27 N2 C31 C30 -0.2(5) . . . . ? C27 C28 C29 C30 -1.6(6) . . . . ? C27 C26 C25 C24 178.5(3) . . . . ? C1 C2 C3 F1 -0.1(5) . . . . ? C1 C2 C3 C4 179.9(3) . . . . ? C22 N1 C26 C27 -178.6(3) . . . . ? C22 N1 C26 C25 -0.2(5) . . . . ? C25 C26 C27 N2 -166.1(3) . . . . ? C25 C26 C27 C28 15.0(5) . . . . ? C25 C24 C23 C22 -0.8(6) . . . . ? C31 N2 C27 C28 -2.5(5) . . . . ? C31 N2 C27 C26 178.6(3) . . . . ?