#------------------------------------------------------------------------------ #$Date: 2026-06-24 00:18:31 +0100 (Wed, 24 Jun 2026) $ #$Revision: 306627 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721153.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_7721153 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 F30 N4 O14 Tb2' _chemical_formula_sum 'C64 H24 F30 N4 O14 Tb2' _chemical_formula_weight 1960.71 _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 112.374(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.9686(4) _cell_length_b 17.0719(6) _cell_length_c 16.2732(6) _cell_measurement_reflns_used 6405 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 32.5020 _cell_measurement_theta_min 2.6450 _cell_volume 3331.6(2) _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_temperature 150.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'XtaLAB Mini (ROW)' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_av_unetI/netI 0.0264 _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 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 19522 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 2.707 _exptl_absorpt_coefficient_mu 2.259 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.82847 _exptl_crystal_colour 'light pink' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 1.954 _exptl_crystal_description block _exptl_crystal_F_000 1896 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.893 _refine_diff_density_min -0.760 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 518 _refine_ls_number_reflns 5865 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.127 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0297 _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^)+(0.0237P)^2^+4.8340P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0652 _refine_ls_wR_factor_ref 0.0725 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5035 _reflns_number_total 5865 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt01456a2.cif _cod_data_source_block tb2_dimer_124 _cod_database_code 7721153 _shelx_shelxl_version_number 2019/3 _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 0.895 _shelx_estimated_absorpt_t_min 0.806 _olex2_refinement_description ; 1. Restrained distances O7-H7 0.85 with sigma of 0.01 Tb1-H7 2.916244 with sigma of 0.02 C32-H7 1.901298 with sigma of 0.02 2.a Aromatic/amide H refined with riding coordinates: C28(H28), C31(H31), C22(H22), C25(H25), C29(H29), C30(H30), C24(H24), C23(H23) 2.b Idealised Me refined as rotating group: C32(H32A,H32B,H32C) ; _shelx_res_file ; TITL tb2_dimer_124_a.res in P2(1)/n tb2_dimer_124.res created by SHELXL-2019/3 at 18:08:14 on 19-Apr-2026 REM Old TITL Tb2_dimer_124 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.105, Rweak 0.001, Alpha 0.077 REM 0.511 for 244 systematic absences, Orientation as input REM Formula found by SHELXT: C33 N5 O18 I CELL 0.71073 12.9686 17.0719 16.2732 90 112.374 90 ZERR 2 0.0004 0.0006 0.0006 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F N O Tb UNIT 128 48 60 8 28 4 DFIX 0.85 0.01 O7 H7 DANG 2.916244 0.02 Tb1 H7 DANG 1.901298 0.02 C32 H7 L.S. 100 PLAN 5 SIZE 0.1 0.05 0.05 TEMP -123 CONF list 4 MORE -1 BOND $H fmap 2 acta OMIT -3 50 OMIT 1 0 1 REM REM REM WGHT 0.023700 4.834001 FVAR 0.23989 TB1 6 0.678604 0.525989 0.554439 11.00000 0.03565 0.03660 = 0.03872 -0.00123 0.01734 0.00248 O4 5 0.392197 0.529362 0.345307 11.00000 0.04392 0.05291 = 0.04188 0.00464 0.02073 -0.00202 F6 3 0.404840 0.460046 0.191785 11.00000 0.09030 0.05650 = 0.07255 -0.00779 0.04131 -0.01089 O1 5 0.774824 0.636746 0.539604 11.00000 0.05885 0.04658 = 0.05900 -0.00988 0.03207 -0.01157 O3 5 0.567868 0.572563 0.411809 11.00000 0.04351 0.05529 = 0.04148 0.00683 0.01209 0.00069 F11 3 0.567573 0.231727 0.547542 11.00000 0.10265 0.07822 = 0.07864 0.01405 0.06063 0.01496 F15 3 0.589722 0.352714 0.295683 11.00000 0.09776 0.07224 = 0.06849 0.01922 0.04760 0.02169 O5 5 0.570588 0.422473 0.475989 11.00000 0.07350 0.04137 = 0.05513 -0.01265 0.02298 -0.00880 O6 5 0.410223 0.362356 0.406969 11.00000 0.04665 0.04999 = 0.07429 -0.00775 0.02922 0.00763 F1 3 0.828370 0.733486 0.420464 11.00000 0.10601 0.06781 = 0.09025 0.00034 0.06688 0.00995 F10 3 0.560664 0.704937 0.307490 11.00000 0.09084 0.05618 = 0.08284 0.00346 0.01903 -0.02060 O7 5 0.819386 0.560802 0.697821 11.00000 0.05667 0.06529 = 0.04426 -0.00113 0.01107 -0.00760 H7 2 0.847589 0.606317 0.697677 11.00000 -1.50000 F7 3 0.409780 0.499143 0.034457 11.00000 0.11122 0.12937 = 0.06022 -0.01837 0.04436 0.00544 F5 3 0.669266 0.823651 0.620341 11.00000 0.12744 0.08028 = 0.10242 -0.02000 0.07746 -0.00438 F13 3 0.747223 0.104605 0.382843 11.00000 0.09860 0.06308 = 0.12298 -0.01118 0.05673 0.02819 F14 3 0.694844 0.224243 0.266777 11.00000 0.11303 0.10570 = 0.08190 -0.00836 0.06818 0.02187 F12 3 0.683435 0.107733 0.523817 11.00000 0.13102 0.06264 = 0.11467 0.03407 0.06330 0.03305 F9 3 0.569828 0.741294 0.149449 11.00000 0.09517 0.08529 = 0.13529 0.05149 0.05663 -0.00799 N2 4 0.793939 0.486883 0.463742 11.00000 0.04517 0.05259 = 0.04775 -0.00465 0.02486 0.00527 O2 5 0.844396 0.710027 0.661639 11.00000 0.09485 0.06455 = 0.05813 -0.00939 0.01311 -0.02357 F2 3 0.747395 0.860167 0.318623 11.00000 0.17156 0.09473 = 0.08884 0.02214 0.07211 0.01154 F8 3 0.497493 0.639091 0.013744 11.00000 0.10735 0.13967 = 0.07885 0.04966 0.06254 0.03268 F4 3 0.584156 0.946411 0.514967 11.00000 0.12649 0.07302 = 0.16684 -0.01186 0.07627 0.02549 N1 4 0.801086 0.400522 0.604755 11.00000 0.05331 0.05721 = 0.05205 0.00390 0.01961 0.01713 F3 3 0.623071 0.966328 0.364009 11.00000 0.12937 0.06939 = 0.12318 0.02326 0.02850 0.01700 C15 1 0.513569 0.365775 0.435735 11.00000 0.05680 0.03569 = 0.04078 -0.00253 0.02587 0.00152 C8 1 0.481384 0.559213 0.346424 11.00000 0.04612 0.04047 = 0.04262 0.00525 0.02135 0.00643 C9 1 0.482752 0.581098 0.255903 11.00000 0.03911 0.04477 = 0.04755 0.00977 0.01855 0.00353 C27 1 0.860287 0.423677 0.483337 11.00000 0.04074 0.04838 = 0.05221 -0.01813 0.01784 0.00034 C10 1 0.444821 0.530781 0.184431 11.00000 0.05080 0.05174 = 0.05027 0.00589 0.02511 0.00426 C17 1 0.599807 0.231677 0.478133 11.00000 0.05686 0.05304 = 0.05384 0.00115 0.02919 0.00403 C26 1 0.856596 0.372616 0.555351 11.00000 0.04054 0.04749 = 0.05569 -0.01186 0.01336 0.00764 C2 1 0.752136 0.773584 0.524373 11.00000 0.05356 0.04430 = 0.06179 -0.01151 0.02766 -0.01085 C16 1 0.575326 0.295094 0.421981 11.00000 0.03892 0.03971 = 0.04589 -0.00766 0.01721 -0.00193 C20 1 0.666348 0.227809 0.337713 11.00000 0.05734 0.06758 = 0.05870 -0.00893 0.03300 0.00579 C21 1 0.610915 0.292231 0.352075 11.00000 0.05553 0.04599 = 0.05451 0.00109 0.02630 0.00518 C28 1 0.931458 0.408223 0.437993 11.00000 0.05687 0.07178 = 0.07427 -0.01909 0.03429 0.00975 AFIX 43 H28 2 0.980438 0.364501 0.454017 11.00000 -1.20000 AFIX 0 C1 1 0.794654 0.701192 0.580880 11.00000 0.05191 0.05285 = 0.06284 -0.00804 0.02849 -0.01343 C18 1 0.657969 0.167760 0.466210 11.00000 0.06640 0.04213 = 0.07452 0.00788 0.02769 0.01014 C31 1 0.794714 0.533977 0.397848 11.00000 0.05506 0.06440 = 0.05742 -0.00056 0.03194 0.00409 AFIX 43 H31 2 0.747942 0.578888 0.383866 11.00000 -1.20000 AFIX 0 C14 1 0.524655 0.652344 0.242161 11.00000 0.04527 0.05344 = 0.06311 0.01070 0.01470 -0.00183 C7 1 0.690517 0.830768 0.545730 11.00000 0.06708 0.05510 = 0.07155 -0.01789 0.03553 -0.01261 C22 1 0.796880 0.354059 0.670092 11.00000 0.08276 0.06787 = 0.05719 0.01360 0.02875 0.02630 AFIX 43 H22 2 0.760055 0.373870 0.706245 11.00000 -1.20000 AFIX 0 C25 1 0.904633 0.298325 0.571098 11.00000 0.06293 0.05987 = 0.07690 -0.00400 0.02428 0.02105 AFIX 43 H25 2 0.943178 0.279558 0.535743 11.00000 -1.20000 AFIX 0 C29 1 0.929153 0.456837 0.370777 11.00000 0.07145 0.09025 = 0.07347 -0.02237 0.04914 -0.00390 AFIX 43 H29 2 0.975685 0.446354 0.338944 11.00000 -1.20000 AFIX 0 C19 1 0.690724 0.166742 0.395944 11.00000 0.05765 0.05074 = 0.07573 -0.01053 0.02814 0.01329 C30 1 0.860618 0.520148 0.349192 11.00000 0.07352 0.08439 = 0.05920 -0.00668 0.04126 -0.00505 AFIX 43 H30 2 0.857832 0.554049 0.302099 11.00000 -1.20000 AFIX 0 C3 1 0.767947 0.784901 0.445718 11.00000 0.06383 0.04922 = 0.06839 -0.00749 0.03144 -0.00606 C11 1 0.449038 0.549531 0.102595 11.00000 0.05972 0.08021 = 0.05382 0.00457 0.02991 0.01341 C24 1 0.896599 0.252176 0.637284 11.00000 0.08582 0.05544 = 0.08828 0.00781 0.01936 0.02736 AFIX 43 H24 2 0.928739 0.201317 0.647477 11.00000 -1.20000 AFIX 0 C13 1 0.529840 0.671165 0.160712 11.00000 0.05344 0.06665 = 0.08098 0.03432 0.03144 0.00331 C23 1 0.841864 0.279873 0.688725 11.00000 0.09417 0.06742 = 0.06965 0.02047 0.02141 0.02737 AFIX 43 H23 2 0.835219 0.249259 0.735212 11.00000 -1.20000 AFIX 0 C4 1 0.727669 0.849851 0.392210 11.00000 0.09212 0.05885 = 0.06841 -0.00271 0.03477 -0.00738 C6 1 0.646996 0.894205 0.491920 11.00000 0.07006 0.04951 = 0.10890 -0.01384 0.03837 0.00288 C5 1 0.665181 0.903652 0.415338 11.00000 0.07936 0.05256 = 0.08574 0.00189 0.02108 -0.00259 C12 1 0.492731 0.619457 0.092262 11.00000 0.05949 0.09568 = 0.06393 0.02763 0.03783 0.01491 C32 1 0.841616 0.541795 0.788149 11.00000 0.09543 0.15860 = 0.04648 -0.00484 0.01141 -0.04135 AFIX 137 H32A 2 0.802312 0.493424 0.790806 11.00000 -1.50000 H32B 2 0.815843 0.584539 0.815760 11.00000 -1.50000 H32C 2 0.921995 0.534339 0.820066 11.00000 -1.50000 AFIX 0 HKLF 4 REM tb2_dimer_124_a.res in P2(1)/n REM wR2 = 0.0725, GooF = S = 1.126, Restrained GooF = 1.127 for all data REM R1 = 0.0297 for 5035 Fo > 4sig(Fo) and 0.0385 for all 5865 data REM 518 parameters refined using 3 restraints END WGHT 0.0236 4.8374 REM Highest difference peak 1.893, deepest hole -0.760, 1-sigma level 0.080 Q1 1 0.6807 0.4218 0.5558 11.00000 0.05 1.89 Q2 1 0.9636 0.5263 0.3371 11.00000 0.05 1.74 Q3 1 0.6632 0.5910 0.5419 11.00000 0.05 0.43 Q4 1 0.7022 0.5955 0.5773 11.00000 0.05 0.42 Q5 1 0.5173 0.6894 0.0611 11.00000 0.05 0.41 ; _shelx_res_checksum 81624 _olex2_submission_special_instructions 'No special instructions were received' 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 Tb1 Tb 0.67860(2) 0.52599(2) 0.55444(2) 0.03604(7) Uani 1 1 d D . . . . O4 O 0.3922(2) 0.52936(15) 0.34531(18) 0.0449(6) Uani 1 1 d . . . . . F6 F 0.4048(3) 0.46005(15) 0.19178(19) 0.0701(8) Uani 1 1 d . . . . . O1 O 0.7748(2) 0.63675(16) 0.53960(19) 0.0520(7) Uani 1 1 d . . . . . O3 O 0.5679(2) 0.57256(17) 0.41181(18) 0.0480(7) Uani 1 1 d . . . . . F11 F 0.5676(3) 0.23173(17) 0.5475(2) 0.0788(8) Uani 1 1 d . . . . . F15 F 0.5897(3) 0.35271(17) 0.29568(18) 0.0748(8) Uani 1 1 d . . . . . O5 O 0.5706(3) 0.42247(16) 0.4760(2) 0.0571(8) Uani 1 1 d . . . . . O6 O 0.4102(2) 0.36236(17) 0.4070(2) 0.0551(7) Uani 1 1 d . . . . . F1 F 0.8284(3) 0.73349(17) 0.4205(2) 0.0793(9) Uani 1 1 d . . . . . F10 F 0.5607(3) 0.70494(16) 0.3075(2) 0.0808(9) Uani 1 1 d . . . . . O7 O 0.8194(3) 0.56080(19) 0.69782(19) 0.0578(8) Uani 1 1 d D . . . . H7 H 0.848(3) 0.6063(15) 0.6977(13) 0.087 Uiso 1 1 d D U . . . F7 F 0.4098(3) 0.4991(2) 0.0345(2) 0.0968(10) Uani 1 1 d . . . . . F5 F 0.6693(3) 0.82365(19) 0.6203(2) 0.0934(10) Uani 1 1 d . . . . . F13 F 0.7472(3) 0.10460(17) 0.3828(2) 0.0906(10) Uani 1 1 d . . . . . F14 F 0.6948(3) 0.2242(2) 0.2668(2) 0.0910(10) Uani 1 1 d . . . . . F12 F 0.6834(3) 0.10773(18) 0.5238(2) 0.0979(11) Uani 1 1 d . . . . . F9 F 0.5698(3) 0.74129(19) 0.1494(3) 0.1015(12) Uani 1 1 d . . . . . N2 N 0.7939(3) 0.4869(2) 0.4637(2) 0.0464(8) Uani 1 1 d . . . . . O2 O 0.8444(3) 0.7100(2) 0.6616(2) 0.0773(10) Uani 1 1 d . . . . . F2 F 0.7474(4) 0.8602(2) 0.3186(2) 0.1117(13) Uani 1 1 d . . . . . F8 F 0.4975(3) 0.6391(2) 0.0137(2) 0.1006(11) Uani 1 1 d . . . . . F4 F 0.5842(3) 0.9464(2) 0.5150(3) 0.1160(13) Uani 1 1 d . . . . . N1 N 0.8011(3) 0.4005(2) 0.6048(2) 0.0543(9) Uani 1 1 d . . . . . F3 F 0.6231(4) 0.96633(19) 0.3640(3) 0.1131(13) Uani 1 1 d . . . . . C15 C 0.5136(4) 0.3658(2) 0.4357(3) 0.0423(9) Uani 1 1 d . . . . . C8 C 0.4814(3) 0.5592(2) 0.3464(3) 0.0417(9) Uani 1 1 d . . . . . C9 C 0.4828(3) 0.5811(2) 0.2559(3) 0.0432(9) Uani 1 1 d . . . . . C27 C 0.8603(3) 0.4237(2) 0.4833(3) 0.0471(10) Uani 1 1 d . . . . . C10 C 0.4448(4) 0.5308(2) 0.1844(3) 0.0492(10) Uani 1 1 d . . . . . C17 C 0.5998(4) 0.2317(3) 0.4781(3) 0.0522(10) Uani 1 1 d . . . . . C26 C 0.8566(3) 0.3726(2) 0.5554(3) 0.0494(10) Uani 1 1 d . . . . . C2 C 0.7521(4) 0.7736(2) 0.5244(3) 0.0515(10) Uani 1 1 d . . . . . C16 C 0.5753(3) 0.2951(2) 0.4220(3) 0.0412(9) Uani 1 1 d . . . . . C20 C 0.6663(4) 0.2278(3) 0.3377(3) 0.0580(12) Uani 1 1 d . . . . . C21 C 0.6109(4) 0.2922(2) 0.3521(3) 0.0504(10) Uani 1 1 d . . . . . C28 C 0.9315(4) 0.4082(3) 0.4380(3) 0.0649(13) Uani 1 1 d . . . . . H28 H 0.980438 0.364501 0.454017 0.078 Uiso 1 1 calc R U . . . C1 C 0.7947(4) 0.7012(3) 0.5809(3) 0.0539(11) Uani 1 1 d . . . . . C18 C 0.6580(4) 0.1678(3) 0.4662(3) 0.0608(12) Uani 1 1 d . . . . . C31 C 0.7947(4) 0.5340(3) 0.3978(3) 0.0558(11) Uani 1 1 d . . . . . H31 H 0.747942 0.578888 0.383866 0.067 Uiso 1 1 calc R U . . . C14 C 0.5247(4) 0.6523(3) 0.2422(3) 0.0557(11) Uani 1 1 d . . . . . C7 C 0.6905(4) 0.8308(3) 0.5457(3) 0.0619(13) Uani 1 1 d . . . . . C22 C 0.7969(4) 0.3541(3) 0.6701(3) 0.0686(14) Uani 1 1 d . . . . . H22 H 0.760055 0.373870 0.706245 0.082 Uiso 1 1 calc R U . . . C25 C 0.9046(4) 0.2983(3) 0.5711(4) 0.0673(13) Uani 1 1 d . . . . . H25 H 0.943178 0.279558 0.535743 0.081 Uiso 1 1 calc R U . . . C29 C 0.9292(5) 0.4568(3) 0.3708(4) 0.0720(15) Uani 1 1 d . . . . . H29 H 0.975685 0.446354 0.338944 0.086 Uiso 1 1 calc R U . . . C19 C 0.6907(4) 0.1667(3) 0.3959(3) 0.0606(12) Uani 1 1 d . . . . . C30 C 0.8606(4) 0.5201(3) 0.3492(3) 0.0676(14) Uani 1 1 d . . . . . H30 H 0.857832 0.554049 0.302099 0.081 Uiso 1 1 calc R U . . . C3 C 0.7679(4) 0.7849(3) 0.4457(3) 0.0586(12) Uani 1 1 d . . . . . C11 C 0.4490(4) 0.5495(3) 0.1026(3) 0.0621(12) Uani 1 1 d . . . . . C24 C 0.8966(5) 0.2522(3) 0.6373(4) 0.0806(16) Uani 1 1 d . . . . . H24 H 0.928739 0.201317 0.647477 0.097 Uiso 1 1 calc R U . . . C13 C 0.5298(4) 0.6712(3) 0.1607(4) 0.0653(14) Uani 1 1 d . . . . . C23 C 0.8419(5) 0.2799(3) 0.6887(4) 0.0800(16) Uani 1 1 d . . . . . H23 H 0.835219 0.249259 0.735212 0.096 Uiso 1 1 calc R U . . . C4 C 0.7277(5) 0.8499(3) 0.3922(4) 0.0719(14) Uani 1 1 d . . . . . C6 C 0.6470(5) 0.8942(3) 0.4919(4) 0.0749(15) Uani 1 1 d . . . . . C5 C 0.6652(5) 0.9037(3) 0.4153(4) 0.0756(15) Uani 1 1 d . . . . . C12 C 0.4927(4) 0.6195(4) 0.0923(4) 0.0688(14) Uani 1 1 d . . . . . C32 C 0.8416(6) 0.5418(4) 0.7881(4) 0.105(2) Uani 1 1 d D . . . . H32A H 0.802312 0.493424 0.790806 0.157 Uiso 1 1 calc R U . . . H32B H 0.815843 0.584539 0.815760 0.157 Uiso 1 1 calc R U . . . H32C H 0.921995 0.534339 0.820066 0.157 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 Tb1 0.03565(11) 0.03660(11) 0.03872(12) -0.00123(7) 0.01734(9) 0.00248(7) O4 0.0439(15) 0.0529(16) 0.0419(15) 0.0046(12) 0.0207(13) -0.0020(13) F6 0.090(2) 0.0565(16) 0.0725(18) -0.0078(13) 0.0413(17) -0.0109(14) O1 0.0589(18) 0.0466(16) 0.0590(18) -0.0099(14) 0.0321(15) -0.0116(14) O3 0.0435(16) 0.0553(17) 0.0415(15) 0.0068(13) 0.0121(13) 0.0007(13) F11 0.103(2) 0.0782(19) 0.0786(19) 0.0141(16) 0.0606(18) 0.0150(17) F15 0.098(2) 0.0722(18) 0.0685(18) 0.0192(15) 0.0476(17) 0.0217(16) O5 0.073(2) 0.0414(16) 0.0551(18) -0.0126(14) 0.0230(16) -0.0088(15) O6 0.0466(17) 0.0500(17) 0.074(2) -0.0078(15) 0.0292(15) 0.0076(14) F1 0.106(2) 0.0678(18) 0.090(2) 0.0003(16) 0.0669(19) 0.0100(17) F10 0.091(2) 0.0562(16) 0.083(2) 0.0035(15) 0.0190(17) -0.0206(15) O7 0.0567(18) 0.065(2) 0.0443(17) -0.0011(15) 0.0111(14) -0.0076(16) F7 0.111(3) 0.129(3) 0.0602(19) -0.0184(19) 0.0444(19) 0.005(2) F5 0.127(3) 0.080(2) 0.102(2) -0.0200(18) 0.077(2) -0.004(2) F13 0.099(2) 0.0631(18) 0.123(3) -0.0112(18) 0.057(2) 0.0282(17) F14 0.113(3) 0.106(2) 0.082(2) -0.0084(18) 0.068(2) 0.022(2) F12 0.131(3) 0.0626(19) 0.115(3) 0.0341(19) 0.063(2) 0.0330(19) F9 0.095(2) 0.085(2) 0.135(3) 0.051(2) 0.057(2) -0.0080(19) N2 0.0452(19) 0.053(2) 0.048(2) -0.0047(16) 0.0249(17) 0.0053(16) O2 0.095(3) 0.065(2) 0.058(2) -0.0094(17) 0.013(2) -0.024(2) F2 0.172(4) 0.095(2) 0.089(2) 0.022(2) 0.072(3) 0.012(3) F8 0.107(3) 0.140(3) 0.079(2) 0.050(2) 0.063(2) 0.033(2) F4 0.126(3) 0.073(2) 0.167(4) -0.012(2) 0.076(3) 0.025(2) N1 0.053(2) 0.057(2) 0.052(2) 0.0039(18) 0.0196(18) 0.0171(18) F3 0.129(3) 0.069(2) 0.123(3) 0.023(2) 0.029(3) 0.017(2) C15 0.057(3) 0.036(2) 0.041(2) -0.0025(17) 0.0259(19) 0.0015(19) C8 0.046(2) 0.040(2) 0.043(2) 0.0052(17) 0.021(2) 0.0064(18) C9 0.039(2) 0.045(2) 0.048(2) 0.0098(18) 0.0186(18) 0.0035(18) C27 0.041(2) 0.048(2) 0.052(2) -0.018(2) 0.0178(19) 0.0003(19) C10 0.051(2) 0.052(2) 0.050(2) 0.006(2) 0.025(2) 0.004(2) C17 0.057(3) 0.053(3) 0.054(3) 0.001(2) 0.029(2) 0.004(2) C26 0.041(2) 0.047(2) 0.056(3) -0.012(2) 0.0134(19) 0.0076(19) C2 0.054(2) 0.044(2) 0.062(3) -0.012(2) 0.028(2) -0.011(2) C16 0.039(2) 0.040(2) 0.046(2) -0.0077(17) 0.0172(18) -0.0019(17) C20 0.057(3) 0.068(3) 0.059(3) -0.009(2) 0.033(2) 0.006(2) C21 0.056(3) 0.046(2) 0.055(3) 0.001(2) 0.026(2) 0.005(2) C28 0.057(3) 0.072(3) 0.074(3) -0.019(3) 0.034(3) 0.010(2) C1 0.052(3) 0.053(3) 0.063(3) -0.008(2) 0.028(2) -0.013(2) C18 0.066(3) 0.042(2) 0.075(3) 0.008(2) 0.028(3) 0.010(2) C31 0.055(3) 0.064(3) 0.057(3) -0.001(2) 0.032(2) 0.004(2) C14 0.045(2) 0.053(3) 0.063(3) 0.011(2) 0.015(2) -0.002(2) C7 0.067(3) 0.055(3) 0.072(3) -0.018(2) 0.036(3) -0.013(2) C22 0.083(4) 0.068(3) 0.057(3) 0.014(2) 0.029(3) 0.026(3) C25 0.063(3) 0.060(3) 0.077(3) -0.004(3) 0.024(3) 0.021(2) C29 0.071(3) 0.090(4) 0.073(4) -0.022(3) 0.049(3) -0.004(3) C19 0.058(3) 0.051(3) 0.076(3) -0.011(2) 0.028(3) 0.013(2) C30 0.074(3) 0.084(4) 0.059(3) -0.007(3) 0.041(3) -0.005(3) C3 0.064(3) 0.049(3) 0.068(3) -0.007(2) 0.031(3) -0.006(2) C11 0.060(3) 0.080(3) 0.054(3) 0.005(3) 0.030(2) 0.013(3) C24 0.086(4) 0.055(3) 0.088(4) 0.008(3) 0.019(3) 0.027(3) C13 0.053(3) 0.067(3) 0.081(4) 0.034(3) 0.031(3) 0.003(2) C23 0.094(4) 0.067(3) 0.070(3) 0.020(3) 0.021(3) 0.027(3) C4 0.092(4) 0.059(3) 0.068(3) -0.003(3) 0.035(3) -0.007(3) C6 0.070(3) 0.050(3) 0.109(5) -0.014(3) 0.038(3) 0.003(3) C5 0.079(4) 0.053(3) 0.086(4) 0.002(3) 0.021(3) -0.003(3) C12 0.059(3) 0.096(4) 0.064(3) 0.028(3) 0.038(3) 0.015(3) C32 0.095(5) 0.159(7) 0.046(3) -0.005(4) 0.011(3) -0.041(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Tb Tb -0.1723 4.1537 '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 Tb1 O3 124.50(9) 3_666 . ? O4 Tb1 O6 77.72(10) 3_666 3_666 ? O4 Tb1 O7 77.35(10) 3_666 . ? O4 Tb1 N2 139.77(10) 3_666 . ? O4 Tb1 N1 78.70(10) 3_666 . ? O1 Tb1 O4 139.82(10) . 3_666 ? O1 Tb1 O3 76.90(10) . . ? O1 Tb1 O6 73.46(10) . 3_666 ? O1 Tb1 O7 70.36(10) . . ? O1 Tb1 N2 72.42(10) . . ? O1 Tb1 N1 114.42(11) . . ? O3 Tb1 O6 79.55(10) . 3_666 ? O3 Tb1 O7 144.94(11) . . ? O3 Tb1 N2 77.91(10) . . ? O3 Tb1 N1 131.10(11) . . ? O5 Tb1 O4 76.22(10) . 3_666 ? O5 Tb1 O1 143.03(10) . . ? O5 Tb1 O3 72.55(10) . . ? O5 Tb1 O6 119.65(10) . 3_666 ? O5 Tb1 O7 142.52(11) . . ? O5 Tb1 N2 81.17(11) . . ? O5 Tb1 N1 73.39(12) . . ? O6 Tb1 N2 142.44(11) 3_666 . ? O6 Tb1 N1 148.84(11) 3_666 . ? O7 Tb1 O6 79.43(11) . 3_666 ? O7 Tb1 N2 103.16(11) . . ? O7 Tb1 N1 75.74(11) . . ? N2 Tb1 N1 63.02(11) . . ? C8 O4 Tb1 138.8(3) . 3_666 ? C1 O1 Tb1 131.4(3) . . ? C8 O3 Tb1 142.9(3) . . ? C15 O5 Tb1 178.4(3) . . ? C15 O6 Tb1 114.6(2) . 3_666 ? Tb1 O7 H7 112.6(14) . . ? C32 O7 Tb1 136.0(3) . . ? C32 O7 H7 106.8(15) . . ? C27 N2 Tb1 122.4(3) . . ? C27 N2 C31 118.2(4) . . ? C31 N2 Tb1 119.2(3) . . ? C26 N1 Tb1 120.1(3) . . ? C22 N1 Tb1 122.0(3) . . ? C22 N1 C26 116.9(4) . . ? O5 C15 C16 117.2(4) . . ? O6 C15 O5 125.2(4) . . ? O6 C15 C16 117.6(3) . . ? O4 C8 C9 115.7(4) . . ? O3 C8 O4 127.9(4) . . ? O3 C8 C9 116.4(3) . . ? C10 C9 C8 122.1(4) . . ? C10 C9 C14 116.6(4) . . ? C14 C9 C8 121.4(4) . . ? N2 C27 C26 116.9(3) . . ? N2 C27 C28 121.0(4) . . ? C28 C27 C26 122.1(4) . . ? F6 C10 C9 120.9(4) . . ? F6 C10 C11 116.8(4) . . ? C9 C10 C11 122.2(4) . . ? F11 C17 C16 119.4(4) . . ? F11 C17 C18 118.6(4) . . ? C16 C17 C18 122.0(4) . . ? N1 C26 C27 116.7(4) . . ? N1 C26 C25 120.9(4) . . ? C25 C26 C27 122.4(4) . . ? C7 C2 C1 122.3(4) . . ? C3 C2 C1 121.8(4) . . ? C3 C2 C7 115.8(4) . . ? C17 C16 C15 122.1(3) . . ? C17 C16 C21 117.0(4) . . ? C21 C16 C15 120.8(4) . . ? F14 C20 C21 120.9(4) . . ? F14 C20 C19 119.8(4) . . ? C19 C20 C21 119.3(4) . . ? F15 C21 C16 119.4(4) . . ? F15 C21 C20 118.8(4) . . ? C20 C21 C16 121.7(4) . . ? C27 C28 H28 120.4 . . ? C29 C28 C27 119.2(5) . . ? C29 C28 H28 120.4 . . ? O1 C1 C2 115.8(4) . . ? O2 C1 O1 126.2(4) . . ? O2 C1 C2 118.0(4) . . ? F12 C18 C17 120.5(4) . . ? F12 C18 C19 120.2(4) . . ? C19 C18 C17 119.3(4) . . ? N2 C31 H31 118.4 . . ? N2 C31 C30 123.1(4) . . ? C30 C31 H31 118.4 . . ? F10 C14 C9 120.2(4) . . ? F10 C14 C13 118.4(4) . . ? C9 C14 C13 121.4(5) . . ? F5 C7 C2 119.8(5) . . ? F5 C7 C6 118.1(5) . . ? C6 C7 C2 122.1(5) . . ? N1 C22 H22 117.5 . . ? N1 C22 C23 125.1(5) . . ? C23 C22 H22 117.5 . . ? C26 C25 H25 119.8 . . ? C24 C25 C26 120.4(5) . . ? C24 C25 H25 119.8 . . ? C28 C29 H29 119.9 . . ? C30 C29 C28 120.3(4) . . ? C30 C29 H29 119.9 . . ? F13 C19 C20 119.1(4) . . ? F13 C19 C18 120.2(4) . . ? C20 C19 C18 120.6(4) . . ? C31 C30 H30 120.9 . . ? C29 C30 C31 118.2(5) . . ? C29 C30 H30 120.9 . . ? F1 C3 C2 120.1(4) . . ? F1 C3 C4 117.2(4) . . ? C4 C3 C2 122.7(4) . . ? F7 C11 C10 120.2(5) . . ? F7 C11 C12 120.4(5) . . ? C12 C11 C10 119.4(5) . . ? C25 C24 H24 120.2 . . ? C25 C24 C23 119.6(5) . . ? C23 C24 H24 120.2 . . ? F9 C13 C14 119.8(5) . . ? F9 C13 C12 120.1(5) . . ? C12 C13 C14 120.1(4) . . ? C22 C23 H23 121.4 . . ? C24 C23 C22 117.2(5) . . ? C24 C23 H23 121.4 . . ? F2 C4 C3 121.2(5) . . ? F2 C4 C5 119.8(5) . . ? C5 C4 C3 119.1(5) . . ? F4 C6 C7 119.2(6) . . ? F4 C6 C5 120.5(5) . . ? C5 C6 C7 120.3(5) . . ? F3 C5 C4 120.5(6) . . ? F3 C5 C6 119.6(5) . . ? C6 C5 C4 119.9(5) . . ? F8 C12 C11 120.6(5) . . ? F8 C12 C13 119.2(5) . . ? C13 C12 C11 120.3(4) . . ? 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 Tb1 O4 2.353(3) 3_666 ? Tb1 O1 2.328(3) . ? Tb1 O3 2.355(3) . ? Tb1 O5 2.314(3) . ? Tb1 O6 2.430(3) 3_666 ? Tb1 O7 2.426(3) . ? Tb1 N2 2.558(3) . ? Tb1 N1 2.606(3) . ? O4 C8 1.258(5) . ? F6 C10 1.337(5) . ? O1 C1 1.263(5) . ? O3 C8 1.238(5) . ? F11 C17 1.345(5) . ? F15 C21 1.339(5) . ? O5 C15 1.243(5) . ? O6 C15 1.241(5) . ? F1 C3 1.341(5) . ? F10 C14 1.333(5) . ? O7 H7 0.859(10) . ? O7 C32 1.424(6) . ? F7 C11 1.341(6) . ? F5 C7 1.349(5) . ? F13 C19 1.351(5) . ? F14 C20 1.341(5) . ? F12 C18 1.343(5) . ? F9 C13 1.345(5) . ? N2 C27 1.341(5) . ? N2 C31 1.343(6) . ? O2 C1 1.233(5) . ? F2 C4 1.328(6) . ? F8 C12 1.345(5) . ? F4 C6 1.353(6) . ? N1 C26 1.354(5) . ? N1 C22 1.344(6) . ? F3 C5 1.339(6) . ? C15 C16 1.511(5) . ? C8 C9 1.526(5) . ? C9 C10 1.377(6) . ? C9 C14 1.385(6) . ? C27 C26 1.476(6) . ? C27 C28 1.409(6) . ? C10 C11 1.391(6) . ? C17 C16 1.374(6) . ? C17 C18 1.382(6) . ? C26 C25 1.393(6) . ? C2 C1 1.514(6) . ? C2 C7 1.387(6) . ? C2 C3 1.385(6) . ? C16 C21 1.382(5) . ? C20 C21 1.382(6) . ? C20 C19 1.363(7) . ? C28 H28 0.9500 . ? C28 C29 1.364(7) . ? C18 C19 1.363(7) . ? C31 H31 0.9500 . ? C31 C30 1.389(6) . ? C14 C13 1.390(6) . ? C7 C6 1.372(7) . ? C22 H22 0.9500 . ? C22 C23 1.379(7) . ? C25 H25 0.9500 . ? C25 C24 1.370(8) . ? C29 H29 0.9500 . ? C29 C30 1.358(7) . ? C30 H30 0.9500 . ? C3 C4 1.384(7) . ? C11 C12 1.359(7) . ? C24 H24 0.9500 . ? C24 C23 1.371(8) . ? C13 C12 1.358(7) . ? C23 H23 0.9500 . ? C4 C5 1.369(8) . ? C6 C5 1.363(8) . ? 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 Tb1 O4 C8 O3 -4.1(7) 3_666 . . . ? Tb1 O4 C8 C9 175.6(2) 3_666 . . . ? Tb1 O1 C1 O2 58.3(6) . . . . ? Tb1 O1 C1 C2 -121.5(4) . . . . ? Tb1 O3 C8 O4 32.7(7) . . . . ? Tb1 O3 C8 C9 -146.9(3) . . . . ? Tb1 O6 C15 O5 -4.8(5) 3_666 . . . ? Tb1 O6 C15 C16 174.3(2) 3_666 . . . ? Tb1 N2 C27 C26 5.4(5) . . . . ? Tb1 N2 C27 C28 -173.3(3) . . . . ? Tb1 N2 C31 C30 175.5(4) . . . . ? Tb1 N1 C26 C27 10.7(5) . . . . ? Tb1 N1 C26 C25 -167.6(3) . . . . ? Tb1 N1 C22 C23 166.8(4) . . . . ? O4 C8 C9 C10 -46.5(5) . . . . ? O4 C8 C9 C14 134.9(4) . . . . ? F6 C10 C11 F7 2.8(6) . . . . ? F6 C10 C11 C12 -177.6(4) . . . . ? O3 C8 C9 C10 133.2(4) . . . . ? O3 C8 C9 C14 -45.4(5) . . . . ? F11 C17 C16 C15 0.4(6) . . . . ? F11 C17 C16 C21 179.6(4) . . . . ? F11 C17 C18 F12 -1.2(7) . . . . ? F11 C17 C18 C19 179.7(4) . . . . ? O5 C15 C16 C17 96.1(5) . . . . ? O5 C15 C16 C21 -83.2(5) . . . . ? O6 C15 C16 C17 -83.1(5) . . . . ? O6 C15 C16 C21 97.7(5) . . . . ? F1 C3 C4 F2 0.6(8) . . . . ? F1 C3 C4 C5 179.7(5) . . . . ? F10 C14 C13 F9 -0.4(7) . . . . ? F10 C14 C13 C12 -179.2(4) . . . . ? F7 C11 C12 F8 -0.1(7) . . . . ? F7 C11 C12 C13 178.3(4) . . . . ? F5 C7 C6 F4 -0.6(7) . . . . ? F5 C7 C6 C5 -179.4(5) . . . . ? F14 C20 C21 F15 -2.6(7) . . . . ? F14 C20 C21 C16 176.3(4) . . . . ? F14 C20 C19 F13 2.5(7) . . . . ? F14 C20 C19 C18 -177.0(5) . . . . ? F12 C18 C19 F13 1.3(7) . . . . ? F12 C18 C19 C20 -179.3(5) . . . . ? F9 C13 C12 F8 0.6(7) . . . . ? F9 C13 C12 C11 -177.9(4) . . . . ? N2 C27 C26 N1 -10.5(6) . . . . ? N2 C27 C26 C25 167.7(4) . . . . ? N2 C27 C28 C29 -2.6(7) . . . . ? N2 C31 C30 C29 -1.4(8) . . . . ? F2 C4 C5 F3 0.5(8) . . . . ? F2 C4 C5 C6 -178.4(5) . . . . ? F4 C6 C5 F3 1.9(8) . . . . ? F4 C6 C5 C4 -179.1(5) . . . . ? N1 C26 C25 C24 -0.1(7) . . . . ? N1 C22 C23 C24 1.1(9) . . . . ? C15 C16 C21 F15 -0.4(6) . . . . ? C15 C16 C21 C20 -179.2(4) . . . . ? C8 C9 C10 F6 0.0(6) . . . . ? C8 C9 C10 C11 -178.0(4) . . . . ? C8 C9 C14 F10 -2.8(6) . . . . ? C8 C9 C14 C13 177.5(4) . . . . ? C9 C10 C11 F7 -179.1(4) . . . . ? C9 C10 C11 C12 0.5(7) . . . . ? C9 C14 C13 F9 179.2(4) . . . . ? C9 C14 C13 C12 0.4(7) . . . . ? C27 N2 C31 C30 0.1(7) . . . . ? C27 C26 C25 C24 -178.3(5) . . . . ? C27 C28 C29 C30 1.3(8) . . . . ? C10 C9 C14 F10 178.5(4) . . . . ? C10 C9 C14 C13 -1.2(6) . . . . ? C10 C11 C12 F8 -179.8(4) . . . . ? C10 C11 C12 C13 -1.3(7) . . . . ? C17 C16 C21 F15 -179.6(4) . . . . ? C17 C16 C21 C20 1.5(6) . . . . ? C17 C18 C19 F13 -179.7(4) . . . . ? C17 C18 C19 C20 -0.2(8) . . . . ? C26 N1 C22 C23 -1.9(8) . . . . ? C26 C27 C28 C29 178.6(4) . . . . ? C26 C25 C24 C23 -0.7(9) . . . . ? C2 C7 C6 F4 177.6(4) . . . . ? C2 C7 C6 C5 -1.2(8) . . . . ? C2 C3 C4 F2 177.8(5) . . . . ? C2 C3 C4 C5 -3.1(8) . . . . ? C16 C17 C18 F12 178.0(4) . . . . ? C16 C17 C18 C19 -1.0(7) . . . . ? C21 C20 C19 F13 -178.5(4) . . . . ? C21 C20 C19 C18 2.0(7) . . . . ? C28 C27 C26 N1 168.2(4) . . . . ? C28 C27 C26 C25 -13.5(6) . . . . ? C28 C29 C30 C31 0.7(8) . . . . ? C1 C2 C7 F5 1.7(7) . . . . ? C1 C2 C7 C6 -176.4(4) . . . . ? C1 C2 C3 F1 -4.3(7) . . . . ? C1 C2 C3 C4 178.6(4) . . . . ? C18 C17 C16 C15 -178.9(4) . . . . ? C18 C17 C16 C21 0.4(7) . . . . ? C31 N2 C27 C26 -179.3(4) . . . . ? C31 N2 C27 C28 1.9(6) . . . . ? C14 C9 C10 F6 178.7(4) . . . . ? C14 C9 C10 C11 0.7(6) . . . . ? C14 C13 C12 F8 179.4(4) . . . . ? C14 C13 C12 C11 0.9(7) . . . . ? C7 C2 C1 O1 130.4(4) . . . . ? C7 C2 C1 O2 -49.4(6) . . . . ? C7 C2 C3 F1 178.7(4) . . . . ? C7 C2 C3 C4 1.5(7) . . . . ? C7 C6 C5 F3 -179.3(5) . . . . ? C7 C6 C5 C4 -0.4(8) . . . . ? C22 N1 C26 C27 179.6(4) . . . . ? C22 N1 C26 C25 1.3(6) . . . . ? C25 C24 C23 C22 0.2(9) . . . . ? C19 C20 C21 F15 178.4(4) . . . . ? C19 C20 C21 C16 -2.7(7) . . . . ? C3 C2 C1 O1 -46.4(6) . . . . ? C3 C2 C1 O2 133.8(5) . . . . ? C3 C2 C7 F5 178.7(4) . . . . ? C3 C2 C7 C6 0.6(7) . . . . ? C3 C4 C5 F3 -178.6(5) . . . . ? C3 C4 C5 C6 2.4(8) . . . . ?