#------------------------------------------------------------------------------ #$Date: 2021-05-05 10:59:25 +0300 (Wed, 05 May 2021) $ #$Revision: 264854 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128007.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_7128007 loop_ _publ_author_name 'Jia, Kexin' 'Meng, Xixi' 'Wang, Mengmeng' 'Gou, Xiaoshuang' 'Wang, Yu-Xia' 'Xu, Na' 'Shi, Wei' 'Cheng, Peng' _publ_section_title ; Enhancing the energy barrier and hysteresis temperature in two benchtop-stable Ho(iii) single-ion magnets. ; _journal_issue 29 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 3607 _journal_page_last 3610 _journal_paper_doi 10.1039/d1cc00582k _journal_volume 57 _journal_year 2021 _chemical_formula_moiety 'C24 H60 Br3 Ho N6 O8 P2' _chemical_formula_sum 'C24 H60 Br3 Ho N6 O8 P2' _chemical_formula_weight 1027.38 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2021-01-29 deposited with the CCDC. 2021-03-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.0871(3) _cell_length_b 26.8701(8) _cell_length_c 30.9089(8) _cell_measurement_reflns_used 8028 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.2320 _cell_measurement_theta_min 2.2400 _cell_volume 8377.6(4) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'XtaLAB Mini II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_unetI/netI 0.0572 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 34768 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.026 _diffrn_reflns_theta_min 2.009 _exptl_absorpt_coefficient_mu 4.871 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56647 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour pinkish _exptl_crystal_density_diffrn 1.629 _exptl_crystal_description block _exptl_crystal_F_000 4096 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.755 _refine_diff_density_min -0.781 _refine_diff_density_rms 0.105 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 412 _refine_ls_number_reflns 7375 _refine_ls_number_restraints 55 _refine_ls_restrained_S_all 1.059 _refine_ls_R_factor_all 0.0822 _refine_ls_R_factor_gt 0.0416 _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^)+(0.0378P)^2^+9.3087P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0816 _refine_ls_wR_factor_ref 0.0929 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4866 _reflns_number_total 7375 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1cc00582k2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 7128006--7128007.cif.' _cod_database_code 7128007 _shelx_shelxl_version_number 2017/1 _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_min 0.246 _shelx_estimated_absorpt_t_max 0.909 _shelx_res_file ; TITL c20201101a_a.res in Pbca c20201101a.res created by SHELXL-2017/1 at 10:17:27 on 02-Nov-2020 REM Old TITL C20201101A in Pbca REM SHELXT solution in Pbca REM R1 0.168, Rweak 0.008, Alpha 0.044, Orientation as input REM Formula found by SHELXT: C20 N8 O5 P4 Br3 Ho CELL 0.71073 10.0871 26.8701 30.9089 90 90 90 ZERR 8 0.0003 0.0008 0.0008 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Br Ho N O P UNIT 192 480 24 8 48 64 16 DELU 0.001 0.002 C6 C7 SIMU 0.01 0.02 3.8 C4 C3 N5 ISOR 0.01 0.02 C18 C7 C3 C9 C2 C16 L.S. 10 PLAN 40 SIZE 0.02 0.1 0.4 TEMP 19.85 BOND $H list 4 fmap 2 acta OMIT 0 2 1 REM REM REM WGHT 0.037800 9.308701 FVAR 0.11065 HO1 4 0.603957 0.738292 0.373486 11.00000 0.04156 0.03422 = 0.03255 -0.00130 -0.00035 0.00079 P1 7 0.738328 0.865622 0.369459 11.00000 0.04612 0.03626 = 0.05277 0.00083 -0.00115 -0.00369 P2 7 0.468735 0.611319 0.377513 11.00000 0.04815 0.04029 = 0.06583 -0.00448 0.00421 -0.00521 O1 6 0.695868 0.812219 0.371184 11.00000 0.05859 0.03591 = 0.05655 0.00063 -0.00052 -0.00739 O2 6 0.509059 0.664660 0.374688 11.00000 0.05580 0.03413 = 0.06783 -0.00616 0.00822 -0.00627 O3 6 0.406119 0.773759 0.397814 11.00000 0.06145 0.09025 = 0.03808 -0.00362 -0.00328 0.03216 O4 6 0.479178 0.759448 0.312033 11.00000 0.05648 0.06913 = 0.04301 0.00341 -0.00126 0.01898 AFIX 7 H4A 2 0.529026 0.776340 0.293514 11.00000 -1.50000 H4B 2 0.415234 0.781287 0.318143 11.00000 -1.50000 AFIX 0 O5 6 0.721433 0.710701 0.312219 11.00000 0.05100 0.07763 = 0.03843 -0.00354 0.00032 0.01187 AFIX 7 H5A 2 0.805162 0.716523 0.315478 11.00000 -1.50000 H5B 2 0.699897 0.728709 0.290079 11.00000 -1.50000 AFIX 0 O6 6 0.805247 0.703661 0.397456 11.00000 0.05642 0.08230 = 0.03648 -0.00675 -0.00554 0.01493 AFIX 7 H6A 2 0.836773 0.721251 0.417917 11.00000 -1.50000 H6B 2 0.862610 0.706097 0.377252 11.00000 -1.50000 AFIX 0 O7 6 0.607660 0.741860 0.450157 11.00000 0.05527 0.08450 = 0.04111 0.00759 0.00290 0.01438 AFIX 7 H7A 2 0.673423 0.725201 0.459577 11.00000 -1.50000 H7B 2 0.540073 0.726608 0.460027 11.00000 -1.50000 AFIX 0 N1 5 0.854693 0.872455 0.404759 11.00000 0.05982 0.04931 = 0.09380 0.00043 -0.03159 -0.00675 N2 5 0.627281 0.907118 0.382277 11.00000 0.04967 0.04946 = 0.04774 -0.00119 -0.00090 0.00414 N3 5 0.778692 0.878950 0.319722 11.00000 0.07918 0.03797 = 0.05763 0.00382 0.01936 0.00635 N4 5 0.352929 0.607946 0.413253 11.00000 0.07294 0.05450 = 0.12189 0.00071 0.04423 -0.01352 N5 5 0.427750 0.592564 0.329545 11.00000 0.12078 0.05109 = 0.09450 -0.02180 -0.04268 -0.00592 N6 5 0.582583 0.571979 0.392870 11.00000 0.06414 0.04736 = 0.07079 0.00212 -0.00143 0.00938 C1 1 0.371740 0.625311 0.296948 11.00000 0.09163 0.08586 = 0.06445 -0.00906 -0.01035 -0.00881 AFIX 23 H1A 2 0.441383 0.642508 0.281302 11.00000 -1.20000 H1B 2 0.313954 0.649826 0.310178 11.00000 -1.20000 AFIX 0 C2 1 0.294466 0.591877 0.267033 11.00000 0.11375 0.11517 = 0.09724 -0.01159 -0.01571 0.00282 AFIX 23 H2A 2 0.199918 0.596381 0.271211 11.00000 -1.20000 H2B 2 0.315914 0.599014 0.237076 11.00000 -1.20000 AFIX 0 C3 1 0.332164 0.543570 0.277861 11.00000 0.18431 0.11174 = 0.14966 -0.03097 -0.06903 -0.00969 AFIX 23 H3C 2 0.387840 0.530313 0.255016 11.00000 -1.20000 H3D 2 0.253584 0.522870 0.279704 11.00000 -1.20000 AFIX 0 C4 1 0.402021 0.540885 0.317709 11.00000 0.18554 0.08666 = 0.13904 -0.02477 -0.07029 -0.00182 AFIX 23 H4C 2 0.484415 0.522705 0.314235 11.00000 -1.20000 H4D 2 0.348829 0.524519 0.339643 11.00000 -1.20000 AFIX 0 C5 1 0.698477 0.564079 0.364843 11.00000 0.06496 0.07034 = 0.13447 -0.01319 0.01853 0.01429 AFIX 23 H5C 2 0.680306 0.538611 0.343407 11.00000 -1.20000 H5D 2 0.722532 0.594623 0.350072 11.00000 -1.20000 AFIX 0 C6 1 0.804624 0.548199 0.394078 11.00000 0.08408 0.13204 = 0.19114 0.07259 0.00818 0.02212 AFIX 23 H6C 2 0.816688 0.512455 0.392134 11.00000 -1.20000 H6D 2 0.887274 0.564194 0.386077 11.00000 -1.20000 AFIX 0 C7 1 0.769417 0.561547 0.436553 11.00000 0.13845 0.14711 = 0.19816 -0.03462 -0.07971 0.03432 AFIX 23 H7C 2 0.816257 0.591548 0.444978 11.00000 -1.20000 H7D 2 0.793961 0.535149 0.456404 11.00000 -1.20000 AFIX 0 C8 1 0.624654 0.570152 0.438568 11.00000 0.15398 0.10645 = 0.10256 0.00562 -0.02099 0.02392 AFIX 23 H8A 2 0.580571 0.543246 0.453760 11.00000 -1.20000 H8B 2 0.604962 0.601270 0.453121 11.00000 -1.20000 AFIX 0 C9 1 0.281646 0.561901 0.423817 11.00000 0.15854 0.12856 = 0.20683 0.00101 0.07544 -0.04515 AFIX 23 H9A 2 0.251539 0.545863 0.397474 11.00000 -1.20000 H9B 2 0.340117 0.539126 0.438940 11.00000 -1.20000 AFIX 0 C10 1 0.173944 0.573633 0.449761 11.00000 0.11608 0.17481 = 0.15776 -0.02471 0.07668 -0.05940 AFIX 23 H10A 2 0.182460 0.557178 0.477554 11.00000 -1.20000 H10B 2 0.092774 0.562194 0.436187 11.00000 -1.20000 AFIX 0 C11 1 0.168663 0.626558 0.455830 11.00000 0.09894 0.15845 = 0.15602 0.01611 0.06899 0.02152 AFIX 23 H11A 2 0.180749 0.634633 0.486162 11.00000 -1.20000 H11B 2 0.083159 0.639257 0.446647 11.00000 -1.20000 AFIX 0 C12 1 0.277379 0.649683 0.429280 11.00000 0.08954 0.09675 = 0.09355 -0.00076 0.03751 0.02675 AFIX 23 H12A 2 0.240852 0.668946 0.405566 11.00000 -1.20000 H12B 2 0.332292 0.671243 0.446955 11.00000 -1.20000 AFIX 0 C13 1 0.924733 0.832354 0.426639 11.00000 0.08604 0.07835 = 0.08119 0.01247 -0.02329 0.00229 AFIX 23 H13A 2 0.960281 0.808795 0.405883 11.00000 -1.20000 H13B 2 0.866181 0.814839 0.446334 11.00000 -1.20000 AFIX 0 C14 1 1.033949 0.857662 0.450841 11.00000 0.09813 0.12310 = 0.13241 -0.01853 -0.06978 0.01874 AFIX 23 H14A 2 1.018833 0.855032 0.481749 11.00000 -1.20000 H14B 2 1.118285 0.842114 0.444159 11.00000 -1.20000 AFIX 0 C15 1 1.035796 0.908711 0.438103 11.00000 0.09653 0.11828 = 0.15130 0.02102 -0.05997 -0.03411 AFIX 23 H15A 2 1.025008 0.929762 0.463352 11.00000 -1.20000 H15B 2 1.120395 0.916558 0.424834 11.00000 -1.20000 AFIX 0 C16 1 0.932143 0.918009 0.408356 11.00000 0.12747 0.10021 = 0.16483 0.01322 -0.06623 -0.03399 AFIX 23 H16A 2 0.968304 0.927134 0.380379 11.00000 -1.20000 H16B 2 0.876769 0.945074 0.418587 11.00000 -1.20000 AFIX 0 C17 1 0.802144 0.929147 0.302920 11.00000 0.21923 0.04974 = 0.10664 0.01389 0.07316 -0.00251 AFIX 23 H17A 2 0.719353 0.944794 0.294565 11.00000 -1.20000 H17B 2 0.845407 0.949745 0.324482 11.00000 -1.20000 AFIX 0 C18 1 0.885830 0.922223 0.266233 11.00000 0.17743 0.10635 = 0.14610 0.01002 0.08705 0.00472 AFIX 23 H18A 2 0.838781 0.932688 0.240419 11.00000 -1.20000 H18B 2 0.963579 0.943182 0.269241 11.00000 -1.20000 AFIX 0 C19 1 0.926120 0.872910 0.261222 11.00000 0.09465 0.09521 = 0.07496 0.01778 0.02363 0.02496 AFIX 23 H19A 2 1.019535 0.869448 0.268034 11.00000 -1.20000 H19B 2 0.911759 0.861925 0.231697 11.00000 -1.20000 AFIX 0 C20 1 0.843497 0.842856 0.292023 11.00000 0.07520 0.06319 = 0.06224 -0.00456 0.01092 0.00227 AFIX 23 H20A 2 0.778507 0.823204 0.276430 11.00000 -1.20000 H20B 2 0.898858 0.820653 0.308931 11.00000 -1.20000 AFIX 0 C21 1 0.580640 0.911535 0.427212 11.00000 0.09813 0.07167 = 0.07113 -0.00292 0.02211 0.00104 AFIX 23 H21A 2 0.586210 0.879733 0.441951 11.00000 -1.20000 H21B 2 0.633181 0.935721 0.442985 11.00000 -1.20000 AFIX 0 C22 1 0.442301 0.927974 0.423820 11.00000 0.11821 0.18492 = 0.16835 0.04860 0.08409 0.07847 AFIX 23 H22A 2 0.384285 0.902702 0.435809 11.00000 -1.20000 H22B 2 0.430146 0.958328 0.440338 11.00000 -1.20000 AFIX 0 C23 1 0.409193 0.936470 0.380661 11.00000 0.08297 0.16270 = 0.17533 -0.06406 -0.01785 0.03251 AFIX 23 H23A 2 0.399296 0.971891 0.375537 11.00000 -1.20000 H23B 2 0.325775 0.920301 0.373868 11.00000 -1.20000 AFIX 0 C24 1 0.513448 0.916689 0.353641 11.00000 0.06869 0.08769 = 0.09852 -0.00705 -0.01658 0.01770 AFIX 23 H24A 2 0.537276 0.940464 0.331342 11.00000 -1.20000 H24B 2 0.484771 0.886106 0.339841 11.00000 -1.20000 AFIX 0 BR1 3 0.992881 0.649611 0.329371 11.00000 0.06640 0.10861 = 0.06778 0.00879 0.01541 0.02903 BR2 3 0.867655 0.701367 0.500521 11.00000 0.06174 0.11190 = 0.04265 -0.00569 -0.01465 0.00126 BR3 3 0.206712 0.820390 0.330061 11.00000 0.06258 0.12519 = 0.06747 -0.01014 -0.01353 0.03105 AFIX 6 O8 6 0.599420 0.735388 0.236694 11.00000 0.09139 0.10253 = 0.04061 -0.00338 -0.00095 0.00657 H8C 2 0.636274 0.754971 0.218829 11.00000 -1.50000 H8D 2 0.578590 0.710033 0.221856 11.00000 -1.50000 AFIX 0 H3A 2 0.390786 0.783287 0.423214 11.00000 0.08421 H3B 2 0.361380 0.786738 0.381891 11.00000 0.07776 HKLF 4 REM c20201101a_a.res in Pbca REM R1 = 0.0416 for 4866 Fo > 4sig(Fo) and 0.0822 for all 7375 data REM 412 parameters refined using 55 restraints END WGHT 0.0378 9.2805 REM Highest difference peak 0.755, deepest hole -0.781, 1-sigma level 0.105 Q1 1 0.8871 0.9221 0.4326 11.00000 0.05 0.75 Q2 1 0.1819 0.7881 0.3425 11.00000 0.05 0.70 Q3 1 0.8273 0.7322 0.5039 11.00000 0.05 0.55 Q4 1 0.7974 0.5692 0.4209 11.00000 0.05 0.55 Q5 1 0.2906 0.5485 0.3308 11.00000 0.05 0.52 Q6 1 0.9506 0.9209 0.2822 11.00000 0.05 0.50 Q7 1 0.2533 0.5524 0.2950 11.00000 0.05 0.50 Q8 1 0.8220 0.9257 0.2596 11.00000 0.05 0.48 Q9 1 0.9065 0.9247 0.3236 11.00000 0.05 0.45 Q10 1 0.5485 0.7593 0.4684 11.00000 0.05 0.45 Q11 1 0.8248 0.7003 0.4282 11.00000 0.05 0.41 Q12 1 0.7809 0.6786 0.3161 11.00000 0.05 0.41 Q13 1 0.3367 0.5677 0.4492 11.00000 0.05 0.40 Q14 1 0.5212 0.5430 0.2907 11.00000 0.05 0.39 Q15 1 0.5158 0.7504 0.2837 11.00000 0.05 0.38 Q16 1 0.2386 0.6498 0.3235 11.00000 0.05 0.38 Q17 1 0.8477 0.6868 0.4923 11.00000 0.05 0.38 Q18 1 0.8340 0.9261 0.4629 11.00000 0.05 0.38 Q19 1 0.7955 0.7214 0.4754 11.00000 0.05 0.37 Q20 1 0.1657 0.7799 0.3965 11.00000 0.05 0.36 Q21 1 0.9178 0.7215 0.4767 11.00000 0.05 0.36 Q22 1 0.9624 0.6982 0.4925 11.00000 0.05 0.36 Q23 1 0.4687 0.5509 0.2473 11.00000 0.05 0.36 Q24 1 0.4375 0.5706 0.2517 11.00000 0.05 0.35 Q25 1 1.1228 0.9392 0.4924 11.00000 0.05 0.35 Q26 1 0.2052 0.7397 0.4664 11.00000 0.05 0.35 Q27 1 0.8578 0.8915 0.2487 11.00000 0.05 0.35 Q28 1 0.2245 0.5317 0.2623 11.00000 0.05 0.35 Q29 1 0.6879 0.7431 0.4749 11.00000 0.05 0.34 Q30 1 0.5584 0.9932 0.4421 11.00000 0.05 0.34 Q31 1 0.4165 0.6175 0.3354 11.00000 0.05 0.34 Q32 1 0.0408 0.6476 0.4701 11.00000 0.05 0.34 Q33 1 0.5038 1.0113 0.4736 11.00000 0.05 0.34 Q34 1 0.5419 0.5795 0.4649 11.00000 0.05 0.34 Q35 1 0.3776 0.5628 0.2577 11.00000 0.05 0.34 Q36 1 0.2724 0.6201 0.4916 11.00000 0.05 0.33 Q37 1 0.4205 0.5417 0.2758 11.00000 0.05 0.33 Q38 1 0.1824 0.6141 0.2416 11.00000 0.05 0.32 Q39 1 1.0914 0.8392 0.4722 11.00000 0.05 0.32 Q40 1 0.5006 0.5783 0.2249 11.00000 0.05 0.32 ; _shelx_res_checksum 44247 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 Ho1 Ho 0.60396(3) 0.73829(2) 0.37349(2) 0.03611(9) Uani 1 1 d . . . . . P1 P 0.73833(17) 0.86562(6) 0.36946(5) 0.0451(4) Uani 1 1 d . . . . . P2 P 0.46873(18) 0.61132(6) 0.37751(6) 0.0514(4) Uani 1 1 d . . . . . O1 O 0.6959(4) 0.81222(14) 0.37118(12) 0.0503(11) Uani 1 1 d . . . . . O2 O 0.5091(4) 0.66466(14) 0.37469(12) 0.0526(11) Uani 1 1 d . . . . . O3 O 0.4061(5) 0.7738(2) 0.39781(18) 0.0633(15) Uani 1 1 d . . . . . O4 O 0.4792(4) 0.75945(15) 0.31203(12) 0.0562(12) Uani 1 1 d . . . . . H4A H 0.529026 0.776340 0.293514 0.084 Uiso 1 1 d R U . . . H4B H 0.415234 0.781287 0.318143 0.084 Uiso 1 1 d R U . . . O5 O 0.7214(4) 0.71070(16) 0.31222(11) 0.0557(12) Uani 1 1 d . . . . . H5A H 0.805162 0.716523 0.315478 0.084 Uiso 1 1 d R U . . . H5B H 0.699897 0.728709 0.290079 0.084 Uiso 1 1 d R U . . . O6 O 0.8052(4) 0.70366(16) 0.39746(12) 0.0584(12) Uani 1 1 d . . . . . H6A H 0.836773 0.721251 0.417917 0.088 Uiso 1 1 d R U . . . H6B H 0.862610 0.706097 0.377252 0.088 Uiso 1 1 d R U . . . O7 O 0.6077(4) 0.74186(16) 0.45016(12) 0.0603(12) Uani 1 1 d . . . . . H7A H 0.673423 0.725201 0.459577 0.090 Uiso 1 1 d R U . . . H7B H 0.540073 0.726608 0.460027 0.090 Uiso 1 1 d R U . . . N1 N 0.8547(6) 0.8725(2) 0.40476(19) 0.0676(17) Uani 1 1 d . . . . . N2 N 0.6273(5) 0.90712(18) 0.38228(15) 0.0490(14) Uani 1 1 d . . . . . N3 N 0.7787(6) 0.87895(18) 0.31972(16) 0.0583(15) Uani 1 1 d . . . . . N4 N 0.3529(6) 0.6079(2) 0.4133(2) 0.083(2) Uani 1 1 d . . . . . N5 N 0.4278(7) 0.5926(2) 0.3295(2) 0.089(2) Uani 1 1 d . U . . . N6 N 0.5826(6) 0.57198(19) 0.39287(19) 0.0608(15) Uani 1 1 d . . . . . C1 C 0.3717(8) 0.6253(3) 0.2969(2) 0.081(2) Uani 1 1 d . . . . . H1A H 0.441383 0.642508 0.281302 0.097 Uiso 1 1 calc R U . . . H1B H 0.313954 0.649826 0.310178 0.097 Uiso 1 1 calc R U . . . C2 C 0.2945(10) 0.5919(3) 0.2670(3) 0.109(3) Uani 1 1 d . U . . . H2A H 0.199918 0.596381 0.271211 0.130 Uiso 1 1 calc R U . . . H2B H 0.315914 0.599014 0.237076 0.130 Uiso 1 1 calc R U . . . C3 C 0.3322(12) 0.5436(4) 0.2779(3) 0.149(3) Uani 1 1 d . U . . . H3C H 0.387840 0.530313 0.255016 0.178 Uiso 1 1 calc R U . . . H3D H 0.253584 0.522870 0.279704 0.178 Uiso 1 1 calc R U . . . C4 C 0.4020(11) 0.5409(3) 0.3177(3) 0.137(3) Uani 1 1 d . U . . . H4C H 0.484415 0.522705 0.314235 0.164 Uiso 1 1 calc R U . . . H4D H 0.348829 0.524519 0.339643 0.164 Uiso 1 1 calc R U . . . C5 C 0.6985(8) 0.5641(3) 0.3648(3) 0.090(3) Uani 1 1 d . . . . . H5C H 0.680306 0.538611 0.343407 0.108 Uiso 1 1 calc R U . . . H5D H 0.722532 0.594623 0.350072 0.108 Uiso 1 1 calc R U . . . C6 C 0.8046(10) 0.5482(4) 0.3941(4) 0.136(4) Uani 1 1 d . U . . . H6C H 0.816688 0.512455 0.392134 0.163 Uiso 1 1 calc R U . . . H6D H 0.887274 0.564194 0.386077 0.163 Uiso 1 1 calc R U . . . C7 C 0.7694(13) 0.5615(5) 0.4366(4) 0.161(5) Uani 1 1 d . U . . . H7C H 0.816257 0.591548 0.444978 0.193 Uiso 1 1 calc R U . . . H7D H 0.793961 0.535149 0.456404 0.193 Uiso 1 1 calc R U . . . C8 C 0.6247(11) 0.5702(4) 0.4386(3) 0.121(4) Uani 1 1 d . . . . . H8A H 0.580571 0.543246 0.453760 0.145 Uiso 1 1 calc R U . . . H8B H 0.604962 0.601270 0.453121 0.145 Uiso 1 1 calc R U . . . C9 C 0.2816(12) 0.5619(4) 0.4238(4) 0.165(5) Uani 1 1 d . U . . . H9A H 0.251539 0.545863 0.397474 0.198 Uiso 1 1 calc R U . . . H9B H 0.340117 0.539126 0.438940 0.198 Uiso 1 1 calc R U . . . C10 C 0.1739(12) 0.5736(5) 0.4498(4) 0.150(5) Uani 1 1 d . . . . . H10A H 0.182460 0.557178 0.477554 0.179 Uiso 1 1 calc R U . . . H10B H 0.092774 0.562194 0.436187 0.179 Uiso 1 1 calc R U . . . C11 C 0.1687(11) 0.6266(5) 0.4558(4) 0.138(4) Uani 1 1 d . . . . . H11A H 0.180749 0.634633 0.486162 0.165 Uiso 1 1 calc R U . . . H11B H 0.083159 0.639257 0.446647 0.165 Uiso 1 1 calc R U . . . C12 C 0.2774(8) 0.6497(3) 0.4293(3) 0.093(3) Uani 1 1 d . . . . . H12A H 0.240852 0.668946 0.405566 0.112 Uiso 1 1 calc R U . . . H12B H 0.332292 0.671243 0.446955 0.112 Uiso 1 1 calc R U . . . C13 C 0.9247(8) 0.8324(3) 0.4266(2) 0.082(2) Uani 1 1 d . . . . . H13A H 0.960281 0.808795 0.405883 0.098 Uiso 1 1 calc R U . . . H13B H 0.866181 0.814839 0.446334 0.098 Uiso 1 1 calc R U . . . C14 C 1.0339(9) 0.8577(4) 0.4508(3) 0.118(4) Uani 1 1 d . . . . . H14A H 1.018833 0.855032 0.481749 0.141 Uiso 1 1 calc R U . . . H14B H 1.118285 0.842114 0.444159 0.141 Uiso 1 1 calc R U . . . C15 C 1.0358(10) 0.9087(4) 0.4381(3) 0.122(4) Uani 1 1 d . . . . . H15A H 1.025008 0.929762 0.463352 0.146 Uiso 1 1 calc R U . . . H15B H 1.120395 0.916558 0.424834 0.146 Uiso 1 1 calc R U . . . C16 C 0.9321(10) 0.9180(4) 0.4084(3) 0.131(4) Uani 1 1 d . U . . . H16A H 0.968304 0.927134 0.380379 0.157 Uiso 1 1 calc R U . . . H16B H 0.876769 0.945074 0.418587 0.157 Uiso 1 1 calc R U . . . C17 C 0.8021(11) 0.9291(3) 0.3029(3) 0.125(4) Uani 1 1 d . . . . . H17A H 0.719353 0.944794 0.294565 0.150 Uiso 1 1 calc R U . . . H17B H 0.845407 0.949745 0.324482 0.150 Uiso 1 1 calc R U . . . C18 C 0.8858(12) 0.9222(4) 0.2662(3) 0.143(4) Uani 1 1 d . U . . . H18A H 0.838781 0.932688 0.240419 0.172 Uiso 1 1 calc R U . . . H18B H 0.963579 0.943182 0.269241 0.172 Uiso 1 1 calc R U . . . C19 C 0.9261(9) 0.8729(3) 0.2612(2) 0.088(3) Uani 1 1 d . . . . . H19A H 1.019535 0.869448 0.268034 0.106 Uiso 1 1 calc R U . . . H19B H 0.911759 0.861925 0.231697 0.106 Uiso 1 1 calc R U . . . C20 C 0.8435(7) 0.8429(3) 0.2920(2) 0.067(2) Uani 1 1 d . . . . . H20A H 0.778507 0.823204 0.276430 0.080 Uiso 1 1 calc R U . . . H20B H 0.898858 0.820653 0.308931 0.080 Uiso 1 1 calc R U . . . C21 C 0.5806(8) 0.9115(3) 0.4272(2) 0.080(2) Uani 1 1 d . . . . . H21A H 0.586210 0.879733 0.441951 0.096 Uiso 1 1 calc R U . . . H21B H 0.633181 0.935721 0.442985 0.096 Uiso 1 1 calc R U . . . C22 C 0.4423(12) 0.9280(5) 0.4238(4) 0.157(5) Uani 1 1 d . . . . . H22A H 0.384285 0.902702 0.435809 0.189 Uiso 1 1 calc R U . . . H22B H 0.430146 0.958328 0.440338 0.189 Uiso 1 1 calc R U . . . C23 C 0.4092(10) 0.9365(5) 0.3807(4) 0.140(5) Uani 1 1 d . . . . . H23A H 0.399296 0.971891 0.375537 0.168 Uiso 1 1 calc R U . . . H23B H 0.325775 0.920301 0.373868 0.168 Uiso 1 1 calc R U . . . C24 C 0.5134(8) 0.9167(3) 0.3536(3) 0.085(2) Uani 1 1 d . . . . . H24A H 0.537276 0.940464 0.331342 0.102 Uiso 1 1 calc R U . . . H24B H 0.484771 0.886106 0.339841 0.102 Uiso 1 1 calc R U . . . Br1 Br 0.99288(8) 0.64961(3) 0.32937(2) 0.0809(3) Uani 1 1 d . . . . . Br2 Br 0.86765(7) 0.70137(3) 0.50052(2) 0.0721(2) Uani 1 1 d . . . . . Br3 Br 0.20671(8) 0.82039(4) 0.33006(2) 0.0851(3) Uani 1 1 d . . . . . O8 O 0.5994(6) 0.7354(2) 0.23669(13) 0.0782(15) Uani 1 1 d G . . . . H8C H 0.636274 0.754971 0.218829 0.117 Uiso 1 1 d G U . . . H8D H 0.578590 0.710033 0.221856 0.117 Uiso 1 1 d G U . . . H3A H 0.391(7) 0.783(3) 0.423(2) 0.08(3) Uiso 1 1 d . . . . . H3B H 0.361(7) 0.787(3) 0.382(2) 0.08(3) Uiso 1 1 d . . . . . 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 Ho1 0.04156(17) 0.03422(15) 0.03255(14) -0.00130(13) -0.00035(14) 0.00079(14) P1 0.0461(10) 0.0363(9) 0.0528(10) 0.0008(8) -0.0012(8) -0.0037(8) P2 0.0481(11) 0.0403(10) 0.0658(11) -0.0045(9) 0.0042(9) -0.0052(9) O1 0.059(3) 0.036(2) 0.057(3) 0.001(2) -0.001(2) -0.007(2) O2 0.056(3) 0.034(2) 0.068(3) -0.006(2) 0.008(2) -0.006(2) O3 0.061(3) 0.090(4) 0.038(3) -0.004(3) -0.003(3) 0.032(3) O4 0.056(3) 0.069(3) 0.043(2) 0.003(2) -0.001(2) 0.019(3) O5 0.051(3) 0.078(3) 0.038(2) -0.004(2) 0.000(2) 0.012(3) O6 0.056(3) 0.082(3) 0.036(2) -0.007(2) -0.006(2) 0.015(3) O7 0.055(3) 0.085(3) 0.041(2) 0.008(2) 0.003(2) 0.014(3) N1 0.060(4) 0.049(4) 0.094(4) 0.000(3) -0.032(3) -0.007(3) N2 0.050(3) 0.049(3) 0.048(3) -0.001(2) -0.001(3) 0.004(3) N3 0.079(4) 0.038(3) 0.058(3) 0.004(3) 0.019(3) 0.006(3) N4 0.073(5) 0.054(4) 0.122(6) 0.001(4) 0.044(4) -0.014(4) N5 0.121(5) 0.051(4) 0.094(4) -0.022(3) -0.043(4) -0.006(4) N6 0.064(4) 0.047(3) 0.071(4) 0.002(3) -0.001(3) 0.009(3) C1 0.092(6) 0.086(6) 0.064(5) -0.009(4) -0.010(4) -0.009(5) C2 0.114(6) 0.115(6) 0.097(6) -0.012(5) -0.016(5) 0.003(6) C3 0.184(6) 0.112(5) 0.150(6) -0.031(5) -0.069(5) -0.010(5) C4 0.186(7) 0.087(5) 0.139(6) -0.025(5) -0.070(5) -0.002(6) C5 0.065(6) 0.070(6) 0.134(8) -0.013(5) 0.019(6) 0.014(5) C6 0.084(7) 0.132(10) 0.191(8) 0.073(8) 0.008(8) 0.022(7) C7 0.138(8) 0.147(8) 0.198(8) -0.035(7) -0.080(7) 0.034(7) C8 0.154(11) 0.106(8) 0.103(7) 0.006(6) -0.021(7) 0.024(7) C9 0.159(8) 0.129(7) 0.207(8) 0.001(7) 0.075(7) -0.045(7) C10 0.116(10) 0.175(13) 0.158(10) -0.025(9) 0.077(8) -0.059(10) C11 0.099(8) 0.158(11) 0.156(10) 0.016(9) 0.069(7) 0.022(9) C12 0.090(7) 0.097(7) 0.094(6) -0.001(5) 0.038(5) 0.027(6) C13 0.086(6) 0.078(6) 0.081(5) 0.012(4) -0.023(5) 0.002(5) C14 0.098(8) 0.123(9) 0.132(8) -0.019(7) -0.070(7) 0.019(7) C15 0.097(8) 0.118(9) 0.151(9) 0.021(7) -0.060(7) -0.034(7) C16 0.127(7) 0.100(6) 0.165(7) 0.013(6) -0.066(6) -0.034(6) C17 0.219(12) 0.050(5) 0.107(7) 0.014(5) 0.073(8) -0.003(7) C18 0.177(8) 0.106(7) 0.146(7) 0.010(6) 0.087(6) 0.005(6) C19 0.095(7) 0.095(7) 0.075(5) 0.018(5) 0.024(5) 0.025(6) C20 0.075(5) 0.063(5) 0.062(5) -0.005(4) 0.011(4) 0.002(4) C21 0.098(7) 0.072(5) 0.071(5) -0.003(4) 0.022(5) 0.001(5) C22 0.118(10) 0.185(12) 0.168(12) 0.049(10) 0.084(9) 0.078(9) C23 0.083(8) 0.163(12) 0.175(12) -0.064(10) -0.018(8) 0.033(8) C24 0.069(6) 0.088(6) 0.099(6) -0.007(5) -0.017(5) 0.018(5) Br1 0.0664(5) 0.1086(7) 0.0678(5) 0.0088(4) 0.0154(4) 0.0290(5) Br2 0.0617(5) 0.1119(7) 0.0427(4) -0.0057(4) -0.0146(3) 0.0013(5) Br3 0.0626(5) 0.1252(8) 0.0675(5) -0.0101(5) -0.0135(4) 0.0310(5) O8 0.091(4) 0.103(4) 0.041(3) -0.003(3) -0.001(3) 0.007(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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ho Ho -0.2175 4.6783 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ho1 O2 178.80(15) . . ? O1 Ho1 O3 90.12(17) . . ? O2 Ho1 O3 89.41(17) . . ? O1 Ho1 O4 88.92(14) . . ? O2 Ho1 O4 89.89(15) . . ? O3 Ho1 O4 72.77(17) . . ? O1 Ho1 O6 90.21(15) . . ? O2 Ho1 O6 90.83(15) . . ? O3 Ho1 O6 142.86(17) . . ? O4 Ho1 O6 144.37(14) . . ? O1 Ho1 O5 92.66(14) . . ? O2 Ho1 O5 87.10(14) . . ? O3 Ho1 O5 144.85(17) . . ? O4 Ho1 O5 72.26(14) . . ? O6 Ho1 O5 72.20(14) . . ? O1 Ho1 O7 89.38(14) . . ? O2 Ho1 O7 91.51(15) . . ? O3 Ho1 O7 71.06(17) . . ? O4 Ho1 O7 143.77(14) . . ? O6 Ho1 O7 71.81(14) . . ? O5 Ho1 O7 143.96(14) . . ? O1 P1 N1 107.0(3) . . ? O1 P1 N2 116.8(3) . . ? N1 P1 N2 104.9(3) . . ? O1 P1 N3 108.4(2) . . ? N1 P1 N3 115.5(3) . . ? N2 P1 N3 104.5(3) . . ? O2 P2 N4 107.0(3) . . ? O2 P2 N5 108.4(3) . . ? N4 P2 N5 115.2(4) . . ? O2 P2 N6 116.6(3) . . ? N4 P2 N6 105.9(3) . . ? N5 P2 N6 104.1(3) . . ? P1 O1 Ho1 171.6(3) . . ? P2 O2 Ho1 169.8(3) . . ? Ho1 O3 H3A 126(5) . . ? Ho1 O3 H3B 119(6) . . ? H3A O3 H3B 111(7) . . ? Ho1 O4 H4A 110.0 . . ? Ho1 O4 H4B 112.1 . . ? H4A O4 H4B 102.1 . . ? Ho1 O5 H5A 109.9 . . ? Ho1 O5 H5B 109.5 . . ? H5A O5 H5B 103.6 . . ? Ho1 O6 H6A 109.7 . . ? Ho1 O6 H6B 108.9 . . ? H6A O6 H6B 104.3 . . ? Ho1 O7 H7A 109.4 . . ? Ho1 O7 H7B 109.0 . . ? H7A O7 H7B 104.4 . . ? C13 N1 C16 109.1(6) . . ? C13 N1 P1 125.7(5) . . ? C16 N1 P1 122.5(5) . . ? C21 N2 C24 107.7(6) . . ? C21 N2 P1 120.3(5) . . ? C24 N2 P1 120.6(5) . . ? C20 N3 C17 109.5(5) . . ? C20 N3 P1 121.5(4) . . ? C17 N3 P1 125.2(5) . . ? C12 N4 C9 108.7(7) . . ? C12 N4 P2 125.1(5) . . ? C9 N4 P2 123.7(6) . . ? C1 N5 C4 109.5(6) . . ? C1 N5 P2 123.1(5) . . ? C4 N5 P2 124.8(6) . . ? C5 N6 C8 109.3(7) . . ? C5 N6 P2 118.8(5) . . ? C8 N6 P2 120.2(5) . . ? N5 C1 C2 105.4(6) . . ? N5 C1 H1A 110.7 . . ? C2 C1 H1A 110.7 . . ? N5 C1 H1B 110.7 . . ? C2 C1 H1B 110.7 . . ? H1A C1 H1B 108.8 . . ? C3 C2 C1 105.5(8) . . ? C3 C2 H2A 110.6 . . ? C1 C2 H2A 110.6 . . ? C3 C2 H2B 110.6 . . ? C1 C2 H2B 110.6 . . ? H2A C2 H2B 108.8 . . ? C2 C3 C4 113.0(9) . . ? C2 C3 H3C 109.0 . . ? C4 C3 H3C 109.0 . . ? C2 C3 H3D 109.0 . . ? C4 C3 H3D 109.0 . . ? H3C C3 H3D 107.8 . . ? C3 C4 N5 104.9(8) . . ? C3 C4 H4C 110.8 . . ? N5 C4 H4C 110.8 . . ? C3 C4 H4D 110.8 . . ? N5 C4 H4D 110.8 . . ? H4C C4 H4D 108.8 . . ? C6 C5 N6 105.1(8) . . ? C6 C5 H5C 110.7 . . ? N6 C5 H5C 110.7 . . ? C6 C5 H5D 110.7 . . ? N6 C5 H5D 110.7 . . ? H5C C5 H5D 108.8 . . ? C7 C6 C5 108.5(10) . . ? C7 C6 H6C 110.0 . . ? C5 C6 H6C 110.0 . . ? C7 C6 H6D 110.0 . . ? C5 C6 H6D 110.0 . . ? H6C C6 H6D 108.4 . . ? C6 C7 C8 109.2(10) . . ? C6 C7 H7C 109.8 . . ? C8 C7 H7C 109.8 . . ? C6 C7 H7D 109.8 . . ? C8 C7 H7D 109.8 . . ? H7C C7 H7D 108.3 . . ? N6 C8 C7 104.4(9) . . ? N6 C8 H8A 110.9 . . ? C7 C8 H8A 110.9 . . ? N6 C8 H8B 110.9 . . ? C7 C8 H8B 110.9 . . ? H8A C8 H8B 108.9 . . ? C10 C9 N4 108.7(9) . . ? C10 C9 H9A 109.9 . . ? N4 C9 H9A 109.9 . . ? C10 C9 H9B 109.9 . . ? N4 C9 H9B 109.9 . . ? H9A C9 H9B 108.3 . . ? C9 C10 C11 109.3(10) . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10B 109.8 . . ? C11 C10 H10B 109.8 . . ? H10A C10 H10B 108.3 . . ? C10 C11 C12 108.1(8) . . ? C10 C11 H11A 110.1 . . ? C12 C11 H11A 110.1 . . ? C10 C11 H11B 110.1 . . ? C12 C11 H11B 110.1 . . ? H11A C11 H11B 108.4 . . ? N4 C12 C11 104.5(7) . . ? N4 C12 H12A 110.8 . . ? C11 C12 H12A 110.8 . . ? N4 C12 H12B 110.8 . . ? C11 C12 H12B 110.8 . . ? H12A C12 H12B 108.9 . . ? N1 C13 C14 104.7(7) . . ? N1 C13 H13A 110.8 . . ? C14 C13 H13A 110.8 . . ? N1 C13 H13B 110.8 . . ? C14 C13 H13B 110.8 . . ? H13A C13 H13B 108.9 . . ? C15 C14 C13 108.0(7) . . ? C15 C14 H14A 110.1 . . ? C13 C14 H14A 110.1 . . ? C15 C14 H14B 110.1 . . ? C13 C14 H14B 110.1 . . ? H14A C14 H14B 108.4 . . ? C16 C15 C14 109.8(8) . . ? C16 C15 H15A 109.7 . . ? C14 C15 H15A 109.7 . . ? C16 C15 H15B 109.7 . . ? C14 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? C15 C16 N1 107.3(8) . . ? C15 C16 H16A 110.3 . . ? N1 C16 H16A 110.3 . . ? C15 C16 H16B 110.3 . . ? N1 C16 H16B 110.3 . . ? H16A C16 H16B 108.5 . . ? C18 C17 N3 104.9(7) . . ? C18 C17 H17A 110.8 . . ? N3 C17 H17A 110.8 . . ? C18 C17 H17B 110.8 . . ? N3 C17 H17B 110.8 . . ? H17A C17 H17B 108.8 . . ? C19 C18 C17 112.6(8) . . ? C19 C18 H18A 109.1 . . ? C17 C18 H18A 109.1 . . ? C19 C18 H18B 109.1 . . ? C17 C18 H18B 109.1 . . ? H18A C18 H18B 107.8 . . ? C18 C19 C20 106.2(7) . . ? C18 C19 H19A 110.5 . . ? C20 C19 H19A 110.5 . . ? C18 C19 H19B 110.5 . . ? C20 C19 H19B 110.5 . . ? H19A C19 H19B 108.7 . . ? N3 C20 C19 105.4(6) . . ? N3 C20 H20A 110.7 . . ? C19 C20 H20A 110.7 . . ? N3 C20 H20B 110.7 . . ? C19 C20 H20B 110.7 . . ? H20A C20 H20B 108.8 . . ? C22 C21 N2 105.1(7) . . ? C22 C21 H21A 110.7 . . ? N2 C21 H21A 110.7 . . ? C22 C21 H21B 110.7 . . ? N2 C21 H21B 110.7 . . ? H21A C21 H21B 108.8 . . ? C23 C22 C21 110.2(9) . . ? C23 C22 H22A 109.6 . . ? C21 C22 H22A 109.6 . . ? C23 C22 H22B 109.6 . . ? C21 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C22 C23 C24 108.6(9) . . ? C22 C23 H23A 110.0 . . ? C24 C23 H23A 110.0 . . ? C22 C23 H23B 110.0 . . ? C24 C23 H23B 110.0 . . ? H23A C23 H23B 108.4 . . ? C23 C24 N2 106.5(7) . . ? C23 C24 H24A 110.4 . . ? N2 C24 H24A 110.4 . . ? C23 C24 H24B 110.4 . . ? N2 C24 H24B 110.4 . . ? H24A C24 H24B 108.6 . . ? H8C O8 H8D 104.8 . . ? 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 Ho1 O1 2.193(4) . ? Ho1 O2 2.198(4) . ? Ho1 O3 2.336(5) . ? Ho1 O4 2.348(4) . ? Ho1 O6 2.353(4) . ? Ho1 O5 2.354(4) . ? Ho1 O7 2.372(4) . ? P1 O1 1.498(4) . ? P1 N1 1.613(5) . ? P1 N2 1.629(5) . ? P1 N3 1.630(5) . ? P2 O2 1.492(4) . ? P2 N4 1.610(6) . ? P2 N5 1.620(6) . ? P2 N6 1.631(6) . ? O3 H3A 0.84(7) . ? O3 H3B 0.75(7) . ? O4 H4A 0.8868 . ? O4 H4B 0.8922 . ? O5 H5A 0.8648 . ? O5 H5B 0.8658 . ? O6 H6A 0.8512 . ? O6 H6B 0.8539 . ? O7 H7A 0.8516 . ? O7 H7B 0.8519 . ? N1 C13 1.455(8) . ? N1 C16 1.456(9) . ? N2 C21 1.471(8) . ? N2 C24 1.472(8) . ? N3 C20 1.449(7) . ? N3 C17 1.465(8) . ? N4 C12 1.444(8) . ? N4 C9 1.468(10) . ? N5 C1 1.452(9) . ? N5 C4 1.459(10) . ? N6 C5 1.470(8) . ? N6 C8 1.476(9) . ? C1 C2 1.507(10) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C3 1.393(11) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.421(11) . ? C3 H3C 0.9700 . ? C3 H3D 0.9700 . ? C4 H4C 0.9700 . ? C4 H4D 0.9700 . ? C5 C6 1.465(11) . ? C5 H5C 0.9700 . ? C5 H5D 0.9700 . ? C6 C7 1.407(13) . ? C6 H6C 0.9700 . ? C6 H6D 0.9700 . ? C7 C8 1.480(13) . ? C7 H7C 0.9700 . ? C7 H7D 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C10 1.387(12) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 C11 1.435(13) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 C12 1.504(11) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C14 1.495(10) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.427(11) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C16 1.415(11) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.426(10) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.395(10) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 C20 1.501(9) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.467(11) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.394(12) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 C24 1.444(11) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? O8 H8C 0.8485 . ? O8 H8D 0.8477 . ?