#------------------------------------------------------------------------------ #$Date: 2020-11-06 14:12:43 +0200 (Fri, 06 Nov 2020) $ #$Revision: 258832 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705311.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_7705311 loop_ _publ_author_name 'Buch, Christian D.' 'Mitcov, Dmitri' 'Piligkos, Stergios' _publ_section_title ; Lanthanide cryptate monometallic coordination complexes. ; _journal_issue 39 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13557 _journal_page_last 13565 _journal_paper_doi 10.1039/d0dt02448a _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C39 H45 N8 O3 Yb, 2(H2 O), H2 O1.5, 0.5(O)' _chemical_formula_sum 'C39 H51 N8 O7 Yb' _chemical_formula_weight 916.91 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-07-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-07-10 deposited with the CCDC. 2020-08-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.219(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.2414(13) _cell_length_b 22.0413(19) _cell_length_c 27.359(3) _cell_measurement_reflns_used 9069 _cell_measurement_temperature 120 _cell_measurement_theta_max 30.558 _cell_measurement_theta_min 2.861 _cell_volume 7984.9(14) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0506 _diffrn_reflns_av_unetI/netI 0.0262 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 126779 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.033 _diffrn_reflns_theta_min 2.328 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.401 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6458 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.8656. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'clear orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.525 _exptl_crystal_description plate _exptl_crystal_F_000 3736 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_recrystallization_method 'Slow evaporation of motherliqour' _exptl_crystal_size_max 0.186 _exptl_crystal_size_mid 0.093 _exptl_crystal_size_min 0.057 _refine_diff_density_max 0.994 _refine_diff_density_min -1.009 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 534 _refine_ls_number_reflns 11676 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.148 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0315 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+29.5527P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0578 _refine_ls_wR_factor_ref 0.0609 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9854 _reflns_number_total 11676 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02448a2.cif _cod_data_source_block d8v4166_0m _cod_depositor_comments 'Adding full bibliography for 7705311.cif.' _cod_original_cell_volume 7985.0(13) _cod_original_sg_symbol_H-M C2/c _cod_database_code 7705311 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Others Sof(O0AB)=Sof(H0AC)=Sof(H0AD)=1-FVAR(1) Sof(O0AA)=Sof(H0AA)=Sof(H0AB)=FVAR(1) Fixed Sof: H00F(0.5) H00G(0.5) H00H(0.5) H00I(0.5) O1AA(0.5) O1AB(0.5) 3.a Free rotating group: O008(H00F,H00G), O00Y(H00H,H00I), O0AA(H0AA,H0AB), O0AB(H0AC,H0AD), O1(H1A,H1B) 3.b Secondary CH2 refined with riding coordinates: C00R(H00A,H00B), C00V(H00C,H00D), C012(H01A,H01B), C013(H01C,H01D), C014(H01E, H01F), C017(H01G,H01H), C018(H01I,H01J), C01A(H01K,H01L), C01B(H01M,H01N), C01C(H01O,H01P), C01G(H01Z,H), C01H(H01,HA) 3.c Aromatic/amide H refined with riding coordinates: C00E(H00E), C00J(H00J), C00K(H00K), C00L(H00L), C00P(H00P), C00Q(H00Q), C00T(H00T), C00U(H00U), C00X(H00X), C010(H010), C015(H015), C016(H016) 3.d Idealised Me refined as rotating group: C01D(H01Q,H01R,H01S), C01E(H01T,H01U,H01V), C01F(H01W,H01X,H01Y) ; _shelx_res_file ; TITL d8v4166_0m_a.res in C2/c d8v4166_0m.res created by SHELXL-2018/3 at 14:02:26 on 10-Jul-2020 REM Old TITL D8V4166_0m in C2/c REM SHELXT solution in C2/c: R1 0.072, Rweak 0.004, Alpha 0.074 REM 0.537 for 224 systematic absences, Orientation as input REM Formula found by SHELXT: C40 N10 O3 Yb CELL 0.71073 13.2414 22.0413 27.3595 90 90.219 90 ZERR 8 0.0013 0.0019 0.0025 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Yb UNIT 312 408 64 56 8 L.S. 30 0 0 PLAN 30 TEMP -153.15 BOND list 4 fmap 2 53 acta REM REM REM WGHT 0.014800 29.552700 FVAR 0.11701 0.68300 YB01 5 0.254128 0.416281 0.511969 11.00000 0.01290 0.01346 = 0.01438 -0.00024 0.00413 0.00072 O002 4 0.349108 0.367209 0.461693 11.00000 0.01381 0.01705 = 0.01689 -0.00088 0.00527 0.00039 O003 4 0.130069 0.394811 0.463952 11.00000 0.01717 0.01308 = 0.01915 0.00134 0.00101 -0.00050 O004 4 0.281031 0.493841 0.465160 11.00000 0.01350 0.01510 = 0.02293 0.00251 0.00508 0.00340 N005 3 0.187204 0.320795 0.541092 11.00000 0.01670 0.01568 = 0.01387 0.00228 0.00448 0.00206 N006 3 0.255756 0.414170 0.605785 11.00000 0.01870 0.01929 = 0.01738 -0.00156 0.00480 -0.00062 N007 3 0.425290 0.429555 0.542029 11.00000 0.01754 0.01382 = 0.01728 -0.00112 0.00206 -0.00092 AFIX 6 O008 4 0.000000 0.317510 0.250000 10.50000 0.04769 0.02153 = 0.03439 0.00000 0.00240 0.00000 H00F 2 0.034747 0.285859 0.255790 10.50000 -1.50000 H00G 2 0.018394 0.342690 0.271830 10.50000 -1.50000 AFIX 0 N009 3 0.373889 0.322262 0.319682 11.00000 0.01847 0.02388 = 0.01803 0.00080 0.00248 -0.00066 N00A 3 0.148169 0.497117 0.543275 11.00000 0.01487 0.01727 = 0.02015 -0.00353 0.00586 0.00027 N00B 3 0.063330 0.405166 0.320881 11.00000 0.01500 0.02041 = 0.02203 0.00514 0.00206 0.00143 C00C 1 0.081461 0.291018 0.471783 11.00000 0.01521 0.01383 = 0.01698 -0.00062 0.00402 0.00105 N00D 3 0.332858 0.528195 0.323272 11.00000 0.01514 0.02780 = 0.02464 0.00658 0.00478 0.00210 C00E 1 0.127215 0.283123 0.519784 11.00000 0.01649 0.01462 = 0.01935 0.00112 0.00582 0.00145 AFIX 43 H00E 2 0.111397 0.246905 0.536951 11.00000 -1.20000 AFIX 0 C00F 1 0.457708 0.355633 0.394082 11.00000 0.01660 0.01120 = 0.01780 0.00240 0.00435 0.00148 C00G 1 0.521978 0.396146 0.471243 11.00000 0.01495 0.01329 = 0.01762 0.00178 0.00422 0.00089 C00H 1 0.091223 0.345906 0.444903 11.00000 0.00979 0.01523 = 0.01913 -0.00074 0.00462 0.00151 N00I 3 0.260509 0.420608 0.266435 11.00000 0.01784 0.03312 = 0.02369 0.00697 0.00437 0.00037 C00J 1 0.369696 0.340767 0.363798 11.00000 0.01606 0.01665 = 0.01826 0.00356 0.00485 0.00230 AFIX 43 H00J 2 0.304798 0.345228 0.378039 11.00000 -1.20000 AFIX 0 C00K 1 0.024200 0.243075 0.452305 11.00000 0.01876 0.01385 = 0.02426 0.00207 0.00170 -0.00132 AFIX 43 H00K 2 0.014697 0.207583 0.471444 11.00000 -1.20000 AFIX 0 C00L 1 0.079306 0.400360 0.366748 11.00000 0.01166 0.01675 = 0.02018 0.00149 0.00191 0.00093 AFIX 43 H00L 2 0.109199 0.433902 0.383119 11.00000 -1.20000 AFIX 0 C00M 1 0.145251 0.564500 0.472577 11.00000 0.01419 0.01607 = 0.02494 -0.00133 0.00321 -0.00055 C00N 1 0.439086 0.373461 0.443339 11.00000 0.01578 0.01033 = 0.01801 0.00225 0.00510 0.00254 C00O 1 0.239951 0.554368 0.396842 11.00000 0.01200 0.01504 = 0.02431 0.00258 0.00231 -0.00083 C00P 1 0.309396 0.517782 0.367741 11.00000 0.01375 0.01704 = 0.02370 0.00453 0.00230 0.00095 AFIX 43 H00P 2 0.339461 0.483564 0.383095 11.00000 -1.20000 AFIX 0 C00Q 1 0.620223 0.391743 0.452127 11.00000 0.01460 0.01826 = 0.02309 0.00073 0.00389 -0.00119 AFIX 43 H00Q 2 0.675488 0.404628 0.471789 11.00000 -1.20000 AFIX 0 C00R 1 0.222418 0.305079 0.590511 11.00000 0.02398 0.01841 = 0.01430 0.00441 0.00255 -0.00083 AFIX 23 H00A 2 0.295459 0.295527 0.589945 11.00000 -1.20000 H00B 2 0.185708 0.268976 0.602597 11.00000 -1.20000 AFIX 0 C00S 1 0.054661 0.346607 0.395868 11.00000 0.01067 0.01737 = 0.01837 0.00142 0.00295 0.00214 C00T 1 0.509818 0.421049 0.520046 11.00000 0.01748 0.01487 = 0.02069 0.00145 0.00172 -0.00140 AFIX 43 H00T 2 0.569562 0.432015 0.537232 11.00000 -1.20000 AFIX 0 C00U 1 0.115988 0.544805 0.521272 11.00000 0.01459 0.01878 = 0.02696 -0.00714 0.00563 0.00034 AFIX 43 H00U 2 0.068884 0.569434 0.538282 11.00000 -1.20000 AFIX 0 C00V 1 0.203099 0.358831 0.623896 11.00000 0.02427 0.02562 = 0.01711 0.00098 0.00542 -0.00301 AFIX 23 H00C 2 0.129590 0.366723 0.625563 11.00000 -1.20000 H00D 2 0.227261 0.349173 0.657288 11.00000 -1.20000 AFIX 0 C00W 1 0.223655 0.535217 0.445893 11.00000 0.01215 0.01263 = 0.02366 -0.00009 0.00328 -0.00064 C00X 1 0.000236 0.297222 0.377909 11.00000 0.01208 0.02384 = 0.02122 0.00001 -0.00017 0.00059 AFIX 43 H00X 2 -0.024602 0.298726 0.345310 11.00000 -1.20000 AFIX 6 O00Y 4 0.500000 0.263450 0.250000 10.50000 0.07839 0.03567 = 0.06960 0.00000 0.05140 0.00000 H00H 2 0.464749 0.286808 0.267861 10.50000 -1.50000 H00I 2 0.508907 0.283392 0.223811 10.50000 -1.50000 AFIX 0 C00Z 1 -0.019153 0.245785 0.405865 11.00000 0.01565 0.01953 = 0.02663 -0.00004 -0.00296 -0.00177 C010 1 0.187942 0.604293 0.378017 11.00000 0.01548 0.01832 = 0.02954 0.00580 0.00312 -0.00165 AFIX 43 H010 2 0.200270 0.616433 0.345262 11.00000 -1.20000 AFIX 0 C011 1 0.639583 0.369332 0.405707 11.00000 0.01547 0.01776 = 0.02479 0.00031 0.00683 0.00065 C012 1 0.203308 0.469165 0.624890 11.00000 0.02586 0.02508 = 0.01796 -0.00531 0.00692 0.00086 AFIX 23 H01A 2 0.251341 0.503572 0.625748 11.00000 -1.20000 H01B 2 0.180544 0.461385 0.658740 11.00000 -1.20000 AFIX 0 C013 1 0.430052 0.452830 0.592394 11.00000 0.01968 0.02462 = 0.01758 -0.00507 0.00073 -0.00203 AFIX 23 H01C 2 0.406940 0.495529 0.593323 11.00000 -1.20000 H01D 2 0.500394 0.451218 0.604718 11.00000 -1.20000 AFIX 0 C014 1 0.096499 0.462311 0.298715 11.00000 0.01775 0.02645 = 0.02383 0.00933 0.00046 0.00164 AFIX 23 H01E 2 0.132935 0.486673 0.323544 11.00000 -1.20000 H01F 2 0.036513 0.485732 0.288093 11.00000 -1.20000 AFIX 0 C015 1 0.096705 0.615257 0.452188 11.00000 0.01563 0.01700 = 0.03314 -0.00033 0.00350 0.00309 AFIX 43 H015 2 0.046899 0.635649 0.470931 11.00000 -1.20000 AFIX 0 C016 1 0.556549 0.353313 0.376769 11.00000 0.01910 0.01575 = 0.01839 0.00069 0.00581 0.00189 AFIX 43 H016 2 0.567859 0.340377 0.344123 11.00000 -1.20000 AFIX 0 C017 1 0.362046 0.413473 0.624064 11.00000 0.02240 0.02509 = 0.01587 -0.00319 0.00082 0.00107 AFIX 23 H01G 2 0.387627 0.371269 0.624047 11.00000 -1.20000 H01H 2 0.363876 0.428568 0.658136 11.00000 -1.20000 AFIX 0 C018 1 0.112836 0.486072 0.593404 11.00000 0.02128 0.02501 = 0.02207 -0.00471 0.00938 0.00352 AFIX 23 H01I 2 0.062767 0.452716 0.593553 11.00000 -1.20000 H01J 2 0.080105 0.523014 0.606484 11.00000 -1.20000 AFIX 0 C019 1 0.118637 0.636847 0.405669 11.00000 0.01511 0.01595 = 0.03933 0.00465 0.00257 0.00272 C01A 1 0.276761 0.312481 0.295048 11.00000 0.01815 0.03127 = 0.02010 -0.00046 0.00144 -0.00165 AFIX 23 H01K 2 0.221245 0.318341 0.318719 11.00000 -1.20000 H01L 2 0.273305 0.270234 0.282869 11.00000 -1.20000 AFIX 0 C01B 1 0.400889 0.485276 0.299636 11.00000 0.01562 0.03289 = 0.02403 0.00604 0.00809 0.00327 AFIX 23 H01M 2 0.420936 0.453632 0.323450 11.00000 -1.20000 H01N 2 0.462758 0.506832 0.289207 11.00000 -1.20000 AFIX 0 C01C 1 0.351878 0.455222 0.255321 11.00000 0.01959 0.03917 = 0.02273 0.00471 0.00833 -0.00097 AFIX 23 H01O 2 0.334737 0.487011 0.231110 11.00000 -1.20000 H01P 2 0.401656 0.427679 0.240031 11.00000 -1.20000 AFIX 0 C01D 1 0.071160 0.694045 0.385382 11.00000 0.02748 0.02456 = 0.05279 0.01365 0.01078 0.01047 AFIX 137 H01Q 2 0.122977 0.725511 0.382086 11.00000 -1.50000 H01R 2 0.018371 0.708192 0.407654 11.00000 -1.50000 H01S 2 0.041387 0.685472 0.353269 11.00000 -1.50000 AFIX 0 C01E 1 -0.086781 0.195724 0.386508 11.00000 0.03314 0.02435 = 0.03770 0.00462 -0.01235 -0.00849 AFIX 137 H01T 2 -0.084891 0.161136 0.409000 11.00000 -1.50000 H01U 2 -0.062979 0.182885 0.354251 11.00000 -1.50000 H01V 2 -0.156211 0.210775 0.383753 11.00000 -1.50000 AFIX 0 C01F 1 0.746172 0.360423 0.387433 11.00000 0.01718 0.03373 = 0.03517 -0.01024 0.00892 0.00019 AFIX 137 H01W 2 0.794112 0.368924 0.413938 11.00000 -1.50000 H01X 2 0.758788 0.388130 0.360116 11.00000 -1.50000 H01Y 2 0.754703 0.318441 0.376400 11.00000 -1.50000 AFIX 0 C01G 1 0.165327 0.452060 0.254949 11.00000 0.02073 0.03638 = 0.02266 0.01348 0.00151 0.00237 AFIX 23 H01Z 2 0.128055 0.428086 0.230164 11.00000 -1.20000 H 2 0.181443 0.491899 0.240200 11.00000 -1.20000 AFIX 0 C01H 1 0.263153 0.356319 0.252331 11.00000 0.02250 0.03855 = 0.01823 -0.00003 0.00047 0.00079 AFIX 23 H01 2 0.319207 0.350164 0.229008 11.00000 -1.20000 HA 2 0.199426 0.346246 0.235118 11.00000 -1.20000 AFIX 6 PART 1 O0AA 4 0.093603 0.648783 0.241821 21.00000 0.21321 0.08535 = 0.12296 0.03720 0.09293 0.07325 H0AA 2 0.051901 0.625834 0.256431 21.00000 -1.50000 H0AB 2 0.105650 0.679804 0.259350 21.00000 -1.50000 AFIX 6 PART 0 PART 2 O0AB 4 -0.077598 0.584459 0.279786 -21.00000 0.08493 0.03919 = 0.06520 0.00929 0.03316 0.00259 H0AC 2 -0.105187 0.612234 0.262832 -21.00000 -1.50000 H0AD 2 -0.014028 0.589830 0.280350 -21.00000 -1.50000 AFIX 6 PART 0 O1 4 0.289783 0.618092 0.253568 11.00000 0.20924 0.06316 = 0.05283 0.00650 -0.01071 0.05405 H1A 2 0.335792 0.644973 0.253039 11.00000 -1.50000 H1B 2 0.296171 0.596603 0.279208 11.00000 -1.50000 AFIX 0 PART 1 O1AA 4 0.440174 0.696442 0.238013 10.50000 0.50632 0.05103 = 0.18089 -0.03506 0.19824 -0.11626 PART 0 PART 2 O1AB 4 0.579561 0.625899 0.237515 10.50000 0.63355 0.09901 = 0.14082 0.04566 0.18946 0.18064 HKLF 4 REM d8v4166_0m_a.res in C2/c REM wR2 = 0.0609, GooF = S = 1.148, Restrained GooF = 1.148 for all data REM R1 = 0.0315 for 9854 Fo > 4sig(Fo) and 0.0438 for all 11676 data REM 534 parameters refined using 0 restraints END WGHT 0.0148 29.5362 REM Highest difference peak 0.994, deepest hole -1.009, 1-sigma level 0.098 Q1 1 0.3954 0.7011 0.2235 11.00000 0.05 0.99 Q2 1 0.3591 0.6385 0.2581 11.00000 0.05 0.81 Q3 1 0.2323 0.7573 0.4595 11.00000 0.05 0.66 Q4 1 0.5495 0.6201 0.2316 11.00000 0.05 0.65 Q5 1 0.2308 0.4440 0.4606 11.00000 0.05 0.63 Q6 1 0.2807 0.5991 0.2613 11.00000 0.05 0.56 Q7 1 0.2711 0.3812 0.5143 11.00000 0.05 0.53 Q8 1 0.4864 0.6948 0.2585 11.00000 0.05 0.53 Q9 1 0.5683 0.3986 0.4595 11.00000 0.05 0.50 Q10 1 0.0578 0.3761 0.3801 11.00000 0.05 0.48 Q11 1 0.2524 0.4190 0.5788 11.00000 0.05 0.46 Q12 1 0.0785 0.3419 0.4197 11.00000 0.05 0.45 Q13 1 0.1916 0.5602 0.4620 11.00000 0.05 0.45 Q14 1 0.2150 0.5424 0.4186 11.00000 0.05 0.40 Q15 1 0.2393 0.4826 0.4731 11.00000 0.05 0.38 Q16 1 0.2007 0.3050 0.5613 11.00000 0.05 0.37 Q17 1 0.1764 0.4660 0.5395 11.00000 0.05 0.37 Q18 1 0.4546 0.3620 0.4210 11.00000 0.05 0.36 Q19 1 0.3772 0.3804 0.6165 11.00000 0.05 0.36 Q20 1 0.1179 0.5817 0.4585 11.00000 0.05 0.36 Q21 1 0.0766 0.4613 0.5824 11.00000 0.05 0.34 Q22 1 0.0304 0.2765 0.4606 11.00000 0.05 0.34 Q23 1 0.1799 0.2803 0.5390 11.00000 0.05 0.33 Q24 1 -0.0049 0.3409 0.2787 11.00000 0.05 0.33 Q25 1 0.2513 0.4597 0.5164 11.00000 0.05 0.32 Q26 1 0.1677 0.3396 0.5421 11.00000 0.05 0.32 Q27 1 0.0400 0.3161 0.3869 11.00000 0.05 0.32 Q28 1 0.1378 0.4174 0.3831 11.00000 0.05 0.32 Q29 1 0.1011 0.2976 0.4994 11.00000 0.05 0.32 Q30 1 0.2316 0.4420 0.6134 11.00000 0.05 0.31 ; _shelx_res_checksum 4760 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Yb01 Yb 0.25413(2) 0.41628(2) 0.51197(2) 0.01357(3) Uani 1 1 d . . . . . O002 O 0.34911(13) 0.36721(8) 0.46169(6) 0.0159(3) Uani 1 1 d . . . . . O003 O 0.13007(13) 0.39481(8) 0.46395(6) 0.0165(3) Uani 1 1 d . . . . . O004 O 0.28103(13) 0.49384(8) 0.46516(7) 0.0172(4) Uani 1 1 d . . . . . N005 N 0.18720(16) 0.32080(9) 0.54109(7) 0.0154(4) Uani 1 1 d . . . . . N006 N 0.25576(16) 0.41417(10) 0.60578(7) 0.0184(4) Uani 1 1 d . . . . . N007 N 0.42529(16) 0.42956(9) 0.54203(8) 0.0162(4) Uani 1 1 d . . . . . O008 O 0.000000 0.31751(14) 0.250000 0.0345(7) Uani 1 2 d S T P . . H00F H 0.034747 0.285859 0.255790 0.052 Uiso 0.5 1 d G . . . . H00G H 0.018394 0.342690 0.271830 0.052 Uiso 0.5 1 d G . . . . N009 N 0.37389(17) 0.32226(10) 0.31968(8) 0.0201(4) Uani 1 1 d . . . . . N00A N 0.14817(16) 0.49712(10) 0.54327(8) 0.0174(4) Uani 1 1 d . . . . . N00B N 0.06333(16) 0.40517(10) 0.32088(8) 0.0191(4) Uani 1 1 d . . . . . C00C C 0.08146(18) 0.29102(11) 0.47178(9) 0.0153(5) Uani 1 1 d . . . . . N00D N 0.33286(17) 0.52819(11) 0.32327(9) 0.0225(5) Uani 1 1 d . . . . . C00E C 0.12721(19) 0.28312(11) 0.51978(9) 0.0168(5) Uani 1 1 d . . . . . H00E H 0.111397 0.246905 0.536951 0.020 Uiso 1 1 calc R . . . . C00F C 0.45771(19) 0.35563(11) 0.39408(9) 0.0152(5) Uani 1 1 d . . . . . C00G C 0.52198(19) 0.39615(11) 0.47124(9) 0.0153(5) Uani 1 1 d . . . . . C00H C 0.09122(18) 0.34591(11) 0.44490(9) 0.0147(5) Uani 1 1 d . . . . . N00I N 0.26051(17) 0.42061(12) 0.26643(8) 0.0249(5) Uani 1 1 d . . . . . C00J C 0.36970(19) 0.34077(11) 0.36380(9) 0.0170(5) Uani 1 1 d . . . . . H00J H 0.304798 0.345228 0.378039 0.020 Uiso 1 1 calc R . . . . C00K C 0.02420(19) 0.24308(11) 0.45231(10) 0.0189(5) Uani 1 1 d . . . . . H00K H 0.014697 0.207583 0.471444 0.023 Uiso 1 1 calc R . . . . C00L C 0.07931(18) 0.40036(11) 0.36675(9) 0.0162(5) Uani 1 1 d . . . . . H00L H 0.109199 0.433902 0.383119 0.019 Uiso 1 1 calc R . . . . C00M C 0.14525(19) 0.56450(11) 0.47258(10) 0.0184(5) Uani 1 1 d . . . . . C00N C 0.43909(18) 0.37346(10) 0.44334(9) 0.0147(5) Uani 1 1 d . . . . . C00O C 0.23995(18) 0.55437(11) 0.39684(10) 0.0171(5) Uani 1 1 d . . . . . C00P C 0.30940(19) 0.51778(11) 0.36774(10) 0.0182(5) Uani 1 1 d . . . . . H00P H 0.339461 0.483564 0.383095 0.022 Uiso 1 1 calc R . . . . C00Q C 0.62022(19) 0.39174(12) 0.45213(10) 0.0186(5) Uani 1 1 d . . . . . H00Q H 0.675488 0.404628 0.471789 0.022 Uiso 1 1 calc R . . . . C00R C 0.2224(2) 0.30508(12) 0.59051(9) 0.0189(5) Uani 1 1 d . . . . . H00A H 0.295459 0.295527 0.589945 0.023 Uiso 1 1 calc R . . . . H00B H 0.185708 0.268976 0.602597 0.023 Uiso 1 1 calc R . . . . C00S C 0.05466(18) 0.34661(11) 0.39587(9) 0.0155(5) Uani 1 1 d . . . . . C00T C 0.50982(19) 0.42105(11) 0.52005(9) 0.0177(5) Uani 1 1 d . . . . . H00T H 0.569562 0.432015 0.537232 0.021 Uiso 1 1 calc R . . . . C00U C 0.11599(19) 0.54481(12) 0.52127(10) 0.0201(5) Uani 1 1 d . . . . . H00U H 0.068884 0.569434 0.538282 0.024 Uiso 1 1 calc R . . . . C00V C 0.2031(2) 0.35883(12) 0.62390(10) 0.0223(6) Uani 1 1 d . . . . . H00C H 0.129590 0.366723 0.625563 0.027 Uiso 1 1 calc R . . . . H00D H 0.227261 0.349173 0.657288 0.027 Uiso 1 1 calc R . . . . C00W C 0.22366(18) 0.53522(11) 0.44589(10) 0.0161(5) Uani 1 1 d . . . . . C00X C 0.00024(19) 0.29722(12) 0.37791(10) 0.0190(5) Uani 1 1 d . . . . . H00X H -0.024602 0.298726 0.345310 0.023 Uiso 1 1 calc R . . . . O00Y O 0.500000 0.26345(17) 0.250000 0.0611(13) Uani 1 2 d S T P . . H00H H 0.464749 0.286808 0.267861 0.092 Uiso 0.5 1 d G . . . . H00I H 0.508907 0.283392 0.223811 0.092 Uiso 0.5 1 d G . . . . C00Z C -0.01915(19) 0.24578(12) 0.40587(10) 0.0206(5) Uani 1 1 d . . . . . C010 C 0.1879(2) 0.60429(12) 0.37802(11) 0.0211(5) Uani 1 1 d . . . . . H010 H 0.200270 0.616433 0.345262 0.025 Uiso 1 1 calc R . . . . C011 C 0.63958(19) 0.36933(12) 0.40571(10) 0.0193(5) Uani 1 1 d . . . . . C012 C 0.2033(2) 0.46917(13) 0.62489(10) 0.0229(6) Uani 1 1 d . . . . . H01A H 0.251341 0.503572 0.625748 0.028 Uiso 1 1 calc R . . . . H01B H 0.180544 0.461385 0.658740 0.028 Uiso 1 1 calc R . . . . C013 C 0.4301(2) 0.45283(12) 0.59239(9) 0.0206(5) Uani 1 1 d . . . . . H01C H 0.406940 0.495529 0.593323 0.025 Uiso 1 1 calc R . . . . H01D H 0.500394 0.451218 0.604718 0.025 Uiso 1 1 calc R . . . . C014 C 0.0965(2) 0.46231(13) 0.29871(10) 0.0227(5) Uani 1 1 d . . . . . H01E H 0.132935 0.486673 0.323544 0.027 Uiso 1 1 calc R . . . . H01F H 0.036513 0.485732 0.288093 0.027 Uiso 1 1 calc R . . . . C015 C 0.0967(2) 0.61526(12) 0.45219(11) 0.0219(5) Uani 1 1 d . . . . . H015 H 0.046899 0.635649 0.470931 0.026 Uiso 1 1 calc R . . . . C016 C 0.55655(19) 0.35331(11) 0.37677(9) 0.0177(5) Uani 1 1 d . . . . . H016 H 0.567859 0.340377 0.344123 0.021 Uiso 1 1 calc R . . . . C017 C 0.3620(2) 0.41347(13) 0.62406(9) 0.0211(5) Uani 1 1 d . . . . . H01G H 0.387627 0.371269 0.624047 0.025 Uiso 1 1 calc R . . . . H01H H 0.363876 0.428568 0.658136 0.025 Uiso 1 1 calc R . . . . C018 C 0.1128(2) 0.48607(13) 0.59340(10) 0.0228(6) Uani 1 1 d . . . . . H01I H 0.062767 0.452716 0.593553 0.027 Uiso 1 1 calc R . . . . H01J H 0.080105 0.523014 0.606484 0.027 Uiso 1 1 calc R . . . . C019 C 0.1186(2) 0.63685(12) 0.40567(11) 0.0235(6) Uani 1 1 d . . . . . C01A C 0.2768(2) 0.31248(13) 0.29505(10) 0.0232(6) Uani 1 1 d . . . . . H01K H 0.221245 0.318341 0.318719 0.028 Uiso 1 1 calc R . . . . H01L H 0.273305 0.270234 0.282869 0.028 Uiso 1 1 calc R . . . . C01B C 0.4009(2) 0.48528(13) 0.29964(10) 0.0242(6) Uani 1 1 d . . . . . H01M H 0.420936 0.453632 0.323450 0.029 Uiso 1 1 calc R . . . . H01N H 0.462758 0.506832 0.289207 0.029 Uiso 1 1 calc R . . . . C01C C 0.3519(2) 0.45522(14) 0.25532(11) 0.0271(6) Uani 1 1 d . . . . . H01O H 0.334737 0.487011 0.231110 0.033 Uiso 1 1 calc R . . . . H01P H 0.401656 0.427679 0.240031 0.033 Uiso 1 1 calc R . . . . C01D C 0.0712(2) 0.69404(14) 0.38538(14) 0.0349(8) Uani 1 1 d . . . . . H01Q H 0.122977 0.725511 0.382086 0.052 Uiso 1 1 calc GR . . . . H01R H 0.018371 0.708192 0.407654 0.052 Uiso 1 1 calc GR . . . . H01S H 0.041387 0.685472 0.353269 0.052 Uiso 1 1 calc GR . . . . C01E C -0.0868(2) 0.19572(14) 0.38651(12) 0.0318(7) Uani 1 1 d . . . . . H01T H -0.084891 0.161136 0.409000 0.048 Uiso 1 1 calc GR . . . . H01U H -0.062979 0.182885 0.354251 0.048 Uiso 1 1 calc GR . . . . H01V H -0.156211 0.210775 0.383753 0.048 Uiso 1 1 calc GR . . . . C01F C 0.7462(2) 0.36042(14) 0.38743(12) 0.0287(6) Uani 1 1 d . . . . . H01W H 0.794112 0.368924 0.413938 0.043 Uiso 1 1 calc GR . . . . H01X H 0.758788 0.388130 0.360116 0.043 Uiso 1 1 calc GR . . . . H01Y H 0.754703 0.318441 0.376400 0.043 Uiso 1 1 calc GR . . . . C01G C 0.1653(2) 0.45206(14) 0.25495(10) 0.0266(6) Uani 1 1 d . . . . . H01Z H 0.128055 0.428086 0.230164 0.032 Uiso 1 1 calc R . . . . H H 0.181443 0.491899 0.240200 0.032 Uiso 1 1 calc R . . . . C01H C 0.2632(2) 0.35632(14) 0.25233(10) 0.0264(6) Uani 1 1 d . . . . . H01 H 0.319207 0.350164 0.229008 0.032 Uiso 1 1 calc R . . . . HA H 0.199426 0.346246 0.235118 0.032 Uiso 1 1 calc R . . . . O0AA O 0.0936(9) 0.6488(4) 0.2418(3) 0.140(5) Uani 0.683(8) 1 d . . . A 1 H0AA H 0.051901 0.625834 0.256431 0.210 Uiso 0.683(8) 1 d G . . A 1 H0AB H 0.105650 0.679804 0.259350 0.210 Uiso 0.683(8) 1 d G . . A 1 O0AB O -0.0776(9) 0.5845(4) 0.2798(4) 0.063(4) Uani 0.317(8) 1 d . . . A 2 H0AC H -0.105187 0.612234 0.262832 0.095 Uiso 0.317(8) 1 d G . . A 2 H0AD H -0.014028 0.589830 0.280350 0.095 Uiso 0.317(8) 1 d G . . A 2 O1 O 0.2898(5) 0.61809(19) 0.25357(15) 0.1084(18) Uani 1 1 d . . . . . H1A H 0.335792 0.644973 0.253039 0.163 Uiso 1 1 d G . . . . H1B H 0.296171 0.596603 0.279208 0.163 Uiso 1 1 d G . . . . O1AA O 0.4402(13) 0.6964(4) 0.2380(6) 0.246(15) Uani 0.5 1 d . . . B 1 O1AB O 0.580(2) 0.6259(5) 0.2375(5) 0.291(15) Uani 0.5 1 d . . . C 2 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 Yb01 0.01290(5) 0.01346(5) 0.01438(5) -0.00024(4) 0.00413(3) 0.00072(4) O002 0.0138(8) 0.0170(8) 0.0169(8) -0.0009(7) 0.0053(7) 0.0004(7) O003 0.0172(9) 0.0131(8) 0.0192(9) 0.0013(7) 0.0010(7) -0.0005(7) O004 0.0135(8) 0.0151(8) 0.0229(9) 0.0025(7) 0.0051(7) 0.0034(6) N005 0.0167(10) 0.0157(10) 0.0139(9) 0.0023(8) 0.0045(8) 0.0021(8) N006 0.0187(10) 0.0193(10) 0.0174(9) -0.0016(9) 0.0048(8) -0.0006(9) N007 0.0175(10) 0.0138(10) 0.0173(10) -0.0011(8) 0.0021(8) -0.0009(8) O008 0.048(2) 0.0215(15) 0.0344(18) 0.000 0.0024(15) 0.000 N009 0.0185(11) 0.0239(11) 0.0180(10) 0.0008(9) 0.0025(9) -0.0007(9) N00A 0.0149(10) 0.0173(10) 0.0202(10) -0.0035(8) 0.0059(8) 0.0003(8) N00B 0.0150(10) 0.0204(11) 0.0220(11) 0.0051(9) 0.0021(8) 0.0014(8) C00C 0.0152(11) 0.0138(11) 0.0170(11) -0.0006(9) 0.0040(9) 0.0010(9) N00D 0.0151(11) 0.0278(12) 0.0246(12) 0.0066(10) 0.0048(9) 0.0021(9) C00E 0.0165(12) 0.0146(11) 0.0193(12) 0.0011(9) 0.0058(10) 0.0015(9) C00F 0.0166(12) 0.0112(10) 0.0178(11) 0.0024(9) 0.0044(9) 0.0015(9) C00G 0.0149(11) 0.0133(10) 0.0176(11) 0.0018(9) 0.0042(9) 0.0009(9) C00H 0.0098(10) 0.0152(11) 0.0191(12) -0.0007(9) 0.0046(9) 0.0015(8) N00I 0.0178(11) 0.0331(13) 0.0237(11) 0.0070(11) 0.0044(9) 0.0004(10) C00J 0.0161(12) 0.0167(11) 0.0183(12) 0.0036(9) 0.0048(9) 0.0023(9) C00K 0.0188(12) 0.0138(12) 0.0243(13) 0.0021(10) 0.0017(10) -0.0013(9) C00L 0.0117(11) 0.0168(11) 0.0202(12) 0.0015(9) 0.0019(9) 0.0009(8) C00M 0.0142(12) 0.0161(11) 0.0249(13) -0.0013(10) 0.0032(10) -0.0006(9) C00N 0.0158(11) 0.0103(10) 0.0180(11) 0.0023(9) 0.0051(9) 0.0025(8) C00O 0.0120(11) 0.0150(11) 0.0243(13) 0.0026(10) 0.0023(10) -0.0008(9) C00P 0.0138(11) 0.0170(12) 0.0237(13) 0.0045(10) 0.0023(10) 0.0010(9) C00Q 0.0146(12) 0.0183(12) 0.0231(13) 0.0007(10) 0.0039(10) -0.0012(9) C00R 0.0240(13) 0.0184(12) 0.0143(11) 0.0044(10) 0.0025(10) -0.0008(10) C00S 0.0107(11) 0.0174(11) 0.0184(11) 0.0014(9) 0.0030(9) 0.0021(9) C00T 0.0175(11) 0.0149(11) 0.0207(11) 0.0014(10) 0.0017(9) -0.0014(10) C00U 0.0146(12) 0.0188(12) 0.0270(14) -0.0071(10) 0.0056(10) 0.0003(9) C00V 0.0243(14) 0.0256(14) 0.0171(12) 0.0010(11) 0.0054(10) -0.0030(11) C00W 0.0122(11) 0.0126(11) 0.0237(12) -0.0001(9) 0.0033(9) -0.0006(9) C00X 0.0121(11) 0.0238(13) 0.0212(12) 0.0000(10) -0.0002(9) 0.0006(10) O00Y 0.078(3) 0.036(2) 0.070(3) 0.000 0.051(3) 0.000 C00Z 0.0157(12) 0.0195(12) 0.0266(13) 0.0000(10) -0.0030(11) -0.0018(10) C010 0.0155(12) 0.0183(12) 0.0295(14) 0.0058(11) 0.0031(10) -0.0016(10) C011 0.0155(12) 0.0178(12) 0.0248(13) 0.0003(10) 0.0068(10) 0.0006(9) C012 0.0259(14) 0.0251(14) 0.0180(12) -0.0053(11) 0.0069(11) 0.0009(11) C013 0.0197(13) 0.0246(13) 0.0176(12) -0.0051(10) 0.0007(10) -0.0020(10) C014 0.0177(13) 0.0264(14) 0.0238(13) 0.0093(11) 0.0005(10) 0.0016(10) C015 0.0156(12) 0.0170(12) 0.0331(15) -0.0003(11) 0.0035(11) 0.0031(10) C016 0.0191(12) 0.0157(11) 0.0184(12) 0.0007(10) 0.0058(10) 0.0019(9) C017 0.0224(12) 0.0251(13) 0.0159(11) -0.0032(11) 0.0008(9) 0.0011(11) C018 0.0213(13) 0.0250(13) 0.0221(13) -0.0047(11) 0.0094(11) 0.0035(11) C019 0.0151(12) 0.0160(12) 0.0393(16) 0.0047(11) 0.0026(11) 0.0027(10) C01A 0.0181(13) 0.0313(15) 0.0201(13) -0.0005(11) 0.0014(10) -0.0017(11) C01B 0.0156(12) 0.0329(15) 0.0240(13) 0.0060(12) 0.0081(10) 0.0033(11) C01C 0.0196(13) 0.0392(17) 0.0227(13) 0.0047(12) 0.0083(11) -0.0010(12) C01D 0.0275(16) 0.0246(15) 0.053(2) 0.0136(14) 0.0108(14) 0.0105(12) C01E 0.0331(17) 0.0244(14) 0.0377(17) 0.0046(13) -0.0123(13) -0.0085(12) C01F 0.0172(13) 0.0337(16) 0.0352(16) -0.0102(13) 0.0089(12) 0.0002(11) C01G 0.0207(13) 0.0364(16) 0.0227(13) 0.0135(12) 0.0015(11) 0.0024(12) C01H 0.0225(14) 0.0386(16) 0.0182(13) 0.0000(12) 0.0005(11) 0.0008(12) O0AA 0.213(11) 0.085(5) 0.123(6) 0.037(4) 0.093(6) 0.073(6) O0AB 0.085(8) 0.039(5) 0.065(7) 0.009(5) 0.033(6) 0.003(5) O1 0.209(6) 0.063(3) 0.053(2) 0.0065(19) -0.011(3) 0.054(3) O1AA 0.51(4) 0.051(4) 0.181(18) -0.035(8) 0.20(2) -0.116(10) O1AB 0.63(4) 0.099(9) 0.141(12) 0.046(8) 0.189(18) 0.181(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 '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 O002 Yb01 O004 85.48(6) . . ? O002 Yb01 N005 89.37(7) . . ? O002 Yb01 N006 128.72(7) . . ? O002 Yb01 N007 74.37(7) . . ? O002 Yb01 N00A 158.81(7) . . ? O002 Yb01 C00W 97.05(6) . . ? O003 Yb01 O002 86.91(7) . . ? O003 Yb01 O004 86.53(7) . . ? O003 Yb01 N005 74.34(7) . . ? O003 Yb01 N006 127.57(7) . . ? O003 Yb01 N007 160.64(7) . . ? O003 Yb01 N00A 86.32(7) . . ? O003 Yb01 C00W 75.03(6) . . ? O004 Yb01 N005 160.44(7) . . ? O004 Yb01 N006 127.20(7) . . ? O004 Yb01 N007 87.12(7) . . ? O004 Yb01 N00A 74.09(7) . . ? O004 Yb01 C00W 16.84(6) . . ? N005 Yb01 N006 69.92(7) . . ? N005 Yb01 N007 109.64(7) . . ? N005 Yb01 N00A 108.03(7) . . ? N005 Yb01 C00W 148.28(7) . . ? N006 Yb01 C00W 125.35(7) . . ? N007 Yb01 N006 70.06(7) . . ? N007 Yb01 N00A 109.42(7) . . ? N007 Yb01 C00W 101.99(7) . . ? N00A Yb01 N006 70.30(7) . . ? N00A Yb01 C00W 61.79(7) . . ? C00N O002 Yb01 136.82(16) . . ? C00H O003 Yb01 136.52(16) . . ? C00W O004 Yb01 134.22(15) . . ? C00E N005 Yb01 129.65(17) . . ? C00E N005 C00R 117.2(2) . . ? C00R N005 Yb01 113.11(15) . . ? C00V N006 Yb01 110.18(15) . . ? C00V N006 C012 109.22(19) . . ? C00V N006 C017 108.8(2) . . ? C012 N006 Yb01 109.47(16) . . ? C017 N006 Yb01 109.86(14) . . ? C017 N006 C012 109.3(2) . . ? C00T N007 Yb01 129.60(18) . . ? C00T N007 C013 117.0(2) . . ? C013 N007 Yb01 113.34(15) . . ? C00J N009 C01A 116.2(2) . . ? C00U N00A Yb01 128.86(18) . . ? C00U N00A C018 117.8(2) . . ? C018 N00A Yb01 113.21(16) . . ? C00L N00B C014 115.4(2) . . ? C00H C00C C00E 122.0(2) . . ? C00K C00C C00E 118.4(2) . . ? C00K C00C C00H 119.6(2) . . ? C00P N00D C01B 117.3(2) . . ? N005 C00E C00C 125.9(2) . . ? C00N C00F C00J 117.1(2) . . ? C016 C00F C00J 123.1(2) . . ? C016 C00F C00N 119.8(2) . . ? C00N C00G C00T 122.5(2) . . ? C00Q C00G C00N 119.2(2) . . ? C00Q C00G C00T 118.3(2) . . ? O003 C00H C00C 122.3(2) . . ? O003 C00H C00S 120.0(2) . . ? C00C C00H C00S 117.7(2) . . ? C01C N00I C01G 114.7(2) . . ? C01C N00I C01H 115.3(2) . . ? C01H N00I C01G 114.8(2) . . ? N009 C00J C00F 124.7(2) . . ? C00Z C00K C00C 122.3(2) . . ? N00B C00L C00S 124.4(2) . . ? C00W C00M C00U 122.1(2) . . ? C015 C00M C00U 118.6(2) . . ? C015 C00M C00W 119.4(2) . . ? O002 C00N C00F 119.8(2) . . ? O002 C00N C00G 122.3(2) . . ? C00G C00N C00F 117.9(2) . . ? C00W C00O C00P 116.6(2) . . ? C010 C00O C00P 123.0(2) . . ? C010 C00O C00W 120.3(2) . . ? N00D C00P C00O 125.1(2) . . ? C011 C00Q C00G 122.6(3) . . ? N005 C00R C00V 108.4(2) . . ? C00H C00S C00L 116.4(2) . . ? C00X C00S C00H 119.8(2) . . ? C00X C00S C00L 123.8(2) . . ? N007 C00T C00G 125.8(2) . . ? N00A C00U C00M 125.8(2) . . ? N006 C00V C00R 111.0(2) . . ? O004 C00W Yb01 28.93(10) . . ? O004 C00W C00M 122.4(2) . . ? O004 C00W C00O 120.0(2) . . ? C00M C00W Yb01 99.88(16) . . ? C00O C00W Yb01 138.93(17) . . ? C00O C00W C00M 117.5(2) . . ? C00Z C00X C00S 122.6(2) . . ? C00K C00Z C01E 121.9(2) . . ? C00X C00Z C00K 117.4(2) . . ? C00X C00Z C01E 120.7(3) . . ? C019 C010 C00O 122.1(3) . . ? C00Q C011 C016 117.4(2) . . ? C00Q C011 C01F 121.7(3) . . ? C016 C011 C01F 120.9(2) . . ? N006 C012 C018 111.6(2) . . ? N007 C013 C017 108.1(2) . . ? N00B C014 C01G 112.2(2) . . ? C019 C015 C00M 122.6(2) . . ? C00F C016 C011 122.4(2) . . ? N006 C017 C013 111.3(2) . . ? N00A C018 C012 108.4(2) . . ? C010 C019 C01D 120.3(3) . . ? C015 C019 C010 117.5(2) . . ? C015 C019 C01D 122.2(3) . . ? N009 C01A C01H 111.1(2) . . ? N00D C01B C01C 111.9(2) . . ? N00I C01C C01B 114.3(2) . . ? N00I C01G C014 114.6(2) . . ? N00I C01H C01A 114.3(2) . . ? 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 Yb01 O002 2.1580(17) . ? Yb01 O003 2.1522(18) . ? Yb01 O004 2.1663(17) . ? Yb01 N005 2.420(2) . ? Yb01 N006 2.567(2) . ? Yb01 N007 2.426(2) . ? Yb01 N00A 2.426(2) . ? Yb01 C00W 3.209(2) . ? O002 C00N 1.302(3) . ? O003 C00H 1.302(3) . ? O004 C00W 1.298(3) . ? N005 C00E 1.287(3) . ? N005 C00R 1.470(3) . ? N006 C00V 1.491(3) . ? N006 C012 1.493(3) . ? N006 C017 1.492(3) . ? N007 C00T 1.286(3) . ? N007 C013 1.471(3) . ? N009 C00J 1.275(3) . ? N009 C01A 1.466(3) . ? N00A C00U 1.283(3) . ? N00A C018 1.471(3) . ? N00B C00L 1.276(3) . ? N00B C014 1.466(3) . ? C00C C00E 1.455(4) . ? C00C C00H 1.422(3) . ? C00C C00K 1.404(3) . ? N00D C00P 1.278(3) . ? N00D C01B 1.459(3) . ? C00F C00J 1.464(4) . ? C00F C00N 1.426(3) . ? C00F C016 1.395(3) . ? C00G C00N 1.425(4) . ? C00G C00Q 1.407(3) . ? C00G C00T 1.453(3) . ? C00H C00S 1.425(3) . ? N00I C01C 1.463(4) . ? N00I C01G 1.471(4) . ? N00I C01H 1.469(4) . ? C00K C00Z 1.394(4) . ? C00L C00S 1.465(3) . ? C00M C00U 1.455(4) . ? C00M C00W 1.426(3) . ? C00M C015 1.405(4) . ? C00O C00P 1.461(3) . ? C00O C00W 1.424(4) . ? C00O C010 1.396(4) . ? C00Q C011 1.388(4) . ? C00R C00V 1.518(4) . ? C00S C00X 1.394(4) . ? C00X C00Z 1.392(4) . ? C00Z C01E 1.515(4) . ? C010 C019 1.391(4) . ? C011 C016 1.398(4) . ? C011 C01F 1.512(4) . ? C012 C018 1.519(4) . ? C013 C017 1.523(4) . ? C014 C01G 1.524(4) . ? C015 C019 1.390(4) . ? C019 C01D 1.513(4) . ? C01A C01H 1.527(4) . ? C01B C01C 1.524(4) . ? O1 O1AB 1.75(3) 2_655 ? O1AA O1AA 1.71(4) 2_655 ?