#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:51:19 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242547 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132600.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_4132600 loop_ _publ_author_name 'Collet, Guillaume' 'Lathion, Timoth\'ee' 'Besnard, C\'eline' 'Piguet, Claude' 'Petoud, St\'ephane' _publ_section_title ; On-Demand Degradation of Metal-Organic Framework Based on Photocleavable Dianthracene-Based Ligand. ; _journal_issue 34 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10820 _journal_page_last 10828 _journal_paper_doi 10.1021/jacs.8b05047 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety 'C70.78 H59.56 N2 O15 Yb2' _chemical_formula_sum 'C70.77 H59.54 N2 O15 Yb2' _chemical_formula_weight 1524.06 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2018-05-09 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492) ; _cell_angle_alpha 84.612(3) _cell_angle_beta 80.119(3) _cell_angle_gamma 64.846(3) _cell_formula_units_Z 2 _cell_length_a 16.6368(5) _cell_length_b 18.0871(6) _cell_length_c 19.3244(7) _cell_measurement_reflns_used 11849 _cell_measurement_temperature 180(2) _cell_measurement_theta_max 73.3730 _cell_measurement_theta_min 3.4890 _cell_volume 5184.0(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _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 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 180.15 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4679 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 100.00 158.00 1.00 5.00 -- 110.40 111.00 -30.00 58 2 \w 114.00 140.00 1.00 5.00 -- 110.40 111.00 30.00 26 3 \w 112.00 177.00 1.00 5.00 -- 110.40 120.00 -8.00 65 4 \w 94.00 129.00 1.00 1.50 -- 37.69 178.00 0.00 35 5 \w 63.00 89.00 1.00 1.50 -- 37.69 178.00 30.00 26 6 \w 146.00 172.00 1.00 5.00 -- 110.40 61.00-180.00 26 7 \w 96.00 133.00 1.00 5.00 -- 110.40 -77.00-120.00 37 8 \w 57.00 112.00 1.00 5.00 -- 110.40-111.00 -60.00 55 9 \w 50.00 115.00 1.00 5.00 -- 110.40-111.00 60.00 65 10 \w 79.00 105.00 1.00 5.00 -- 110.40 -94.00 150.00 26 11 \w 39.00 147.00 1.00 5.00 -- 110.40 -30.00 30.00 108 12 \w 29.00 54.00 1.00 5.00 -- 110.40-111.00 -60.00 25 13 \w 32.00 141.00 1.00 5.00 -- 110.40 -45.00-120.00 109 14 \w 27.00 144.00 1.00 5.00 -- 110.40 -77.00 60.00 117 15 \w 19.00 177.00 1.00 5.00 -- 110.40 0.00 150.00 158 16 \w -28.00 65.00 1.00 1.50 -- 37.69 -57.00 60.00 93 17 \w -67.00 37.00 1.00 1.50 -- -37.69 38.00-120.00 104 18 \w -68.00 35.00 1.00 1.50 -- -37.69 38.00 -30.00 103 19 \w -105.00 -34.00 1.00 1.50 -- -37.69 178.00 -90.00 71 20 \w -129.00 -97.00 1.00 1.50 -- -37.69 178.00 0.00 32 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0380376000 _diffrn_orient_matrix_UB_12 0.0716320000 _diffrn_orient_matrix_UB_13 0.0508491000 _diffrn_orient_matrix_UB_21 0.0030882000 _diffrn_orient_matrix_UB_22 0.0589872000 _diffrn_orient_matrix_UB_23 -0.0622728000 _diffrn_orient_matrix_UB_31 -0.0961120000 _diffrn_orient_matrix_UB_32 0.0157711000 _diffrn_orient_matrix_UB_33 -0.0093990000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0396 _diffrn_reflns_av_unetI/netI 0.0653 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 36773 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.691 _diffrn_reflns_theta_min 2.966 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.6 _exptl_absorpt_correction_T_max 0.884 _exptl_absorpt_correction_T_min 0.740 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.976 _exptl_crystal_description plate _exptl_crystal_F_000 1516 _exptl_crystal_size_max 0.126 _exptl_crystal_size_mid 0.069 _exptl_crystal_size_min 0.036 _refine_diff_density_max 3.213 _refine_diff_density_min -1.291 _refine_diff_density_rms 0.117 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.964 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 897 _refine_ls_number_reflns 20325 _refine_ls_number_restraints 170 _refine_ls_restrained_S_all 0.962 _refine_ls_R_factor_all 0.0735 _refine_ls_R_factor_gt 0.0590 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1611 _refine_ls_wR_factor_ref 0.1744 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14845 _reflns_number_total 20325 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b05047_si_004.cif _cod_data_source_block mofants1b _cod_database_code 4132600 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'Yb2 C80 H58 N4 O17' _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. ; _symmetry_space_group_name_h-m_alt 'P -1' _cell_oxdiff_angle_alpha 84.612(3) _cell_oxdiff_angle_beta 80.119(3) _cell_oxdiff_angle_gamma 64.846(3) _cell_oxdiff_length_a 16.6368(5) _cell_oxdiff_length_b 18.0871(6) _cell_oxdiff_length_c 19.3244(7) _cell_oxdiff_measurement_reflns_used 11849 _cell_oxdiff_volume 5184.0(3) _reflns_odcompleteness_completeness 99.92 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 67.29 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C53-C52 1.5 with sigma of 0.02 Yb2-O14B \\sim Yb2-O14A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C10B) = Uanis(C7A) Uanis(C10A) = Uanis(C8B) Uanis(N7B) = Uanis(N8A) Uanis(O7A) = Uanis(O7B) 4. Rigid body (RIGU) restrains O14B, N3B, C4B, C1B, C5B, C2B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O14A, N3A, C4A, C1A, C5A, C2A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O7B, C6B, C10B, N7B, C9B, C8B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O7A, C6A, C7A, N8A, C9A, C10A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C51, C50, O9, O5 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O15, C52, O8, C53 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(O7A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(N8A)=Sof(C9A)= Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1) Sof(O7B)=Sof(C6B)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(N7B)=Sof(C9B)= Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=FVAR(1) Sof(O14A)=Sof(N3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C1A)=Sof(C5A)= Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C2A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=Sof(H50)= 1-FVAR(2) Sof(O14B)=Sof(N3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C1B)=Sof(C5B)= Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C51)= Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(2) Sof(H52)=1-FVAR(3) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(3) 6.a Free rotating group: O7B(C6B,C10B,N7B,C9B,C8B), O7A(C6A,C7A,N8A,C9A,C10A) 6.b Rotating group: O13(H13A,H13B) 6.c Ternary CH refined with riding coordinates: C24(H24), C39(H39), C54(H54), C9(H9) 6.d Me refined with riding coordinates: C2B(H2BA,H2BB,H2BC) 6.e Aromatic/amide H refined with riding coordinates: C4(H4), C7(H7), C44(H44), C41(H41), C35(H35), C36(H36), C14(H14), C29(H29), C34(H34), C5(H5), C42(H42), C37(H37), C59(H59), C6(H6), C58(H58), C52(H52), C28(H28), C13(H13), C2AA(H2AA), C12(H12), C43(H43), C0AA(H0AA), C22(H22), C11(H11), C49(H49), C57(H57), C1AA(H1AA), C56(H56), C26(H26), C19(H19), C27(H27), C20(H20), C21(H21), C50(H50) 6.f Idealised Me refined as rotating group: C10B(H10A,H10B,H10C), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC), C7A(H7AA,H7AB, H7AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C2A(H2AB,H2AC,H2AD), C4B(H4BA,H4BB,H4BC), C5B(H5BA,H5BB, H5BC), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C) ; _shelx_res_file ; TITL mofants1b_a.res in P-1 mofants1b.res created by SHELXL-2017/1 at 12:14:37 on 09-May-2018 REM Old TITL Mofants1b in P-1 REM SHELXT solution in P-1 REM R1 0.192, Rweak 0.008, Alpha 0.059, Orientation as input REM Formula found by SHELXT: Yb2 C83 CELL 1.54184 16.636786 18.087148 19.324417 84.6118 80.1193 64.8456 ZERR 2 0.00054 0.000646 0.000694 0.0029 0.0029 0.0033 LATT 1 SFAC C H N O Yb UNIT 141.54 119.08 4 30 4 DFIX 1.5 C53 C52 SADI Yb2 O14B Yb2 O14A RIGU O14B N3B C4B C1B C5B C2B RIGU O14A N3A C4A C1A C5A C2A RIGU O7B C6B C10B N7B C9B C8B RIGU O7A C6A C7A N8A C9A C10A RIGU C51 C50 O9 O5 RIGU O15 C52 O8 C53 EADP C10B C7A EADP C10A C8B EADP N7B N8A EADP O7A O7B L.S. 20 PLAN 40 TEMP -93 BIND Yb2 O9 FREE Yb2 C52 FREE Yb2 C46 BIND Yb1 O5 FREE Yb1 C16 FREE Yb1 C1 FREE Yb1 C52 BIND C52 C53 BIND C50 C51 BOND $H list 4 MORE -2 CONF ABIN fmap 2 acta OMIT $H OMIT 2 0 0 OMIT 0 2 1 OMIT 2 1 1 OMIT 1 4 0 OMIT -1 0 1 OMIT 3 4 0 OMIT -2 1 0 OMIT -2 0 1 OMIT -3 -4 1 OMIT -4 -1 2 OMIT 3 0 1 OMIT 2 2 0 OMIT -2 2 1 OMIT 0 1 4 OMIT 0 2 4 OMIT 0 -2 1 OMIT -2 -1 1 OMIT -3 2 0 REM REM REM WGHT 0.107000 FVAR 2.63100 0.46534 0.48616 0.29170 YB1 5 0.214337 0.477759 0.220774 11.00000 0.04333 0.07685 = 0.02668 -0.00689 0.00405 -0.03338 YB2 5 0.430801 0.241194 0.212199 11.00000 0.07222 0.06787 = 0.04886 -0.00683 -0.00118 -0.03609 O15 4 0.277044 0.338496 0.205728 11.00000 0.05262 0.06532 = 0.04513 -0.00903 0.00336 -0.02989 O4 4 0.102579 0.556400 0.308580 11.00000 0.06028 0.07516 = 0.03734 -0.01217 0.01297 -0.02923 O3 4 0.152029 0.423350 0.323795 11.00000 0.06083 0.07762 = 0.03223 -0.01194 0.01008 -0.03394 C46 1 0.460712 0.123247 0.122170 11.00000 0.06633 0.06375 = 0.05323 -0.00595 0.00147 -0.03400 O2 4 0.091366 0.467837 0.184896 11.00000 0.04678 0.11064 = 0.03660 -0.00578 -0.00169 -0.04615 O11 4 0.426029 0.197052 0.103196 11.00000 0.07748 0.06156 = 0.06129 -0.01239 -0.00044 -0.03499 O8 4 0.293605 0.219388 0.246741 11.00000 0.13635 0.08657 = 0.08276 -0.00886 0.04040 -0.07057 O10 4 0.453836 0.332898 0.133649 11.00000 0.05833 0.06371 = 0.04915 -0.00428 0.01024 -0.03491 O6 4 0.345019 0.456140 0.152056 11.00000 0.04477 0.07702 = 0.04935 -0.00296 0.01166 -0.03033 C4 1 -0.074201 0.604616 0.144646 11.00000 0.05641 0.07767 = 0.03995 -0.00822 -0.00046 -0.03054 AFIX 43 H4 2 -0.030262 0.610847 0.166135 11.00000 -1.20000 AFIX 0 O5 4 0.307607 0.460079 0.299504 11.00000 0.05581 0.09098 = 0.04028 -0.01051 -0.00844 -0.03450 O12 4 0.473991 0.102169 0.183508 11.00000 0.09742 0.07249 = 0.05661 -0.00853 0.00100 -0.04059 C7 1 -0.204578 0.585992 0.084959 11.00000 0.04274 0.09192 = 0.04292 -0.00288 -0.00001 -0.03068 AFIX 43 H7 2 -0.249171 0.579431 0.064626 11.00000 -1.20000 AFIX 0 O1 4 0.176644 0.502946 0.104445 11.00000 0.07856 0.14555 = 0.03989 0.01787 -0.01937 -0.07758 C24 1 -0.063326 0.579501 0.542550 11.00000 0.06713 0.06811 = 0.03572 -0.00805 0.00617 -0.02978 AFIX 13 H24 2 -0.104988 0.623101 0.576110 11.00000 -1.20000 AFIX 0 C17 1 0.049700 0.507670 0.419677 11.00000 0.05822 0.07602 = 0.02990 -0.00846 0.00646 -0.03286 C3 1 -0.047935 0.546647 0.094769 11.00000 0.04417 0.07486 = 0.02811 -0.00147 -0.00028 -0.03050 C15 1 0.057520 0.404628 0.061695 11.00000 0.04826 0.07390 = 0.03104 -0.00792 0.00474 -0.03101 C44 1 0.575662 0.413652 0.148824 11.00000 0.06188 0.08560 = 0.04399 -0.00530 -0.00335 -0.04198 AFIX 43 H44 2 0.532779 0.408159 0.185850 11.00000 -1.20000 AFIX 0 C38 1 0.548712 0.407410 -0.061088 11.00000 0.04809 0.06614 = 0.03519 -0.00943 0.00590 -0.02878 C2 1 0.050274 0.490993 0.068427 11.00000 0.04262 0.07177 = 0.03129 -0.00801 0.00411 -0.02947 C39 1 0.593587 0.460988 -0.046749 11.00000 0.04184 0.07497 = 0.04225 -0.01146 0.00695 -0.03240 AFIX 13 H39 2 0.650928 0.445306 -0.080143 11.00000 -1.20000 AFIX 0 C33 1 0.487352 0.395316 -0.007858 11.00000 0.04383 0.06844 = 0.03681 -0.00956 -0.00090 -0.02762 C41 1 0.700426 0.435739 0.040375 11.00000 0.04806 0.09330 = 0.06098 -0.00005 -0.00157 -0.04056 AFIX 43 H41 2 0.741916 0.444032 0.003651 11.00000 -1.20000 AFIX 0 C45 1 0.556762 0.429977 0.080725 11.00000 0.04034 0.06390 = 0.04198 -0.00813 -0.00104 -0.02613 C35 1 0.465323 0.308829 -0.083936 11.00000 0.07040 0.07116 = 0.04989 -0.00914 -0.01100 -0.03401 AFIX 43 H35 2 0.436700 0.275416 -0.091860 11.00000 -1.20000 AFIX 0 C36 1 0.527362 0.321463 -0.137287 11.00000 0.08165 0.07370 = 0.04715 -0.01253 0.00100 -0.03711 AFIX 43 H36 2 0.540860 0.296712 -0.181535 11.00000 -1.20000 AFIX 0 C18 1 -0.048157 0.558053 0.414378 11.00000 0.06203 0.08104 = 0.03587 0.00088 0.00482 -0.03510 C23 1 -0.104993 0.593741 0.476442 11.00000 0.05746 0.07722 = 0.04282 -0.00190 0.00952 -0.02118 C40 1 0.617390 0.441755 0.026258 11.00000 0.04270 0.06206 = 0.04478 -0.00268 0.00023 -0.02854 C54 1 0.518612 -0.093746 0.009970 11.00000 0.07722 0.06341 = 0.05064 -0.00757 0.00623 -0.03581 AFIX 13 H54 2 0.531193 -0.152683 0.007250 11.00000 -1.20000 AFIX 0 C14 1 0.128700 0.334452 0.081195 11.00000 0.06033 0.08261 = 0.03872 -0.00555 -0.00319 -0.02496 AFIX 43 H14 2 0.175516 0.339030 0.099967 11.00000 -1.20000 AFIX 0 C29 1 0.160380 0.561081 0.445332 11.00000 0.08282 0.11874 = 0.04445 -0.00778 -0.00111 -0.06416 AFIX 43 H29 2 0.199236 0.536150 0.403975 11.00000 -1.20000 AFIX 0 C55 1 0.429993 -0.053101 0.056752 11.00000 0.08343 0.06760 = 0.04917 -0.00013 0.00532 -0.04016 C8 1 -0.114163 0.537200 0.063247 11.00000 0.04466 0.08543 = 0.03195 -0.00354 0.00251 -0.03191 C34 1 0.446051 0.345443 -0.019543 11.00000 0.05463 0.06769 = 0.04452 -0.00630 -0.00394 -0.03166 AFIX 43 H34 2 0.404552 0.336563 0.016805 11.00000 -1.20000 AFIX 0 O9 4 0.420376 0.336402 0.284617 11.00000 0.08455 0.08865 = 0.06308 -0.01765 -0.02185 -0.03323 C9 1 -0.083265 0.475813 0.007442 11.00000 0.04514 0.07877 = 0.03240 -0.00493 0.00348 -0.03257 AFIX 13 H9 2 -0.135146 0.463622 0.002188 11.00000 -1.20000 AFIX 0 O13 4 0.456632 0.172284 0.317429 11.00000 0.23223 0.15263 = 0.06200 -0.00877 -0.00486 -0.11318 AFIX 7 H13A 2 0.432982 0.194623 0.358199 11.00000 -1.50000 H13B 2 0.490672 0.120713 0.323339 11.00000 -1.50000 AFIX 0 C5 1 -0.165885 0.655140 0.164394 11.00000 0.06013 0.07538 = 0.04613 -0.01015 0.00093 -0.02098 AFIX 43 H5 2 -0.183506 0.696946 0.197401 11.00000 -1.20000 AFIX 0 C42 1 0.721082 0.417600 0.108364 11.00000 0.06592 0.13507 = 0.06044 0.00901 -0.01159 -0.06306 AFIX 43 H42 2 0.776858 0.413565 0.118171 11.00000 -1.20000 AFIX 0 C37 1 0.568999 0.370443 -0.125019 11.00000 0.06564 0.06763 = 0.04588 -0.01482 0.00512 -0.02971 AFIX 43 H37 2 0.611599 0.378481 -0.160820 11.00000 -1.20000 AFIX 0 C25 1 0.023013 0.590459 0.524178 11.00000 0.07966 0.07845 = 0.03434 -0.00884 0.00856 -0.04018 C59 1 0.330870 0.061724 0.131124 11.00000 0.07274 0.06426 = 0.06833 -0.00086 0.00509 -0.03424 AFIX 43 H59 2 0.318746 0.111001 0.153004 11.00000 -1.20000 AFIX 0 C6 1 -0.229959 0.643542 0.135503 11.00000 0.04929 0.09218 = 0.03959 -0.00277 0.00021 -0.02136 AFIX 43 H6 2 -0.291867 0.675479 0.150625 11.00000 -1.20000 AFIX 0 C58 1 0.266658 0.027445 0.142297 11.00000 0.08087 0.08410 = 0.09472 0.00001 0.01498 -0.03925 AFIX 43 H58 2 0.210223 0.055479 0.170214 11.00000 -1.20000 AFIX 0 C52 1 0.243760 0.289608 0.231336 11.00000 0.08291 0.09112 = 0.05341 -0.02850 0.02219 -0.05443 PART 2 AFIX 43 H52 2 0.180531 0.306762 0.238748 -41.00000 -1.20000 AFIX 0 PART 0 C28 1 0.186450 0.603948 0.488731 11.00000 0.12446 0.17110 = 0.05938 -0.02302 -0.00223 -0.10307 AFIX 43 H28 2 0.242884 0.606903 0.477262 11.00000 -1.20000 AFIX 0 C32 1 0.466837 0.442007 0.059760 11.00000 0.04128 0.06224 = 0.03822 -0.00945 0.00695 -0.03015 C31 1 0.417230 0.407091 0.120548 11.00000 0.05109 0.08203 = 0.03337 -0.00824 0.00192 -0.04270 C4AA 1 0.592541 -0.089663 0.045627 11.00000 0.06957 0.06408 = 0.05347 -0.00017 0.00186 -0.03321 C13 1 0.131467 0.258360 0.073354 11.00000 0.07955 0.08732 = 0.04888 -0.00884 -0.00165 -0.03112 AFIX 43 H13 2 0.180462 0.210594 0.086162 11.00000 -1.20000 AFIX 0 C47 1 0.482304 0.055875 0.069611 11.00000 0.06833 0.06560 = 0.05541 -0.00838 0.00624 -0.03511 C60 1 0.411084 0.022017 0.087898 11.00000 0.07200 0.05417 = 0.05722 -0.00366 0.00222 -0.03330 C2AA 1 0.673244 -0.156254 0.046886 11.00000 0.07569 0.07212 = 0.05607 -0.00214 0.00407 -0.02647 AFIX 43 H2AA 2 0.684397 -0.205979 0.026247 11.00000 -1.20000 AFIX 0 C12 1 0.061909 0.251644 0.046473 11.00000 0.10824 0.07416 = 0.06724 -0.01394 0.00386 -0.04710 AFIX 43 H12 2 0.062599 0.199426 0.042447 11.00000 -1.20000 AFIX 0 C43 1 0.660093 0.405259 0.162421 11.00000 0.06712 0.11376 = 0.06155 0.00303 -0.01490 -0.05422 AFIX 43 H43 2 0.675408 0.391173 0.208492 11.00000 -1.20000 AFIX 0 C0AA 1 0.723126 -0.076618 0.109365 11.00000 0.07229 0.08572 = 0.07947 0.00284 -0.00479 -0.03155 AFIX 43 H0AA 2 0.768273 -0.072620 0.130939 11.00000 -1.20000 AFIX 0 C10 1 -0.010504 0.397718 0.031518 11.00000 0.05348 0.07563 = 0.03342 -0.00600 0.00083 -0.03537 C22 1 -0.196387 0.640560 0.476979 11.00000 0.06653 0.12256 = 0.05451 0.00358 0.00698 -0.02167 AFIX 43 H22 2 -0.232929 0.666097 0.518926 11.00000 -1.20000 AFIX 0 C11 1 -0.008952 0.322421 0.025461 11.00000 0.07214 0.08295 = 0.04731 -0.00793 -0.00235 -0.04322 AFIX 43 H11 2 -0.055973 0.317883 0.006966 11.00000 -1.20000 AFIX 0 C49 1 0.640745 -0.009671 0.107674 11.00000 0.08303 0.07665 = 0.05766 -0.00466 -0.00256 -0.04100 AFIX 43 H49 2 0.629696 0.040201 0.127996 11.00000 -1.20000 AFIX 0 C57 1 0.285382 -0.046163 0.113026 11.00000 0.08454 0.08415 = 0.09731 0.00858 0.00584 -0.05023 AFIX 43 H57 2 0.242543 -0.068981 0.121941 11.00000 -1.20000 AFIX 0 C1AA 1 0.738823 -0.149274 0.079287 11.00000 0.07464 0.07804 = 0.07592 -0.00344 0.00134 -0.03076 AFIX 43 H1AA 2 0.794894 -0.194925 0.080716 11.00000 -1.20000 AFIX 0 C30 1 0.079637 0.555426 0.462672 11.00000 0.06830 0.08598 = 0.03082 -0.00549 0.00391 -0.03937 C56 1 0.368097 -0.087311 0.069945 11.00000 0.09544 0.07394 = 0.07309 -0.00118 0.00015 -0.05054 AFIX 43 H56 2 0.381340 -0.138040 0.050115 11.00000 -1.20000 AFIX 0 C48 1 0.573783 -0.015940 0.075805 11.00000 0.07131 0.06921 = 0.04972 -0.00284 0.00299 -0.03702 C26 1 0.046924 0.633237 0.566137 11.00000 0.13925 0.10753 = 0.03547 -0.01957 0.01566 -0.07783 AFIX 43 H26 2 0.008070 0.657480 0.607711 11.00000 -1.20000 AFIX 0 C16 1 0.105968 0.493395 0.345064 11.00000 0.05225 0.08094 = 0.03594 -0.00792 0.00054 -0.03442 C1 1 0.110418 0.488200 0.122168 11.00000 0.04563 0.07876 = 0.03620 -0.00917 0.00528 -0.02752 C19 1 -0.087035 0.569666 0.352923 11.00000 0.06657 0.10818 = 0.03965 0.00159 0.00026 -0.04012 AFIX 43 H19 2 -0.050365 0.545685 0.310503 11.00000 -1.20000 AFIX 0 C27 1 0.128232 0.641124 0.547762 11.00000 0.14214 0.15053 = 0.05226 -0.01659 -0.00193 -0.10395 AFIX 43 H27 2 0.143287 0.672196 0.576080 11.00000 -1.20000 AFIX 0 C20 1 -0.180567 0.616875 0.353556 11.00000 0.06932 0.15831 = 0.05522 0.01441 -0.00689 -0.03975 AFIX 43 H20 2 -0.206119 0.625695 0.311521 11.00000 -1.20000 AFIX 0 C21 1 -0.234513 0.650113 0.416123 11.00000 0.06239 0.16083 = 0.06800 0.01805 0.00297 -0.01997 AFIX 43 H21 2 -0.297547 0.679415 0.417356 11.00000 -1.20000 AFIX 6 PART 4 O7B 4 0.198880 0.610622 0.202605 21.00000 0.07783 0.06412 = 0.06733 -0.00859 0.02551 -0.03146 C6B 1 0.197831 0.676846 0.184212 21.00000 0.07130 0.07133 = 0.08986 -0.00658 0.01632 -0.03762 C10B 1 0.173330 0.721069 0.118168 21.00000 0.14580 0.13454 = 0.08968 0.00828 -0.01370 -0.05928 AFIX 137 H10A 2 0.164639 0.685930 0.087268 21.00000 -1.50000 H10B 2 0.221418 0.736490 0.095111 21.00000 -1.50000 H10C 2 0.117535 0.770381 0.127926 21.00000 -1.50000 AFIX 5 N7B 3 0.218628 0.717307 0.230201 21.00000 0.11556 0.08203 = 0.10970 -0.00689 0.00054 -0.04983 C9B 1 0.215284 0.798376 0.218662 21.00000 0.17037 0.09604 = 0.14586 0.02322 -0.04088 -0.08692 AFIX 137 H9BA 2 0.258116 0.799055 0.177167 21.00000 -1.50000 H9BB 2 0.230895 0.814269 0.259833 21.00000 -1.50000 H9BC 2 0.154567 0.836940 0.211139 21.00000 -1.50000 AFIX 5 C8B 1 0.236357 0.677191 0.300666 21.00000 0.14251 0.12788 = 0.08476 0.00494 -0.00224 -0.05618 AFIX 137 H8BA 2 0.204376 0.717775 0.337338 21.00000 -1.50000 H8BB 2 0.300944 0.653935 0.302722 21.00000 -1.50000 H8BC 2 0.215364 0.633584 0.308098 21.00000 -1.50000 AFIX 6 PART 0 PART 5 O7A 4 0.208878 0.601543 0.196366 -21.00000 0.07783 0.06412 = 0.06733 -0.00859 0.02551 -0.03146 C6A 1 0.208191 0.663663 0.215809 -21.00000 0.08235 0.08431 = 0.07964 -0.01399 0.03294 -0.04455 C7A 1 0.227169 0.676328 0.283841 -21.00000 0.14580 0.13454 = 0.08968 0.00828 -0.01370 -0.05928 AFIX 137 H7AA 2 0.245238 0.624953 0.311318 -21.00000 -1.50000 H7AB 2 0.173169 0.718033 0.309322 -21.00000 -1.50000 H7AC 2 0.275809 0.694479 0.276448 -21.00000 -1.50000 AFIX 5 N8A 3 0.190854 0.728875 0.169244 -21.00000 0.11556 0.08203 = 0.10970 -0.00689 0.00054 -0.04983 C9A 1 0.192932 0.805272 0.182123 -21.00000 0.16756 0.08491 = 0.15794 0.00852 -0.02905 -0.07166 AFIX 137 H9AA 2 0.135142 0.840997 0.208058 -21.00000 -1.50000 H9AB 2 0.204153 0.831785 0.137211 -21.00000 -1.50000 H9AC 2 0.240915 0.794937 0.209851 -21.00000 -1.50000 AFIX 5 C10A 1 0.178920 0.715790 0.097101 -21.00000 0.14251 0.12788 = 0.08476 0.00494 -0.00224 -0.05618 AFIX 137 H10D 2 0.237603 0.683510 0.070336 -21.00000 -1.50000 H10E 2 0.150843 0.768774 0.073193 -21.00000 -1.50000 H10F 2 0.140491 0.686512 0.100494 -21.00000 -1.50000 AFIX 0 PART 0 PART -5 O14B 4 0.581331 0.192324 0.200019 31.00000 0.09432 0.10978 = 0.11169 0.03417 -0.03781 -0.05531 PART 0 PART -6 O14A 4 0.580981 0.198110 0.186485 -31.00000 0.05889 0.06355 = 0.07745 0.00336 -0.01367 -0.02152 N3A 3 0.717279 0.195809 0.184990 -31.00000 0.09763 0.20714 = 0.16913 -0.00385 -0.04662 -0.07491 C4A 1 0.706734 0.194618 0.259743 -31.00000 0.16046 0.21449 = 0.17126 -0.02612 -0.07321 -0.09600 AFIX 137 H4AA 2 0.682506 0.154868 0.278764 -31.00000 -1.50000 H4AB 2 0.665289 0.249023 0.276961 -31.00000 -1.50000 H4AC 2 0.765151 0.179145 0.274940 -31.00000 -1.50000 AFIX 0 C1A 1 0.650893 0.196128 0.151770 -31.00000 0.06481 0.07896 = 0.09704 -0.01085 0.00004 -0.03206 C5A 1 0.805633 0.183889 0.140359 -31.00000 0.08228 0.11576 = 0.24482 0.05334 -0.05654 -0.05803 AFIX 137 H5AA 2 0.851283 0.129410 0.150006 -31.00000 -1.50000 H5AB 2 0.824347 0.225424 0.151538 -31.00000 -1.50000 H5AC 2 0.798593 0.189098 0.090574 -31.00000 -1.50000 AFIX 0 C2A 1 0.656569 0.204108 0.072226 -31.00000 0.06531 0.08017 = 0.08880 -0.02438 0.00278 -0.02457 AFIX 137 H2AB 2 0.696481 0.151153 0.051391 -31.00000 -1.50000 H2AC 2 0.680314 0.244597 0.054716 -31.00000 -1.50000 H2AD 2 0.596571 0.221714 0.059311 -31.00000 -1.50000 AFIX 0 PART 0 PART -5 N3B 3 0.701064 0.199110 0.129702 31.00000 0.10443 0.10373 = 0.14182 -0.01858 0.02256 -0.05008 C4B 1 0.673378 0.197293 0.063997 31.00000 0.15400 0.11624 = 0.11144 0.00415 0.00637 -0.04466 AFIX 137 H4BA 2 0.653193 0.153465 0.065565 31.00000 -1.50000 H4BB 2 0.723998 0.187352 0.026178 31.00000 -1.50000 H4BC 2 0.623977 0.249817 0.055241 31.00000 -1.50000 AFIX 0 C1B 1 0.644829 0.201724 0.192132 31.00000 0.08989 0.10174 = 0.11462 -0.02387 0.00075 -0.04886 C5B 1 0.788247 0.216167 0.114270 31.00000 0.09295 0.13589 = 0.23031 0.05870 0.00217 -0.05670 AFIX 137 H5BA 2 0.778454 0.262583 0.081113 31.00000 -1.50000 H5BB 2 0.839144 0.167653 0.093928 31.00000 -1.50000 H5BC 2 0.801151 0.228833 0.158208 31.00000 -1.50000 AFIX 0 C2B 1 0.665106 0.206010 0.273703 31.00000 0.09745 0.26474 = 0.13577 -0.04729 -0.02736 -0.04739 AFIX 33 H2BA 2 0.720155 0.214220 0.270807 31.00000 -1.50000 H2BB 2 0.614631 0.251578 0.298413 31.00000 -1.50000 H2BC 2 0.672341 0.154726 0.299391 31.00000 -1.50000 AFIX 0 PART 0 C50 1 0.379424 0.406474 0.311371 11.00000 0.07033 0.09757 = 0.05960 -0.02952 -0.02089 -0.02916 PART 3 AFIX 43 H50 2 0.407943 0.418655 0.344478 -31.00000 -1.20000 AFIX 0 PART 0 PART 2 C51 1 0.429119 0.437043 0.354496 31.00000 0.15629 0.14197 = 0.28668 -0.12620 -0.17477 0.04504 AFIX 137 H51A 2 0.438833 0.482791 0.329197 31.00000 -1.50000 H51B 2 0.487159 0.392508 0.361233 31.00000 -1.50000 H51C 2 0.392832 0.455186 0.400365 31.00000 -1.50000 AFIX 0 PART 0 PART 1 C53 1 0.153977 0.297166 0.254659 41.00000 0.10993 0.18569 = 0.11079 -0.00726 -0.01004 -0.10681 AFIX 137 H53A 2 0.125514 0.336670 0.292472 41.00000 -1.50000 H53B 2 0.155751 0.243917 0.272105 41.00000 -1.50000 H53C 2 0.119360 0.316070 0.215324 41.00000 -1.50000 AFIX 0 HKLF 4 REM mofants1b_a.res in P-1 REM R1 = 0.0590 for 14845 Fo > 4sig(Fo) and 0.0735 for all 20325 data REM 897 parameters refined using 170 restraints END WGHT 0.1066 0.0000 REM Highest difference peak 3.213, deepest hole -1.291, 1-sigma level 0.117 Q1 1 0.4029 0.2172 0.2417 11.00000 0.05 3.21 Q2 1 0.2377 0.4242 0.2204 11.00000 0.05 2.78 Q3 1 0.1940 0.5360 0.2182 11.00000 0.05 1.55 Q4 1 0.4056 0.2993 0.2184 11.00000 0.05 1.02 Q5 1 0.5018 0.1319 0.3604 11.00000 0.05 1.00 Q6 1 0.4356 0.2987 0.1710 11.00000 0.05 0.65 Q7 1 0.5145 0.2275 0.1992 11.00000 0.05 0.63 Q8 1 0.1417 0.4816 0.2318 11.00000 0.05 0.52 Q9 1 0.5711 0.1676 0.2463 11.00000 0.05 0.51 Q10 1 0.1606 0.7008 0.0977 11.00000 0.05 0.48 Q11 1 0.3941 0.3046 0.3201 11.00000 0.05 0.45 Q12 1 0.8032 0.1508 0.1613 11.00000 0.05 0.45 Q13 1 0.0818 0.6054 0.2713 11.00000 0.05 0.43 Q14 1 0.2041 0.7518 0.2040 11.00000 0.05 0.43 Q15 1 -0.2912 0.6999 0.4198 11.00000 0.05 0.43 Q16 1 -0.2226 0.6162 0.3153 11.00000 0.05 0.42 Q17 1 0.1567 0.7712 0.1257 11.00000 0.05 0.41 Q18 1 0.3474 0.4169 0.1376 11.00000 0.05 0.41 Q19 1 0.2689 0.6426 0.2866 11.00000 0.05 0.40 Q20 1 0.1409 0.7805 0.1108 11.00000 0.05 0.39 Q21 1 0.7241 0.1956 0.1604 11.00000 0.05 0.39 Q22 1 0.1835 0.6770 0.2117 11.00000 0.05 0.38 Q23 1 0.7408 0.1949 0.2415 11.00000 0.05 0.38 Q24 1 0.2606 0.4948 0.2656 11.00000 0.05 0.38 Q25 1 0.3170 0.4235 0.2999 11.00000 0.05 0.37 Q26 1 0.3074 0.4430 0.3105 11.00000 0.05 0.36 Q27 1 -0.2583 0.6761 0.5101 11.00000 0.05 0.36 Q28 1 0.6957 0.2143 0.2437 11.00000 0.05 0.36 Q29 1 0.2412 0.3457 0.2419 11.00000 0.05 0.36 Q30 1 0.5980 0.3911 0.1487 11.00000 0.05 0.35 Q31 1 0.7383 0.2142 0.1501 11.00000 0.05 0.35 Q32 1 0.3240 0.0469 0.1301 11.00000 0.05 0.35 Q33 1 0.6590 0.4614 0.0370 11.00000 0.05 0.34 Q34 1 0.5411 0.3091 -0.1198 11.00000 0.05 0.34 Q35 1 0.2182 0.7951 0.1695 11.00000 0.05 0.34 Q36 1 0.8182 0.1485 0.0947 11.00000 0.05 0.34 Q37 1 0.4632 0.1046 0.2371 11.00000 0.05 0.33 Q38 1 0.1232 0.7466 0.0989 11.00000 0.05 0.33 Q39 1 0.8332 0.1454 0.1156 11.00000 0.05 0.33 Q40 1 0.1433 0.8200 0.2378 11.00000 0.05 0.33 ; _shelx_res_checksum 52521 _shelx_hkl_file ; 0 0 -2 205254. 2871.54 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622.657 197.125 11 -8 11 -13 711.101 287.407 14 -8 11 -14 259.690 169.739 14 -8 10 13 645.923 269.401 13 -8 10 12 2795.77 500.963 13 -8 10 11 4649.89 683.130 13 -8 10 10 1084.46 416.444 13 -8 10 9 6420.41 908.637 13 -8 10 8-386.738 303.322 7 -8 10 8 270.502 383.633 13 -8 10 7 7108.80 787.144 7 -8 10 7 5983.74 923.838 13 -8 10 6 2681.65 561.639 7 -8 10 6 1369.85 549.252 13 -8 10 5 5257.71 722.735 7 -8 10 5 3977.57 799.474 13 -8 10 4 7071.42 829.535 7 -8 10 4 5638.03 922.501 13 -8 10 3 532.839 370.379 7 -8 10 3 749.410 494.325 13 -8 10 2 10531.2 982.198 7 -8 10 2 7384.62 1043.42 13 -8 10 1 41.1054 320.618 13 -8 10 1 30.7624 316.272 7 -8 10 1 133.277 231.270 6 -8 10 0 13658.7 1002.87 6 -8 10 0 11946.2 1238.01 13 -8 10 -1 487.708 299.910 6 -8 10 -2 11776.0 956.593 6 -8 10 -3 6199.34 697.637 6 -8 10 -4 4825.06 652.092 6 -8 10 -5 10127.8 978.985 9 -8 10 -5 9653.52 894.335 6 -8 10 -6 1222.13 409.398 6 -8 10 -6 349.777 365.722 14 -8 10 -6 1011.66 396.216 9 -8 10 -7 3491.37 755.756 14 -8 10 -7 2932.79 584.412 9 -8 10 -8-419.223 454.182 14 -8 10 -8 29.4372 255.115 9 -8 10 -9 3887.91 767.661 14 -8 10 -10 1830.75 592.929 14 -8 10 -11 2387.18 473.629 11 -8 10 -11 1844.97 523.320 14 -8 10 -12 1792.33 413.482 11 -8 10 -12 2218.66 539.132 14 -8 10 -13-562.431 273.042 11 -8 10 -13 468.140 308.486 14 -8 10 -14 1046.85 256.897 11 -8 10 -14 1046.38 345.329 14 -8 10 -15-417.451 194.487 11 -8 10 -15 124.327 195.896 14 -8 9 14 487.529 263.161 13 -8 9 13 4758.51 632.190 13 -8 9 12 89.9667 305.847 13 -8 9 11 9886.82 1035.96 13 -8 9 10 2894.22 485.812 7 -8 9 10 2225.99 606.571 13 -8 9 9 11063.9 949.750 7 -8 9 9 8337.45 1082.20 13 -8 9 8 9684.86 920.744 7 -8 9 8 8022.67 1085.47 13 -8 9 7 2035.73 490.839 7 -8 9 7 1005.69 492.857 13 -8 9 6 18935.8 1305.86 7 -8 9 6 17093.6 1551.00 13 -8 9 5 525.485 378.797 7 -8 9 5 265.207 394.837 13 -8 9 4 10080.3 995.274 7 -8 9 4 8101.85 1129.65 13 -8 9 3 4359.69 672.426 7 -8 9 3 3872.18 804.801 13 -8 9 2 7551.71 862.037 7 -8 9 2 6056.76 937.391 13 -8 9 1 5919.15 763.923 7 -8 9 1 7512.17 745.208 6 -8 9 0 5857.75 746.948 7 -8 9 0 5017.51 623.306 6 -8 9 0 4415.39 807.344 13 -8 9 -1 8161.65 840.918 7 -8 9 -1 8648.42 818.545 6 -8 9 -2 3418.81 580.350 6 -8 9 -3 15653.0 1101.34 6 -8 9 -4 261.336 263.910 6 -8 9 -5 6740.78 759.112 6 -8 9 -5 7133.39 878.693 9 -8 9 -5 5265.34 878.518 14 -8 9 -6 4570.46 662.701 6 -8 9 -6 4375.32 835.210 14 -8 9 -6 4320.57 680.385 9 -8 9 -7 1418.32 401.326 6 -8 9 -7 2836.08 697.305 14 -8 9 -7 2510.84 561.727 9 -8 9 -8 5161.16 686.548 9 -8 9 -8 4706.00 832.870 14 -8 9 -9-227.420 418.198 14 -8 9 -10 3498.75 734.712 14 -8 9 -11-142.446 431.912 14 -8 9 -12 3062.94 554.238 11 -8 9 -12 3035.88 635.207 14 -8 9 -13 1274.93 353.415 11 -8 9 -13 1404.94 441.120 14 -8 9 -14 336.720 220.202 11 -8 9 -14 805.374 339.319 14 -8 9 -15 888.232 257.170 11 -8 9 -15 652.067 296.239 14 -8 9 -16 120.800 121.096 11 -8 9 -16 140.426 182.455 14 -8 8 15 1903.69 394.967 13 -8 8 14 43.9445 231.499 13 -8 8 13 3695.42 629.630 13 -8 8 12 1914.98 380.500 7 -8 8 12 2081.77 545.648 13 -8 8 11 834.825 321.695 7 -8 8 11 970.722 498.457 13 -8 8 10 5811.46 712.229 7 -8 8 10 5674.69 908.423 13 -8 8 9 819.608 381.903 7 -8 8 9 1119.09 539.839 13 -8 8 8 6323.26 797.429 7 -8 8 8 6366.46 1010.86 13 -8 8 7 863.029 414.379 7 -8 8 7 648.272 437.919 13 -8 8 6 4675.19 710.785 7 -8 8 6 5856.56 989.646 13 -8 8 5 1863.33 511.691 7 -8 8 5 1249.19 586.837 13 -8 8 4 555.809 405.997 7 -8 8 4 211.493 438.318 13 -8 8 3 3699.10 671.767 7 -8 8 3 2946.91 713.167 13 -8 8 2-305.835 364.417 7 -8 8 2-256.943 461.874 13 -8 8 1 3919.25 634.229 7 -8 8 1 2390.02 610.128 13 -8 8 0-341.014 349.063 7 -8 8 0 29.6751 248.596 6 -8 8 -1 4972.31 678.219 7 -8 8 -1 4622.14 595.321 6 -8 8 -2 286.894 281.405 7 -8 8 -2-79.8518 258.262 6 -8 8 -3 3445.77 538.121 6 -8 8 -4 1641.00 404.205 6 -8 8 -5-106.658 259.749 6 -8 8 -6 2138.51 502.222 6 -8 8 -6 1956.50 504.698 9 -8 8 -7 530.822 293.680 6 -8 8 -7-107.698 475.773 14 -8 8 -7 2.69031 322.918 9 -8 8 -8 1545.25 550.459 14 -8 8 -8 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572.681 7 -11 6 11 5664.87 711.084 13 -11 6 10-24.2951 197.057 7 -11 6 10-13.5891 270.766 13 -11 6 9 4212.25 576.040 7 -11 6 9 3575.40 670.692 13 -11 6 8 1206.51 385.245 7 -11 6 8 1211.60 446.475 13 -11 6 7 8575.07 844.620 7 -11 6 7 7794.44 985.295 13 -11 6 6 12547.4 1040.76 7 -11 6 6 9798.28 868.345 9 -11 6 6 11432.5 1188.84 13 -11 6 5 187.358 298.642 7 -11 6 5 6.01050 265.665 9 -11 6 5 155.006 338.146 13 -11 6 4 7882.15 865.601 7 -11 6 4 7168.47 847.254 9 -11 6 4 5921.56 877.340 13 -11 6 3 1029.64 424.758 7 -11 6 3 841.590 383.234 9 -11 6 3 1224.09 451.068 13 -11 6 2 12665.4 1061.11 7 -11 6 2 11879.6 1124.18 9 -11 6 1 4368.44 669.421 7 -11 6 1 3792.88 677.434 9 -11 6 0 5331.14 707.646 7 -11 6 0 5549.98 836.390 9 -11 6 -1 5297.89 671.094 7 -11 6 -1 5695.27 836.026 9 -11 6 -2 145.784 396.036 9 -11 6 -3 2633.82 639.008 9 -11 6 -4 248.185 347.272 14 -11 6 -4 422.482 392.871 9 -11 6 -5 6197.98 844.146 9 -11 6 -5 4674.67 831.848 14 -11 6 -6 38.9760 356.663 14 -11 6 -6 121.929 312.682 9 -11 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612.234 9 -11 5 4 2607.34 631.174 13 -11 5 3 164.728 344.461 7 -11 5 3 397.045 332.754 9 -11 5 3 181.629 405.122 13 -11 5 2 659.859 401.487 7 -11 5 2 245.625 305.741 9 -11 5 2 1237.19 531.869 8 -11 5 1 934.697 416.685 7 -11 5 1 595.281 373.439 9 -11 5 1-116.161 430.419 8 -11 5 0 510.756 321.960 7 -11 5 0 334.555 313.327 9 -11 5 0 534.103 428.483 8 -11 5 -1 408.538 270.534 7 -11 5 -1 508.996 397.095 9 -11 5 -1-514.355 433.029 8 -11 5 -2-86.4277 350.407 9 -11 5 -3 141.618 320.059 9 -11 5 -4 993.076 458.748 14 -11 5 -4 892.649 447.808 9 -11 5 -5 507.230 362.984 14 -11 5 -5 1254.84 481.476 9 -11 5 -6 59.0101 396.185 14 -11 5 -6 326.945 396.940 9 -11 5 -7 510.777 426.672 14 -11 5 -7 381.276 338.026 9 -11 5 -8 1017.84 492.570 14 -11 5 -8 1213.80 480.325 9 -11 5 -9-34.6389 402.125 14 -11 5 -9-318.124 383.605 9 -11 5 -10 301.558 385.959 14 -11 5 -10 413.261 341.880 9 -11 5 -11 356.889 407.505 14 -11 5 -11 423.761 316.377 9 -11 5 -12-350.888 424.806 14 -11 5 -13 1612.83 524.381 14 -11 5 -14 535.297 325.942 14 -11 5 -15 219.563 246.128 14 -11 5 -16 451.246 260.569 14 -11 5 -17 3.08966 192.538 14 -11 4 15 510.621 205.407 13 -11 4 14 1664.21 374.801 13 -11 4 13-120.874 166.395 7 -11 4 13-212.366 246.610 13 -11 4 12 891.391 283.045 7 -11 4 12 803.317 371.822 13 -11 4 11 1178.01 344.019 7 -11 4 11 1355.00 458.708 13 -11 4 10 340.055 252.186 7 -11 4 10 1297.67 485.845 13 -11 4 9 1031.56 397.976 7 -11 4 9 1335.47 491.565 13 -11 4 8-63.4109 319.162 7 -11 4 8 341.973 382.726 13 -11 4 7 2892.92 556.353 7 -11 4 7 2929.93 694.463 13 -11 4 6 703.566 379.883 7 -11 4 6 670.764 477.665 13 -11 4 5 953.085 460.564 7 -11 4 5 1614.55 578.759 13 -11 4 4 19.3786 334.102 7 -11 4 4 546.769 352.518 9 -11 4 4 1027.56 471.320 13 -11 4 3 7671.70 900.208 7 -11 4 3 7803.19 932.305 9 -11 4 3 7138.77 946.973 13 -11 4 3 7729.62 892.414 8 -11 4 2 3847.51 635.604 7 -11 4 2 4895.51 773.410 9 -11 4 2 4758.73 745.375 8 -11 4 1 3628.16 611.369 7 -11 4 1 3203.92 636.986 9 -11 4 1 3227.06 652.780 8 -11 4 0 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-0.1227 19 7 7 -0.9872 -0.0026 19 7 8 5.2204 -0.0790 19 7 9 -1.5914 0.1028 19 7 10 -1.4702 0.2221 19 8 0 -1.4925 -1.4256 19 8 1 -1.5605 1.0119 19 8 2 0.8000 0.0395 19 8 3 -0.9360 -0.3670 19 8 4 2.3900 0.0538 19 8 5 -1.2340 0.0396 19 8 6 1.4339 0.3856 19 8 7 -0.1255 -0.2227 19 8 8 3.5538 -0.1010 19 8 9 -2.0309 0.1494 19 8 10 -0.5816 -0.5041 19 8 11 3.8425 0.3623 19 9 0 -0.1205 0.8846 19 9 1 -0.7192 -1.2112 19 9 2 -0.1927 -0.4505 19 9 3 0.4188 0.6617 19 9 4 1.2839 0.0484 19 9 5 -1.0052 0.2001 19 9 6 1.1033 -0.3465 19 9 7 0.8166 0.0249 19 9 8 0.4603 0.1486 19 9 9 0.0405 -0.5272 19 9 10 0.6896 0.5033 19 9 11 1.7385 -0.1788 19 9 12 -2.8522 -0.2082 19 10 0 0.3644 0.2106 19 10 1 0.9932 0.7787 19 10 2 -1.2921 0.4389 19 10 3 1.6901 -0.5395 19 10 4 0.9223 -0.3162 19 10 5 -0.7341 -0.1928 19 10 6 -0.9742 0.2646 19 10 7 2.1650 0.1873 19 10 8 -1.0418 -0.1130 19 10 9 0.1481 0.2159 19 10 10 1.3606 -0.4804 19 10 11 1.6766 -0.2241 19 10 12 -1.1259 0.0548 19 11 0 -0.5067 0.2285 19 11 1 1.3024 -0.6074 19 11 2 0.0355 0.3392 19 11 3 1.5213 0.0424 19 11 4 -0.6588 -0.0490 19 11 5 0.4133 0.1350 19 11 6 -0.9522 -0.1666 19 11 7 1.4722 -0.0821 19 11 8 -1.8014 -0.2399 19 11 9 -0.4397 0.0428 19 11 10 3.2185 0.2046 19 11 11 -0.7951 -0.0074 19 11 12 1.4165 -0.0203 19 12 0 -0.8705 -1.2416 19 12 1 -1.2758 1.2884 19 12 2 3.7214 -0.2015 19 12 3 -0.8399 -0.1088 19 12 4 0.2576 0.2421 19 12 6 -0.8289 -0.0852 19 12 7 0.2759 -0.2068 19 12 8 0.8466 0.4911 19 12 9 -1.5453 -0.1090 19 12 10 1.3631 -0.6288 19 12 11 0.1569 0.1720 19 12 12 0.9570 0.9365 19 13 0 2.9769 0.7590 19 13 1 -3.1332 -0.8751 19 13 2 2.2602 -0.1735 19 13 3 0.1193 0.2214 19 13 4 -1.2667 -0.1483 19 13 5 -0.2702 0.2908 19 13 6 0.3089 0.0852 19 13 7 -1.1373 -0.0763 19 13 8 0.6382 -0.6342 19 13 9 -1.6004 -0.2158 19 13 10 2.2706 0.5488 19 13 11 -1.0334 -0.2706 19 14 0 2.4147 0.7184 19 14 1 -1.3344 0.3450 19 14 2 0.3452 -0.2688 19 14 3 1.2163 0.2309 19 14 4 -0.1465 0.3573 19 14 5 -3.7506 -0.3096 19 14 6 1.8178 -0.7773 19 14 7 0.1064 -0.1033 19 14 9 -0.3703 0.2807 19 14 10 1.3513 -0.2299 19 15 1 -0.2724 -0.2943 19 15 2 -1.7451 1.0176 19 15 3 1.1405 -0.1211 19 15 4 0.8635 -0.5135 19 15 5 -1.0725 -0.2931 19 15 6 -0.9336 0.2142 19 15 7 2.4976 0.4112 19 16 1 0.6873 -0.0123 19 16 2 -0.7104 -0.3535 19 16 3 -0.4987 0.9875 19 16 4 2.5129 0.5009 19 16 5 -1.5986 -0.9219 19 16 6 -1.5972 -0.2797 19 16 7 3.8962 0.2482 20 5 1 0.4442 0.0749 20 5 2 -0.8449 -0.8630 20 6 0 -0.0541 -0.9584 20 6 1 0.3536 -0.1901 20 6 2 0.1773 0.8673 20 6 3 -1.1238 0.0116 20 6 4 -0.0968 -0.5837 20 7 0 -2.0269 0.8961 20 7 1 0.9282 0.2935 20 7 2 -1.0214 -1.1572 20 7 3 0.3135 -0.0522 20 7 4 0.0949 0.3754 20 7 5 1.8387 0.3500 20 8 0 -2.0509 -0.1508 20 8 1 0.2448 -0.5447 20 8 2 -0.9081 0.9606 20 8 3 0.2269 -0.2038 20 8 4 -0.0626 -0.4374 20 8 5 0.2595 -0.0278 20 9 0 -0.3779 1.0103 20 9 1 -0.2446 0.2484 20 9 2 -0.7178 -1.0600 20 9 3 -0.9643 0.0319 20 9 4 1.5168 0.7787 20 9 5 0.2464 0.1984 20 10 0 0.5123 -1.7216 20 10 1 0.6738 -0.1607 20 10 2 0.3209 1.1636 20 10 3 -1.5510 0.3306 20 10 4 -0.5098 -0.4558 20 11 0 0.0515 0.9000 20 11 1 -1.6474 0.2374 20 11 2 1.2003 -1.0768 20 11 3 1.8206 -0.0906 20 12 1 -1.7690 -0.2048 0 0 0 0.0 0.0 ; _shelx_fab_checksum 48849 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.615 _oxdiff_exptl_absorpt_empirical_full_min 0.615 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Yb1 Yb 0.21434(2) 0.47776(2) 0.22077(2) 0.04683(9) Uani 1 1 d . . . . . Yb2 Yb 0.43080(2) 0.24119(2) 0.21220(2) 0.06119(10) Uani 1 1 d D . . . . O15 O 0.2770(2) 0.3385(2) 0.20573(19) 0.0533(8) Uani 1 1 d . U . . . O4 O 0.1026(3) 0.5564(3) 0.30858(19) 0.0591(9) Uani 1 1 d . . . . . O3 O 0.1520(3) 0.4233(3) 0.32380(18) 0.0566(9) Uani 1 1 d . . . . . C46 C 0.4607(4) 0.1232(4) 0.1222(3) 0.0597(13) Uani 1 1 d . . . . . O2 O 0.0914(2) 0.4678(3) 0.18490(19) 0.0603(10) Uani 1 1 d . . . . . O11 O 0.4260(3) 0.1971(3) 0.1032(2) 0.0652(10) Uani 1 1 d . . . . . O8 O 0.2936(5) 0.2194(4) 0.2467(3) 0.1003(19) Uani 1 1 d . U . . . O10 O 0.4538(3) 0.3329(3) 0.1336(2) 0.0559(9) Uani 1 1 d . . . . . O6 O 0.3450(2) 0.4561(3) 0.1521(2) 0.0576(9) Uani 1 1 d . . . . . C4 C -0.0742(4) 0.6046(4) 0.1446(3) 0.0575(13) Uani 1 1 d . . . . . H4 H -0.030262 0.610847 0.166135 0.069 Uiso 1 1 calc R . . . . O5 O 0.3076(3) 0.4601(3) 0.29950(19) 0.0602(9) Uani 1 1 d . U . . . O12 O 0.4740(4) 0.1022(3) 0.1835(2) 0.0748(12) Uani 1 1 d . . . . . C7 C -0.2046(3) 0.5860(4) 0.0850(3) 0.0590(14) Uani 1 1 d . . . . . H7 H -0.249171 0.579431 0.064626 0.071 Uiso 1 1 calc R . . . . O1 O 0.1766(3) 0.5029(4) 0.1044(2) 0.0772(14) Uani 1 1 d . . . . . C24 C -0.0633(4) 0.5795(4) 0.5426(3) 0.0577(13) Uani 1 1 d . . . . . H24 H -0.104988 0.623101 0.576110 0.069 Uiso 1 1 calc R . . . . C17 C 0.0497(4) 0.5077(4) 0.4197(3) 0.0542(12) Uani 1 1 d . . . . . C3 C -0.0479(3) 0.5466(4) 0.0948(2) 0.0477(11) Uani 1 1 d . . . . . C15 C 0.0575(3) 0.4046(4) 0.0617(2) 0.0500(11) Uani 1 1 d . . . . . C44 C 0.5757(4) 0.4137(4) 0.1488(3) 0.0602(14) Uani 1 1 d . . . . . H44 H 0.532779 0.408159 0.185850 0.072 Uiso 1 1 calc R . . . . C38 C 0.5487(3) 0.4074(3) -0.0611(3) 0.0490(11) Uani 1 1 d . . . . . C2 C 0.0503(3) 0.4910(3) 0.0684(2) 0.0474(11) Uani 1 1 d . . . . . C39 C 0.5936(3) 0.4610(4) -0.0467(3) 0.0512(12) Uani 1 1 d . . . . . H39 H 0.650928 0.445306 -0.080143 0.061 Uiso 1 1 calc R . . . . C33 C 0.4874(3) 0.3953(3) -0.0079(3) 0.0483(11) Uani 1 1 d . . . . . C41 C 0.7004(4) 0.4357(4) 0.0404(3) 0.0645(15) Uani 1 1 d . . . . . H41 H 0.741916 0.444032 0.003651 0.077 Uiso 1 1 calc R . . . . C45 C 0.5568(3) 0.4300(3) 0.0807(3) 0.0474(10) Uani 1 1 d . . . . . C35 C 0.4653(4) 0.3088(4) -0.0839(3) 0.0614(14) Uani 1 1 d . . . . . H35 H 0.436700 0.275416 -0.091860 0.074 Uiso 1 1 calc R . . . . C36 C 0.5274(5) 0.3215(4) -0.1373(3) 0.0664(15) Uani 1 1 d . . . . . H36 H 0.540860 0.296712 -0.181535 0.080 Uiso 1 1 calc R . . . . C18 C -0.0482(4) 0.5581(4) 0.4144(3) 0.0595(13) Uani 1 1 d . . . . . C23 C -0.1050(4) 0.5937(4) 0.4764(3) 0.0637(14) Uani 1 1 d . . . . . C40 C 0.6174(3) 0.4418(3) 0.0263(3) 0.0483(11) Uani 1 1 d . . . . . C54 C 0.5186(4) -0.0937(4) 0.0100(3) 0.0631(14) Uani 1 1 d . . . . . H54 H 0.531193 -0.152683 0.007250 0.076 Uiso 1 1 calc R . . . . C14 C 0.1287(4) 0.3345(4) 0.0812(3) 0.0625(14) Uani 1 1 d . . . . . H14 H 0.175516 0.339030 0.099967 0.075 Uiso 1 1 calc R . . . . C29 C 0.1604(5) 0.5611(5) 0.4453(3) 0.0749(19) Uani 1 1 d . . . . . H29 H 0.199236 0.536150 0.403975 0.090 Uiso 1 1 calc R . . . . C55 C 0.4300(5) -0.0531(4) 0.0568(3) 0.0657(15) Uani 1 1 d . . . . . C8 C -0.1142(3) 0.5372(4) 0.0632(3) 0.0532(12) Uani 1 1 d . . . . . C34 C 0.4461(4) 0.3454(4) -0.0195(3) 0.0535(12) Uani 1 1 d . . . . . H34 H 0.404552 0.336563 0.016805 0.064 Uiso 1 1 calc R . . . . O9 O 0.4204(3) 0.3364(3) 0.2846(3) 0.0772(13) Uani 1 1 d . U . . . C9 C -0.0833(3) 0.4758(4) 0.0074(2) 0.0507(11) Uani 1 1 d . . . . . H9 H -0.135146 0.463622 0.002188 0.061 Uiso 1 1 calc R . . . . O13 O 0.4566(7) 0.1723(5) 0.3174(3) 0.139(3) Uani 1 1 d . . . . . H13A H 0.432982 0.194623 0.358199 0.209 Uiso 1 1 d GR . . . . H13B H 0.490672 0.120713 0.323339 0.209 Uiso 1 1 d GR . . . . C5 C -0.1659(4) 0.6551(4) 0.1644(3) 0.0636(14) Uani 1 1 d . . . . . H5 H -0.183506 0.696946 0.197401 0.076 Uiso 1 1 calc R . . . . C42 C 0.7211(5) 0.4176(6) 0.1084(4) 0.080(2) Uani 1 1 d . . . . . H42 H 0.776858 0.413565 0.118171 0.096 Uiso 1 1 calc R . . . . C37 C 0.5690(4) 0.3704(4) -0.1250(3) 0.0598(13) Uani 1 1 d . . . . . H37 H 0.611599 0.378481 -0.160820 0.072 Uiso 1 1 calc R . . . . C25 C 0.0230(5) 0.5905(4) 0.5242(3) 0.0633(15) Uani 1 1 d . . . . . C59 C 0.3309(5) 0.0617(4) 0.1311(4) 0.0685(15) Uani 1 1 d . . . . . H59 H 0.318746 0.111001 0.153004 0.082 Uiso 1 1 calc R . . . . C6 C -0.2300(4) 0.6435(4) 0.1355(3) 0.0640(15) Uani 1 1 d . . . . . H6 H -0.291867 0.675479 0.150625 0.077 Uiso 1 1 calc R . . . . C58 C 0.2667(5) 0.0274(5) 0.1423(5) 0.089(2) Uani 1 1 d . . . . . H58 H 0.210223 0.055479 0.170214 0.106 Uiso 1 1 calc R . . . . C52 C 0.2438(5) 0.2896(5) 0.2313(3) 0.0718(16) Uani 1 1 d D U . . . H52 H 0.180531 0.306762 0.238748 0.086 Uiso 0.71(2) 1 calc R . P A 2 C28 C 0.1864(7) 0.6039(7) 0.4887(4) 0.104(3) Uani 1 1 d . . . . . H28 H 0.242884 0.606903 0.477262 0.125 Uiso 1 1 calc R . . . . C32 C 0.4668(3) 0.4420(3) 0.0598(2) 0.0453(10) Uani 1 1 d . . . . . C31 C 0.4172(3) 0.4071(4) 0.1205(2) 0.0508(12) Uani 1 1 d . . . . . C4AA C 0.5925(4) -0.0897(4) 0.0456(3) 0.0620(14) Uani 1 1 d . . . . . C13 C 0.1315(5) 0.2584(5) 0.0734(3) 0.0737(17) Uani 1 1 d . . . . . H13 H 0.180462 0.210594 0.086162 0.088 Uiso 1 1 calc R . . . . C47 C 0.4823(4) 0.0559(4) 0.0696(3) 0.0621(14) Uani 1 1 d . . . . . C60 C 0.4111(4) 0.0220(4) 0.0879(3) 0.0600(13) Uani 1 1 d . . . . . C2AA C 0.6732(5) -0.1563(4) 0.0469(4) 0.0712(16) Uani 1 1 d . . . . . H2AA H 0.684397 -0.205979 0.026247 0.085 Uiso 1 1 calc R . . . . C12 C 0.0619(6) 0.2516(5) 0.0465(4) 0.081(2) Uani 1 1 d . . . . . H12 H 0.062599 0.199426 0.042447 0.098 Uiso 1 1 calc R . . . . C43 C 0.6601(5) 0.4053(5) 0.1624(4) 0.0747(18) Uani 1 1 d . . . . . H43 H 0.675408 0.391173 0.208492 0.090 Uiso 1 1 calc R . . . . C0AA C 0.7231(5) -0.0766(5) 0.1094(4) 0.0808(19) Uani 1 1 d . . . . . H0AA H 0.768273 -0.072620 0.130939 0.097 Uiso 1 1 calc R . . . . C10 C -0.0105(4) 0.3977(4) 0.0315(3) 0.0518(12) Uani 1 1 d . . . . . C22 C -0.1964(5) 0.6406(6) 0.4770(4) 0.090(2) Uani 1 1 d . . . . . H22 H -0.232929 0.666097 0.518926 0.108 Uiso 1 1 calc R . . . . C11 C -0.0090(4) 0.3224(4) 0.0255(3) 0.0640(14) Uani 1 1 d . . . . . H11 H -0.055973 0.317883 0.006966 0.077 Uiso 1 1 calc R . . . . C49 C 0.6407(5) -0.0097(4) 0.1077(4) 0.0705(16) Uani 1 1 d . . . . . H49 H 0.629696 0.040201 0.127996 0.085 Uiso 1 1 calc R . . . . C57 C 0.2854(6) -0.0462(5) 0.1130(5) 0.087(2) Uani 1 1 d . . . . . H57 H 0.242543 -0.068981 0.121941 0.104 Uiso 1 1 calc R . . . . C1AA C 0.7388(5) -0.1493(5) 0.0793(4) 0.0781(18) Uani 1 1 d . . . . . H1AA H 0.794894 -0.194925 0.080716 0.094 Uiso 1 1 calc R . . . . C30 C 0.0796(4) 0.5554(4) 0.4627(3) 0.0603(14) Uani 1 1 d . . . . . C56 C 0.3681(5) -0.0873(5) 0.0699(4) 0.0772(18) Uani 1 1 d . . . . . H56 H 0.381340 -0.138040 0.050115 0.093 Uiso 1 1 calc R . . . . C48 C 0.5738(4) -0.0159(4) 0.0758(3) 0.0621(14) Uani 1 1 d . . . . . C26 C 0.0469(6) 0.6332(5) 0.5661(3) 0.087(2) Uani 1 1 d . . . . . H26 H 0.008070 0.657480 0.607711 0.105 Uiso 1 1 calc R . . . . C16 C 0.1060(4) 0.4934(4) 0.3451(3) 0.0545(12) Uani 1 1 d . . . . . C1 C 0.1104(3) 0.4882(4) 0.1222(3) 0.0539(12) Uani 1 1 d . . . . . C19 C -0.0870(4) 0.5697(5) 0.3529(3) 0.0714(17) Uani 1 1 d . . . . . H19 H -0.050365 0.545685 0.310503 0.086 Uiso 1 1 calc R . . . . C27 C 0.1282(7) 0.6411(7) 0.5478(4) 0.101(3) Uani 1 1 d . . . . . H27 H 0.143287 0.672196 0.576080 0.121 Uiso 1 1 calc R . . . . C20 C -0.1806(5) 0.6169(7) 0.3536(4) 0.098(3) Uani 1 1 d . . . . . H20 H -0.206119 0.625695 0.311521 0.118 Uiso 1 1 calc R . . . . C21 C -0.2345(5) 0.6501(7) 0.4161(5) 0.109(3) Uani 1 1 d . . . . . H21 H -0.297547 0.679415 0.417356 0.131 Uiso 1 1 calc R . . . . O7B O 0.199(2) 0.6106(10) 0.2026(10) 0.073(2) Uani 0.465(10) 1 d . U P B 4 C6B C 0.1978(12) 0.6768(7) 0.1842(6) 0.078(4) Uani 0.465(10) 1 d G U P B 4 C10B C 0.1733(18) 0.7211(12) 0.1182(7) 0.124(6) Uani 0.465(10) 1 d G U P B 4 H10A H 0.164639 0.685930 0.087268 0.186 Uiso 0.465(10) 1 calc GR . P B 4 H10B H 0.221418 0.736490 0.095111 0.186 Uiso 0.465(10) 1 calc GR . P B 4 H10C H 0.117535 0.770381 0.127926 0.186 Uiso 0.465(10) 1 calc GR . P B 4 N7B N 0.2186(9) 0.7173(7) 0.2302(6) 0.101(3) Uani 0.465(10) 1 d G U P B 4 C9B C 0.2153(19) 0.7984(10) 0.2187(11) 0.126(10) Uani 0.465(10) 1 d G U P B 4 H9BA H 0.258116 0.799055 0.177167 0.189 Uiso 0.465(10) 1 calc GR . P B 4 H9BB H 0.230895 0.814269 0.259833 0.189 Uiso 0.465(10) 1 calc GR . P B 4 H9BC H 0.154567 0.836940 0.211139 0.189 Uiso 0.465(10) 1 calc GR . P B 4 C8B C 0.2364(18) 0.6772(12) 0.3007(7) 0.121(6) Uani 0.465(10) 1 d G U P B 4 H8BA H 0.204376 0.717775 0.337338 0.181 Uiso 0.465(10) 1 calc GR . P B 4 H8BB H 0.300944 0.653935 0.302722 0.181 Uiso 0.465(10) 1 calc GR . P B 4 H8BC H 0.215364 0.633584 0.308098 0.181 Uiso 0.465(10) 1 calc GR . P B 4 O7A O 0.2089(19) 0.6015(8) 0.1964(8) 0.073(2) Uani 0.535(10) 1 d . U P B 5 C6A C 0.2082(10) 0.6637(6) 0.2158(5) 0.084(4) Uani 0.535(10) 1 d G U P B 5 C7A C 0.2272(16) 0.6763(10) 0.2838(6) 0.124(6) Uani 0.535(10) 1 d G U P B 5 H7AA H 0.245238 0.624953 0.311318 0.186 Uiso 0.535(10) 1 calc GR . P B 5 H7AB H 0.173169 0.718033 0.309322 0.186 Uiso 0.535(10) 1 calc GR . P B 5 H7AC H 0.275809 0.694479 0.276448 0.186 Uiso 0.535(10) 1 calc GR . P B 5 N8A N 0.1909(8) 0.7289(5) 0.1692(5) 0.101(3) Uani 0.535(10) 1 d G U P B 5 C9A C 0.1929(17) 0.8053(7) 0.1821(9) 0.130(9) Uani 0.535(10) 1 d G U P B 5 H9AA H 0.135142 0.840997 0.208058 0.195 Uiso 0.535(10) 1 calc GR . P B 5 H9AB H 0.204153 0.831785 0.137211 0.195 Uiso 0.535(10) 1 calc GR . P B 5 H9AC H 0.240915 0.794937 0.209851 0.195 Uiso 0.535(10) 1 calc GR . P B 5 C10A C 0.1789(15) 0.7158(10) 0.0971(5) 0.121(6) Uani 0.535(10) 1 d G U P B 5 H10D H 0.237603 0.683510 0.070336 0.181 Uiso 0.535(10) 1 calc GR . P B 5 H10E H 0.150843 0.768774 0.073193 0.181 Uiso 0.535(10) 1 calc GR . P B 5 H10F H 0.140491 0.686512 0.100494 0.181 Uiso 0.535(10) 1 calc GR . P B 5 O14B O 0.5813(9) 0.192(3) 0.200(2) 0.100(11) Uani 0.49(2) 1 d D U P C -5 O14A O 0.5810(7) 0.1981(18) 0.1865(19) 0.068(4) Uani 0.51(2) 1 d D U P C -6 N3A N 0.7173(14) 0.1958(17) 0.1850(17) 0.151(9) Uani 0.51(2) 1 d . U P C -6 C4A C 0.707(3) 0.195(4) 0.260(3) 0.168(15) Uani 0.51(2) 1 d . U P C -6 H4AA H 0.682506 0.154868 0.278764 0.252 Uiso 0.51(2) 1 calc GR . P C -6 H4AB H 0.665289 0.249023 0.276961 0.252 Uiso 0.51(2) 1 calc GR . P C -6 H4AC H 0.765151 0.179145 0.274940 0.252 Uiso 0.51(2) 1 calc GR . P C -6 C1A C 0.6509(13) 0.1961(12) 0.1518(13) 0.080(4) Uani 0.51(2) 1 d . U P C -6 C5A C 0.8056(18) 0.1839(19) 0.140(2) 0.142(11) Uani 0.51(2) 1 d . U P C -6 H5AA H 0.851283 0.129410 0.150006 0.212 Uiso 0.51(2) 1 calc GR . P C -6 H5AB H 0.824347 0.225424 0.151538 0.212 Uiso 0.51(2) 1 calc GR . P C -6 H5AC H 0.798593 0.189098 0.090574 0.212 Uiso 0.51(2) 1 calc GR . P C -6 C2A C 0.657(2) 0.204(3) 0.072(2) 0.080(6) Uani 0.51(2) 1 d . U P C -6 H2AB H 0.696481 0.151153 0.051391 0.121 Uiso 0.51(2) 1 calc GR . P C -6 H2AC H 0.680314 0.244597 0.054716 0.121 Uiso 0.51(2) 1 calc GR . P C -6 H2AD H 0.596571 0.221714 0.059311 0.121 Uiso 0.51(2) 1 calc GR . P C -6 N3B N 0.7011(16) 0.1991(13) 0.1297(15) 0.118(7) Uani 0.49(2) 1 d . U P C -5 C4B C 0.673(4) 0.197(4) 0.064(3) 0.135(16) Uani 0.49(2) 1 d . U P C -5 H4BA H 0.653193 0.153465 0.065565 0.203 Uiso 0.49(2) 1 calc GR . P C -5 H4BB H 0.723998 0.187352 0.026178 0.203 Uiso 0.49(2) 1 calc GR . P C -5 H4BC H 0.623977 0.249817 0.055241 0.203 Uiso 0.49(2) 1 calc GR . P C -5 C1B C 0.6448(16) 0.2017(15) 0.1921(16) 0.100(6) Uani 0.49(2) 1 d . U P C -5 C5B C 0.788(2) 0.216(2) 0.114(3) 0.158(14) Uani 0.49(2) 1 d . U P C -5 H5BA H 0.778454 0.262583 0.081113 0.237 Uiso 0.49(2) 1 calc GR . P C -5 H5BB H 0.839144 0.167653 0.093928 0.237 Uiso 0.49(2) 1 calc GR . P C -5 H5BC H 0.801151 0.228833 0.158208 0.237 Uiso 0.49(2) 1 calc GR . P C -5 C2B C 0.665(2) 0.206(5) 0.274(2) 0.171(19) Uani 0.49(2) 1 d . U P C -5 H2BA H 0.720155 0.214220 0.270807 0.257 Uiso 0.49(2) 1 calc R . P C -5 H2BB H 0.614631 0.251578 0.298413 0.257 Uiso 0.49(2) 1 calc R . P C -5 H2BC H 0.672341 0.154726 0.299391 0.257 Uiso 0.49(2) 1 calc R . P C -5 C50 C 0.3794(5) 0.4065(5) 0.3114(4) 0.0745(18) Uani 1 1 d . U . . . H50 H 0.407943 0.418655 0.344478 0.089 Uiso 0.51(2) 1 calc R . P C 3 C51 C 0.4291(17) 0.4370(16) 0.3545(18) 0.21(2) Uani 0.49(2) 1 d . U P C 2 H51A H 0.438833 0.482791 0.329197 0.308 Uiso 0.49(2) 1 calc GR . P C 2 H51B H 0.487159 0.392508 0.361233 0.308 Uiso 0.49(2) 1 calc GR . P C 2 H51C H 0.392832 0.455186 0.400365 0.308 Uiso 0.49(2) 1 calc GR . P C 2 C53 C 0.1540(17) 0.297(3) 0.2547(19) 0.120(13) Uani 0.29(2) 1 d D U P A 1 H53A H 0.125514 0.336670 0.292472 0.180 Uiso 0.29(2) 1 calc GR . P A 1 H53B H 0.155751 0.243917 0.272105 0.180 Uiso 0.29(2) 1 calc GR . P A 1 H53C H 0.119360 0.316070 0.215324 0.180 Uiso 0.29(2) 1 calc GR . P A 1 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 Yb1 0.04333(13) 0.07685(19) 0.02668(12) -0.00689(10) 0.00405(9) -0.03338(12) Yb2 0.0722(2) 0.0679(2) 0.04886(17) -0.00683(13) -0.00118(14) -0.03609(16) O15 0.0526(18) 0.065(2) 0.0451(18) -0.0090(16) 0.0034(15) -0.0299(17) O4 0.060(2) 0.075(3) 0.0373(18) -0.0122(17) 0.0130(15) -0.0292(19) O3 0.061(2) 0.078(3) 0.0322(16) -0.0119(16) 0.0101(15) -0.0339(19) C46 0.066(3) 0.064(4) 0.053(3) -0.006(3) 0.001(3) -0.034(3) O2 0.0468(18) 0.111(3) 0.0366(17) -0.0058(18) -0.0017(14) -0.046(2) O11 0.077(3) 0.062(3) 0.061(2) -0.0124(19) 0.000(2) -0.035(2) O8 0.136(5) 0.087(3) 0.083(4) -0.009(3) 0.040(3) -0.071(3) O10 0.058(2) 0.064(2) 0.049(2) -0.0043(17) 0.0102(16) -0.0349(18) O6 0.0448(18) 0.077(3) 0.049(2) -0.0030(18) 0.0117(15) -0.0303(18) C4 0.056(3) 0.078(4) 0.040(3) -0.008(2) 0.000(2) -0.031(3) O5 0.056(2) 0.091(3) 0.0403(18) -0.0105(18) -0.0084(15) -0.0345(19) O12 0.097(3) 0.072(3) 0.057(3) -0.009(2) 0.001(2) -0.041(3) C7 0.043(2) 0.092(4) 0.043(3) -0.003(3) 0.000(2) -0.031(3) O1 0.079(3) 0.146(5) 0.040(2) 0.018(2) -0.0194(19) -0.078(3) C24 0.067(3) 0.068(4) 0.036(2) -0.008(2) 0.006(2) -0.030(3) C17 0.058(3) 0.076(4) 0.030(2) -0.008(2) 0.006(2) -0.033(3) C3 0.044(2) 0.075(3) 0.028(2) -0.001(2) -0.0003(17) -0.031(2) C15 0.048(2) 0.074(3) 0.031(2) -0.008(2) 0.0047(18) -0.031(2) C44 0.062(3) 0.086(4) 0.044(3) -0.005(3) -0.003(2) -0.042(3) C38 0.048(2) 0.066(3) 0.035(2) -0.009(2) 0.0059(19) -0.029(2) C2 0.043(2) 0.072(3) 0.031(2) -0.008(2) 0.0041(18) -0.029(2) C39 0.042(2) 0.075(3) 0.042(2) -0.011(2) 0.0070(19) -0.032(2) C33 0.044(2) 0.068(3) 0.037(2) -0.010(2) -0.0009(18) -0.028(2) C41 0.048(3) 0.093(5) 0.061(3) 0.000(3) -0.002(2) -0.041(3) C45 0.040(2) 0.064(3) 0.042(2) -0.008(2) -0.0010(18) -0.026(2) C35 0.070(3) 0.071(4) 0.050(3) -0.009(3) -0.011(3) -0.034(3) C36 0.082(4) 0.074(4) 0.047(3) -0.013(3) 0.001(3) -0.037(3) C18 0.062(3) 0.081(4) 0.036(2) 0.001(2) 0.005(2) -0.035(3) C23 0.057(3) 0.077(4) 0.043(3) -0.002(3) 0.010(2) -0.021(3) C40 0.043(2) 0.062(3) 0.045(3) -0.003(2) 0.0002(19) -0.029(2) C54 0.077(4) 0.063(4) 0.051(3) -0.008(3) 0.006(3) -0.036(3) C14 0.060(3) 0.083(4) 0.039(3) -0.006(3) -0.003(2) -0.025(3) C29 0.083(4) 0.119(6) 0.044(3) -0.008(3) -0.001(3) -0.064(4) C55 0.083(4) 0.068(4) 0.049(3) 0.000(3) 0.005(3) -0.040(3) C8 0.045(2) 0.085(4) 0.032(2) -0.004(2) 0.0025(19) -0.032(3) C34 0.055(3) 0.068(3) 0.045(3) -0.006(2) -0.004(2) -0.032(2) O9 0.085(3) 0.089(3) 0.063(3) -0.018(2) -0.022(2) -0.033(2) C9 0.045(2) 0.079(4) 0.032(2) -0.005(2) 0.0035(18) -0.033(2) O13 0.232(9) 0.153(7) 0.062(4) -0.009(4) -0.005(5) -0.113(7) C5 0.060(3) 0.075(4) 0.046(3) -0.010(3) 0.001(2) -0.021(3) C42 0.066(4) 0.135(7) 0.060(4) 0.009(4) -0.012(3) -0.063(4) C37 0.066(3) 0.068(4) 0.046(3) -0.015(2) 0.005(2) -0.030(3) C25 0.080(4) 0.078(4) 0.034(2) -0.009(2) 0.009(2) -0.040(3) C59 0.073(4) 0.064(4) 0.068(4) -0.001(3) 0.005(3) -0.034(3) C6 0.049(3) 0.092(4) 0.040(3) -0.003(3) 0.000(2) -0.021(3) C58 0.081(5) 0.084(5) 0.095(6) 0.000(4) 0.015(4) -0.039(4) C52 0.083(4) 0.091(4) 0.053(3) -0.029(3) 0.022(3) -0.054(3) C28 0.124(7) 0.171(10) 0.059(4) -0.023(5) -0.002(4) -0.103(7) C32 0.041(2) 0.062(3) 0.038(2) -0.009(2) 0.0070(18) -0.030(2) C31 0.051(3) 0.082(4) 0.033(2) -0.008(2) 0.0019(19) -0.043(3) C4AA 0.070(3) 0.064(3) 0.053(3) 0.000(3) 0.002(3) -0.033(3) C13 0.080(4) 0.087(5) 0.049(3) -0.009(3) -0.002(3) -0.031(4) C47 0.068(3) 0.066(4) 0.055(3) -0.008(3) 0.006(3) -0.035(3) C60 0.072(3) 0.054(3) 0.057(3) -0.004(2) 0.002(3) -0.033(3) C2AA 0.076(4) 0.072(4) 0.056(3) -0.002(3) 0.004(3) -0.026(3) C12 0.108(6) 0.074(4) 0.067(4) -0.014(3) 0.004(4) -0.047(4) C43 0.067(4) 0.114(6) 0.062(4) 0.003(4) -0.015(3) -0.054(4) C0AA 0.072(4) 0.086(5) 0.079(5) 0.003(4) -0.005(3) -0.032(4) C10 0.053(3) 0.076(4) 0.033(2) -0.006(2) 0.0008(19) -0.035(3) C22 0.067(4) 0.123(7) 0.055(4) 0.004(4) 0.007(3) -0.022(4) C11 0.072(4) 0.083(4) 0.047(3) -0.008(3) -0.002(3) -0.043(3) C49 0.083(4) 0.077(4) 0.058(3) -0.005(3) -0.003(3) -0.041(4) C57 0.085(5) 0.084(5) 0.097(6) 0.009(4) 0.006(4) -0.050(4) C1AA 0.075(4) 0.078(5) 0.076(4) -0.003(3) 0.001(3) -0.031(3) C30 0.068(3) 0.086(4) 0.031(2) -0.005(2) 0.004(2) -0.039(3) C56 0.095(5) 0.074(4) 0.073(4) -0.001(3) 0.000(4) -0.051(4) C48 0.071(3) 0.069(4) 0.050(3) -0.003(3) 0.003(3) -0.037(3) C26 0.139(7) 0.108(6) 0.035(3) -0.020(3) 0.016(4) -0.078(5) C16 0.052(3) 0.081(4) 0.036(2) -0.008(2) 0.001(2) -0.034(3) C1 0.046(2) 0.079(4) 0.036(2) -0.009(2) 0.0053(19) -0.028(2) C19 0.067(3) 0.108(5) 0.040(3) 0.002(3) 0.000(2) -0.040(4) C27 0.142(8) 0.151(8) 0.052(4) -0.017(4) -0.002(4) -0.104(7) C20 0.069(4) 0.158(9) 0.055(4) 0.014(5) -0.007(3) -0.040(5) C21 0.062(4) 0.161(9) 0.068(5) 0.018(5) 0.003(3) -0.020(5) O7B 0.078(6) 0.064(3) 0.067(3) -0.009(3) 0.026(4) -0.031(4) C6B 0.071(9) 0.071(7) 0.090(9) -0.007(6) 0.016(8) -0.038(7) C10B 0.146(17) 0.135(15) 0.090(8) 0.008(7) -0.014(9) -0.059(14) N7B 0.116(8) 0.082(5) 0.110(6) -0.007(5) 0.001(6) -0.050(6) C9B 0.17(3) 0.096(12) 0.15(2) 0.023(13) -0.04(2) -0.087(16) C8B 0.143(16) 0.128(14) 0.085(7) 0.005(7) -0.002(8) -0.056(13) O7A 0.078(6) 0.064(3) 0.067(3) -0.009(3) 0.026(4) -0.031(4) C6A 0.082(9) 0.084(7) 0.080(8) -0.014(5) 0.033(7) -0.045(7) C7A 0.146(17) 0.135(15) 0.090(8) 0.008(7) -0.014(9) -0.059(14) N8A 0.116(8) 0.082(5) 0.110(6) -0.007(5) 0.001(6) -0.050(6) C9A 0.17(2) 0.085(10) 0.16(2) 0.009(12) -0.029(19) -0.072(14) C10A 0.143(16) 0.128(14) 0.085(7) 0.005(7) -0.002(8) -0.056(13) O14B 0.094(11) 0.110(18) 0.11(2) 0.034(12) -0.038(9) -0.055(12) O14A 0.059(7) 0.064(9) 0.077(9) 0.003(8) -0.014(5) -0.022(6) N3A 0.098(10) 0.21(2) 0.169(16) -0.004(18) -0.047(12) -0.075(13) C4A 0.16(3) 0.21(4) 0.171(17) -0.03(2) -0.073(18) -0.10(4) C1A 0.065(7) 0.079(10) 0.097(9) -0.011(9) 0.000(6) -0.032(7) C5A 0.082(11) 0.12(2) 0.24(3) 0.053(19) -0.057(13) -0.058(13) C2A 0.065(9) 0.080(14) 0.089(9) -0.024(10) 0.003(7) -0.025(8) N3B 0.104(12) 0.104(13) 0.142(13) -0.019(12) 0.023(11) -0.050(11) C4B 0.15(4) 0.12(3) 0.111(15) 0.00(2) 0.01(2) -0.04(3) C1B 0.090(11) 0.102(14) 0.115(12) -0.024(13) 0.001(9) -0.049(10) C5B 0.093(17) 0.14(3) 0.23(4) 0.06(2) 0.002(17) -0.057(17) C2B 0.10(2) 0.26(5) 0.136(17) -0.05(3) -0.027(16) -0.05(3) C50 0.070(3) 0.098(4) 0.060(3) -0.030(3) -0.021(3) -0.029(3) C51 0.16(2) 0.142(19) 0.29(4) -0.13(2) -0.17(2) 0.045(14) C53 0.110(9) 0.19(3) 0.11(3) -0.01(2) -0.010(16) -0.107(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 1 0.0155 0 0 -1 0.0205 1 0 0 0.0276 -1 0 0 0.0506 0 1 0 0.0307 0 -1 0 0.0387 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 O15 Yb1 Yb2 26.65(9) . . O15 Yb1 O4 129.56(14) . . O15 Yb1 O3 74.80(13) . . O15 Yb1 O2 81.75(15) . . O15 Yb1 O1 91.32(17) . . O4 Yb1 Yb2 135.46(11) . . O4 Yb1 O3 55.06(14) . . O4 Yb1 O2 81.83(14) . . O4 Yb1 O1 115.79(17) . . O3 Yb1 Yb2 84.39(10) . . O2 Yb1 Yb2 108.22(12) . . O2 Yb1 O3 76.64(13) . . O2 Yb1 O1 54.18(13) . . O6 Yb1 Yb2 59.63(11) . . O6 Yb1 O15 77.53(14) . . O6 Yb1 O4 147.17(15) . . O6 Yb1 O3 141.44(15) . . O6 Yb1 O2 125.08(14) . . O6 Yb1 O5 77.21(14) . . O6 Yb1 O1 75.96(15) . . O6 Yb1 O7B 80.3(8) . . O5 Yb1 Yb2 67.54(11) . . O5 Yb1 O15 89.75(15) . . O5 Yb1 O4 84.03(14) . . O5 Yb1 O3 76.35(14) . . O5 Yb1 O2 152.95(14) . . O5 Yb1 O1 152.25(14) . . O5 Yb1 O7B 88.8(5) . . O1 Yb1 Yb2 104.07(15) . . O1 Yb1 O3 130.49(13) . . O7B Yb1 Yb2 136.4(8) . . O7B Yb1 O15 157.5(8) . . O7B Yb1 O4 72.5(7) . . O7B Yb1 O3 126.4(6) . . O7B Yb1 O2 108.6(7) . . O7B Yb1 O1 79.9(4) . . O7A Yb1 Yb2 132.6(7) . . O7A Yb1 O15 152.9(7) . . O7A Yb1 O4 77.2(6) . . O7A Yb1 O3 130.9(6) . . O7A Yb1 O2 110.2(6) . . O7A Yb1 O6 75.7(7) . . O7A Yb1 O5 88.9(5) . . O7A Yb1 O1 77.8(4) . . O15 Yb2 Yb1 25.20(9) . . O15 Yb2 O8 52.12(18) . . O11 Yb2 Yb1 101.32(11) . . O11 Yb2 O15 85.39(14) . . O11 Yb2 O8 82.79(18) . . O11 Yb2 O12 54.72(16) . . O8 Yb2 Yb1 73.98(15) . . O10 Yb2 Yb1 65.42(10) . . O10 Yb2 O15 79.47(13) . . O10 Yb2 O11 75.48(15) . . O10 Yb2 O8 128.27(19) . . O10 Yb2 O12 122.64(15) . . O10 Yb2 O13 148.0(2) . . O10 Yb2 O14A 74.0(9) . . O12 Yb2 Yb1 143.34(13) . . O12 Yb2 O15 118.29(16) . . O12 Yb2 O8 75.56(19) . . O9 Yb2 Yb1 58.62(13) . . O9 Yb2 O15 80.55(15) . . O9 Yb2 O11 153.05(18) . . O9 Yb2 O8 105.81(19) . . O9 Yb2 O10 79.39(17) . . O9 Yb2 O12 151.76(18) . . O9 Yb2 O13 76.1(2) . . O9 Yb2 O14A 91.7(7) . . O13 Yb2 Yb1 116.2(2) . . O13 Yb2 O15 115.8(3) . . O13 Yb2 O11 130.9(2) . . O13 Yb2 O8 78.6(3) . . O13 Yb2 O12 76.6(2) . . O14B Yb2 Yb1 135.4(11) . . O14B Yb2 O15 158.3(12) . . O14B Yb2 O11 95.7(12) . . O14B Yb2 O8 149.6(12) . . O14B Yb2 O10 79.8(12) . . O14B Yb2 O12 78.9(11) . . O14B Yb2 O9 89.2(11) . . O14B Yb2 O13 79.6(12) . . O14A Yb2 Yb1 132.7(8) . . O14A Yb2 O15 153.3(9) . . O14A Yb2 O11 90.6(8) . . O14A Yb2 O8 153.3(8) . . O14A Yb2 O12 79.5(7) . . O14A Yb2 O13 86.5(10) . . Yb1 O15 Yb2 128.15(15) . . C52 O15 Yb1 126.7(4) . . C52 O15 Yb2 94.4(4) . . C16 O4 Yb1 92.1(3) . . C16 O3 Yb1 89.8(3) . . O11 C46 C47 119.9(6) . . O12 C46 O11 121.9(6) . . O12 C46 C47 118.0(6) . . C1 O2 Yb1 93.2(3) . . C46 O11 Yb2 92.3(4) . . C52 O8 Yb2 94.0(4) . . C31 O10 Yb2 138.2(3) . . C31 O6 Yb1 148.6(4) . . C3 C4 H4 119.7 . . C3 C4 C5 120.6(5) . . C5 C4 H4 119.7 . . C50 O5 Yb1 134.6(4) . . C46 O12 Yb2 90.5(4) . . C8 C7 H7 119.6 . . C6 C7 H7 119.6 . . C6 C7 C8 120.7(5) . . C1 O1 Yb1 92.3(3) . . C17 C24 H24 107.7 2_566 . C23 C24 H24 107.7 . . C23 C24 C17 112.6(5) . 2_566 C23 C24 C25 107.8(5) . . C25 C24 H24 107.7 . . C25 C24 C17 113.1(5) . 2_566 C18 C17 C24 110.0(5) . 2_566 C18 C17 C30 107.5(5) . . C18 C17 C16 110.1(4) . . C30 C17 C24 110.5(5) . 2_566 C30 C17 C16 109.5(4) . . C16 C17 C24 109.2(5) . 2_566 C4 C3 C2 124.1(4) . . C4 C3 C8 119.4(5) . . C8 C3 C2 116.5(4) . . C14 C15 C2 123.2(5) . . C14 C15 C10 119.9(6) . . C10 C15 C2 116.9(5) . . C45 C44 H44 120.6 . . C45 C44 C43 118.8(5) . . C43 C44 H44 120.6 . . C33 C38 C39 118.5(4) . . C37 C38 C39 121.1(5) . . C37 C38 C33 120.4(5) . . C3 C2 C9 110.4(4) . 2_565 C3 C2 C1 109.8(4) . . C15 C2 C3 108.3(4) . . C15 C2 C9 109.9(4) . 2_565 C15 C2 C1 108.6(5) . . C1 C2 C9 109.7(4) . 2_565 C38 C39 H39 107.5 . . C38 C39 C32 112.9(4) . 2_665 C40 C39 C38 108.4(4) . . C40 C39 H39 107.5 . . C40 C39 C32 112.6(4) . 2_665 C32 C39 H39 107.5 2_665 . C38 C33 C34 119.5(5) . . C38 C33 C32 116.1(4) . . C34 C33 C32 124.3(4) . . C40 C41 H41 120.2 . . C42 C41 H41 120.2 . . C42 C41 C40 119.5(5) . . C44 C45 C40 121.3(4) . . C44 C45 C32 123.5(4) . . C40 C45 C32 115.0(4) . . C36 C35 H35 120.2 . . C34 C35 H35 120.2 . . C34 C35 C36 119.6(5) . . C35 C36 H36 120.2 . . C37 C36 C35 119.7(5) . . C37 C36 H36 120.2 . . C23 C18 C17 117.2(5) . . C19 C18 C17 124.9(5) . . C19 C18 C23 117.9(6) . . C18 C23 C24 117.7(5) . . C22 C23 C24 120.9(6) . . C22 C23 C18 121.4(6) . . C41 C40 C39 120.6(5) . . C45 C40 C39 119.7(4) . . C45 C40 C41 119.7(5) . . C55 C54 H54 107.5 . . C55 C54 C4AA 108.3(5) . . C55 C54 C47 113.1(6) . 2_655 C4AA C54 H54 107.5 . . C4AA C54 C47 112.7(5) . 2_655 C47 C54 H54 107.5 2_655 . C15 C14 H14 119.9 . . C13 C14 C15 120.3(6) . . C13 C14 H14 119.9 . . C28 C29 H29 119.7 . . C30 C29 H29 119.7 . . C30 C29 C28 120.6(7) . . C60 C55 C54 118.1(5) . . C56 C55 C54 121.7(6) . . C56 C55 C60 120.3(6) . . C7 C8 C3 119.2(5) . . C7 C8 C9 122.8(5) . . C3 C8 C9 118.0(5) . . C33 C34 H34 119.8 . . C35 C34 C33 120.4(5) . . C35 C34 H34 119.8 . . C50 O9 Yb2 151.3(4) . . C2 C9 H9 107.8 2_565 . C8 C9 C2 112.6(5) . 2_565 C8 C9 H9 107.8 . . C8 C9 C10 108.7(4) . . C10 C9 C2 112.1(4) . 2_565 C10 C9 H9 107.8 . . Yb2 O13 H13A 124.1 . . Yb2 O13 H13B 126.4 . . H13A O13 H13B 109.5 . . C4 C5 H5 120.2 . . C6 C5 C4 119.7(6) . . C6 C5 H5 120.2 . . C41 C42 H42 119.9 . . C41 C42 C43 120.3(5) . . C43 C42 H42 119.9 . . C38 C37 C36 120.4(5) . . C38 C37 H37 119.8 . . C36 C37 H37 119.8 . . C30 C25 C24 118.0(5) . . C26 C25 C24 122.1(6) . . C26 C25 C30 119.9(6) . . C58 C59 H59 120.6 . . C60 C59 H59 120.6 . . C60 C59 C58 118.8(7) . . C7 C6 C5 120.3(5) . . C7 C6 H6 119.8 . . C5 C6 H6 119.8 . . C59 C58 H58 119.5 . . C57 C58 C59 120.9(7) . . C57 C58 H58 119.5 . . O15 C52 H52 120.3 . . O15 C52 C53 134.3(19) . . O8 C52 O15 119.4(7) . . O8 C52 H52 120.3 . . O8 C52 C53 106.0(19) . . C29 C28 H28 120.6 . . C27 C28 C29 118.8(7) . . C27 C28 H28 120.6 . . C33 C32 C39 110.3(4) . 2_665 C33 C32 C45 107.8(4) . . C33 C32 C31 110.6(4) . . C45 C32 C39 109.6(4) . 2_665 C45 C32 C31 108.2(4) . . C31 C32 C39 110.2(4) . 2_665 O10 C31 O6 125.7(5) . . O10 C31 C32 116.9(4) . . O6 C31 C32 117.4(5) . . C2AA C4AA C54 120.7(6) . . C2AA C4AA C48 122.2(6) . . C48 C4AA C54 117.2(6) . . C14 C13 H13 120.1 . . C14 C13 C12 119.9(7) . . C12 C13 H13 120.1 . . C46 C47 C54 109.9(5) . 2_655 C60 C47 C46 108.0(5) . . C60 C47 C54 110.4(5) . 2_655 C60 C47 C48 107.0(5) . . C48 C47 C46 111.6(5) . . C48 C47 C54 109.9(5) . 2_655 C55 C60 C47 116.7(5) . . C59 C60 C55 120.4(6) . . C59 C60 C47 122.9(5) . . C4AA C2AA H2AA 120.7 . . C4AA C2AA C1AA 118.6(7) . . C1AA C2AA H2AA 120.7 . . C13 C12 H12 120.1 . . C13 C12 C11 119.8(7) . . C11 C12 H12 120.1 . . C44 C43 H43 119.8 . . C42 C43 C44 120.3(6) . . C42 C43 H43 119.8 . . C49 C0AA H0AA 120.2 . . C1AA C0AA H0AA 120.2 . . C1AA C0AA C49 119.6(7) . . C15 C10 C9 117.5(5) . . C11 C10 C15 119.8(6) . . C11 C10 C9 122.7(5) . . C23 C22 H22 119.9 . . C23 C22 C21 120.1(7) . . C21 C22 H22 119.9 . . C12 C11 H11 119.8 . . C10 C11 C12 120.3(6) . . C10 C11 H11 119.8 . . C0AA C49 H49 120.0 . . C0AA C49 C48 120.0(7) . . C48 C49 H49 120.0 . . C58 C57 H57 120.0 . . C58 C57 C56 120.0(7) . . C56 C57 H57 120.0 . . C2AA C1AA H1AA 119.5 . . C0AA C1AA C2AA 121.1(7) . . C0AA C1AA H1AA 119.5 . . C29 C30 C17 122.9(5) . . C29 C30 C25 120.0(6) . . C25 C30 C17 117.0(5) . . C55 C56 C57 119.5(7) . . C55 C56 H56 120.2 . . C57 C56 H56 120.2 . . C4AA C48 C47 118.1(6) . . C4AA C48 C49 118.6(6) . . C49 C48 C47 123.2(6) . . C25 C26 H26 119.8 . . C25 C26 C27 120.4(6) . . C27 C26 H26 119.8 . . O4 C16 C17 116.9(5) . . O3 C16 O4 122.6(5) . . O3 C16 C17 120.5(5) . . O2 C1 C2 118.2(4) . . O1 C1 O2 120.3(5) . . O1 C1 C2 121.4(5) . . C18 C19 H19 119.7 . . C18 C19 C20 120.7(6) . . C20 C19 H19 119.7 . . C28 C27 C26 120.3(7) . . C28 C27 H27 119.9 . . C26 C27 H27 119.9 . . C19 C20 H20 120.2 . . C21 C20 C19 119.6(7) . . C21 C20 H20 120.2 . . C22 C21 H21 119.9 . . C20 C21 C22 120.2(7) . . C20 C21 H21 119.9 . . C6B O7B Yb1 171.0(14) . . O7B C6B C10B 126.9 . . O7B C6B N7B 117.9 . . N7B C6B C10B 115.2 . . C6B C10B H10A 109.5 . . C6B C10B H10B 109.5 . . C6B C10B H10C 109.5 . . H10A C10B H10B 109.5 . . H10A C10B H10C 109.5 . . H10B C10B H10C 109.5 . . C6B N7B C9B 125.1 . . C6B N7B C8B 116.7 . . C9B N7B C8B 117.8 . . N7B C9B H9BA 109.5 . . N7B C9B H9BB 109.5 . . N7B C9B H9BC 109.5 . . H9BA C9B H9BB 109.5 . . H9BA C9B H9BC 109.5 . . H9BB C9B H9BC 109.5 . . N7B C8B H8BA 109.5 . . N7B C8B H8BB 109.5 . . N7B C8B H8BC 109.5 . . H8BA C8B H8BB 109.5 . . H8BA C8B H8BC 109.5 . . H8BB C8B H8BC 109.5 . . C6A O7A Yb1 149.5(7) . . O7A C6A C7A 126.8 . . O7A C6A N8A 117.8 . . N8A C6A C7A 115.4 . . C6A C7A H7AA 109.5 . . C6A C7A H7AB 109.5 . . C6A C7A H7AC 109.5 . . H7AA C7A H7AB 109.5 . . H7AA C7A H7AC 109.5 . . H7AB C7A H7AC 109.5 . . C6A N8A C9A 125.0 . . C6A N8A C10A 116.9 . . C9A N8A C10A 117.7 . . N8A C9A H9AA 109.5 . . N8A C9A H9AB 109.5 . . N8A C9A H9AC 109.5 . . H9AA C9A H9AB 109.5 . . H9AA C9A H9AC 109.5 . . H9AB C9A H9AC 109.5 . . N8A C10A H10D 109.5 . . N8A C10A H10E 109.5 . . N8A C10A H10F 109.5 . . H10D C10A H10E 109.5 . . H10D C10A H10F 109.5 . . H10E C10A H10F 109.5 . . C1B O14B Yb2 151(4) . . C1A O14A Yb2 155(3) . . C4A N3A C5A 122(3) . . C1A N3A C4A 120(3) . . C1A N3A C5A 117(3) . . N3A C4A H4AA 109.5 . . N3A C4A H4AB 109.5 . . N3A C4A H4AC 109.5 . . H4AA C4A H4AB 109.5 . . H4AA C4A H4AC 109.5 . . H4AB C4A H4AC 109.5 . . O14A C1A N3A 120(3) . . O14A C1A C2A 118(2) . . N3A C1A C2A 122(3) . . N3A C5A H5AA 109.5 . . N3A C5A H5AB 109.5 . . N3A C5A H5AC 109.5 . . H5AA C5A H5AB 109.5 . . H5AA C5A H5AC 109.5 . . H5AB C5A H5AC 109.5 . . C1A C2A H2AB 109.5 . . C1A C2A H2AC 109.5 . . C1A C2A H2AD 109.5 . . H2AB C2A H2AC 109.5 . . H2AB C2A H2AD 109.5 . . H2AC C2A H2AD 109.5 . . C4B N3B C5B 108(3) . . C1B N3B C4B 120(3) . . C1B N3B C5B 130(3) . . N3B C4B H4BA 109.5 . . N3B C4B H4BB 109.5 . . N3B C4B H4BC 109.5 . . H4BA C4B H4BB 109.5 . . H4BA C4B H4BC 109.5 . . H4BB C4B H4BC 109.5 . . O14B C1B N3B 128(4) . . O14B C1B C2B 105(3) . . N3B C1B C2B 127(2) . . N3B C5B H5BA 109.5 . . N3B C5B H5BB 109.5 . . N3B C5B H5BC 109.5 . . H5BA C5B H5BB 109.5 . . H5BA C5B H5BC 109.5 . . H5BB C5B H5BC 109.5 . . C1B C2B H2BA 109.5 . . C1B C2B H2BB 109.5 . . C1B C2B H2BC 109.5 . . H2BA C2B H2BB 109.5 . . H2BA C2B H2BC 109.5 . . H2BB C2B H2BC 109.5 . . O5 C50 O9 127.5(5) . . O5 C50 H50 116.3 . . O5 C50 C51 112.5(9) . . O9 C50 H50 116.3 . . O9 C50 C51 119.2(9) . . C50 C51 H51A 109.5 . . C50 C51 H51B 109.5 . . C50 C51 H51C 109.5 . . H51A C51 H51B 109.5 . . H51A C51 H51C 109.5 . . H51B C51 H51C 109.5 . . C52 C53 H53A 109.5 . . C52 C53 H53B 109.5 . . C52 C53 H53C 109.5 . . H53A C53 H53B 109.5 . . H53A C53 H53C 109.5 . . H53B C53 H53C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Yb1 Yb2 4.2583(5) . Yb1 O15 2.306(4) . Yb1 O4 2.341(3) . Yb1 O3 2.408(4) . Yb1 O2 2.350(3) . Yb1 O6 2.242(3) . Yb1 O5 2.263(4) . Yb1 O1 2.388(4) . Yb1 O7B 2.305(10) . Yb1 O7A 2.211(8) . Yb2 O15 2.429(4) . Yb2 O11 2.347(4) . Yb2 O8 2.450(6) . Yb2 O10 2.252(4) . Yb2 O12 2.395(5) . Yb2 O9 2.252(4) . Yb2 O13 2.290(7) . Yb2 O14B 2.250(14) . Yb2 O14A 2.256(10) . O15 C52 1.254(8) . O4 C16 1.268(7) . O3 C16 1.235(7) . C46 O11 1.255(8) . C46 O12 1.238(8) . C46 C47 1.543(8) . O2 C1 1.261(6) . O8 C52 1.228(10) . O10 C31 1.237(7) . O6 C31 1.243(7) . C4 H4 0.9500 . C4 C3 1.369(8) . C4 C5 1.410(8) . O5 C50 1.220(8) . C7 H7 0.9500 . C7 C8 1.394(7) . C7 C6 1.375(9) . O1 C1 1.227(7) . C24 H24 1.0000 . C24 C17 1.615(8) 2_566 C24 C23 1.506(8) . C24 C25 1.511(8) . C17 C18 1.507(8) . C17 C30 1.525(8) . C17 C16 1.557(6) . C3 C2 1.534(7) . C3 C8 1.423(7) . C15 C2 1.531(8) . C15 C14 1.393(8) . C15 C10 1.413(7) . C44 H44 0.9500 . C44 C45 1.381(8) . C44 C43 1.415(8) . C38 C39 1.520(7) . C38 C33 1.391(7) . C38 C37 1.381(7) . C2 C9 1.628(6) 2_565 C2 C1 1.545(7) . C39 H39 1.0000 . C39 C40 1.500(7) . C39 C32 1.630(8) 2_665 C33 C34 1.398(7) . C33 C32 1.532(6) . C41 H41 0.9500 . C41 C40 1.411(7) . C41 C42 1.389(9) . C45 C40 1.395(7) . C45 C32 1.538(6) . C35 H35 0.9500 . C35 C36 1.404(9) . C35 C34 1.388(8) . C36 H36 0.9500 . C36 C37 1.392(9) . C18 C23 1.409(8) . C18 C19 1.405(8) . C23 C22 1.390(9) . C54 H54 1.0000 . C54 C55 1.509(9) . C54 C4AA 1.540(9) . C54 C47 1.624(9) 2_655 C14 H14 0.9500 . C14 C13 1.379(10) . C29 H29 0.9500 . C29 C28 1.423(10) . C29 C30 1.372(9) . C55 C60 1.426(9) . C55 C56 1.389(9) . C8 C9 1.486(7) . C34 H34 0.9500 . O9 C50 1.267(9) . C9 H9 1.0000 . C9 C10 1.514(8) . O13 H13A 0.8701 . O13 H13B 0.8700 . C5 H5 0.9500 . C5 C6 1.381(9) . C42 H42 0.9500 . C42 C43 1.398(9) . C37 H37 0.9500 . C25 C30 1.397(8) . C25 C26 1.380(9) . C59 H59 0.9500 . C59 C58 1.425(10) . C59 C60 1.382(9) . C6 H6 0.9500 . C58 H58 0.9500 . C58 C57 1.385(12) . C52 H52 0.9500 . C52 C53 1.435(17) . C28 H28 0.9500 . C28 C27 1.379(12) . C32 C31 1.559(6) . C4AA C2AA 1.373(9) . C4AA C48 1.395(9) . C13 H13 0.9500 . C13 C12 1.401(11) . C47 C60 1.529(8) . C47 C48 1.540(9) . C2AA H2AA 0.9500 . C2AA C1AA 1.402(11) . C12 H12 0.9500 . C12 C11 1.406(11) . C43 H43 0.9500 . C0AA H0AA 0.9500 . C0AA C49 1.394(11) . C0AA C1AA 1.390(11) . C10 C11 1.367(9) . C22 H22 0.9500 . C22 C21 1.393(12) . C11 H11 0.9500 . C49 H49 0.9500 . C49 C48 1.410(9) . C57 H57 0.9500 . C57 C56 1.412(11) . C1AA H1AA 0.9500 . C56 H56 0.9500 . C26 H26 0.9500 . C26 C27 1.402(12) . C19 H19 0.9500 . C19 C20 1.420(10) . C27 H27 0.9500 . C20 H20 0.9500 . C20 C21 1.391(12) . C21 H21 0.9500 . O7B C6B 1.2107 . C6B C10B 1.4644 . C6B N7B 1.3740 . C10B H10A 0.9800 . C10B H10B 0.9800 . C10B H10C 0.9800 . N7B C9B 1.4410 . N7B C8B 1.4960 . C9B H9BA 0.9800 . C9B H9BB 0.9800 . C9B H9BC 0.9800 . C8B H8BA 0.9800 . C8B H8BB 0.9800 . C8B H8BC 0.9800 . O7A C6A 1.2127 . C6A C7A 1.4632 . C6A N8A 1.3728 . C7A H7AA 0.9800 . C7A H7AB 0.9800 . C7A H7AC 0.9800 . N8A C9A 1.4424 . N8A C10A 1.4953 . C9A H9AA 0.9800 . C9A H9AB 0.9800 . C9A H9AC 0.9800 . C10A H10D 0.9800 . C10A H10E 0.9800 . C10A H10F 0.9800 . O14B C1B 1.12(3) . O14A C1A 1.23(3) . N3A C4A 1.42(5) . N3A C1A 1.37(3) . N3A C5A 1.51(4) . C4A H4AA 0.9800 . C4A H4AB 0.9800 . C4A H4AC 0.9800 . C1A C2A 1.52(5) . C5A H5AA 0.9800 . C5A H5AB 0.9800 . C5A H5AC 0.9800 . C2A H2AB 0.9800 . C2A H2AC 0.9800 . C2A H2AD 0.9800 . N3B C4B 1.43(6) . N3B C1B 1.39(4) . N3B C5B 1.58(4) . C4B H4BA 0.9800 . C4B H4BB 0.9800 . C4B H4BC 0.9800 . C1B C2B 1.68(5) . C5B H5BA 0.9800 . C5B H5BB 0.9800 . C5B H5BC 0.9800 . C2B H2BA 0.9800 . C2B H2BB 0.9800 . C2B H2BC 0.9800 . C50 H50 0.9500 . C50 C51 1.548(17) . C51 H51A 0.9800 . C51 H51B 0.9800 . C51 H51C 0.9800 . C53 H53A 0.9800 . C53 H53B 0.9800 . C53 H53C 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_4 Yb1 O15 C52 O8 -147.7(5) . . Yb1 O15 C52 C53 26(2) . . Yb1 O4 C16 O3 -6.1(5) . . Yb1 O4 C16 C17 173.1(4) . . Yb1 O3 C16 O4 6.0(5) . . Yb1 O3 C16 C17 -173.3(4) . . Yb1 O2 C1 O1 0.6(7) . . Yb1 O2 C1 C2 178.6(5) . . Yb1 O6 C31 O10 -20.7(10) . . Yb1 O6 C31 C32 160.1(5) . . Yb1 O5 C50 O9 -8.2(13) . . Yb1 O5 C50 C51 160.9(18) . . Yb1 O1 C1 O2 -0.6(7) . . Yb1 O1 C1 C2 -178.5(5) . . Yb1 O7A C6A C7A 11(3) . . Yb1 O7A C6A N8A -171(3) . . Yb2 O15 C52 O8 -1.6(6) . . Yb2 O15 C52 C53 172(2) . . Yb2 O8 C52 O15 1.6(6) . . Yb2 O8 C52 C53 -173.4(16) . . Yb2 O10 C31 O6 -3.0(8) . . Yb2 O10 C31 C32 176.3(3) . . Yb2 O9 C50 O5 0.0(18) . . Yb2 O9 C50 C51 -169(2) . . Yb2 O14B C1B N3B -97(8) . . Yb2 O14B C1B C2B 91(8) . . Yb2 O14A C1A N3A 136(5) . . Yb2 O14A C1A C2A -37(6) . . C46 C47 C60 C55 -165.7(6) . . C46 C47 C60 C59 15.7(9) . . C46 C47 C48 C4AA 163.8(5) . . C46 C47 C48 C49 -19.1(8) . . O11 C46 O12 Yb2 -7.1(6) . . O11 C46 C47 C54 16.3(8) . 2_655 O11 C46 C47 C60 -104.1(6) . . O11 C46 C47 C48 138.5(6) . . C4 C3 C2 C15 138.1(5) . . C4 C3 C2 C9 -101.5(6) . 2_565 C4 C3 C2 C1 19.6(7) . . C4 C3 C8 C7 -1.4(8) . . C4 C3 C8 C9 177.8(5) . . C4 C5 C6 C7 -3.5(10) . . O12 C46 O11 Yb2 7.3(6) . . O12 C46 C47 C54 -167.6(6) . 2_655 O12 C46 C47 C60 72.0(7) . . O12 C46 C47 C48 -45.4(7) . . C7 C8 C9 C2 99.7(6) . 2_565 C7 C8 C9 C10 -135.5(5) . . C24 C17 C18 C23 75.1(7) 2_566 . C24 C17 C18 C19 -102.7(7) 2_566 . C24 C17 C30 C29 101.9(7) 2_566 . C24 C17 C30 C25 -74.6(7) 2_566 . C24 C17 C16 O4 -179.7(5) 2_566 . C24 C17 C16 O3 -0.5(7) 2_566 . C24 C23 C22 C21 -177.1(9) . . C24 C25 C30 C17 -0.9(9) . . C24 C25 C30 C29 -177.4(7) . . C24 C25 C26 C27 179.1(8) . . C17 C24 C23 C18 -81.5(7) 2_566 . C17 C24 C23 C22 98.5(8) 2_566 . C17 C24 C25 C30 81.4(7) 2_566 . C17 C24 C25 C26 -98.3(8) 2_566 . C17 C18 C23 C24 0.7(9) . . C17 C18 C23 C22 -179.3(7) . . C17 C18 C19 C20 178.6(7) . . C3 C4 C5 C6 3.0(10) . . C3 C2 C1 O2 54.9(7) . . C3 C2 C1 O1 -127.2(6) . . C3 C8 C9 C2 -79.5(6) . 2_565 C3 C8 C9 C10 45.3(6) . . C15 C2 C1 O2 -63.4(6) . . C15 C2 C1 O1 114.5(6) . . C15 C14 C13 C12 -0.8(9) . . C15 C10 C11 C12 -2.6(8) . . C44 C45 C40 C39 -178.8(5) . . C44 C45 C40 C41 1.0(9) . . C44 C45 C32 C39 103.2(6) . 2_665 C44 C45 C32 C33 -136.7(6) . . C44 C45 C32 C31 -17.0(7) . . C38 C39 C40 C41 138.6(6) . . C38 C39 C40 C45 -41.6(7) . . C38 C33 C34 C35 -0.6(9) . . C38 C33 C32 C39 72.0(5) . 2_665 C38 C33 C32 C45 -47.6(6) . . C38 C33 C32 C31 -165.8(5) . . C2 C3 C8 C7 180.0(5) . . C2 C3 C8 C9 -0.8(7) . . C2 C15 C14 C13 -179.6(5) . . C2 C15 C10 C9 1.1(6) . . C2 C15 C10 C11 -178.6(5) . . C2 C9 C10 C15 79.5(5) 2_565 . C2 C9 C10 C11 -100.9(6) 2_565 . C39 C38 C33 C34 -179.2(5) . . C39 C38 C33 C32 3.4(8) . . C39 C38 C37 C36 179.9(6) . . C39 C32 C31 O10 176.6(4) 2_665 . C39 C32 C31 O6 -4.2(6) 2_665 . C33 C38 C39 C40 41.1(7) . . C33 C38 C39 C32 -84.4(6) . 2_665 C33 C38 C37 C36 0.9(10) . . C33 C32 C31 O10 54.3(6) . . C33 C32 C31 O6 -126.4(5) . . C41 C42 C43 C44 -2.0(13) . . C45 C44 C43 C42 3.3(12) . . C45 C32 C31 O10 -63.6(5) . . C45 C32 C31 O6 115.7(5) . . C35 C36 C37 C38 -0.8(11) . . C36 C35 C34 C33 0.6(10) . . C18 C17 C30 C29 -138.1(7) . . C18 C17 C30 C25 45.5(7) . . C18 C17 C16 O4 59.4(6) . . C18 C17 C16 O3 -121.4(6) . . C18 C23 C22 C21 2.9(14) . . C18 C19 C20 C21 -1.7(15) . . C23 C24 C25 C30 -43.8(8) . . C23 C24 C25 C26 136.5(7) . . C23 C18 C19 C20 0.8(11) . . C23 C22 C21 C20 -3.8(17) . . C40 C41 C42 C43 0.1(13) . . C40 C45 C32 C39 -73.0(5) . 2_665 C40 C45 C32 C33 47.1(6) . . C40 C45 C32 C31 166.8(5) . . C54 C55 C60 C59 180.0(6) . . C54 C55 C60 C47 1.3(9) . . C54 C55 C56 C57 -178.8(7) . . C54 C4AA C2AA C1AA 179.3(6) . . C54 C4AA C48 C47 -1.5(8) . . C54 C4AA C48 C49 -178.8(5) . . C54 C47 C60 C55 74.2(7) 2_655 . C54 C47 C60 C59 -104.5(7) 2_655 . C54 C47 C48 C4AA -74.0(7) 2_655 . C54 C47 C48 C49 103.1(7) 2_655 . C14 C15 C2 C3 -139.5(5) . . C14 C15 C2 C9 99.7(5) . 2_565 C14 C15 C2 C1 -20.3(6) . . C14 C15 C10 C9 -176.5(4) . . C14 C15 C10 C11 3.9(7) . . C14 C13 C12 C11 2.1(10) . . C29 C28 C27 C26 3.0(17) . . C55 C54 C4AA C2AA 136.9(6) . . C55 C54 C4AA C48 -43.4(7) . . C8 C7 C6 C5 1.5(10) . . C8 C3 C2 C15 -43.4(6) . . C8 C3 C2 C9 77.1(6) . 2_565 C8 C3 C2 C1 -161.8(5) . . C8 C9 C10 C15 -45.6(6) . . C8 C9 C10 C11 134.0(5) . . C34 C33 C32 C39 -105.2(6) . 2_665 C34 C33 C32 C45 135.1(6) . . C34 C33 C32 C31 16.9(7) . . C34 C35 C36 C37 0.1(10) . . C9 C2 C1 O2 176.4(5) 2_565 . C9 C2 C1 O1 -5.7(8) 2_565 . C9 C10 C11 C12 177.8(5) . . C5 C4 C3 C2 178.0(5) . . C5 C4 C3 C8 -0.5(9) . . C42 C41 C40 C39 -179.8(7) . . C42 C41 C40 C45 0.4(10) . . C37 C38 C39 C40 -138.0(6) . . C37 C38 C39 C32 96.5(6) . 2_665 C37 C38 C33 C34 -0.1(9) . . C37 C38 C33 C32 -177.5(5) . . C25 C24 C23 C18 44.0(8) . . C25 C24 C23 C22 -136.0(7) . . C25 C26 C27 C28 -2.1(16) . . C59 C58 C57 C56 -1.7(14) . . C6 C7 C8 C3 0.9(9) . . C6 C7 C8 C9 -178.2(6) . . C58 C59 C60 C55 -1.8(11) . . C58 C59 C60 C47 176.9(7) . . C58 C57 C56 C55 -0.5(13) . . C28 C29 C30 C17 -177.7(8) . . C28 C29 C30 C25 -1.3(13) . . C32 C39 C40 C41 -95.7(6) 2_665 . C32 C39 C40 C45 84.1(6) 2_665 . C32 C33 C34 C35 176.6(6) . . C32 C45 C40 C39 -2.5(7) . . C32 C45 C40 C41 177.3(5) . . C4AA C54 C55 C60 43.5(8) . . C4AA C54 C55 C56 -136.1(7) . . C4AA C2AA C1AA C0AA -0.2(11) . . C13 C12 C11 C10 -0.4(10) . . C47 C46 O11 Yb2 -176.8(5) . . C47 C46 O12 Yb2 176.9(5) . . C47 C54 C55 C60 -82.0(7) 2_655 . C47 C54 C55 C56 98.3(8) 2_655 . C47 C54 C4AA C2AA -97.3(7) 2_655 . C47 C54 C4AA C48 82.4(7) 2_655 . C60 C55 C56 C57 1.6(12) . . C60 C59 C58 C57 2.8(13) . . C60 C47 C48 C4AA 45.8(7) . . C60 C47 C48 C49 -137.1(6) . . C2AA C4AA C48 C47 178.2(6) . . C2AA C4AA C48 C49 0.9(9) . . C43 C44 C45 C40 -2.8(10) . . C43 C44 C45 C32 -178.8(6) . . C0AA C49 C48 C4AA -0.8(10) . . C0AA C49 C48 C47 -177.9(6) . . C10 C15 C2 C3 43.0(5) . . C10 C15 C2 C9 -77.7(5) . 2_565 C10 C15 C2 C1 162.2(4) . . C10 C15 C14 C13 -2.2(8) . . C49 C0AA C1AA C2AA 0.3(12) . . C1AA C0AA C49 C48 0.2(11) . . C30 C17 C18 C23 -45.3(7) . . C30 C17 C18 C19 136.9(6) . . C30 C17 C16 O4 -58.6(7) . . C30 C17 C16 O3 120.6(6) . . C30 C29 C28 C27 -1.3(16) . . C30 C25 C26 C27 -0.6(13) . . C56 C55 C60 C59 -0.4(11) . . C56 C55 C60 C47 -179.1(7) . . C48 C4AA C2AA C1AA -0.4(10) . . C48 C47 C60 C55 -45.4(7) . . C48 C47 C60 C59 135.9(7) . . C26 C25 C30 C17 178.9(7) . . C26 C25 C30 C29 2.3(12) . . C16 C17 C18 C23 -164.5(6) . . C16 C17 C18 C19 17.7(9) . . C16 C17 C30 C29 -18.5(9) . . C16 C17 C30 C25 165.1(6) . . C19 C18 C23 C24 178.6(6) . . C19 C18 C23 C22 -1.4(11) . . C19 C20 C21 C22 3.2(18) . . O7B C6B N7B C9B -176.0 . . O7B C6B N7B C8B -2.9 . . C10B C6B N7B C9B 1.9 . . C10B C6B N7B C8B 174.9 . . O7A C6A N8A C9A -176.0 . . O7A C6A N8A C10A -3.0 . . C7A C6A N8A C9A 2.0 . . C7A C6A N8A C10A 174.9 . . C4A N3A C1A O14A 2(5) . . C4A N3A C1A C2A 175(4) . . C5A N3A C1A O14A 173(3) . . C5A N3A C1A C2A -14(4) . . C4B N3B C1B O14B 11(6) . . C4B N3B C1B C2B -179(5) . . C5B N3B C1B O14B 176(4) . . C5B N3B C1B C2B -13(5) . . loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.0006 0.0011 1.0005 0.0509 -0.0622 -0.0094 -0.0006 -0.0011 -1.0005 -0.0509 0.0622 0.0094 0.9987 -0.0005 -0.0009 -0.0381 0.0031 -0.0960 -0.9987 0.0005 0.0009 0.0381 -0.0031 0.0960 0.0010 1.0010 -0.0006 0.0716 0.0591 0.0157 -0.0010 -1.0010 0.0006 -0.0716 -0.0591 -0.0157 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 -0.393 -0.319 -0.586 2521.5 449.8