#------------------------------------------------------------------------------ #$Date: 2026-05-22 23:10:54 +0100 (Fri, 22 May 2026) $ #$Revision: 306070 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/72/1577293.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_1577293 loop_ _publ_author_name 'Gerstner, Alexander' 'Arrowsmith, Merle' 'Dietz, Maximilian' 'Mihm, Cornelius' 'Braunschweig, Holger' _publ_section_title ; Zerovalent transition-metal inverse-sandwich complexes of a diborataanthracene dianion ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC02501C _journal_year 2026 _chemical_formula_moiety 'C48 H70 B2 Cr2 Li2 O12' _chemical_formula_sum 'C48 H70 B2 Cr2 Li2 O12' _chemical_formula_weight 978.54 _chemical_name_common {mu-eta6,eta6-[2,3,6,7,9,10-Me6-9,10-DBA]}{Cr(CO)3Li(thf)3}2 _chemical_name_systematic 3-Cr2 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2026-01-15 _audit_creation_method 'CIF-fill 1.6l (K.Radacki, 2005-26)' _audit_update_record ; 2026-03-18 deposited with the CCDC. 2026-05-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.726(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 41.931(2) _cell_length_b 10.3833(5) _cell_length_c 23.8066(12) _cell_measurement_reflns_used 140298 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 74.9960 _cell_measurement_theta_min 3.2390 _cell_volume 10024.5(9) _computing_cell_refinement 'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)' _computing_data_collection ; CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024)) ; _computing_data_reduction 'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)' _computing_molecular_graphics 'ShelXLe (Huebschle et all, 2011)' _computing_publication_material 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector HPA _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HyPix Arc150' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): -------------------------------------------------------------------------- 1 \w 19.00 67.00 0.50 1.02 -- 60.01 -98.00 8.00 96 2 \w -68.00 -21.00 0.50 1.02 -- -61.71 98.00 115.00 94 3 \w -78.00 -31.00 0.50 1.02 -- -71.77 98.00 115.00 94 4 \w 33.00 80.00 0.50 1.02 -- 73.47 -98.00 8.00 94 5 \w -83.00 -35.00 0.50 1.02 -- -76.37 98.00 115.00 96 6 \w 39.00 87.00 0.50 1.02 -- 80.30 -98.00 8.00 96 7 \w -12.00 14.00 0.50 1.02 -- -14.00 85.00 164.07 52 8 \w -88.00 -58.00 0.50 1.02 -- -42.00 -51.00 -52.53 60 9 \w 58.00 88.00 0.50 1.02 -- 42.00 52.00 -36.98 60 10 \w -93.00 -62.00 0.50 1.02 -- -46.00 -49.00-109.51 62 11 \w -105.00 -74.00 0.50 1.02 -- -58.00 -50.00-168.12 62 12 \w -105.00 -74.00 0.50 1.02 -- -58.00 -49.00 120.04 62 13 \w 19.00 65.00 0.50 1.02 -- 60.01 -95.00-180.00 92 14 \w -110.00 -77.00 0.50 1.02 -- -62.00 -45.00 154.07 66 15 \w -108.00 -77.00 0.50 1.02 -- -62.00 -52.00-125.81 62 16 \w -113.00 -82.00 0.50 1.02 -- -66.00 -48.00 95.85 62 17 \w -111.00 -83.00 0.50 1.02 -- -66.00 -56.00 42.64 56 18 \w -119.00 -88.00 0.50 1.02 -- -74.00 -58.00 81.55 62 19 \w -119.00 -89.00 0.50 1.02 -- -74.00 -56.00 -38.98 60 20 \w -119.00 -89.00 0.50 1.02 -- -74.00 -55.00 20.24 60 21 \w -121.00 -91.00 0.50 1.02 -- -78.00 -62.00 176.50 60 22 \w -92.00 -36.00 0.50 1.02 -- -79.50 109.00 98.70 112 23 \w -123.00 -93.00 0.50 1.02 -- -79.50 -60.00 -47.42 60 24 \w -123.00 -93.00 0.50 1.02 -- -79.50 -61.00 128.00 60 25 \w -97.00 -35.00 0.50 1.02 -- -79.50 116.00-146.02 124 26 \w -97.00 -36.00 0.50 1.02 -- -79.50 115.00 -12.42 122 27 \w -98.00 -35.00 0.50 1.02 -- -79.50 118.00 130.29 126 28 \w -102.00 -34.00 0.50 1.02 -- -79.50 131.00 -24.92 136 29 \w -97.00 -36.00 0.50 1.02 -- -79.50 114.00-118.48 122 30 \w -97.00 -35.00 0.50 1.02 -- -79.50 117.00 -8.66 124 31 \w -123.00 -93.00 0.50 1.02 -- -79.50 -62.00-141.67 60 32 \w -97.00 -36.00 0.50 1.02 -- -79.50 114.00 -84.28 122 33 \w -123.00 -94.00 0.50 1.02 -- -79.50-119.00 126.20 58 34 \w -77.00 -42.00 0.50 1.02 -- -79.50 84.00 -46.07 70 35 \w -126.00 -96.00 0.50 1.02 -- -79.50 -49.00 133.75 60 36 \w -124.00 -94.00 0.50 1.02 -- -79.50 -57.00 88.85 60 37 \w -102.00 -34.00 0.50 1.02 -- -79.50 131.00-107.32 136 38 \w -97.00 -71.00 0.50 1.02 -- -79.50 116.00 40.23 52 39 \w -97.00 -53.00 0.50 1.02 -- -79.50 114.00 119.49 88 40 \w -96.00 -49.00 0.50 1.02 -- -79.50 114.00 15.01 94 41 \w -97.00 -70.00 0.50 1.02 -- -79.50 114.00 78.00 54 42 \w -97.00 -70.00 0.50 1.02 -- -79.50 114.00 31.98 54 43 \w -96.00 -36.00 0.50 1.02 -- -79.50 114.00 153.93 120 44 \w -71.00 -46.00 0.50 1.02 -- -79.50 116.00 17.84 50 45 \w -65.00 -39.00 0.50 1.02 -- -79.50 114.00 31.98 52 46 \w -85.00 -59.00 0.50 1.02 -- -79.50 107.00 -27.62 52 47 \w -64.00 -37.00 0.50 1.02 -- -79.50 131.00 56.35 54 48 \w -126.00-101.00 0.50 1.02 -- -79.50 -49.00 -70.12 50 49 \w -121.00 -96.00 0.50 1.02 -- -79.50 -65.00-155.11 50 50 \w -93.00 -67.00 0.50 1.02 -- -79.50 117.00 41.51 52 51 \w -60.00 -35.00 0.50 1.02 -- -79.50 124.00 87.48 50 52 \w -125.00-100.00 0.50 1.02 -- -79.50 -54.00 155.20 50 53 \w -100.00 -74.00 0.50 1.02 -- -79.50 124.00 87.48 52 54 \w -61.00 -35.00 0.50 1.02 -- -79.50 125.00 -39.38 52 55 \w -97.00 -71.00 0.50 1.02 -- -79.50 114.00 -27.45 52 56 \w -91.00 -65.00 0.50 1.02 -- -79.50 118.00 67.25 52 57 \w 89.00 128.00 0.50 1.02 -- 80.30 15.00 30.00 78 58 \w 90.00 122.00 0.50 1.02 -- 80.30 15.00-150.00 64 59 \w 56.00 82.00 0.50 1.02 -- 80.30 15.00 30.00 52 60 \w 41.00 66.00 0.50 1.02 -- 80.30-112.00 30.00 50 61 \w 42.00 89.00 0.50 1.02 -- 80.30-112.00 -60.00 94 62 \w 40.00 65.00 0.50 1.02 -- 80.30 -95.00 60.00 50 63 \w 49.00 75.00 0.50 1.02 -- 80.30-112.00 90.00 52 64 \w 39.00 64.00 0.50 1.02 -- 80.30-112.00 150.00 50 65 \w 62.00 88.00 0.50 1.02 -- 80.30 15.00-150.00 52 66 \w 40.00 66.00 0.50 1.02 -- 80.30 -95.00-120.00 52 67 \w 101.00 126.00 0.50 1.02 -- 80.30 15.00 0.00 50 68 \w 39.00 73.00 0.50 1.02 -- 80.30-112.00 -90.00 68 69 \w 45.00 74.00 0.50 1.02 -- 80.30 -95.00 -60.00 58 70 \w 96.00 127.00 0.50 1.02 -- 80.30 15.00 90.00 62 71 \w 69.00 95.00 0.50 1.02 -- 80.30 15.00 90.00 52 72 \w 75.00 112.00 0.50 1.02 -- 80.30 15.00 150.00 74 73 \w 40.00 84.00 0.50 1.02 -- 80.30-112.00 120.00 88 74 \w 87.00 124.00 0.50 1.02 -- 80.30 15.00 -30.00 74 75 \w 46.00 92.00 0.50 1.02 -- 80.30-112.00 0.00 92 76 \w 44.00 78.00 0.50 1.02 -- 80.30 -95.00 150.00 68 77 \w 75.00 127.00 0.50 1.02 -- 80.30 15.00 120.00 104 78 \w 41.00 67.00 0.50 1.02 -- 80.30-112.00 -30.00 52 79 \w 93.00 126.00 0.50 1.02 -- 80.30 15.00 -90.00 66 80 \w 40.00 65.00 0.50 1.02 -- 80.30-112.00-180.00 50 81 \w 44.00 70.00 0.50 1.02 -- 80.30 -95.00 120.00 52 82 \w 40.00 68.00 0.50 1.02 -- 80.30 -95.00 90.00 56 83 \w 40.00 65.00 0.50 1.02 -- 80.30 -95.00 30.00 50 84 \w 40.00 66.00 0.50 1.02 -- 80.30 -95.00-180.00 52 85 \w 97.00 127.00 0.50 1.02 -- 80.30 15.00 -60.00 60 86 \w 80.00 123.00 0.50 1.02 -- 80.30 15.00-120.00 86 87 \w 38.00 98.00 0.50 1.02 -- 82.00-116.00 -75.40 120 88 \w 44.00 82.00 0.50 1.02 -- 83.50 -93.00-171.55 76 89 \w 43.00 93.00 0.50 1.02 -- 83.50-101.00-134.80 100 90 \w 42.00 91.00 0.50 1.02 -- 83.50 -99.00 44.93 98 91 \w 47.00 92.00 0.50 1.02 -- 83.50-102.00 1.26 90 92 \w 55.00 83.00 0.50 1.02 -- 83.50 -95.00 42.09 56 93 \w 99.00 127.00 0.50 1.02 -- 83.50 43.00-150.19 56 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-R' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type ; CrysAlisPro convention (1999,Acta A55,543-557) ; _diffrn_orient_matrix_UB_11 -0.0168788000 _diffrn_orient_matrix_UB_12 -0.0927209000 _diffrn_orient_matrix_UB_13 0.0339902000 _diffrn_orient_matrix_UB_21 -0.0315428000 _diffrn_orient_matrix_UB_22 0.0027589000 _diffrn_orient_matrix_UB_23 -0.0501699000 _diffrn_orient_matrix_UB_31 0.0127683000 _diffrn_orient_matrix_UB_32 -0.1157955000 _diffrn_orient_matrix_UB_33 -0.0283832000 _diffrn_radiation_monochromator 'multi-layer mirror' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_xray_symbol K-L~2,3~ _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_unetI/netI 0.0167 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 281208 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.069 _diffrn_reflns_theta_min 3.269 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet-R X-ray Source' _exptl_absorpt_coefficient_mu 4.046 _exptl_absorpt_correction_T_max 0.772 _exptl_absorpt_correction_T_min 0.444 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.297 _exptl_crystal_description block _exptl_crystal_F_000 4144 _exptl_crystal_preparation ; For data collection the crystal was immersed in a film of perfluoropolyether oil, mounted on a polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800). ; _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.442 _refine_diff_density_min -0.522 _refine_diff_density_rms 0.046 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1863 _refine_ls_number_reflns 19053 _refine_ls_number_restraints 5497 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0367 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+4.4590P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1019 _refine_ls_wR_factor_ref 0.1040 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17405 _reflns_number_total 19053 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02501c2.cif _cod_data_source_block AlGe033_AlGe_a _cod_original_cell_volume 10024.4(9) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1577293 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.367 _shelx_estimated_absorpt_t_max 0.564 _shelx_res_file ; TITL AlGe033_AlGe_a.res in P2(1)/c AlGe033_AlGe_a.res created by SHELXL-2019/2 at 12:33:19 on 15-Jan-2026 REM Old TITL AlGe033_AlGe in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.136, Rweak 0.007, Alpha 0.051, Orientation as input REM Formula found by SHELXT: C105 Li4 O22 Cr4 CELL 1.54184 41.9305 10.3833 23.8066 90.000 104.726 90.000 ZERR 8.000 0.0024 0.0005 0.0012 0. 0.004 0. LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H LI B O CR UNIT 384 560 16 16 96 16 TEMP -173 SIZE 0.16 0.22 0.31 L.S. 50 BOND $H LIST 4 CONF ACTA FMAP 2 PLAN 20 shel 999 0.82 SUMP 1.0 0.0000001 1.0 3 1.0 10 1.0 11 SUMP 1.0 0.0000001 1.0 12 1.0 13 1.0 14 WGHT 0.060500 4.459000 FVAR 0.09603 0.38821 0.50140 0.65294 0.31092 0.42067 0.23330 FVAR 0.67391 0.50288 0.37761 0.12100 0.44525 0.36000 0.19476 FVAR 0.45758 RESI 1 MAIN LI1 3 0.561550 0.404044 1.183707 11.00000 0.03578 0.03097 = 0.03125 0.00249 0.01057 -0.00354 LI2 3 0.683704 0.467899 0.782424 11.00000 0.03934 0.05702 = 0.04755 -0.00692 0.01519 0.00437 CR1 6 0.629829 0.535931 1.066492 11.00000 0.02258 0.01833 = 0.02259 0.00099 0.00593 -0.00132 CR2 6 0.616880 0.559142 0.913131 11.00000 0.02244 0.02220 = 0.02257 0.00200 0.00611 0.00122 O1 5 0.586067 0.395096 1.126162 11.00000 0.04392 0.03071 = 0.03932 0.00197 0.02173 -0.00580 C1 1 0.603334 0.453594 1.102412 11.00000 0.02968 0.02254 = 0.02618 -0.00132 0.00736 0.00030 O2 5 0.638028 0.754478 1.150648 11.00000 0.05116 0.03204 = 0.04295 -0.01169 0.01404 -0.00729 C2 1 0.634663 0.669607 1.117293 11.00000 0.03042 0.02583 = 0.03028 0.00243 0.00864 -0.00295 O3 5 0.685921 0.407699 1.150702 11.00000 0.03667 0.04508 = 0.04168 0.01241 -0.00208 0.00581 C3 1 0.664293 0.458371 1.117140 11.00000 0.03385 0.02853 = 0.02951 0.00094 0.00968 -0.00408 O4 5 0.559727 0.451897 0.823911 11.00000 0.03646 0.05631 = 0.03921 -0.01547 -0.00473 0.00079 C4 1 0.581821 0.495267 0.859468 11.00000 0.03211 0.03315 = 0.03091 -0.00014 0.00991 0.00625 O5 5 0.613586 0.803337 0.845588 11.00000 0.05820 0.04668 = 0.05494 0.02741 0.01246 0.00043 C5 1 0.614608 0.707654 0.872344 11.00000 0.03486 0.03759 = 0.03298 0.00549 0.00857 0.00117 O6 5 0.657686 0.457001 0.837940 11.00000 0.04602 0.07967 = 0.03947 -0.00999 0.02109 0.01217 C6 1 0.641775 0.496934 0.869076 11.00000 0.03082 0.04183 = 0.02742 0.00174 0.00609 0.00437 RESI 0 RESI 2 MAIN LI1 3 0.817501 0.577245 0.684849 11.00000 0.03860 0.04061 = 0.03758 -0.00566 0.01174 0.00411 LI2 3 0.928496 0.536402 0.295668 11.00000 0.03775 0.04252 = 0.03272 0.00532 0.00786 -0.00122 CR1 6 0.888588 0.458673 0.569013 11.00000 0.02306 0.01858 = 0.02612 0.00083 0.00596 0.00002 CR2 6 0.857670 0.449694 0.414987 11.00000 0.03133 0.02132 = 0.02626 0.00020 0.00806 0.00286 O1 5 0.900952 0.234599 0.650545 11.00000 0.05658 0.03222 = 0.04049 0.01236 0.01047 0.00419 C1 1 0.896277 0.321385 0.617862 11.00000 0.03364 0.02785 = 0.03033 -0.00162 0.00702 0.00066 O2 5 0.853913 0.584782 0.648553 11.00000 0.04703 0.03684 = 0.03670 -0.00461 0.01703 0.00559 C2 1 0.868079 0.533920 0.617172 11.00000 0.03124 0.02355 = 0.02938 0.00237 0.00607 0.00022 O3 5 0.950375 0.581843 0.639298 11.00000 0.03610 0.04447 = 0.07160 -0.01266 -0.00785 -0.00694 C3 1 0.926477 0.532500 0.610480 11.00000 0.03383 0.02809 = 0.04201 -0.00003 0.00742 0.00290 SAME_CO C4 O4 RESI 21 CO PART 1 91 C4 1 0.839433 0.300910 0.377697 91.00000 0.05443 0.02653 = 0.02434 0.00373 0.01689 0.00152 O4 5 0.826549 0.209174 0.352645 91.00000 0.09493 0.03413 = 0.04928 -0.01718 0.02456 -0.01415 RESI 22 CO PART 2 -91 C4 1 0.848130 0.312939 0.367916 -91.00000 0.06982 0.03174 = 0.03088 0.00484 0.01884 0.00240 O4 5 0.841470 0.221646 0.338448 -91.00000 0.09418 0.04141 = 0.05810 -0.02527 0.00983 -0.00366 PART 0 RESI 2 MAIN O5 5 0.797766 0.583236 0.344280 11.00000 0.04147 0.05498 = 0.05691 0.00909 -0.00899 0.00824 C5 1 0.820997 0.531245 0.372495 11.00000 0.03706 0.03024 = 0.03614 -0.00184 0.00732 -0.00476 O6 5 0.890811 0.542898 0.326510 11.00000 0.05979 0.08620 = 0.04771 0.02787 0.03254 0.02430 C6 1 0.877684 0.504529 0.362143 11.00000 0.04047 0.05064 = 0.03450 0.00757 0.01214 0.01527 RESI 0 RESI 3 DBA B1 4 0.599737 0.430176 0.981768 11.00000 0.02423 0.02051 = 0.02301 -0.00027 0.00608 -0.00242 B2 4 0.644725 0.674309 0.996955 11.00000 0.02432 0.02050 = 0.02350 0.00112 0.00592 -0.00181 C3 1 0.576209 0.307293 0.973697 11.00000 0.02633 0.02282 = 0.03596 -0.00363 0.00941 -0.00314 AFIX 137 H3A 2 0.557978 0.318430 0.938955 11.00000 -1.50000 H3B 2 0.567370 0.297810 1.007828 11.00000 -1.50000 H3C 2 0.588817 0.230106 0.969346 11.00000 -1.50000 AFIX 0 C4 1 0.666394 0.802547 1.003752 11.00000 0.02668 0.02309 = 0.03883 0.00126 0.01011 -0.00263 AFIX 137 H4A 2 0.666159 0.845254 1.040354 11.00000 -1.50000 H4B 2 0.657190 0.860619 0.971219 11.00000 -1.50000 H4C 2 0.689132 0.780469 1.003853 11.00000 -1.50000 AFIX 0 C5 1 0.586088 0.568812 0.983793 11.00000 0.02188 0.02219 = 0.02022 0.00058 0.00568 -0.00147 C6 1 0.551335 0.589823 0.978699 11.00000 0.02291 0.02421 = 0.02480 0.00087 0.00680 -0.00245 AFIX 43 H6 2 0.537266 0.516714 0.973558 11.00000 -1.20000 AFIX 0 C7 1 0.537565 0.707955 0.980825 11.00000 0.02469 0.02683 = 0.02302 0.00201 0.00628 0.00094 C8 1 0.558547 0.820152 0.988576 11.00000 0.02835 0.02247 = 0.02694 0.00210 0.00710 0.00334 C9 1 0.591338 0.805329 0.993245 11.00000 0.02541 0.02050 = 0.02895 0.00067 0.00681 -0.00185 AFIX 43 H9 2 0.604737 0.880328 0.998024 11.00000 -1.20000 AFIX 0 C10 1 0.606969 0.681754 0.991343 11.00000 0.02416 0.01914 = 0.02267 0.00219 0.00617 0.00008 C11 1 0.658580 0.536520 0.995998 11.00000 0.02232 0.02141 = 0.02192 0.00321 0.00576 -0.00026 C12 1 0.693507 0.513993 1.003220 11.00000 0.02272 0.02422 = 0.03012 0.00378 0.00803 -0.00201 AFIX 43 H12 2 0.707586 0.586785 1.006473 11.00000 -1.20000 AFIX 0 C13 1 0.707249 0.395920 1.005606 11.00000 0.02369 0.02711 = 0.03660 0.00718 0.00828 0.00186 C14 1 0.686269 0.282570 0.998699 11.00000 0.02794 0.02347 = 0.03479 0.00424 0.00884 0.00397 C15 1 0.653481 0.298125 0.990348 11.00000 0.02667 0.02004 = 0.02770 0.00161 0.00738 -0.00080 AFIX 43 H15 2 0.640039 0.223207 0.984974 11.00000 -1.20000 AFIX 0 C16 1 0.637500 0.422154 0.989072 11.00000 0.02368 0.01946 = 0.02110 0.00191 0.00597 -0.00008 C17 1 0.501084 0.722111 0.974142 11.00000 0.02598 0.03077 = 0.03079 0.00183 0.00812 0.00296 AFIX 137 H17A 2 0.497279 0.766193 1.008256 11.00000 -1.50000 H17B 2 0.490817 0.636704 0.970606 11.00000 -1.50000 H17C 2 0.491390 0.772656 0.939210 11.00000 -1.50000 AFIX 0 C18 1 0.543906 0.952355 0.990858 11.00000 0.03265 0.02425 = 0.04716 0.00065 0.01155 0.00527 AFIX 137 H18A 2 0.561285 1.017494 0.995324 11.00000 -1.50000 H18B 2 0.534009 0.957076 1.023925 11.00000 -1.50000 H18C 2 0.526923 0.968276 0.954804 11.00000 -1.50000 AFIX 0 C19 1 0.701382 0.150086 1.001962 11.00000 0.03447 0.02470 = 0.05989 0.00600 0.01474 0.00651 AFIX 137 H19A 2 0.683883 0.085024 0.994968 11.00000 -1.50000 H19B 2 0.716229 0.136982 1.040582 11.00000 -1.50000 H19C 2 0.713854 0.142172 0.972456 11.00000 -1.50000 AFIX 0 C20 1 0.744047 0.378438 1.016908 11.00000 0.02654 0.03488 = 0.06292 0.01280 0.01113 0.00478 AFIX 137 H20A 2 0.749048 0.331619 0.984434 11.00000 -1.50000 H20B 2 0.752224 0.329356 1.052853 11.00000 -1.50000 H20C 2 0.754776 0.462980 1.020780 11.00000 -1.50000 AFIX 0 RESI 0 RESI 4 DBA B1 4 0.853796 0.327987 0.497322 11.00000 0.02640 0.02142 = 0.02749 0.00063 0.00603 -0.00110 B2 4 0.895612 0.570891 0.486298 11.00000 0.02806 0.02154 = 0.02907 0.00196 0.00891 -0.00016 C3 1 0.833340 0.201015 0.502715 11.00000 0.02974 0.02267 = 0.04435 0.00089 0.00948 -0.00241 AFIX 137 H3A 2 0.830143 0.150160 0.467035 11.00000 -1.50000 H3B 2 0.811824 0.225152 0.508585 11.00000 -1.50000 H3C 2 0.845491 0.149752 0.535836 11.00000 -1.50000 AFIX 0 C4 1 0.917702 0.692101 0.480163 11.00000 0.02890 0.02499 = 0.04314 0.00453 0.01335 -0.00006 AFIX 137 H4A 2 0.925375 0.683543 0.444743 11.00000 -1.50000 H4B 2 0.936747 0.696493 0.513957 11.00000 -1.50000 H4C 2 0.904589 0.770919 0.478013 11.00000 -1.50000 AFIX 0 C5 1 0.840227 0.466441 0.498209 11.00000 0.02250 0.02121 = 0.02400 0.00061 0.00514 -0.00175 C6 1 0.807191 0.489790 0.504700 11.00000 0.02327 0.02305 = 0.02993 -0.00033 0.00648 -0.00232 AFIX 43 H6 2 0.793842 0.417248 0.507341 11.00000 -1.20000 AFIX 0 C7 1 0.794252 0.608211 0.507217 11.00000 0.02240 0.02696 = 0.02747 -0.00180 0.00449 0.00027 C8 1 0.813947 0.721121 0.502267 11.00000 0.02594 0.02170 = 0.02752 -0.00068 0.00353 0.00213 C9 1 0.844752 0.705033 0.495612 11.00000 0.02618 0.02014 = 0.02594 0.00088 0.00545 -0.00116 AFIX 43 H9 2 0.857201 0.779896 0.492436 11.00000 -1.20000 AFIX 0 C10 1 0.860001 0.580386 0.493015 11.00000 0.02434 0.02037 = 0.02351 0.00140 0.00512 -0.00091 C11 1 0.908803 0.431382 0.484335 11.00000 0.02611 0.02203 = 0.02646 0.00170 0.00846 -0.00002 C12 1 0.941215 0.409802 0.475536 11.00000 0.02790 0.02645 = 0.02974 0.00226 0.00940 -0.00040 AFIX 43 H12 2 0.954165 0.482905 0.471890 11.00000 -1.20000 AFIX 0 C13 1 0.954307 0.291095 0.472157 11.00000 0.02887 0.03038 = 0.02526 0.00019 0.00741 0.00355 C14 1 0.935211 0.178903 0.478833 11.00000 0.03131 0.02454 = 0.02838 -0.00249 0.00535 0.00294 C15 1 0.904550 0.194497 0.486935 11.00000 0.02949 0.02096 = 0.03077 -0.00121 0.00620 -0.00012 AFIX 43 H15 2 0.892348 0.119573 0.491089 11.00000 -1.20000 AFIX 0 C16 1 0.889369 0.319032 0.489606 11.00000 0.02790 0.02069 = 0.02510 0.00119 0.00730 0.00131 C17 1 0.760198 0.626064 0.516346 11.00000 0.02539 0.03189 = 0.04312 -0.00197 0.01056 0.00185 AFIX 137 H17A 2 0.761634 0.678064 0.551256 11.00000 -1.50000 H17B 2 0.750719 0.541740 0.521113 11.00000 -1.50000 H17C 2 0.746132 0.669979 0.482598 11.00000 -1.50000 AFIX 0 C18 1 0.799912 0.853842 0.504905 11.00000 0.03117 0.02349 = 0.04774 -0.00105 0.00905 0.00381 AFIX 137 H18A 2 0.815780 0.918433 0.498961 11.00000 -1.50000 H18B 2 0.795501 0.866949 0.542999 11.00000 -1.50000 H18C 2 0.779321 0.862505 0.474473 11.00000 -1.50000 AFIX 0 C19 1 0.949732 0.046148 0.477309 11.00000 0.03325 0.02698 = 0.05108 -0.00682 0.00872 0.00519 AFIX 137 H19A 2 0.933689 -0.018903 0.482075 11.00000 -1.50000 H19B 2 0.969827 0.038009 0.508893 11.00000 -1.50000 H19C 2 0.955097 0.033240 0.439970 11.00000 -1.50000 AFIX 0 C20 1 0.988127 0.275522 0.462023 11.00000 0.03069 0.03769 = 0.03588 -0.00109 0.01019 0.00540 AFIX 137 H20A 2 1.002197 0.227074 0.494277 11.00000 -1.50000 H20B 2 0.997800 0.360611 0.459589 11.00000 -1.50000 H20C 2 0.986385 0.228752 0.425612 11.00000 -1.50000 AFIX 0 RESI 0 SIMU 0.01 O1_5 > C5_116 SAME_THF O1 > C5 PART 1 21 RESI 5 THF O1 5 0.592275 0.375757 1.258531 21.00000 0.03131 0.04941 = 0.03377 0.00123 0.00692 0.00128 C2 1 0.578341 0.387681 1.307798 21.00000 0.04182 0.04678 = 0.02976 0.00717 0.00773 0.01500 AFIX 23 H2A 2 0.561231 0.321168 1.306326 21.00000 -1.20000 H2B 2 0.568225 0.473679 1.308319 21.00000 -1.20000 AFIX 0 C3 1 0.606320 0.369675 1.360218 21.00000 0.04581 0.05760 = 0.04439 0.00491 0.00467 -0.00291 AFIX 23 H3A 2 0.606925 0.279836 1.374378 21.00000 -1.20000 H3B 2 0.604009 0.428272 1.391752 21.00000 -1.20000 AFIX 0 C4 1 0.637470 0.400594 1.341538 21.00000 0.04177 0.04819 = 0.04478 -0.00615 -0.00305 0.00379 AFIX 23 H4A 2 0.644889 0.489735 1.352480 21.00000 -1.20000 H4B 2 0.655445 0.340217 1.359500 21.00000 -1.20000 AFIX 0 C5 1 0.627562 0.385044 1.276581 21.00000 0.04258 0.06627 = 0.05424 0.00140 0.00316 0.00369 AFIX 23 H5A 2 0.635171 0.459988 1.257788 21.00000 -1.20000 H5B 2 0.637684 0.306292 1.265231 21.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -21 RESI 51 THF O1 5 0.593487 0.387899 1.256190 -21.00000 0.03613 0.04429 = 0.03057 -0.00015 0.00331 -0.00056 C2 1 0.584911 0.372690 1.310759 -21.00000 0.04885 0.05805 = 0.03637 0.01222 0.00575 -0.00101 AFIX 23 H2A 2 0.570543 0.296434 1.309235 -21.00000 -1.20000 H2B 2 0.572844 0.449598 1.318832 -21.00000 -1.20000 AFIX 0 C3 1 0.616201 0.355877 1.357563 -21.00000 0.06042 0.04165 = 0.03951 0.00457 -0.00712 0.00800 AFIX 23 H3A 2 0.616696 0.270930 1.376650 -21.00000 -1.20000 H3B 2 0.618553 0.424303 1.387297 -21.00000 -1.20000 AFIX 0 C4 1 0.643008 0.365548 1.326096 -21.00000 0.05073 0.05178 = 0.06226 0.00770 -0.01387 0.00406 AFIX 23 H4A 2 0.650925 0.278928 1.318679 -21.00000 -1.20000 H4B 2 0.661877 0.416177 1.348988 -21.00000 -1.20000 AFIX 0 C5 1 0.627008 0.433016 1.269612 -21.00000 0.03343 0.02934 = 0.04581 0.00241 0.00098 0.00018 AFIX 23 H5A 2 0.628002 0.527732 1.274514 -21.00000 -1.20000 H5B 2 0.637838 0.408829 1.238717 -21.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 31 RESI 6 THF O1 5 0.542799 0.580418 1.179685 31.00000 0.03396 0.02381 = 0.03559 -0.00014 0.00891 0.00042 C2 1 0.516314 0.628912 1.133287 31.00000 0.04366 0.03048 = 0.03481 0.00738 0.00385 0.00165 AFIX 23 H2A 2 0.495306 0.584923 1.132860 31.00000 -1.20000 H2B 2 0.521271 0.616500 1.095149 31.00000 -1.20000 AFIX 0 C3 1 0.514423 0.770770 1.146823 31.00000 0.05297 0.02692 = 0.03844 0.00521 0.00608 0.00141 AFIX 23 H3A 2 0.505849 0.821248 1.110871 31.00000 -1.20000 H3B 2 0.500055 0.785358 1.173404 31.00000 -1.20000 AFIX 0 C4 1 0.549271 0.806430 1.175159 31.00000 0.06124 0.03239 = 0.05680 0.00969 -0.00088 -0.00520 AFIX 23 H4A 2 0.550357 0.860587 1.209821 31.00000 -1.20000 H4B 2 0.559035 0.854905 1.147818 31.00000 -1.20000 AFIX 0 C5 1 0.567496 0.681304 1.192336 31.00000 0.03955 0.03475 = 0.04323 -0.00138 0.01112 -0.00318 AFIX 23 H5A 2 0.584082 0.668029 1.169803 31.00000 -1.20000 H5B 2 0.578907 0.681811 1.234207 31.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -31 RESI 61 THF O1 5 0.545917 0.576656 1.180750 -31.00000 0.04393 0.02930 = 0.03310 0.00276 0.01024 -0.00228 C2 1 0.524431 0.636221 1.130568 -31.00000 0.05460 0.03184 = 0.03992 0.00329 0.00376 -0.00090 AFIX 23 H2A 2 0.501208 0.630232 1.132724 -31.00000 -1.20000 H2B 2 0.526466 0.592532 1.094680 -31.00000 -1.20000 AFIX 0 C3 1 0.534634 0.774768 1.130156 -31.00000 0.08363 0.03273 = 0.03843 0.00593 0.00992 -0.00229 AFIX 23 H3A 2 0.515132 0.832041 1.120118 -31.00000 -1.20000 H3B 2 0.548067 0.788833 1.101992 -31.00000 -1.20000 AFIX 0 C4 1 0.554937 0.798974 1.192217 -31.00000 0.07492 0.03013 = 0.02202 -0.00173 0.01005 -0.00767 AFIX 23 H4A 2 0.571580 0.867341 1.193633 -31.00000 -1.20000 H4B 2 0.540714 0.822770 1.218015 -31.00000 -1.20000 AFIX 0 C5 1 0.571071 0.668579 1.208327 -31.00000 0.04902 0.03027 = 0.03017 -0.00380 0.01088 -0.00741 AFIX 23 H5A 2 0.590957 0.659439 1.193440 -31.00000 -1.20000 H5B 2 0.577407 0.656653 1.250985 -31.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 41 RESI 7 THF O1 5 0.526693 0.281364 1.181099 41.00000 0.02999 0.02691 = 0.03554 0.00618 0.01057 -0.00225 C2 1 0.531246 0.142573 1.186037 41.00000 0.03261 0.02414 = 0.03923 0.00565 0.01175 0.00241 AFIX 23 H2A 2 0.551702 0.120604 1.215768 41.00000 -1.20000 H2B 2 0.532278 0.104444 1.148425 41.00000 -1.20000 AFIX 0 C3 1 0.500934 0.095432 1.204068 41.00000 0.03073 0.02725 = 0.04269 0.00904 0.00682 0.00742 AFIX 23 H3A 2 0.495422 0.005618 1.191272 41.00000 -1.20000 H3B 2 0.504221 0.100708 1.246682 41.00000 -1.20000 AFIX 0 C4 1 0.474410 0.188243 1.172732 41.00000 0.02733 0.02580 = 0.04036 0.00458 0.00739 0.00170 AFIX 23 H4A 2 0.465668 0.163476 1.131524 41.00000 -1.20000 H4B 2 0.455991 0.192417 1.191718 41.00000 -1.20000 AFIX 0 C5 1 0.492752 0.314433 1.178159 41.00000 0.03392 0.02692 = 0.03776 0.00600 0.01363 0.00392 AFIX 23 H5A 2 0.483541 0.369968 1.144095 41.00000 -1.20000 H5B 2 0.491188 0.360695 1.213724 41.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -41 RESI 71 THF O1 5 0.526826 0.284365 1.174763 -41.00000 0.03068 0.02480 = 0.03325 0.00144 0.00890 0.00370 C2 1 0.527878 0.147757 1.187689 -41.00000 0.02874 0.02960 = 0.03256 0.00162 0.00961 0.00908 AFIX 23 H2A 2 0.547007 0.127738 1.220569 -41.00000 -1.20000 H2B 2 0.529858 0.097244 1.153467 -41.00000 -1.20000 AFIX 0 C3 1 0.496020 0.115368 1.203265 -41.00000 0.02702 0.02606 = 0.03711 0.00785 0.01593 0.00205 AFIX 23 H3A 2 0.488422 0.027483 1.190244 -41.00000 -1.20000 H3B 2 0.498527 0.122259 1.245643 -41.00000 -1.20000 AFIX 0 C4 1 0.472575 0.216259 1.170527 -41.00000 0.03599 0.02533 = 0.03286 0.00583 0.00832 0.01010 AFIX 23 H4A 2 0.462803 0.189101 1.129931 -41.00000 -1.20000 H4B 2 0.454630 0.233583 1.189655 -41.00000 -1.20000 AFIX 0 C5 1 0.494240 0.332840 1.172769 -41.00000 0.03127 0.02795 = 0.03455 0.00434 0.00711 0.00024 AFIX 23 H5A 2 0.486032 0.387181 1.137916 -41.00000 -1.20000 H5B 2 0.494610 0.385048 1.207726 -41.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 51 RESI 8 THF O1 5 0.702768 0.632708 0.807095 51.00000 0.05023 0.07426 = 0.05556 0.00292 -0.00113 -0.01208 C2 1 0.685833 0.736961 0.773567 51.00000 0.06563 0.07941 = 0.05477 -0.00980 -0.00022 -0.00010 AFIX 23 H2A 2 0.662517 0.738069 0.775443 51.00000 -1.20000 H2B 2 0.686319 0.726848 0.732443 51.00000 -1.20000 AFIX 0 C3 1 0.702210 0.858833 0.797132 51.00000 0.07361 0.07669 = 0.06420 -0.01047 0.00183 0.00699 AFIX 23 H3A 2 0.720687 0.879195 0.779718 51.00000 -1.20000 H3B 2 0.686403 0.931494 0.790043 51.00000 -1.20000 AFIX 0 C4 1 0.714194 0.831748 0.859425 51.00000 0.08454 0.08604 = 0.06561 -0.00189 -0.00867 -0.01221 AFIX 23 H4A 2 0.698401 0.863500 0.880883 51.00000 -1.20000 H4B 2 0.735878 0.872938 0.875624 51.00000 -1.20000 AFIX 0 C5 1 0.717100 0.685725 0.863172 51.00000 0.07953 0.09250 = 0.06609 0.00281 -0.01835 -0.01781 AFIX 23 H5A 2 0.740589 0.660438 0.876284 51.00000 -1.20000 H5B 2 0.705495 0.652512 0.891572 51.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -51 RESI 81 THF O1 5 0.701811 0.641640 0.782396 -51.00000 0.03514 0.06497 = 0.04230 -0.01331 0.01070 -0.00282 C2 1 0.681568 0.749655 0.791872 -51.00000 0.04397 0.06184 = 0.04444 -0.00354 0.01360 0.00545 AFIX 23 H2A 2 0.658367 0.722403 0.786596 -51.00000 -1.20000 H2B 2 0.682264 0.820442 0.764350 -51.00000 -1.20000 AFIX 0 C3 1 0.696282 0.792577 0.853725 -51.00000 0.04860 0.07878 = 0.06090 -0.02499 0.00958 -0.00209 AFIX 23 H3A 2 0.682379 0.764761 0.879458 -51.00000 -1.20000 H3B 2 0.698738 0.887398 0.856026 -51.00000 -1.20000 AFIX 0 C4 1 0.729997 0.726021 0.870373 -51.00000 0.04720 0.09864 = 0.06036 -0.01893 0.00344 -0.01100 AFIX 23 H4A 2 0.747738 0.789452 0.885433 -51.00000 -1.20000 H4B 2 0.730592 0.659756 0.900522 -51.00000 -1.20000 AFIX 0 C5 1 0.733978 0.667476 0.817410 -51.00000 0.04060 0.07655 = 0.06985 -0.02081 0.00535 -0.00101 AFIX 23 H5A 2 0.745767 0.726750 0.797044 -51.00000 -1.20000 H5B 2 0.746802 0.586652 0.826226 -51.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 61 RESI 9 THF O1 5 0.720327 0.353791 0.801592 61.00000 0.04663 0.06831 = 0.03591 -0.01183 0.00447 0.01134 C2 1 0.745233 0.353319 0.855834 61.00000 0.07907 0.09739 = 0.05101 -0.01178 -0.01060 0.02639 AFIX 23 H2A 2 0.735372 0.374291 0.888344 61.00000 -1.20000 H2B 2 0.762519 0.417751 0.855058 61.00000 -1.20000 AFIX 0 C3 1 0.759362 0.223086 0.862959 61.00000 0.08630 0.09951 = 0.05586 -0.00393 0.00139 0.04407 AFIX 23 H3A 2 0.764904 0.196966 0.904304 61.00000 -1.20000 H3B 2 0.779606 0.219295 0.848838 61.00000 -1.20000 AFIX 0 C4 1 0.733054 0.137001 0.827200 61.00000 0.09028 0.09219 = 0.08925 0.01588 0.01993 0.01627 AFIX 23 H4A 2 0.742859 0.062833 0.811491 61.00000 -1.20000 H4B 2 0.718203 0.104646 0.850386 61.00000 -1.20000 AFIX 0 C5 1 0.715168 0.223546 0.779778 61.00000 0.03959 0.06895 = 0.06264 -0.00214 0.01377 0.00204 AFIX 23 H5A 2 0.723847 0.213310 0.745053 61.00000 -1.20000 H5B 2 0.691345 0.202732 0.768884 61.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -61 RESI 91 THF O1 5 0.718831 0.343365 0.803614 -61.00000 0.05080 0.08073 = 0.04109 -0.00700 0.00480 0.02684 C2 1 0.733085 0.309918 0.863726 -61.00000 0.06048 0.08613 = 0.04400 -0.00191 0.00730 0.01561 AFIX 23 H2A 2 0.716482 0.317776 0.886586 -61.00000 -1.20000 H2B 2 0.751949 0.366964 0.880987 -61.00000 -1.20000 AFIX 0 C3 1 0.744134 0.175070 0.862866 -61.00000 0.06361 0.07904 = 0.05285 0.00149 0.00788 0.01897 AFIX 23 H3A 2 0.728482 0.115776 0.874558 -61.00000 -1.20000 H3B 2 0.766245 0.163385 0.889639 -61.00000 -1.20000 AFIX 0 C4 1 0.745180 0.149709 0.800350 -61.00000 0.11066 0.10125 = 0.06433 -0.01325 0.01034 0.05553 AFIX 23 H4A 2 0.768043 0.130946 0.798520 -61.00000 -1.20000 H4B 2 0.731141 0.074842 0.784517 -61.00000 -1.20000 AFIX 0 C5 1 0.732828 0.266927 0.766343 -61.00000 0.08076 0.07753 = 0.05501 -0.01388 0.01705 0.03231 AFIX 23 H5A 2 0.751088 0.313435 0.755800 -61.00000 -1.20000 H5B 2 0.715978 0.244550 0.730334 -61.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 71 RESI 10 THF O1 5 0.658226 0.448114 0.713904 71.00000 0.03065 0.04440 = 0.03378 -0.00255 0.01102 0.00136 C2 1 0.669800 0.430725 0.662436 71.00000 0.04160 0.04297 = 0.03338 -0.00038 0.00430 0.00005 AFIX 23 H2A 2 0.687078 0.363423 0.668981 71.00000 -1.20000 H2B 2 0.679271 0.512072 0.652178 71.00000 -1.20000 AFIX 0 C3 1 0.640932 0.391275 0.614829 71.00000 0.04439 0.03595 = 0.03453 -0.00033 0.00905 0.00478 AFIX 23 H3A 2 0.641099 0.297178 0.608202 71.00000 -1.20000 H3B 2 0.641046 0.436253 0.578213 71.00000 -1.20000 AFIX 0 C4 1 0.611155 0.430060 0.635894 71.00000 0.04085 0.03889 = 0.04705 0.00072 0.00502 -0.00093 AFIX 23 H4A 2 0.600066 0.505038 0.613520 71.00000 -1.20000 H4B 2 0.595209 0.358002 0.630684 71.00000 -1.20000 AFIX 0 C5 1 0.623043 0.464014 0.698989 71.00000 0.03207 0.04662 = 0.04009 0.00549 0.01079 -0.00292 AFIX 23 H5A 2 0.617187 0.554092 0.705658 71.00000 -1.20000 H5B 2 0.612966 0.406363 0.722805 71.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -71 RESI 110 THF O1 5 0.655904 0.424238 0.704587 -71.00000 0.03469 0.04190 = 0.03079 -0.00315 0.01132 -0.00063 C2 1 0.665018 0.437002 0.650042 -71.00000 0.03904 0.03796 = 0.03322 0.00559 0.01588 0.00783 AFIX 23 H2A 2 0.684156 0.381412 0.649742 -71.00000 -1.20000 H2B 2 0.670811 0.527377 0.643792 -71.00000 -1.20000 AFIX 0 C3 1 0.635021 0.395198 0.603493 -71.00000 0.04778 0.02889 = 0.03547 0.00050 0.00700 0.00203 AFIX 23 H3A 2 0.634670 0.300663 0.597958 -71.00000 -1.20000 H3B 2 0.634211 0.437969 0.565989 -71.00000 -1.20000 AFIX 0 C4 1 0.606869 0.439183 0.628236 -71.00000 0.03700 0.03860 = 0.03787 0.00388 0.00486 0.00222 AFIX 23 H4A 2 0.586491 0.389524 0.611675 -71.00000 -1.20000 H4B 2 0.602296 0.532184 0.621360 -71.00000 -1.20000 AFIX 0 C5 1 0.620765 0.410062 0.693081 -71.00000 0.03403 0.05155 = 0.04019 -0.00035 0.01051 -0.00871 AFIX 23 H5A 2 0.611707 0.471049 0.717019 -71.00000 -1.20000 H5B 2 0.614987 0.321318 0.702083 -71.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 41 RESI 11 THF O1 5 0.780397 0.687726 0.665999 41.00000 0.02829 0.05278 = 0.04569 -0.00302 0.01168 0.00229 C2 1 0.782509 0.826229 0.671842 41.00000 0.04643 0.05282 = 0.05744 -0.00410 0.01399 0.00580 AFIX 23 H2A 2 0.785388 0.865631 0.635582 41.00000 -1.20000 H2B 2 0.801588 0.850478 0.704075 41.00000 -1.20000 AFIX 0 C3 1 0.750831 0.872752 0.684166 41.00000 0.05445 0.07184 = 0.06524 -0.01218 0.01164 0.02361 AFIX 23 H3A 2 0.743998 0.957209 0.665714 41.00000 -1.20000 H3B 2 0.752851 0.879224 0.726417 41.00000 -1.20000 AFIX 0 C4 1 0.726940 0.766000 0.656375 41.00000 0.03272 0.08167 = 0.05495 -0.00136 0.00382 0.01716 AFIX 23 H4A 2 0.708746 0.758516 0.675764 41.00000 -1.20000 H4B 2 0.717443 0.783600 0.614591 41.00000 -1.20000 AFIX 0 C5 1 0.747325 0.644514 0.664499 41.00000 0.03162 0.06206 = 0.04425 -0.00367 0.01236 0.00396 AFIX 23 H5A 2 0.746798 0.601009 0.701255 41.00000 -1.20000 H5B 2 0.739094 0.584154 0.631836 41.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -41 RESI 111 THF O1 5 0.777950 0.691490 0.671649 -41.00000 0.02711 0.05491 = 0.04806 -0.00380 0.01084 0.01237 C2 1 0.783351 0.828433 0.682102 -41.00000 0.04904 0.05656 = 0.05087 -0.00065 0.00741 0.01277 AFIX 23 H2A 2 0.801564 0.860043 0.666240 -41.00000 -1.20000 H2B 2 0.788438 0.848277 0.724120 -41.00000 -1.20000 AFIX 0 C3 1 0.750873 0.886442 0.650195 -41.00000 0.04957 0.07712 = 0.06344 0.00954 0.00866 0.02272 AFIX 23 H3A 2 0.746444 0.964874 0.670623 -41.00000 -1.20000 H3B 2 0.751673 0.911078 0.610404 -41.00000 -1.20000 AFIX 0 C4 1 0.724956 0.793180 0.647563 -41.00000 0.04562 0.07923 = 0.05746 0.00095 -0.00200 0.02743 AFIX 23 H4A 2 0.710365 0.787244 0.607791 -41.00000 -1.20000 H4B 2 0.711523 0.815964 0.674819 -41.00000 -1.20000 AFIX 0 C5 1 0.743153 0.669335 0.664963 -41.00000 0.02543 0.07141 = 0.04278 0.00290 0.01348 0.01082 AFIX 23 H5A 2 0.739348 0.638160 0.702021 -41.00000 -1.20000 H5B 2 0.735071 0.602947 0.634861 -41.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 81 RESI 12 THF O1 5 0.838681 0.623824 0.764860 81.00000 0.03635 0.03704 = 0.03174 -0.00533 0.00834 0.00237 C2 1 0.819500 0.604837 0.809038 81.00000 0.07056 0.04391 = 0.04243 -0.00287 0.02785 0.00483 AFIX 23 H2A 2 0.803415 0.675715 0.806616 81.00000 -1.20000 H2B 2 0.807228 0.522505 0.801859 81.00000 -1.20000 AFIX 0 C3 1 0.842266 0.603157 0.865780 81.00000 0.10485 0.04630 = 0.03672 0.00187 0.02556 0.01371 AFIX 23 H3A 2 0.836341 0.535192 0.890491 81.00000 -1.20000 H3B 2 0.842648 0.687407 0.885410 81.00000 -1.20000 AFIX 0 C4 1 0.874653 0.575341 0.853361 81.00000 0.07145 0.06559 = 0.04301 -0.00163 -0.01053 -0.00916 AFIX 23 H4A 2 0.878917 0.481461 0.855207 81.00000 -1.20000 H4B 2 0.892638 0.618455 0.882320 81.00000 -1.20000 AFIX 0 C5 1 0.873144 0.624901 0.793960 81.00000 0.04520 0.05806 = 0.04596 -0.00266 -0.00363 -0.00082 AFIX 23 H5A 2 0.882199 0.713292 0.795738 81.00000 -1.20000 H5B 2 0.885710 0.568457 0.773796 81.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -81 RESI 112 THF O1 5 0.836354 0.598018 0.762841 -81.00000 0.05410 0.05045 = 0.03635 -0.00727 0.00521 0.00691 C2 1 0.826221 0.675461 0.805080 -81.00000 0.07673 0.05941 = 0.04225 -0.01275 0.01847 0.00877 AFIX 23 H2A 2 0.802587 0.662410 0.803225 -81.00000 -1.20000 H2B 2 0.830256 0.768053 0.799734 -81.00000 -1.20000 AFIX 0 C3 1 0.848471 0.624313 0.862813 -81.00000 0.07659 0.04296 = 0.03728 -0.00538 0.02306 -0.00299 AFIX 23 H3A 2 0.854954 0.696125 0.890742 -81.00000 -1.20000 H3B 2 0.836246 0.560081 0.879942 -81.00000 -1.20000 AFIX 0 C4 1 0.878695 0.563251 0.851413 -81.00000 0.05342 0.04338 = 0.03903 -0.00681 0.01781 0.00946 AFIX 23 H4A 2 0.898130 0.620525 0.863157 -81.00000 -1.20000 H4B 2 0.883722 0.479595 0.871683 -81.00000 -1.20000 AFIX 0 C5 1 0.868384 0.546529 0.788080 -81.00000 0.04430 0.03690 = 0.04261 0.00207 -0.00057 -0.00560 AFIX 23 H5A 2 0.884580 0.589510 0.770496 -81.00000 -1.20000 H5B 2 0.868425 0.453566 0.778860 -81.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 91 RESI 13 THF O1 5 0.809801 0.393356 0.690973 91.00000 0.04745 0.03694 = 0.03895 -0.00462 0.00851 -0.00085 C2 1 0.837799 0.319992 0.722696 91.00000 0.05103 0.03914 = 0.03938 0.00242 0.00988 0.01066 AFIX 23 H2A 2 0.842427 0.338779 0.764769 91.00000 -1.20000 H2B 2 0.857620 0.341414 0.709164 91.00000 -1.20000 AFIX 0 C3 1 0.828960 0.183519 0.711399 91.00000 0.08759 0.04449 = 0.05404 -0.00608 -0.00721 0.00974 AFIX 23 H3A 2 0.815703 0.151382 0.737446 91.00000 -1.20000 H3B 2 0.848813 0.128959 0.715883 91.00000 -1.20000 AFIX 0 C4 1 0.808957 0.187790 0.649127 91.00000 0.08727 0.05366 = 0.05553 -0.00940 -0.00922 0.01019 AFIX 23 H4A 2 0.793193 0.115090 0.640396 91.00000 -1.20000 H4B 2 0.823403 0.184814 0.622097 91.00000 -1.20000 AFIX 0 C5 1 0.790872 0.316334 0.644788 91.00000 0.06877 0.04648 = 0.04789 -0.00421 0.00153 -0.00063 AFIX 23 H5A 2 0.789559 0.357648 0.606788 91.00000 -1.20000 H5B 2 0.768226 0.303881 0.649200 91.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 101 RESI 113 THF O1 5 0.799060 0.408862 0.672275 101.00000 0.05496 0.04260 = 0.04346 -0.00093 0.01777 -0.00524 C2 1 0.784483 0.348386 0.715529 101.00000 0.05927 0.04841 = 0.04440 0.00450 0.01839 -0.00268 AFIX 23 H2A 2 0.761621 0.379192 0.710965 101.00000 -1.20000 H2B 2 0.797562 0.369250 0.755299 101.00000 -1.20000 AFIX 0 C3 1 0.784797 0.207105 0.705049 101.00000 0.07517 0.05033 = 0.04749 0.00183 0.00688 -0.00700 AFIX 23 H3A 2 0.790423 0.159264 0.742239 101.00000 -1.20000 H3B 2 0.763026 0.177432 0.681646 101.00000 -1.20000 AFIX 0 C4 1 0.810501 0.188080 0.672913 101.00000 0.08199 0.04747 = 0.04446 0.00025 0.00371 0.00844 AFIX 23 H4A 2 0.805638 0.111605 0.647323 101.00000 -1.20000 H4B 2 0.832590 0.177944 0.699948 101.00000 -1.20000 AFIX 0 C5 1 0.808396 0.314310 0.636753 101.00000 0.06278 0.03947 = 0.05204 -0.01163 0.01719 -0.00790 AFIX 23 H5A 2 0.829990 0.335347 0.629331 101.00000 -1.20000 H5B 2 0.791696 0.306471 0.599137 101.00000 -1.20000 AFIX 0 PART 3 111 RESI 213 THF O1 5 0.802021 0.394855 0.680111 111.00000 0.05818 0.04186 = 0.04639 -0.00271 0.01362 -0.00174 C2 1 0.824561 0.296515 0.672272 111.00000 0.06443 0.04249 = 0.04754 -0.00316 0.00850 0.00237 AFIX 23 H2A 2 0.847257 0.317592 0.694684 111.00000 -1.20000 H2B 2 0.824369 0.289047 0.630730 111.00000 -1.20000 AFIX 0 C3 1 0.813422 0.173161 0.693531 111.00000 0.07298 0.04628 = 0.05126 -0.00216 0.00167 0.00318 AFIX 23 H3A 2 0.818035 0.099112 0.670606 111.00000 -1.20000 H3B 2 0.824557 0.158882 0.734996 111.00000 -1.20000 AFIX 0 C4 1 0.777217 0.190844 0.685196 111.00000 0.07402 0.05162 = 0.05177 0.00021 0.00395 -0.00304 AFIX 23 H4A 2 0.769895 0.151403 0.717665 111.00000 -1.20000 H4B 2 0.764849 0.150805 0.648346 111.00000 -1.20000 AFIX 0 C5 1 0.771803 0.333623 0.683712 111.00000 0.06477 0.05034 = 0.05174 -0.00335 0.01189 -0.00300 AFIX 23 H5A 2 0.753727 0.357221 0.649632 111.00000 -1.20000 H5B 2 0.765668 0.361903 0.719280 111.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 21 RESI 14 THF O1 5 0.945778 0.377026 0.305450 21.00000 0.04020 0.03071 = 0.04645 0.00105 0.01702 -0.00501 C2 1 0.925433 0.269491 0.312140 21.00000 0.04174 0.03179 = 0.04388 -0.00704 0.00853 -0.00552 AFIX 23 H2A 2 0.903294 0.277519 0.285057 21.00000 -1.20000 H2B 2 0.922870 0.266207 0.352323 21.00000 -1.20000 AFIX 0 C3 1 0.942581 0.147966 0.298697 21.00000 0.05334 0.03156 = 0.04471 -0.00549 0.00020 -0.01636 AFIX 23 H3A 2 0.945704 0.085307 0.330984 21.00000 -1.20000 H3B 2 0.929644 0.106656 0.262589 21.00000 -1.20000 AFIX 0 C4 1 0.975665 0.195762 0.291491 21.00000 0.04945 0.03141 = 0.03798 -0.00693 0.01456 -0.00689 AFIX 23 H4A 2 0.992892 0.190974 0.328594 21.00000 -1.20000 H4B 2 0.982872 0.145412 0.261607 21.00000 -1.20000 AFIX 0 C5 1 0.968313 0.333803 0.272477 21.00000 0.04805 0.02857 = 0.04035 0.00055 0.01418 0.00214 AFIX 23 H5A 2 0.988696 0.386273 0.281594 21.00000 -1.20000 H5B 2 0.957968 0.338799 0.230241 21.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -21 RESI 114 THF O1 5 0.944855 0.355362 0.305911 -21.00000 0.03971 0.02101 = 0.03897 -0.00125 0.01287 -0.00315 C2 1 0.922166 0.252640 0.308711 -21.00000 0.04600 0.03303 = 0.04493 0.00010 0.00742 -0.01942 AFIX 23 H2A 2 0.900172 0.271374 0.282774 -21.00000 -1.20000 H2B 2 0.919863 0.243015 0.348866 -21.00000 -1.20000 AFIX 0 C3 1 0.936132 0.130617 0.289539 -21.00000 0.06294 0.02588 = 0.04563 -0.00431 -0.00079 -0.01009 AFIX 23 H3A 2 0.923384 0.104534 0.250241 -21.00000 -1.20000 H3B 2 0.935823 0.059257 0.316976 -21.00000 -1.20000 AFIX 0 C4 1 0.971191 0.165858 0.289509 -21.00000 0.06361 0.02618 = 0.04169 -0.00227 0.01036 0.00388 AFIX 23 H4A 2 0.986594 0.148328 0.327749 -21.00000 -1.20000 H4B 2 0.978551 0.117860 0.259131 -21.00000 -1.20000 AFIX 0 C5 1 0.968819 0.307846 0.276642 -21.00000 0.04888 0.03012 = 0.04190 -0.00237 0.02112 -0.00086 AFIX 23 H5A 2 0.990434 0.350316 0.291849 -21.00000 -1.20000 H5B 2 0.961332 0.323442 0.234298 -21.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 121 RESI 15 THF O1 5 0.912974 0.582517 0.215171 121.00000 0.03604 0.04724 = 0.03044 0.00399 0.00953 0.00586 C2 1 0.879502 0.627854 0.193068 121.00000 0.05181 0.06229 = 0.03695 0.00445 -0.00098 0.01943 AFIX 23 H2A 2 0.878374 0.722278 0.198002 121.00000 -1.20000 H2B 2 0.864656 0.585990 0.213924 121.00000 -1.20000 AFIX 0 C3 1 0.869733 0.592788 0.129867 121.00000 0.04711 0.04819 = 0.03810 0.00232 0.00151 0.00678 AFIX 23 H3A 2 0.852306 0.650766 0.107621 121.00000 -1.20000 H3B 2 0.861988 0.502522 0.124101 121.00000 -1.20000 AFIX 0 C4 1 0.901751 0.611172 0.112825 121.00000 0.04736 0.04837 = 0.02904 0.00830 0.00711 -0.00049 AFIX 23 H4A 2 0.904073 0.701241 0.100810 121.00000 -1.20000 H4B 2 0.902968 0.552929 0.080510 121.00000 -1.20000 AFIX 0 C5 1 0.928289 0.578060 0.167576 121.00000 0.04540 0.05073 = 0.03443 0.00160 0.01133 -0.00134 AFIX 23 H5A 2 0.937258 0.491001 0.164240 121.00000 -1.20000 H5B 2 0.946588 0.640990 0.173696 121.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 131 RESI 115 THF O1 5 0.916528 0.593227 0.217654 131.00000 0.03763 0.04688 = 0.03039 0.00709 0.00987 0.00168 C2 1 0.885957 0.580004 0.174354 131.00000 0.04386 0.04538 = 0.03717 -0.00350 0.00572 0.00650 AFIX 23 H2A 2 0.869496 0.641752 0.181739 131.00000 -1.20000 H2B 2 0.877158 0.491681 0.174964 131.00000 -1.20000 AFIX 0 C3 1 0.892836 0.606945 0.117064 131.00000 0.04845 0.04316 = 0.03424 0.00223 0.00303 0.00486 AFIX 23 H3A 2 0.888109 0.698007 0.105617 131.00000 -1.20000 H3B 2 0.879519 0.550544 0.086412 131.00000 -1.20000 AFIX 0 C4 1 0.929682 0.577435 0.127656 131.00000 0.05963 0.04590 = 0.03615 0.00608 0.01590 0.00058 AFIX 23 H4A 2 0.933570 0.484419 0.123103 131.00000 -1.20000 H4B 2 0.939689 0.627095 0.100997 131.00000 -1.20000 AFIX 0 C5 1 0.942961 0.620200 0.189804 131.00000 0.04476 0.04668 = 0.03599 0.01089 0.01630 -0.00302 AFIX 23 H5A 2 0.963111 0.571385 0.208719 131.00000 -1.20000 H5B 2 0.948262 0.713265 0.191715 131.00000 -1.20000 AFIX 0 PART 3 141 RESI 215 THF O1 5 0.911014 0.606415 0.220167 141.00000 0.03819 0.04937 = 0.03236 0.00755 0.00976 -0.00003 C2 1 0.878475 0.561987 0.189498 141.00000 0.04107 0.04805 = 0.03007 0.00102 0.00327 0.00391 AFIX 23 H2A 2 0.861237 0.611537 0.201781 141.00000 -1.20000 H2B 2 0.875794 0.469574 0.197455 141.00000 -1.20000 AFIX 0 C3 1 0.875870 0.583176 0.125414 141.00000 0.04884 0.04784 = 0.03622 0.00269 0.00182 0.00856 AFIX 23 H3A 2 0.864308 0.510314 0.102031 141.00000 -1.20000 H3B 2 0.863749 0.663714 0.111675 141.00000 -1.20000 AFIX 0 C4 1 0.910870 0.591952 0.120930 141.00000 0.04603 0.04859 = 0.03403 0.00892 0.00842 0.00068 AFIX 23 H4A 2 0.912696 0.644494 0.087187 141.00000 -1.20000 H4B 2 0.920489 0.505714 0.118449 141.00000 -1.20000 AFIX 0 C5 1 0.927014 0.659077 0.178820 141.00000 0.05068 0.05456 = 0.03699 0.00916 0.00949 -0.00051 AFIX 23 H5A 2 0.950986 0.641223 0.190606 141.00000 -1.20000 H5B 2 0.923648 0.753407 0.175369 141.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 1 151 RESI 16 THF O1 5 0.961598 0.651642 0.337582 151.00000 0.03716 0.02932 = 0.04610 -0.00092 -0.00076 -0.00137 C2 1 0.960663 0.790624 0.332755 151.00000 0.04451 0.03550 = 0.04846 0.00146 -0.00464 0.00774 AFIX 23 H2A 2 0.944828 0.827192 0.353005 151.00000 -1.20000 H2B 2 0.953992 0.817193 0.291481 151.00000 -1.20000 AFIX 0 C3 1 0.995331 0.835914 0.361012 151.00000 0.04273 0.02816 = 0.03742 0.00548 0.00773 -0.00377 AFIX 23 H3A 2 0.996050 0.882532 0.397588 151.00000 -1.20000 H3B 2 1.003476 0.893758 0.334653 151.00000 -1.20000 AFIX 0 C4 1 1.015980 0.713518 0.373027 151.00000 0.03864 0.02948 = 0.03339 0.00757 0.00573 0.00398 AFIX 23 H4A 2 1.025667 0.692646 0.340295 151.00000 -1.20000 H4B 2 1.033898 0.721572 0.409075 151.00000 -1.20000 AFIX 0 C5 1 0.991260 0.614044 0.379438 151.00000 0.03475 0.03210 = 0.03367 0.00723 0.00534 -0.00184 AFIX 23 H5A 2 0.998343 0.526866 0.370860 151.00000 -1.20000 H5B 2 0.988060 0.614772 0.419230 151.00000 -1.20000 AFIX 0 RESI 0 PART 0 PART 2 -151 RESI 116 THF O1 5 0.965484 0.651734 0.324100 -151.00000 0.03672 0.04070 = 0.04238 0.00538 -0.00100 0.00134 C2 1 0.963715 0.786844 0.310952 -151.00000 0.04523 0.04152 = 0.04608 0.00801 0.00421 0.00659 AFIX 23 H2A 2 0.943159 0.823786 0.317358 -151.00000 -1.20000 H2B 2 0.963738 0.800610 0.269813 -151.00000 -1.20000 AFIX 0 C3 1 0.992996 0.850418 0.349929 -151.00000 0.04497 0.03411 = 0.04023 0.00601 0.01534 0.00671 AFIX 23 H3A 2 0.986858 0.896593 0.382029 -151.00000 -1.20000 H3B 2 1.003330 0.911959 0.328116 -151.00000 -1.20000 AFIX 0 C4 1 1.016048 0.737808 0.372855 -151.00000 0.03719 0.03130 = 0.03222 0.00333 0.00902 -0.00634 AFIX 23 H4A 2 1.029676 0.715400 0.345868 -151.00000 -1.20000 H4B 2 1.030658 0.756920 0.411652 -151.00000 -1.20000 AFIX 0 C5 1 0.991908 0.632152 0.375871 -151.00000 0.04237 0.03161 = 0.03329 0.00757 0.00342 0.00050 AFIX 23 H5A 2 1.002106 0.546249 0.375565 -151.00000 -1.20000 H5B 2 0.983791 0.640295 0.411296 -151.00000 -1.20000 RESI 0 PART 0 REM REM AlGe033_AlGe_a.hkl REM AFIX 0 HKLF 4 REM AlGe033_AlGe_a.res in P2(1)/c REM wR2 = 0.1040, GooF = S = 1.044, Restrained GooF = 1.056 for all data REM R1 = 0.0367 for 17405 Fo > 4sig(Fo) and 0.0401 for all 19053 data REM 1863 parameters refined using 5497 restraints END WGHT 0.0605 4.4715 REM Highest difference peak 0.442, deepest hole -0.522, 1-sigma level 0.046 Q1 1 0.8735 0.4671 0.4514 11.00000 0.05 0.44 Q2 1 0.7351 0.7893 0.8406 11.00000 0.05 0.43 Q3 1 0.7299 0.6234 0.8499 11.00000 0.05 0.43 Q4 1 0.8831 0.4315 0.6107 11.00000 0.05 0.41 Q5 1 0.7626 0.2066 0.7971 11.00000 0.05 0.41 Q6 1 0.8207 0.5794 0.8586 11.00000 0.05 0.39 Q7 1 0.7908 0.1760 0.6583 11.00000 0.05 0.36 Q8 1 0.7015 0.6974 0.8718 11.00000 0.05 0.35 Q9 1 0.6478 0.5589 1.1104 11.00000 0.05 0.34 Q10 1 0.7090 0.7360 0.7713 11.00000 0.05 0.30 Q11 1 0.7203 0.2302 0.8454 11.00000 0.05 0.29 Q12 1 0.5541 0.7793 1.1395 11.00000 0.05 0.29 Q13 1 0.5954 0.6154 0.9872 11.00000 0.05 0.28 Q14 1 0.6513 0.6022 0.9936 11.00000 0.05 0.28 Q15 1 0.5935 0.5000 0.9815 11.00000 0.05 0.27 Q16 1 0.6571 0.7428 1.0004 11.00000 0.05 0.26 Q17 1 0.5476 0.7584 0.9810 11.00000 0.05 0.26 Q18 1 0.5971 0.4410 1.3583 11.00000 0.05 0.26 Q19 1 0.5859 0.5631 0.8904 11.00000 0.05 0.25 Q20 1 0.6496 0.4819 0.9931 11.00000 0.05 0.24 ; _shelx_res_checksum 12352 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Li1_1 Li 0.56155(8) 0.4040(3) 1.18371(13) 0.0323(6) Uani 1 1 d . . . . . Li2_1 Li 0.68370(9) 0.4679(4) 0.78242(17) 0.0472(9) Uani 1 1 d . . . . . Cr1_1 Cr 0.62983(2) 0.53593(2) 1.06649(2) 0.02113(7) Uani 1 1 d . . . . . Cr2_1 Cr 0.61688(2) 0.55914(2) 0.91313(2) 0.02233(7) Uani 1 1 d . . . . . O1_1 O 0.58607(3) 0.39510(12) 1.12616(6) 0.0360(3) Uani 1 1 d . . . . . C1_1 C 0.60333(4) 0.45359(15) 1.10241(8) 0.0261(4) Uani 1 1 d . . . . . O2_1 O 0.63803(4) 0.75448(13) 1.15065(6) 0.0417(3) Uani 1 1 d . . . . . C2_1 C 0.63466(4) 0.66961(16) 1.11729(8) 0.0287(4) Uani 1 1 d . . . . . O3_1 O 0.68592(3) 0.40770(14) 1.15070(6) 0.0433(3) Uani 1 1 d . . . . . C3_1 C 0.66429(5) 0.45837(17) 1.11714(8) 0.0303(4) Uani 1 1 d . . . . . O4_1 O 0.55973(4) 0.45190(15) 0.82391(7) 0.0466(4) Uani 1 1 d . . . . . C4_1 C 0.58182(5) 0.49527(18) 0.85947(8) 0.0317(4) Uani 1 1 d . . . . . O5_1 O 0.61359(4) 0.80334(15) 0.84559(7) 0.0536(4) Uani 1 1 d . . . . . C5_1 C 0.61461(5) 0.70765(19) 0.87234(8) 0.0352(4) Uani 1 1 d . . . . . O6_1 O 0.65769(4) 0.45700(17) 0.83794(7) 0.0532(4) Uani 1 1 d . . . . . C6_1 C 0.64178(5) 0.49693(19) 0.86908(8) 0.0336(4) Uani 1 1 d . . . . . Li1_2 Li 0.81750(9) 0.5772(3) 0.68485(15) 0.0386(7) Uani 1 1 d . . . . . Li2_2 Li 0.92850(9) 0.5364(3) 0.29567(15) 0.0379(7) Uani 1 1 d . . . . . Cr1_2 Cr 0.88859(2) 0.45867(2) 0.56901(2) 0.02264(7) Uani 1 1 d . . . . . Cr2_2 Cr 0.85767(2) 0.44969(3) 0.41499(2) 0.02617(7) Uani 1 1 d . . . . . O1_2 O 0.90095(4) 0.23460(13) 0.65055(6) 0.0434(3) Uani 1 1 d . . . . . C1_2 C 0.89628(5) 0.32139(17) 0.61786(8) 0.0308(4) Uani 1 1 d . . . . . O2_2 O 0.85391(4) 0.58478(13) 0.64855(6) 0.0390(3) Uani 1 1 d . . . . . C2_2 C 0.86808(4) 0.53392(16) 0.61717(8) 0.0284(4) Uani 1 1 d . . . . . O3_2 O 0.95038(4) 0.58184(15) 0.63930(8) 0.0546(4) Uani 1 1 d . . . . . C3_2 C 0.92648(5) 0.53250(17) 0.61048(9) 0.0350(4) Uani 1 1 d . . . . . C4_21 C 0.8394(2) 0.3009(9) 0.3777(4) 0.0339(16) Uani 0.503(3) 1 d D . P A 1 O4_21 O 0.82655(13) 0.2092(4) 0.3526(2) 0.0583(12) Uani 0.503(3) 1 d D . P A 1 C4_22 C 0.8481(3) 0.3129(9) 0.3679(4) 0.043(2) Uani 0.497(3) 1 d D . P A 2 O4_22 O 0.84147(14) 0.2216(5) 0.3384(2) 0.0663(13) Uani 0.497(3) 1 d D . P A 2 O5_2 O 0.79777(4) 0.58324(16) 0.34428(7) 0.0550(4) Uani 1 1 d . . . . . C5_2 C 0.82100(5) 0.53125(18) 0.37250(9) 0.0348(4) Uani 1 1 d . . . . . O6_2 O 0.89081(4) 0.54290(18) 0.32651(7) 0.0611(5) Uani 1 1 d . . . . . C6_2 C 0.87768(5) 0.5045(2) 0.36214(9) 0.0414(5) Uani 1 1 d . . . . . B1_3 B 0.59974(5) 0.43018(17) 0.98177(8) 0.0226(4) Uani 1 1 d . . . . . B2_3 B 0.64473(5) 0.67431(17) 0.99695(8) 0.0228(4) Uani 1 1 d . . . . . C3_3 C 0.57621(4) 0.30729(16) 0.97370(8) 0.0281(4) Uani 1 1 d . . . . . H3A_3 H 0.557978 0.318430 0.938955 0.042 Uiso 1 1 calc R U . . . H3B_3 H 0.567370 0.297810 1.007828 0.042 Uiso 1 1 calc R U . . . H3C_3 H 0.588817 0.230106 0.969346 0.042 Uiso 1 1 calc R U . . . C4_3 C 0.66639(4) 0.80255(16) 1.00375(8) 0.0292(4) Uani 1 1 d . . . . . H4A_3 H 0.666159 0.845254 1.040354 0.044 Uiso 1 1 calc R U . . . H4B_3 H 0.657190 0.860619 0.971219 0.044 Uiso 1 1 calc R U . . . H4C_3 H 0.689132 0.780469 1.003853 0.044 Uiso 1 1 calc R U . . . C5_3 C 0.58609(4) 0.56881(15) 0.98379(7) 0.0214(3) Uani 1 1 d . . . . . C6_3 C 0.55133(4) 0.58982(16) 0.97870(7) 0.0238(3) Uani 1 1 d . . . . . H6_3 H 0.537266 0.516714 0.973558 0.029 Uiso 1 1 calc R U . . . C7_3 C 0.53757(4) 0.70795(16) 0.98082(7) 0.0248(3) Uani 1 1 d . . . . . C8_3 C 0.55855(4) 0.82015(16) 0.98858(7) 0.0259(3) Uani 1 1 d . . . . . C9_3 C 0.59134(4) 0.80533(15) 0.99324(7) 0.0250(3) Uani 1 1 d . . . . . H9_3 H 0.604737 0.880328 0.998024 0.030 Uiso 1 1 calc R U . . . C10_3 C 0.60697(4) 0.68175(15) 0.99134(7) 0.0220(3) Uani 1 1 d . . . . . C11_3 C 0.65858(4) 0.53652(15) 0.99600(7) 0.0219(3) Uani 1 1 d . . . . . C12_3 C 0.69351(4) 0.51399(16) 1.00322(7) 0.0254(3) Uani 1 1 d . . . . . H12_3 H 0.707586 0.586785 1.006473 0.031 Uiso 1 1 calc R U . . . C13_3 C 0.70725(4) 0.39592(17) 1.00561(8) 0.0290(4) Uani 1 1 d . . . . . C14_3 C 0.68627(4) 0.28257(16) 0.99870(8) 0.0286(4) Uani 1 1 d . . . . . C15_3 C 0.65348(4) 0.29813(15) 0.99035(7) 0.0247(3) Uani 1 1 d . . . . . H15_3 H 0.640039 0.223207 0.984974 0.030 Uiso 1 1 calc R U . . . C16_3 C 0.63750(4) 0.42215(15) 0.98907(7) 0.0214(3) Uani 1 1 d . . . . . C17_3 C 0.50108(4) 0.72211(17) 0.97414(8) 0.0290(4) Uani 1 1 d . . . . . H17A_3 H 0.497279 0.766193 1.008256 0.044 Uiso 1 1 calc R U . . . H17B_3 H 0.490817 0.636704 0.970606 0.044 Uiso 1 1 calc R U . . . H17C_3 H 0.491390 0.772656 0.939210 0.044 Uiso 1 1 calc R U . . . C18_3 C 0.54391(5) 0.95235(16) 0.99086(9) 0.0344(4) Uani 1 1 d . . . . . H18A_3 H 0.561285 1.017494 0.995324 0.052 Uiso 1 1 calc R U . . . H18B_3 H 0.534009 0.957076 1.023925 0.052 Uiso 1 1 calc R U . . . H18C_3 H 0.526923 0.968276 0.954804 0.052 Uiso 1 1 calc R U . . . C19_3 C 0.70138(5) 0.15009(17) 1.00196(10) 0.0392(5) Uani 1 1 d . . . . . H19A_3 H 0.683883 0.085024 0.994968 0.059 Uiso 1 1 calc R U . . . H19B_3 H 0.716229 0.136982 1.040582 0.059 Uiso 1 1 calc R U . . . H19C_3 H 0.713854 0.142172 0.972456 0.059 Uiso 1 1 calc R U . . . C20_3 C 0.74405(5) 0.37844(19) 1.01691(10) 0.0415(5) Uani 1 1 d . . . . . H20A_3 H 0.749048 0.331619 0.984434 0.062 Uiso 1 1 calc R U . . . H20B_3 H 0.752224 0.329356 1.052853 0.062 Uiso 1 1 calc R U . . . H20C_3 H 0.754776 0.462980 1.020780 0.062 Uiso 1 1 calc R U . . . B1_4 B 0.85380(5) 0.32799(18) 0.49732(8) 0.0253(4) Uani 1 1 d . . . . . B2_4 B 0.89561(5) 0.57089(18) 0.48630(9) 0.0259(4) Uani 1 1 d . . . . . C3_4 C 0.83334(5) 0.20101(16) 0.50271(9) 0.0322(4) Uani 1 1 d . . . . . H3A_4 H 0.830143 0.150160 0.467035 0.048 Uiso 1 1 calc R U . . . H3B_4 H 0.811824 0.225152 0.508585 0.048 Uiso 1 1 calc R U . . . H3C_4 H 0.845491 0.149752 0.535836 0.048 Uiso 1 1 calc R U . . . C4_4 C 0.91770(4) 0.69210(16) 0.48016(8) 0.0316(4) Uani 1 1 d . . . . . H4A_4 H 0.925375 0.683543 0.444743 0.047 Uiso 1 1 calc R U . . . H4B_4 H 0.936747 0.696493 0.513957 0.047 Uiso 1 1 calc R U . . . H4C_4 H 0.904589 0.770919 0.478013 0.047 Uiso 1 1 calc R U . . . C5_4 C 0.84023(4) 0.46644(15) 0.49821(7) 0.0227(3) Uani 1 1 d . . . . . C6_4 C 0.80719(4) 0.48979(16) 0.50470(7) 0.0255(3) Uani 1 1 d . . . . . H6_4 H 0.793842 0.417248 0.507341 0.031 Uiso 1 1 calc R U . . . C7_4 C 0.79425(4) 0.60821(16) 0.50722(7) 0.0259(3) Uani 1 1 d . . . . . C8_4 C 0.81395(4) 0.72112(15) 0.50227(7) 0.0256(3) Uani 1 1 d . . . . . C9_4 C 0.84475(4) 0.70503(15) 0.49561(7) 0.0243(3) Uani 1 1 d . . . . . H9_4 H 0.857201 0.779896 0.492436 0.029 Uiso 1 1 calc R U . . . C10_4 C 0.86000(4) 0.58039(15) 0.49301(7) 0.0229(3) Uani 1 1 d . . . . . C11_4 C 0.90880(4) 0.43138(15) 0.48433(7) 0.0245(3) Uani 1 1 d . . . . . C12_4 C 0.94121(4) 0.40980(16) 0.47554(7) 0.0277(4) Uani 1 1 d . . . . . H12_4 H 0.954165 0.482905 0.471890 0.033 Uiso 1 1 calc R U . . . C13_4 C 0.95431(4) 0.29109(17) 0.47216(7) 0.0281(4) Uani 1 1 d . . . . . C14_4 C 0.93521(4) 0.17890(16) 0.47883(8) 0.0285(4) Uani 1 1 d . . . . . C15_4 C 0.90455(4) 0.19450(16) 0.48693(7) 0.0273(4) Uani 1 1 d . . . . . H15_4 H 0.892348 0.119573 0.491089 0.033 Uiso 1 1 calc R U . . . C16_4 C 0.88937(4) 0.31903(15) 0.48961(7) 0.0245(3) Uani 1 1 d . . . . . C17_4 C 0.76020(4) 0.62606(18) 0.51635(9) 0.0331(4) Uani 1 1 d . . . . . H17A_4 H 0.761634 0.678064 0.551256 0.050 Uiso 1 1 calc R U . . . H17B_4 H 0.750719 0.541740 0.521113 0.050 Uiso 1 1 calc R U . . . H17C_4 H 0.746132 0.669979 0.482598 0.050 Uiso 1 1 calc R U . . . C18_4 C 0.79991(5) 0.85384(17) 0.50491(9) 0.0343(4) Uani 1 1 d . . . . . H18A_4 H 0.815780 0.918433 0.498961 0.051 Uiso 1 1 calc R U . . . H18B_4 H 0.795501 0.866949 0.542999 0.051 Uiso 1 1 calc R U . . . H18C_4 H 0.779321 0.862505 0.474473 0.051 Uiso 1 1 calc R U . . . C19_4 C 0.94973(5) 0.04615(17) 0.47731(10) 0.0375(4) Uani 1 1 d . . . . . H19A_4 H 0.933689 -0.018903 0.482075 0.056 Uiso 1 1 calc R U . . . H19B_4 H 0.969827 0.038009 0.508893 0.056 Uiso 1 1 calc R U . . . H19C_4 H 0.955097 0.033240 0.439970 0.056 Uiso 1 1 calc R U . . . C20_4 C 0.98813(5) 0.27552(19) 0.46202(8) 0.0344(4) Uani 1 1 d . . . . . H20A_4 H 1.002197 0.227074 0.494277 0.052 Uiso 1 1 calc R U . . . H20B_4 H 0.997800 0.360611 0.459589 0.052 Uiso 1 1 calc R U . . . H20C_4 H 0.986385 0.228752 0.425612 0.052 Uiso 1 1 calc R U . . . O1_5 O 0.5923(3) 0.376(3) 1.2585(7) 0.038(2) Uani 0.388(12) 1 d D U P B 1 C2_5 C 0.5783(3) 0.3877(17) 1.3078(6) 0.0397(18) Uani 0.388(12) 1 d D U P B 1 H2A_5 H 0.561231 0.321168 1.306326 0.048 Uiso 0.388(12) 1 calc R U P B 1 H2B_5 H 0.568225 0.473679 1.308319 0.048 Uiso 0.388(12) 1 calc R U P B 1 C3_5 C 0.6063(3) 0.3697(15) 1.3602(5) 0.050(2) Uani 0.388(12) 1 d D U P B 1 H3A_5 H 0.606925 0.279836 1.374378 0.061 Uiso 0.388(12) 1 calc R U P B 1 H3B_5 H 0.604009 0.428272 1.391752 0.061 Uiso 0.388(12) 1 calc R U P B 1 C4_5 C 0.6375(2) 0.4006(10) 1.3415(4) 0.0475(18) Uani 0.388(12) 1 d D U P B 1 H4A_5 H 0.644889 0.489735 1.352480 0.057 Uiso 0.388(12) 1 calc R U P B 1 H4B_5 H 0.655445 0.340217 1.359500 0.057 Uiso 0.388(12) 1 calc R U P B 1 C5_5 C 0.6276(2) 0.3850(13) 1.2766(4) 0.0560(19) Uani 0.388(12) 1 d D U P B 1 H5A_5 H 0.635171 0.459988 1.257788 0.067 Uiso 0.388(12) 1 calc R U P B 1 H5B_5 H 0.637684 0.306292 1.265231 0.067 Uiso 0.388(12) 1 calc R U P B 1 O1_51 O 0.5935(2) 0.3879(18) 1.2562(4) 0.0379(15) Uani 0.612(12) 1 d D U P B 2 C2_51 C 0.5849(2) 0.3727(12) 1.3108(4) 0.0487(17) Uani 0.612(12) 1 d D U P B 2 H2A_51 H 0.570543 0.296434 1.309235 0.058 Uiso 0.612(12) 1 calc R U P B 2 H2B_51 H 0.572844 0.449598 1.318832 0.058 Uiso 0.612(12) 1 calc R U P B 2 C3_51 C 0.61620(19) 0.3559(8) 1.3576(3) 0.0508(16) Uani 0.612(12) 1 d D U P B 2 H3A_51 H 0.616696 0.270930 1.376650 0.061 Uiso 0.612(12) 1 calc R U P B 2 H3B_51 H 0.618553 0.424303 1.387297 0.061 Uiso 0.612(12) 1 calc R U P B 2 C4_51 C 0.64301(15) 0.3655(7) 1.3261(3) 0.0600(15) Uani 0.612(12) 1 d D U P B 2 H4A_51 H 0.650925 0.278928 1.318679 0.072 Uiso 0.612(12) 1 calc R U P B 2 H4B_51 H 0.661877 0.416177 1.348988 0.072 Uiso 0.612(12) 1 calc R U P B 2 C5_51 C 0.62701(13) 0.4330(5) 1.2696(2) 0.0378(10) Uani 0.612(12) 1 d D U P B 2 H5A_51 H 0.628002 0.527732 1.274514 0.045 Uiso 0.612(12) 1 calc R U P B 2 H5B_51 H 0.637838 0.408829 1.238717 0.045 Uiso 0.612(12) 1 calc R U P B 2 O1_6 O 0.5428(4) 0.5804(12) 1.1797(9) 0.0311(16) Uani 0.501(2) 1 d D U P B 1 C2_6 C 0.5163(2) 0.6289(8) 1.1333(5) 0.0374(16) Uani 0.501(2) 1 d D U P B 1 H2A_6 H 0.495306 0.584923 1.132860 0.045 Uiso 0.501(2) 1 calc R U P B 1 H2B_6 H 0.521271 0.616500 1.095149 0.045 Uiso 0.501(2) 1 calc R U P B 1 C3_6 C 0.51442(11) 0.7708(4) 1.14682(19) 0.0404(9) Uani 0.501(2) 1 d D U P B 1 H3A_6 H 0.505849 0.821248 1.110871 0.049 Uiso 0.501(2) 1 calc R U P B 1 H3B_6 H 0.500055 0.785358 1.173404 0.049 Uiso 0.501(2) 1 calc R U P B 1 C4_6 C 0.5493(2) 0.8064(9) 1.1752(4) 0.0530(18) Uani 0.501(2) 1 d D U P B 1 H4A_6 H 0.550357 0.860587 1.209821 0.064 Uiso 0.501(2) 1 calc R U P B 1 H4B_6 H 0.559035 0.854905 1.147818 0.064 Uiso 0.501(2) 1 calc R U P B 1 C5_6 C 0.5675(2) 0.6813(9) 1.1923(3) 0.0391(15) Uani 0.501(2) 1 d D U P B 1 H5A_6 H 0.584082 0.668029 1.169803 0.047 Uiso 0.501(2) 1 calc R U P B 1 H5B_6 H 0.578907 0.681811 1.234207 0.047 Uiso 0.501(2) 1 calc R U P B 1 O1_61 O 0.5459(4) 0.5767(13) 1.1808(9) 0.035(2) Uani 0.499(2) 1 d D U P B 2 C2_61 C 0.5244(2) 0.6362(9) 1.1306(6) 0.0436(19) Uani 0.499(2) 1 d D U P B 2 H2A_61 H 0.501208 0.630232 1.132724 0.052 Uiso 0.499(2) 1 calc R U P B 2 H2B_61 H 0.526466 0.592532 1.094680 0.052 Uiso 0.499(2) 1 calc R U P B 2 C3_61 C 0.53463(15) 0.7748(4) 1.1302(2) 0.0526(11) Uani 0.499(2) 1 d D U P B 2 H3A_61 H 0.515132 0.832041 1.120118 0.063 Uiso 0.499(2) 1 calc R U P B 2 H3B_61 H 0.548067 0.788833 1.101992 0.063 Uiso 0.499(2) 1 calc R U P B 2 C4_61 C 0.5549(2) 0.7990(8) 1.1922(3) 0.0428(14) Uani 0.499(2) 1 d D U P B 2 H4A_61 H 0.571580 0.867341 1.193633 0.051 Uiso 0.499(2) 1 calc R U P B 2 H4B_61 H 0.540714 0.822770 1.218015 0.051 Uiso 0.499(2) 1 calc R U P B 2 C5_61 C 0.5711(3) 0.6686(9) 1.2083(3) 0.0363(14) Uani 0.499(2) 1 d D U P B 2 H5A_61 H 0.590957 0.659439 1.193440 0.044 Uiso 0.499(2) 1 calc R U P B 2 H5B_61 H 0.577407 0.656653 1.250985 0.044 Uiso 0.499(2) 1 calc R U P B 2 O1_7 O 0.5267(3) 0.2814(12) 1.1811(7) 0.0304(14) Uani 0.653(9) 1 d D U P B 1 C2_7 C 0.5312(3) 0.1426(11) 1.1860(9) 0.0315(13) Uani 0.653(9) 1 d D U P B 1 H2A_7 H 0.551702 0.120604 1.215768 0.038 Uiso 0.653(9) 1 calc R U P B 1 H2B_7 H 0.532278 0.104444 1.148425 0.038 Uiso 0.653(9) 1 calc R U P B 1 C3_7 C 0.5009(2) 0.0954(8) 1.2041(5) 0.0340(15) Uani 0.653(9) 1 d D U P B 1 H3A_7 H 0.495422 0.005618 1.191272 0.041 Uiso 0.653(9) 1 calc R U P B 1 H3B_7 H 0.504221 0.100708 1.246682 0.041 Uiso 0.653(9) 1 calc R U P B 1 C4_7 C 0.4744(2) 0.1882(7) 1.1727(5) 0.0314(13) Uani 0.653(9) 1 d D U P B 1 H4A_7 H 0.465668 0.163476 1.131524 0.038 Uiso 0.653(9) 1 calc R U P B 1 H4B_7 H 0.455991 0.192417 1.191718 0.038 Uiso 0.653(9) 1 calc R U P B 1 C5_7 C 0.4928(3) 0.3144(8) 1.1782(6) 0.0320(13) Uani 0.653(9) 1 d D U P B 1 H5A_7 H 0.483541 0.369968 1.144095 0.038 Uiso 0.653(9) 1 calc R U P B 1 H5B_7 H 0.491188 0.360695 1.213724 0.038 Uiso 0.653(9) 1 calc R U P B 1 O1_71 O 0.5268(5) 0.284(2) 1.1748(13) 0.029(2) Uani 0.347(9) 1 d D U P B 2 C2_71 C 0.5279(5) 0.148(2) 1.1877(16) 0.030(2) Uani 0.347(9) 1 d D U P B 2 H2A_71 H 0.547007 0.127738 1.220569 0.036 Uiso 0.347(9) 1 calc R U P B 2 H2B_71 H 0.529858 0.097244 1.153467 0.036 Uiso 0.347(9) 1 calc R U P B 2 C3_71 C 0.4960(4) 0.1154(15) 1.2033(9) 0.029(2) Uani 0.347(9) 1 d D U P B 2 H3A_71 H 0.488422 0.027483 1.190244 0.034 Uiso 0.347(9) 1 calc R U P B 2 H3B_71 H 0.498527 0.122259 1.245643 0.034 Uiso 0.347(9) 1 calc R U P B 2 C4_71 C 0.4726(4) 0.2163(14) 1.1705(10) 0.031(2) Uani 0.347(9) 1 d D U P B 2 H4A_71 H 0.462803 0.189101 1.129931 0.038 Uiso 0.347(9) 1 calc R U P B 2 H4B_71 H 0.454630 0.233583 1.189655 0.038 Uiso 0.347(9) 1 calc R U P B 2 C5_71 C 0.4942(5) 0.3328(16) 1.1728(11) 0.031(2) Uani 0.347(9) 1 d D U P B 2 H5A_71 H 0.486032 0.387181 1.137916 0.038 Uiso 0.347(9) 1 calc R U P B 2 H5B_71 H 0.494610 0.385048 1.207726 0.038 Uiso 0.347(9) 1 calc R U P B 2 O1_8 O 0.7028(2) 0.6327(8) 0.8071(3) 0.0627(18) Uani 0.311(4) 1 d D U P C 1 C2_8 C 0.6858(3) 0.7370(11) 0.7736(5) 0.069(2) Uani 0.311(4) 1 d D U P C 1 H2A_8 H 0.662517 0.738069 0.775443 0.083 Uiso 0.311(4) 1 calc R U P C 1 H2B_8 H 0.686319 0.726848 0.732443 0.083 Uiso 0.311(4) 1 calc R U P C 1 C3_8 C 0.7022(3) 0.8588(9) 0.7971(4) 0.074(2) Uani 0.311(4) 1 d D U P C 1 H3A_8 H 0.720687 0.879195 0.779718 0.089 Uiso 0.311(4) 1 calc R U P C 1 H3B_8 H 0.686403 0.931494 0.790043 0.089 Uiso 0.311(4) 1 calc R U P C 1 C4_8 C 0.7142(3) 0.8317(10) 0.8594(4) 0.084(2) Uani 0.311(4) 1 d D U P C 1 H4A_8 H 0.698401 0.863500 0.880883 0.101 Uiso 0.311(4) 1 calc R U P C 1 H4B_8 H 0.735878 0.872938 0.875624 0.101 Uiso 0.311(4) 1 calc R U P C 1 C5_8 C 0.7171(3) 0.6857(10) 0.8632(5) 0.086(2) Uani 0.311(4) 1 d D U P C 1 H5A_8 H 0.740589 0.660438 0.876284 0.103 Uiso 0.311(4) 1 calc R U P C 1 H5B_8 H 0.705495 0.652512 0.891572 0.103 Uiso 0.311(4) 1 calc R U P C 1 O1_81 O 0.70181(8) 0.6416(3) 0.78240(13) 0.0473(7) Uani 0.689(4) 1 d D U P C 2 C2_81 C 0.68157(11) 0.7497(5) 0.79187(18) 0.0497(10) Uani 0.689(4) 1 d D U P C 2 H2A_81 H 0.658367 0.722403 0.786596 0.060 Uiso 0.689(4) 1 calc R U P C 2 H2B_81 H 0.682264 0.820442 0.764350 0.060 Uiso 0.689(4) 1 calc R U P C 2 C3_81 C 0.69628(10) 0.7926(5) 0.85373(18) 0.0635(10) Uani 0.689(4) 1 d D U P C 2 H3A_81 H 0.682379 0.764761 0.879458 0.076 Uiso 0.689(4) 1 calc R U P C 2 H3B_81 H 0.698738 0.887398 0.856026 0.076 Uiso 0.689(4) 1 calc R U P C 2 C4_81 C 0.73000(10) 0.7260(5) 0.8704(2) 0.0706(12) Uani 0.689(4) 1 d D U P C 2 H4A_81 H 0.747738 0.789452 0.885433 0.085 Uiso 0.689(4) 1 calc R U P C 2 H4B_81 H 0.730592 0.659756 0.900522 0.085 Uiso 0.689(4) 1 calc R U P C 2 C5_81 C 0.73398(9) 0.6675(4) 0.81741(18) 0.0639(11) Uani 0.689(4) 1 d D U P C 2 H5A_81 H 0.745767 0.726750 0.797044 0.077 Uiso 0.689(4) 1 calc R U P C 2 H5B_81 H 0.746802 0.586652 0.826226 0.077 Uiso 0.689(4) 1 calc R U P C 2 O1_9 O 0.7203(5) 0.3538(12) 0.8016(6) 0.051(2) Uani 0.421(5) 1 d D U P C 1 C2_9 C 0.7452(2) 0.3533(9) 0.8558(4) 0.081(2) Uani 0.421(5) 1 d D U P C 1 H2A_9 H 0.735372 0.374291 0.888344 0.097 Uiso 0.421(5) 1 calc R U P C 1 H2B_9 H 0.762519 0.417751 0.855058 0.097 Uiso 0.421(5) 1 calc R U P C 1 C3_9 C 0.7594(2) 0.2231(9) 0.8630(4) 0.084(2) Uani 0.421(5) 1 d D U P C 1 H3A_9 H 0.764904 0.196966 0.904304 0.100 Uiso 0.421(5) 1 calc R U P C 1 H3B_9 H 0.779606 0.219295 0.848838 0.100 Uiso 0.421(5) 1 calc R U P C 1 C4_9 C 0.7331(2) 0.1370(9) 0.8272(5) 0.0911(19) Uani 0.421(5) 1 d D U P C 1 H4A_9 H 0.742859 0.062833 0.811491 0.109 Uiso 0.421(5) 1 calc R U P C 1 H4B_9 H 0.718203 0.104646 0.850386 0.109 Uiso 0.421(5) 1 calc R U P C 1 C5_9 C 0.71517(16) 0.2235(6) 0.7798(3) 0.0569(14) Uani 0.421(5) 1 d D U P C 1 H5A_9 H 0.723847 0.213310 0.745053 0.068 Uiso 0.421(5) 1 calc R U P C 1 H5B_9 H 0.691345 0.202732 0.768884 0.068 Uiso 0.421(5) 1 calc R U P C 1 O1_91 O 0.7188(4) 0.3434(10) 0.8036(4) 0.0588(18) Uani 0.579(5) 1 d D U P C 2 C2_91 C 0.73309(16) 0.3099(6) 0.8637(2) 0.0646(14) Uani 0.579(5) 1 d D U P C 2 H2A_91 H 0.716482 0.317776 0.886586 0.078 Uiso 0.579(5) 1 calc R U P C 2 H2B_91 H 0.751949 0.366964 0.880987 0.078 Uiso 0.579(5) 1 calc R U P C 2 C3_91 C 0.74413(17) 0.1751(6) 0.8629(3) 0.0664(14) Uani 0.579(5) 1 d D U P C 2 H3A_91 H 0.728482 0.115776 0.874558 0.080 Uiso 0.579(5) 1 calc R U P C 2 H3B_91 H 0.766245 0.163385 0.889639 0.080 Uiso 0.579(5) 1 calc R U P C 2 C4_91 C 0.74518(19) 0.1497(7) 0.8004(2) 0.0942(18) Uani 0.579(5) 1 d D U P C 2 H4A_91 H 0.768043 0.130946 0.798520 0.113 Uiso 0.579(5) 1 calc R U P C 2 H4B_91 H 0.731141 0.074842 0.784517 0.113 Uiso 0.579(5) 1 calc R U P C 2 C5_91 C 0.73283(16) 0.2669(5) 0.7663(2) 0.0711(14) Uani 0.579(5) 1 d D U P C 2 H5A_91 H 0.751088 0.313435 0.755800 0.085 Uiso 0.579(5) 1 calc R U P C 2 H5B_91 H 0.715978 0.244550 0.730334 0.085 Uiso 0.579(5) 1 calc R U P C 2 O1_10 O 0.6582(4) 0.4481(19) 0.7139(8) 0.036(2) Uani 0.233(14) 1 d D U P C 1 C2_10 C 0.6698(5) 0.431(3) 0.6624(8) 0.040(3) Uani 0.233(14) 1 d D U P C 1 H2A_10 H 0.687078 0.363423 0.668981 0.048 Uiso 0.233(14) 1 calc R U P C 1 H2B_10 H 0.679271 0.512072 0.652178 0.048 Uiso 0.233(14) 1 calc R U P C 1 C3_10 C 0.6409(5) 0.391(3) 0.6148(8) 0.038(2) Uani 0.233(14) 1 d D U P C 1 H3A_10 H 0.641099 0.297178 0.608202 0.046 Uiso 0.233(14) 1 calc R U P C 1 H3B_10 H 0.641046 0.436253 0.578213 0.046 Uiso 0.233(14) 1 calc R U P C 1 C4_10 C 0.6112(5) 0.430(3) 0.6359(8) 0.043(3) Uani 0.233(14) 1 d D U P C 1 H4A_10 H 0.600066 0.505038 0.613520 0.052 Uiso 0.233(14) 1 calc R U P C 1 H4B_10 H 0.595209 0.358002 0.630684 0.052 Uiso 0.233(14) 1 calc R U P C 1 C5_10 C 0.6230(3) 0.4640(19) 0.6990(6) 0.039(2) Uani 0.233(14) 1 d D U P C 1 H5A_10 H 0.617187 0.554092 0.705658 0.047 Uiso 0.233(14) 1 calc R U P C 1 H5B_10 H 0.612966 0.406363 0.722805 0.047 Uiso 0.233(14) 1 calc R U P C 1 O1_110 O 0.65590(12) 0.4242(6) 0.7046(2) 0.0353(9) Uani 0.767(14) 1 d D U P C 2 C2_110 C 0.66502(13) 0.4370(7) 0.6500(2) 0.0355(10) Uani 0.767(14) 1 d D U P C 2 H2A_110 H 0.684156 0.381412 0.649742 0.043 Uiso 0.767(14) 1 calc R U P C 2 H2B_110 H 0.670811 0.527377 0.643792 0.043 Uiso 0.767(14) 1 calc R U P C 2 C3_110 C 0.63502(16) 0.3952(8) 0.6035(2) 0.0380(11) Uani 0.767(14) 1 d D U P C 2 H3A_110 H 0.634670 0.300663 0.597958 0.046 Uiso 0.767(14) 1 calc R U P C 2 H3B_110 H 0.634211 0.437969 0.565989 0.046 Uiso 0.767(14) 1 calc R U P C 2 C4_110 C 0.60687(15) 0.4392(9) 0.6282(2) 0.0387(10) Uani 0.767(14) 1 d D U P C 2 H4A_110 H 0.586491 0.389524 0.611675 0.046 Uiso 0.767(14) 1 calc R U P C 2 H4B_110 H 0.602296 0.532184 0.621360 0.046 Uiso 0.767(14) 1 calc R U P C 2 C5_110 C 0.62077(9) 0.4101(7) 0.69308(17) 0.0417(10) Uani 0.767(14) 1 d D U P C 2 H5A_110 H 0.611707 0.471049 0.717019 0.050 Uiso 0.767(14) 1 calc R U P C 2 H5B_110 H 0.614987 0.321318 0.702083 0.050 Uiso 0.767(14) 1 calc R U P C 2 O1_11 O 0.7804(2) 0.6877(9) 0.6660(7) 0.0418(14) Uani 0.653(9) 1 d D U P A 1 C2_11 C 0.78251(18) 0.8262(10) 0.6718(4) 0.0521(16) Uani 0.653(9) 1 d D U P A 1 H2A_11 H 0.785388 0.865631 0.635582 0.063 Uiso 0.653(9) 1 calc R U P B 1 H2B_11 H 0.801588 0.850478 0.704075 0.063 Uiso 0.653(9) 1 calc R U P B 1 C3_11 C 0.75083(11) 0.8728(5) 0.6842(3) 0.0645(14) Uani 0.653(9) 1 d D U P A 1 H3A_11 H 0.743998 0.957209 0.665714 0.077 Uiso 0.653(9) 1 calc R U P B 1 H3B_11 H 0.752851 0.879224 0.726417 0.077 Uiso 0.653(9) 1 calc R U P B 1 C4_11 C 0.72694(17) 0.7660(7) 0.6564(4) 0.0578(15) Uani 0.653(9) 1 d D U P A 1 H4A_11 H 0.708746 0.758516 0.675764 0.069 Uiso 0.653(9) 1 calc R U P B 1 H4B_11 H 0.717443 0.783600 0.614591 0.069 Uiso 0.653(9) 1 calc R U P B 1 C5_11 C 0.7473(2) 0.6445(7) 0.6645(6) 0.0455(14) Uani 0.653(9) 1 d D U P A 1 H5A_11 H 0.746798 0.601009 0.701255 0.055 Uiso 0.653(9) 1 calc R U P B 1 H5B_11 H 0.739094 0.584154 0.631836 0.055 Uiso 0.653(9) 1 calc R U P B 1 O1_111 O 0.7779(5) 0.6915(18) 0.6716(13) 0.043(2) Uani 0.347(9) 1 d D U P A 2 C2_111 C 0.7834(3) 0.8284(19) 0.6821(9) 0.053(2) Uani 0.347(9) 1 d D U P A 2 H2A_111 H 0.801564 0.860043 0.666240 0.064 Uiso 0.347(9) 1 calc R U P B 2 H2B_111 H 0.788438 0.848277 0.724120 0.064 Uiso 0.347(9) 1 calc R U P B 2 C3_111 C 0.7509(2) 0.8864(9) 0.6502(5) 0.064(2) Uani 0.347(9) 1 d D U P A 2 H3A_111 H 0.746444 0.964874 0.670623 0.077 Uiso 0.347(9) 1 calc R U P B 2 H3B_111 H 0.751673 0.911078 0.610404 0.077 Uiso 0.347(9) 1 calc R U P B 2 C4_111 C 0.7250(4) 0.7932(14) 0.6476(9) 0.064(2) Uani 0.347(9) 1 d D U P A 2 H4A_111 H 0.710365 0.787244 0.607791 0.076 Uiso 0.347(9) 1 calc R U P B 2 H4B_111 H 0.711523 0.815964 0.674819 0.076 Uiso 0.347(9) 1 calc R U P B 2 C5_111 C 0.7432(4) 0.6693(14) 0.6650(11) 0.046(2) Uani 0.347(9) 1 d D U P A 2 H5A_111 H 0.739348 0.638160 0.702021 0.055 Uiso 0.347(9) 1 calc R U P B 2 H5B_111 H 0.735071 0.602947 0.634861 0.055 Uiso 0.347(9) 1 calc R U P B 2 O1_12 O 0.83868(13) 0.6238(5) 0.7649(2) 0.0351(9) Uani 0.674(6) 1 d D U P A 1 C2_12 C 0.81950(10) 0.6048(4) 0.80904(15) 0.0499(9) Uani 0.674(6) 1 d D U P A 1 H2A_12 H 0.803415 0.675715 0.806616 0.060 Uiso 0.674(6) 1 calc R U P A 1 H2B_12 H 0.807228 0.522505 0.801859 0.060 Uiso 0.674(6) 1 calc R U P A 1 C3_12 C 0.84227(19) 0.6032(8) 0.8658(3) 0.0612(17) Uani 0.674(6) 1 d D U P A 1 H3A_12 H 0.836341 0.535192 0.890491 0.073 Uiso 0.674(6) 1 calc R U P A 1 H3B_12 H 0.842648 0.687407 0.885410 0.073 Uiso 0.674(6) 1 calc R U P A 1 C4_12 C 0.8747(2) 0.5753(12) 0.8534(3) 0.0646(18) Uani 0.674(6) 1 d D U P A 1 H4A_12 H 0.878917 0.481461 0.855207 0.077 Uiso 0.674(6) 1 calc R U P A 1 H4B_12 H 0.892638 0.618455 0.882320 0.077 Uiso 0.674(6) 1 calc R U P A 1 C5_12 C 0.87314(9) 0.6249(5) 0.79396(15) 0.0525(10) Uani 0.674(6) 1 d D U P A 1 H5A_12 H 0.882199 0.713292 0.795738 0.063 Uiso 0.674(6) 1 calc R U P A 1 H5B_12 H 0.885710 0.568457 0.773796 0.063 Uiso 0.674(6) 1 calc R U P A 1 O1_112 O 0.8364(3) 0.5980(13) 0.7628(6) 0.048(2) Uani 0.326(6) 1 d D U P A 2 C2_112 C 0.8262(2) 0.6755(10) 0.8051(3) 0.0589(18) Uani 0.326(6) 1 d D U P A 2 H2A_112 H 0.802587 0.662410 0.803225 0.071 Uiso 0.326(6) 1 calc R U P A 2 H2B_112 H 0.830256 0.768053 0.799734 0.071 Uiso 0.326(6) 1 calc R U P A 2 C3_112 C 0.8485(3) 0.6243(16) 0.8628(5) 0.051(2) Uani 0.326(6) 1 d D U P A 2 H3A_112 H 0.854954 0.696125 0.890742 0.061 Uiso 0.326(6) 1 calc R U P A 2 H3B_112 H 0.836246 0.560081 0.879942 0.061 Uiso 0.326(6) 1 calc R U P A 2 C4_112 C 0.8787(4) 0.563(2) 0.8514(5) 0.0442(19) Uani 0.326(6) 1 d D U P A 2 H4A_112 H 0.898130 0.620525 0.863157 0.053 Uiso 0.326(6) 1 calc R U P A 2 H4B_112 H 0.883722 0.479595 0.871683 0.053 Uiso 0.326(6) 1 calc R U P A 2 C5_112 C 0.86838(17) 0.5465(8) 0.7881(3) 0.0434(16) Uani 0.326(6) 1 d D U P A 2 H5A_112 H 0.884580 0.589510 0.770496 0.052 Uiso 0.326(6) 1 calc R U P A 2 H5B_112 H 0.868425 0.453566 0.778860 0.052 Uiso 0.326(6) 1 calc R U P A 2 O1_13 O 0.80980(12) 0.3934(5) 0.6910(3) 0.0416(10) Uani 0.503(3) 1 d D U P A 1 C2_13 C 0.83780(11) 0.3200(4) 0.72270(18) 0.0435(10) Uani 0.503(3) 1 d D U P A 1 H2A_13 H 0.842427 0.338779 0.764769 0.052 Uiso 0.503(3) 1 calc R U P A 1 H2B_13 H 0.857620 0.341414 0.709164 0.052 Uiso 0.503(3) 1 calc R U P A 1 C3_13 C 0.82896(18) 0.1835(5) 0.7114(2) 0.0666(14) Uani 0.503(3) 1 d D U P A 1 H3A_13 H 0.815703 0.151382 0.737446 0.080 Uiso 0.503(3) 1 calc R U P A 1 H3B_13 H 0.848813 0.128959 0.715883 0.080 Uiso 0.503(3) 1 calc R U P A 1 C4_13 C 0.8090(2) 0.1878(7) 0.6491(3) 0.0704(16) Uani 0.503(3) 1 d D U P A 1 H4A_13 H 0.793193 0.115090 0.640396 0.085 Uiso 0.503(3) 1 calc R U P A 1 H4B_13 H 0.823403 0.184814 0.622097 0.085 Uiso 0.503(3) 1 calc R U P A 1 C5_13 C 0.79087(15) 0.3163(5) 0.6448(2) 0.0568(12) Uani 0.503(3) 1 d D U P A 1 H5A_13 H 0.789559 0.357648 0.606788 0.068 Uiso 0.503(3) 1 calc R U P A 1 H5B_13 H 0.768226 0.303881 0.649200 0.068 Uiso 0.503(3) 1 calc R U P A 1 O1_113 O 0.7991(2) 0.4089(7) 0.6723(5) 0.0461(14) Uani 0.378(3) 1 d D U P A 2 C2_113 C 0.78448(18) 0.3484(6) 0.7155(3) 0.0497(13) Uani 0.378(3) 1 d D U P A 2 H2A_113 H 0.761621 0.379192 0.710965 0.060 Uiso 0.378(3) 1 calc R U P A 2 H2B_113 H 0.797562 0.369250 0.755299 0.060 Uiso 0.378(3) 1 calc R U P A 2 C3_113 C 0.7848(2) 0.2071(6) 0.7050(3) 0.0592(15) Uani 0.378(3) 1 d D U P A 2 H3A_113 H 0.790423 0.159264 0.742239 0.071 Uiso 0.378(3) 1 calc R U P A 2 H3B_113 H 0.763026 0.177432 0.681646 0.071 Uiso 0.378(3) 1 calc R U P A 2 C4_113 C 0.8105(3) 0.1881(8) 0.6729(4) 0.0602(17) Uani 0.378(3) 1 d D U P A 2 H4A_113 H 0.805638 0.111605 0.647323 0.072 Uiso 0.378(3) 1 calc R U P A 2 H4B_113 H 0.832590 0.177944 0.699948 0.072 Uiso 0.378(3) 1 calc R U P A 2 C5_113 C 0.8084(2) 0.3143(6) 0.6368(3) 0.0510(14) Uani 0.378(3) 1 d D U P A 2 H5A_113 H 0.829990 0.335347 0.629331 0.061 Uiso 0.378(3) 1 calc R U P A 2 H5B_113 H 0.791696 0.306471 0.599137 0.061 Uiso 0.378(3) 1 calc R U P A 2 O1_213 O 0.8020(7) 0.3949(18) 0.680(2) 0.049(2) Uani 0.121(2) 1 d D U P A 3 C2_213 C 0.8246(4) 0.2965(16) 0.6723(9) 0.053(2) Uani 0.121(2) 1 d D U P A 3 H2A_213 H 0.847257 0.317592 0.694684 0.063 Uiso 0.121(2) 1 calc R U P A 3 H2B_213 H 0.824369 0.289047 0.630730 0.063 Uiso 0.121(2) 1 calc R U P A 3 C3_213 C 0.8134(5) 0.1732(18) 0.6935(13) 0.059(2) Uani 0.121(2) 1 d D U P A 3 H3A_213 H 0.818035 0.099112 0.670606 0.071 Uiso 0.121(2) 1 calc R U P A 3 H3B_213 H 0.824557 0.158882 0.734996 0.071 Uiso 0.121(2) 1 calc R U P A 3 C4_213 C 0.7772(5) 0.1908(17) 0.6852(12) 0.061(2) Uani 0.121(2) 1 d D U P A 3 H4A_213 H 0.769895 0.151403 0.717665 0.074 Uiso 0.121(2) 1 calc R U P A 3 H4B_213 H 0.764849 0.150805 0.648346 0.074 Uiso 0.121(2) 1 calc R U P A 3 C5_213 C 0.7718(5) 0.3336(17) 0.6837(11) 0.056(2) Uani 0.121(2) 1 d D U P A 3 H5A_213 H 0.753727 0.357221 0.649632 0.067 Uiso 0.121(2) 1 calc R U P A 3 H5B_213 H 0.765668 0.361903 0.719280 0.067 Uiso 0.121(2) 1 calc R U P A 3 O1_14 O 0.9458(6) 0.3770(15) 0.3054(12) 0.038(2) Uani 0.388(12) 1 d D U P B 1 C2_14 C 0.9254(5) 0.2695(18) 0.3121(11) 0.040(2) Uani 0.388(12) 1 d D U P B 1 H2A_14 H 0.903294 0.277519 0.285057 0.047 Uiso 0.388(12) 1 calc R U P B 1 H2B_14 H 0.922870 0.266207 0.352323 0.047 Uiso 0.388(12) 1 calc R U P B 1 C3_14 C 0.9426(3) 0.1480(15) 0.2987(7) 0.045(2) Uani 0.388(12) 1 d D U P B 1 H3A_14 H 0.945704 0.085307 0.330984 0.055 Uiso 0.388(12) 1 calc R U P B 1 H3B_14 H 0.929644 0.106656 0.262589 0.055 Uiso 0.388(12) 1 calc R U P B 1 C4_14 C 0.9757(4) 0.1958(13) 0.2915(8) 0.039(2) Uani 0.388(12) 1 d D U P B 1 H4A_14 H 0.992892 0.190974 0.328594 0.047 Uiso 0.388(12) 1 calc R U P B 1 H4B_14 H 0.982872 0.145412 0.261607 0.047 Uiso 0.388(12) 1 calc R U P B 1 C5_14 C 0.9683(5) 0.3338(16) 0.2725(10) 0.038(2) Uani 0.388(12) 1 d D U P B 1 H5A_14 H 0.988696 0.386273 0.281594 0.046 Uiso 0.388(12) 1 calc R U P B 1 H5B_14 H 0.957968 0.338799 0.230241 0.046 Uiso 0.388(12) 1 calc R U P B 1 O1_114 O 0.9449(4) 0.3554(9) 0.3059(7) 0.0327(13) Uani 0.612(12) 1 d D U P B 2 C2_114 C 0.9222(3) 0.2526(11) 0.3087(7) 0.0421(18) Uani 0.612(12) 1 d D U P B 2 H2A_114 H 0.900172 0.271374 0.282774 0.050 Uiso 0.612(12) 1 calc R U P B 2 H2B_114 H 0.919863 0.243015 0.348866 0.050 Uiso 0.612(12) 1 calc R U P B 2 C3_114 C 0.9361(2) 0.1306(9) 0.2895(4) 0.0475(15) Uani 0.612(12) 1 d D U P B 2 H3A_114 H 0.923384 0.104534 0.250241 0.057 Uiso 0.612(12) 1 calc R U P B 2 H3B_114 H 0.935823 0.059257 0.316976 0.057 Uiso 0.612(12) 1 calc R U P B 2 C4_114 C 0.9712(2) 0.1659(8) 0.2895(5) 0.0444(17) Uani 0.612(12) 1 d D U P B 2 H4A_114 H 0.986594 0.148328 0.327749 0.053 Uiso 0.612(12) 1 calc R U P B 2 H4B_114 H 0.978551 0.117860 0.259131 0.053 Uiso 0.612(12) 1 calc R U P B 2 C5_114 C 0.9688(3) 0.3078(9) 0.2766(6) 0.0386(15) Uani 0.612(12) 1 d D U P B 2 H5A_114 H 0.990434 0.350316 0.291849 0.046 Uiso 0.612(12) 1 calc R U P B 2 H5B_114 H 0.961332 0.323442 0.234298 0.046 Uiso 0.612(12) 1 calc R U P B 2 O1_15 O 0.9130(2) 0.5825(19) 0.2152(4) 0.0377(16) Uani 0.445(3) 1 d D U P B 1 C2_15 C 0.87950(16) 0.6279(7) 0.1931(3) 0.0526(13) Uani 0.445(3) 1 d D U P B 1 H2A_15 H 0.878374 0.722278 0.198002 0.063 Uiso 0.445(3) 1 calc R U P B 1 H2B_15 H 0.864656 0.585990 0.213924 0.063 Uiso 0.445(3) 1 calc R U P B 1 C3_15 C 0.86973(17) 0.5928(11) 0.1299(3) 0.0462(15) Uani 0.445(3) 1 d D U P B 1 H3A_15 H 0.852306 0.650766 0.107621 0.055 Uiso 0.445(3) 1 calc R U P B 1 H3B_15 H 0.861988 0.502522 0.124101 0.055 Uiso 0.445(3) 1 calc R U P B 1 C4_15 C 0.90175(18) 0.6112(12) 0.1128(4) 0.0421(15) Uani 0.445(3) 1 d D U P B 1 H4A_15 H 0.904073 0.701241 0.100810 0.050 Uiso 0.445(3) 1 calc R U P B 1 H4B_15 H 0.902968 0.552929 0.080510 0.050 Uiso 0.445(3) 1 calc R U P B 1 C5_15 C 0.92829(14) 0.5781(6) 0.1676(2) 0.0433(10) Uani 0.445(3) 1 d D U P B 1 H5A_15 H 0.937258 0.491001 0.164240 0.052 Uiso 0.445(3) 1 calc R U P B 1 H5B_15 H 0.946588 0.640990 0.173696 0.052 Uiso 0.445(3) 1 calc R U P B 1 O1_115 O 0.9165(3) 0.593(3) 0.2177(5) 0.0381(18) Uani 0.360(3) 1 d D U P B 2 C2_115 C 0.88596(18) 0.5800(9) 0.1744(3) 0.0430(13) Uani 0.360(3) 1 d D U P B 2 H2A_115 H 0.869496 0.641752 0.181739 0.052 Uiso 0.360(3) 1 calc R U P B 2 H2B_115 H 0.877158 0.491681 0.174964 0.052 Uiso 0.360(3) 1 calc R U P B 2 C3_115 C 0.8928(2) 0.6069(14) 0.1171(4) 0.0433(18) Uani 0.360(3) 1 d D U P B 2 H3A_115 H 0.888109 0.698007 0.105617 0.052 Uiso 0.360(3) 1 calc R U P B 2 H3B_115 H 0.879519 0.550544 0.086412 0.052 Uiso 0.360(3) 1 calc R U P B 2 C4_115 C 0.92968(19) 0.5774(6) 0.1277(3) 0.0466(13) Uani 0.360(3) 1 d D U P B 2 H4A_115 H 0.933570 0.484419 0.123103 0.056 Uiso 0.360(3) 1 calc R U P B 2 H4B_115 H 0.939689 0.627095 0.100997 0.056 Uiso 0.360(3) 1 calc R U P B 2 C5_115 C 0.94296(17) 0.6202(7) 0.1898(3) 0.0414(12) Uani 0.360(3) 1 d D U P B 2 H5A_115 H 0.963111 0.571385 0.208719 0.050 Uiso 0.360(3) 1 calc R U P B 2 H5B_115 H 0.948262 0.713265 0.191715 0.050 Uiso 0.360(3) 1 calc R U P B 2 O1_215 O 0.9110(4) 0.606(2) 0.2202(6) 0.040(2) Uani 0.195(3) 1 d D U P B 3 C2_215 C 0.8785(3) 0.5620(16) 0.1895(6) 0.041(2) Uani 0.195(3) 1 d D U P B 3 H2A_215 H 0.861237 0.611537 0.201781 0.049 Uiso 0.195(3) 1 calc R U P B 3 H2B_215 H 0.875794 0.469574 0.197455 0.049 Uiso 0.195(3) 1 calc R U P B 3 C3_215 C 0.8759(4) 0.583(3) 0.1254(7) 0.046(2) Uani 0.195(3) 1 d D U P B 3 H3A_215 H 0.864308 0.510314 0.102031 0.055 Uiso 0.195(3) 1 calc R U P B 3 H3B_215 H 0.863749 0.663714 0.111675 0.055 Uiso 0.195(3) 1 calc R U P B 3 C4_215 C 0.9109(4) 0.5920(18) 0.1209(6) 0.043(2) Uani 0.195(3) 1 d D U P B 3 H4A_215 H 0.912696 0.644494 0.087187 0.052 Uiso 0.195(3) 1 calc R U P B 3 H4B_215 H 0.920489 0.505714 0.118449 0.052 Uiso 0.195(3) 1 calc R U P B 3 C5_215 C 0.9270(3) 0.6591(13) 0.1788(5) 0.0477(18) Uani 0.195(3) 1 d D U P B 3 H5A_215 H 0.950986 0.641223 0.190606 0.057 Uiso 0.195(3) 1 calc R U P B 3 H5B_215 H 0.923648 0.753407 0.175369 0.057 Uiso 0.195(3) 1 calc R U P B 3 O1_16 O 0.9616(3) 0.6516(10) 0.3376(5) 0.0396(17) Uani 0.458(19) 1 d D U P B 1 C2_16 C 0.9607(2) 0.7906(8) 0.3328(5) 0.0458(17) Uani 0.458(19) 1 d D U P B 1 H2A_16 H 0.944828 0.827192 0.353005 0.055 Uiso 0.458(19) 1 calc R U P B 1 H2B_16 H 0.953992 0.817193 0.291481 0.055 Uiso 0.458(19) 1 calc R U P B 1 C3_16 C 0.9953(3) 0.8359(12) 0.3610(6) 0.0365(18) Uani 0.458(19) 1 d D U P B 1 H3A_16 H 0.996050 0.882532 0.397588 0.044 Uiso 0.458(19) 1 calc R U P B 1 H3B_16 H 1.003476 0.893758 0.334653 0.044 Uiso 0.458(19) 1 calc R U P B 1 C4_16 C 1.0160(3) 0.7135(13) 0.3730(10) 0.0345(19) Uani 0.458(19) 1 d D U P B 1 H4A_16 H 1.025667 0.692646 0.340295 0.041 Uiso 0.458(19) 1 calc R U P B 1 H4B_16 H 1.033898 0.721572 0.409075 0.041 Uiso 0.458(19) 1 calc R U P B 1 C5_16 C 0.9913(4) 0.6140(15) 0.3794(9) 0.0341(18) Uani 0.458(19) 1 d D U P B 1 H5A_16 H 0.998343 0.526866 0.370860 0.041 Uiso 0.458(19) 1 calc R U P B 1 H5B_16 H 0.988060 0.614772 0.419230 0.041 Uiso 0.458(19) 1 calc R U P B 1 O1_116 O 0.9655(2) 0.6517(9) 0.3241(4) 0.0419(15) Uani 0.542(19) 1 d D U P B 2 C2_116 C 0.96372(18) 0.7868(7) 0.3110(4) 0.0456(14) Uani 0.542(19) 1 d D U P B 2 H2A_116 H 0.943159 0.823786 0.317358 0.055 Uiso 0.542(19) 1 calc R U P B 2 H2B_116 H 0.963738 0.800610 0.269813 0.055 Uiso 0.542(19) 1 calc R U P B 2 C3_116 C 0.9930(3) 0.8504(10) 0.3499(5) 0.0390(17) Uani 0.542(19) 1 d D U P B 2 H3A_116 H 0.986858 0.896593 0.382029 0.047 Uiso 0.542(19) 1 calc R U P B 2 H3B_116 H 1.003330 0.911959 0.328116 0.047 Uiso 0.542(19) 1 calc R U P B 2 C4_116 C 1.0160(3) 0.7378(11) 0.3729(8) 0.0335(16) Uani 0.542(19) 1 d D U P B 2 H4A_116 H 1.029676 0.715400 0.345868 0.040 Uiso 0.542(19) 1 calc R U P B 2 H4B_116 H 1.030658 0.756920 0.411652 0.040 Uiso 0.542(19) 1 calc R U P B 2 C5_116 C 0.9919(4) 0.6322(13) 0.3759(8) 0.0369(18) Uani 0.542(19) 1 d D U P B 2 H5A_116 H 1.002106 0.546249 0.375565 0.044 Uiso 0.542(19) 1 calc R U P B 2 H5B_116 H 0.983791 0.640295 0.411296 0.044 Uiso 0.542(19) 1 calc R U P B 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 Li1_1 0.0358(17) 0.0310(15) 0.0312(16) 0.0025(12) 0.0106(13) -0.0035(13) Li2_1 0.039(2) 0.057(2) 0.048(2) -0.0069(17) 0.0152(17) 0.0044(17) Cr1_1 0.02258(14) 0.01833(13) 0.02259(14) 0.00099(10) 0.00593(11) -0.00132(10) Cr2_1 0.02244(14) 0.02220(13) 0.02257(14) 0.00200(10) 0.00611(11) 0.00122(10) O1_1 0.0439(8) 0.0307(6) 0.0393(7) 0.0020(6) 0.0217(6) -0.0058(6) C1_1 0.0297(9) 0.0225(8) 0.0262(8) -0.0013(6) 0.0074(7) 0.0003(7) O2_1 0.0512(9) 0.0320(7) 0.0429(8) -0.0117(6) 0.0140(7) -0.0073(6) C2_1 0.0304(9) 0.0258(8) 0.0303(9) 0.0024(7) 0.0086(7) -0.0029(7) O3_1 0.0367(8) 0.0451(8) 0.0417(8) 0.0124(6) -0.0021(6) 0.0058(6) C3_1 0.0338(10) 0.0285(9) 0.0295(9) 0.0009(7) 0.0097(8) -0.0041(7) O4_1 0.0365(8) 0.0563(9) 0.0392(8) -0.0155(7) -0.0047(7) 0.0008(7) C4_1 0.0321(10) 0.0331(9) 0.0309(9) -0.0001(8) 0.0099(8) 0.0063(8) O5_1 0.0582(10) 0.0467(9) 0.0549(9) 0.0274(8) 0.0125(8) 0.0004(7) C5_1 0.0349(10) 0.0376(10) 0.0330(10) 0.0055(8) 0.0086(8) 0.0012(8) O6_1 0.0460(9) 0.0797(12) 0.0395(8) -0.0100(7) 0.0211(7) 0.0122(8) C6_1 0.0308(10) 0.0418(10) 0.0274(9) 0.0017(8) 0.0061(8) 0.0044(8) Li1_2 0.0386(18) 0.0406(18) 0.0376(18) -0.0057(14) 0.0117(15) 0.0041(14) Li2_2 0.0378(18) 0.0425(18) 0.0327(17) 0.0053(14) 0.0079(14) -0.0012(14) Cr1_2 0.02306(14) 0.01858(13) 0.02612(15) 0.00083(10) 0.00596(11) 0.00002(10) Cr2_2 0.03133(16) 0.02132(14) 0.02626(15) 0.00020(10) 0.00806(12) 0.00286(11) O1_2 0.0566(9) 0.0322(7) 0.0405(8) 0.0124(6) 0.0105(7) 0.0042(6) C1_2 0.0336(10) 0.0279(9) 0.0303(9) -0.0016(7) 0.0070(8) 0.0007(7) O2_2 0.0470(8) 0.0368(7) 0.0367(7) -0.0046(6) 0.0170(6) 0.0056(6) C2_2 0.0312(9) 0.0235(8) 0.0294(9) 0.0024(7) 0.0061(8) 0.0002(7) O3_2 0.0361(8) 0.0445(8) 0.0716(11) -0.0127(8) -0.0078(8) -0.0069(7) C3_2 0.0338(10) 0.0281(9) 0.0420(11) 0.0000(8) 0.0074(9) 0.0029(8) C4_21 0.054(5) 0.027(3) 0.024(3) 0.004(2) 0.017(2) 0.002(2) O4_21 0.095(4) 0.0341(19) 0.049(2) -0.0172(16) 0.025(2) -0.014(2) C4_22 0.070(6) 0.032(3) 0.031(4) 0.005(3) 0.019(3) 0.002(3) O4_22 0.094(4) 0.041(2) 0.058(3) -0.025(2) 0.010(2) -0.004(2) O5_2 0.0415(9) 0.0550(9) 0.0569(10) 0.0091(8) -0.0090(8) 0.0082(7) C5_2 0.0371(11) 0.0302(9) 0.0361(10) -0.0018(8) 0.0073(9) -0.0048(8) O6_2 0.0598(11) 0.0862(13) 0.0477(10) 0.0279(8) 0.0325(9) 0.0243(9) C6_2 0.0405(11) 0.0506(12) 0.0345(10) 0.0076(9) 0.0121(9) 0.0153(10) B1_3 0.0242(9) 0.0205(8) 0.0230(9) -0.0003(7) 0.0061(7) -0.0024(7) B2_3 0.0243(9) 0.0205(8) 0.0235(9) 0.0011(7) 0.0059(7) -0.0018(7) C3_3 0.0263(9) 0.0228(8) 0.0360(9) -0.0036(7) 0.0094(7) -0.0031(7) C4_3 0.0267(9) 0.0231(8) 0.0388(10) 0.0013(7) 0.0101(7) -0.0026(7) C5_3 0.0219(8) 0.0222(8) 0.0202(8) 0.0006(6) 0.0057(6) -0.0015(6) C6_3 0.0229(8) 0.0242(8) 0.0248(8) 0.0009(6) 0.0068(7) -0.0024(6) C7_3 0.0247(8) 0.0268(8) 0.0230(8) 0.0020(6) 0.0063(7) 0.0009(6) C8_3 0.0283(9) 0.0225(8) 0.0269(8) 0.0021(6) 0.0071(7) 0.0033(7) C9_3 0.0254(8) 0.0205(7) 0.0290(8) 0.0007(6) 0.0068(7) -0.0018(6) C10_3 0.0242(8) 0.0191(7) 0.0227(8) 0.0022(6) 0.0062(6) 0.0001(6) C11_3 0.0223(8) 0.0214(8) 0.0219(8) 0.0032(6) 0.0058(6) -0.0003(6) C12_3 0.0227(8) 0.0242(8) 0.0301(9) 0.0038(7) 0.0080(7) -0.0020(6) C13_3 0.0237(9) 0.0271(8) 0.0366(9) 0.0072(7) 0.0083(7) 0.0019(7) C14_3 0.0279(9) 0.0235(8) 0.0348(9) 0.0042(7) 0.0088(7) 0.0040(7) C15_3 0.0267(8) 0.0200(7) 0.0277(8) 0.0016(6) 0.0074(7) -0.0008(6) C16_3 0.0237(8) 0.0195(7) 0.0211(8) 0.0019(6) 0.0060(6) -0.0001(6) C17_3 0.0260(9) 0.0308(9) 0.0308(9) 0.0018(7) 0.0081(7) 0.0030(7) C18_3 0.0326(10) 0.0243(9) 0.0472(11) 0.0006(8) 0.0115(9) 0.0053(7) C19_3 0.0345(10) 0.0247(9) 0.0599(13) 0.0060(9) 0.0147(9) 0.0065(8) C20_3 0.0265(10) 0.0349(10) 0.0629(14) 0.0128(9) 0.0111(9) 0.0048(8) B1_4 0.0264(10) 0.0214(9) 0.0275(9) 0.0006(7) 0.0060(8) -0.0011(7) B2_4 0.0281(10) 0.0215(9) 0.0291(10) 0.0020(7) 0.0089(8) -0.0002(7) C3_4 0.0297(9) 0.0227(8) 0.0443(11) 0.0009(7) 0.0095(8) -0.0024(7) C4_4 0.0289(9) 0.0250(8) 0.0431(10) 0.0045(7) 0.0134(8) -0.0001(7) C5_4 0.0225(8) 0.0212(8) 0.0240(8) 0.0006(6) 0.0051(7) -0.0018(6) C6_4 0.0233(8) 0.0230(8) 0.0299(9) -0.0003(7) 0.0065(7) -0.0023(6) C7_4 0.0224(8) 0.0270(8) 0.0275(8) -0.0018(7) 0.0045(7) 0.0003(7) C8_4 0.0259(8) 0.0217(8) 0.0275(8) -0.0007(6) 0.0035(7) 0.0021(6) C9_4 0.0262(8) 0.0201(7) 0.0259(8) 0.0009(6) 0.0055(7) -0.0012(6) C10_4 0.0243(8) 0.0204(7) 0.0235(8) 0.0014(6) 0.0051(6) -0.0009(6) C11_4 0.0261(8) 0.0220(8) 0.0265(8) 0.0017(6) 0.0085(7) 0.0000(6) C12_4 0.0279(9) 0.0265(8) 0.0297(9) 0.0023(7) 0.0094(7) -0.0004(7) C13_4 0.0289(9) 0.0304(9) 0.0253(8) 0.0002(7) 0.0074(7) 0.0035(7) C14_4 0.0313(9) 0.0245(8) 0.0284(9) -0.0025(7) 0.0053(7) 0.0029(7) C15_4 0.0295(9) 0.0210(8) 0.0308(9) -0.0012(7) 0.0062(7) -0.0001(7) C16_4 0.0279(9) 0.0207(7) 0.0251(8) 0.0012(6) 0.0073(7) 0.0013(6) C17_4 0.0254(9) 0.0319(9) 0.0431(10) -0.0020(8) 0.0106(8) 0.0019(7) C18_4 0.0312(10) 0.0235(8) 0.0477(11) -0.0010(8) 0.0090(8) 0.0038(7) C19_4 0.0332(10) 0.0270(9) 0.0511(12) -0.0068(8) 0.0087(9) 0.0052(7) C20_4 0.0307(10) 0.0377(10) 0.0359(10) -0.0011(8) 0.0102(8) 0.0054(8) O1_5 0.031(3) 0.049(5) 0.034(3) 0.001(3) 0.007(3) 0.001(3) C2_5 0.042(4) 0.047(3) 0.030(3) 0.007(3) 0.008(3) 0.015(3) C3_5 0.046(4) 0.058(4) 0.044(3) 0.005(3) 0.005(3) -0.003(3) C4_5 0.042(3) 0.048(4) 0.045(3) -0.006(3) -0.003(3) 0.004(3) C5_5 0.043(3) 0.066(4) 0.054(3) 0.001(4) 0.003(3) 0.004(4) O1_51 0.036(2) 0.044(3) 0.031(2) -0.0002(19) 0.0033(18) -0.0006(18) C2_51 0.049(3) 0.058(4) 0.036(2) 0.012(2) 0.006(2) -0.001(3) C3_51 0.060(4) 0.042(2) 0.040(2) 0.0046(18) -0.007(3) 0.008(3) C4_51 0.051(3) 0.052(3) 0.062(3) 0.008(2) -0.014(2) 0.004(2) C5_51 0.0334(18) 0.029(2) 0.046(2) 0.0024(17) 0.0010(15) 0.0002(17) O1_6 0.034(3) 0.024(2) 0.036(3) 0.000(2) 0.009(2) 0.000(2) C2_6 0.044(3) 0.030(2) 0.035(2) 0.0074(19) 0.004(3) 0.002(2) C3_6 0.053(2) 0.0269(18) 0.038(2) 0.0052(15) 0.0061(18) 0.0014(17) C4_6 0.061(3) 0.032(2) 0.057(4) 0.010(3) -0.001(3) -0.005(2) C5_6 0.040(3) 0.035(3) 0.043(4) -0.001(3) 0.011(3) -0.003(2) O1_61 0.044(4) 0.029(3) 0.033(3) 0.003(2) 0.010(3) -0.002(3) C2_61 0.055(4) 0.032(3) 0.040(3) 0.003(2) 0.004(3) -0.001(3) C3_61 0.084(3) 0.033(2) 0.038(2) 0.0059(17) 0.010(2) -0.002(2) C4_61 0.075(4) 0.030(2) 0.022(3) -0.002(2) 0.010(2) -0.008(2) C5_61 0.049(3) 0.030(3) 0.030(3) -0.004(2) 0.011(3) -0.007(2) O1_7 0.0300(18) 0.0269(18) 0.036(3) 0.0062(17) 0.0106(17) -0.0022(16) C2_7 0.033(3) 0.024(2) 0.039(2) 0.006(2) 0.012(2) 0.002(2) C3_7 0.031(3) 0.027(3) 0.043(2) 0.0090(19) 0.007(2) 0.0074(18) C4_7 0.027(2) 0.026(3) 0.040(2) 0.005(2) 0.0074(17) 0.002(2) C5_7 0.034(2) 0.027(3) 0.038(3) 0.006(2) 0.0136(17) 0.004(2) O1_71 0.031(3) 0.025(3) 0.033(4) 0.001(3) 0.009(3) 0.004(3) C2_71 0.029(4) 0.030(4) 0.033(3) 0.002(3) 0.010(3) 0.009(3) C3_71 0.027(4) 0.026(4) 0.037(3) 0.008(3) 0.016(3) 0.002(3) C4_71 0.036(3) 0.025(5) 0.033(3) 0.006(4) 0.008(3) 0.010(3) C5_71 0.031(3) 0.028(4) 0.035(4) 0.004(3) 0.007(3) 0.000(3) O1_8 0.050(3) 0.074(3) 0.056(3) 0.003(3) -0.001(3) -0.012(3) C2_8 0.066(4) 0.079(4) 0.055(4) -0.010(4) 0.000(4) 0.000(4) C3_8 0.074(4) 0.077(4) 0.064(4) -0.010(4) 0.002(4) 0.007(4) C4_8 0.085(5) 0.086(5) 0.066(4) -0.002(4) -0.009(4) -0.012(4) C5_8 0.080(4) 0.093(4) 0.066(4) 0.003(4) -0.018(4) -0.018(4) O1_81 0.0351(13) 0.0650(16) 0.0423(16) -0.0133(15) 0.0107(14) -0.0028(11) C2_81 0.0440(18) 0.062(2) 0.044(2) -0.0035(17) 0.0136(16) 0.0054(16) C3_81 0.049(2) 0.079(2) 0.061(2) -0.0250(19) 0.0096(18) -0.0021(18) C4_81 0.047(2) 0.099(3) 0.060(2) -0.019(2) 0.0034(19) -0.011(2) C5_81 0.0406(18) 0.077(2) 0.070(2) -0.0208(19) 0.0054(17) -0.0010(17) O1_9 0.047(3) 0.068(3) 0.036(3) -0.012(3) 0.004(3) 0.011(3) C2_9 0.079(4) 0.097(4) 0.051(3) -0.012(3) -0.011(3) 0.026(3) C3_9 0.086(4) 0.100(4) 0.056(3) -0.004(3) 0.001(3) 0.044(4) C4_9 0.090(4) 0.092(4) 0.089(4) 0.016(4) 0.020(3) 0.016(3) C5_9 0.040(3) 0.069(3) 0.063(3) -0.002(3) 0.014(2) 0.002(2) O1_91 0.051(3) 0.081(3) 0.041(3) -0.007(3) 0.005(2) 0.027(3) C2_91 0.060(3) 0.086(3) 0.044(2) -0.002(2) 0.007(2) 0.016(2) C3_91 0.064(3) 0.079(3) 0.053(2) 0.001(2) 0.008(3) 0.019(3) C4_91 0.111(4) 0.101(3) 0.064(3) -0.013(3) 0.010(3) 0.056(3) C5_91 0.081(3) 0.078(3) 0.055(2) -0.014(2) 0.017(2) 0.032(2) O1_10 0.031(3) 0.044(5) 0.034(4) -0.003(3) 0.011(3) 0.001(3) C2_10 0.042(4) 0.043(4) 0.033(5) 0.000(4) 0.004(4) 0.000(4) C3_10 0.044(5) 0.036(4) 0.035(4) 0.000(4) 0.009(4) 0.005(4) C4_10 0.041(4) 0.039(4) 0.047(4) 0.001(4) 0.005(4) -0.001(4) C5_10 0.032(4) 0.047(4) 0.040(4) 0.005(4) 0.011(3) -0.003(4) O1_110 0.0347(13) 0.042(2) 0.0308(17) -0.0031(12) 0.0113(11) -0.0006(11) C2_110 0.039(2) 0.0380(15) 0.033(2) 0.0056(19) 0.0159(19) 0.0078(16) C3_110 0.048(3) 0.0289(14) 0.035(2) 0.0005(18) 0.0070(18) 0.0020(18) C4_110 0.0370(19) 0.0386(19) 0.0379(18) 0.0039(17) 0.0049(15) 0.0022(17) C5_110 0.0340(15) 0.052(2) 0.0402(16) -0.0003(17) 0.0105(12) -0.0087(16) O1_11 0.028(2) 0.053(2) 0.046(3) -0.0030(18) 0.0117(16) 0.0023(17) C2_11 0.046(2) 0.053(2) 0.057(4) -0.004(2) 0.014(2) 0.006(2) C3_11 0.054(2) 0.072(2) 0.065(3) -0.012(2) 0.012(2) 0.0236(19) C4_11 0.033(2) 0.082(4) 0.055(3) -0.001(3) 0.004(2) 0.017(2) C5_11 0.032(3) 0.062(3) 0.044(2) -0.004(2) 0.012(2) 0.004(2) O1_111 0.027(3) 0.055(3) 0.048(5) -0.004(3) 0.011(3) 0.012(3) C2_111 0.049(4) 0.057(4) 0.051(4) -0.001(4) 0.007(3) 0.013(3) C3_111 0.050(3) 0.077(4) 0.063(4) 0.010(4) 0.009(3) 0.023(3) C4_111 0.046(4) 0.079(5) 0.057(4) 0.001(4) -0.002(3) 0.027(4) C5_111 0.025(4) 0.071(4) 0.043(3) 0.003(4) 0.013(3) 0.011(4) O1_12 0.0364(15) 0.037(2) 0.0317(15) -0.0053(12) 0.0083(12) 0.0024(13) C2_12 0.071(2) 0.044(2) 0.0424(17) -0.0029(16) 0.0279(16) 0.0048(17) C3_12 0.105(4) 0.046(3) 0.0367(19) 0.0019(18) 0.026(2) 0.014(3) C4_12 0.071(3) 0.066(3) 0.043(2) -0.002(2) -0.011(2) -0.009(3) C5_12 0.0452(18) 0.058(2) 0.0460(18) -0.0027(17) -0.0036(15) -0.0008(17) O1_112 0.054(4) 0.050(4) 0.036(3) -0.007(3) 0.005(3) 0.007(3) C2_112 0.077(4) 0.059(4) 0.042(3) -0.013(3) 0.018(3) 0.009(3) C3_112 0.077(4) 0.043(4) 0.037(3) -0.005(3) 0.023(3) -0.003(3) C4_112 0.053(4) 0.043(4) 0.039(3) -0.007(3) 0.018(3) 0.009(3) C5_112 0.044(3) 0.037(3) 0.043(3) 0.002(3) -0.001(3) -0.006(3) O1_13 0.047(2) 0.0369(17) 0.039(3) -0.0046(16) 0.0085(19) -0.0008(16) C2_13 0.051(2) 0.0391(19) 0.0394(19) 0.0024(16) 0.0099(17) 0.0107(17) C3_13 0.088(3) 0.044(2) 0.054(3) -0.006(2) -0.007(3) 0.010(2) C4_13 0.087(3) 0.054(2) 0.056(3) -0.009(3) -0.009(3) 0.010(2) C5_13 0.069(3) 0.046(2) 0.048(2) -0.0042(18) 0.002(2) -0.001(2) O1_113 0.055(3) 0.043(2) 0.043(3) -0.001(2) 0.018(2) -0.005(2) C2_113 0.059(3) 0.048(3) 0.044(3) 0.004(2) 0.018(2) -0.003(2) C3_113 0.075(3) 0.050(3) 0.047(3) 0.002(2) 0.007(3) -0.007(3) C4_113 0.082(3) 0.047(3) 0.044(3) 0.000(3) 0.004(3) 0.008(3) C5_113 0.063(3) 0.039(2) 0.052(3) -0.012(2) 0.017(3) -0.008(3) O1_213 0.058(4) 0.042(4) 0.046(4) -0.003(4) 0.014(4) -0.002(4) C2_213 0.064(4) 0.042(3) 0.048(3) -0.003(3) 0.008(3) 0.002(3) C3_213 0.073(4) 0.046(3) 0.051(4) -0.002(4) 0.002(4) 0.003(4) C4_213 0.074(4) 0.052(4) 0.052(4) 0.000(4) 0.004(4) -0.003(4) C5_213 0.065(4) 0.050(4) 0.052(4) -0.003(4) 0.012(4) -0.003(4) O1_14 0.040(3) 0.031(5) 0.046(3) 0.001(4) 0.017(2) -0.005(4) C2_14 0.042(4) 0.032(4) 0.044(3) -0.007(3) 0.009(4) -0.006(4) C3_14 0.053(4) 0.032(4) 0.045(4) -0.005(3) 0.000(3) -0.016(3) C4_14 0.049(3) 0.031(5) 0.038(3) -0.007(4) 0.015(3) -0.007(3) C5_14 0.048(3) 0.029(5) 0.040(3) 0.001(3) 0.014(3) 0.002(4) O1_114 0.040(2) 0.021(3) 0.0390(18) -0.001(2) 0.0129(15) -0.003(2) C2_114 0.046(3) 0.033(3) 0.045(3) 0.000(2) 0.007(2) -0.019(2) C3_114 0.063(4) 0.026(3) 0.046(3) -0.004(2) -0.001(3) -0.010(2) C4_114 0.064(3) 0.026(3) 0.042(2) -0.002(2) 0.010(2) 0.004(3) C5_114 0.049(2) 0.030(4) 0.042(3) -0.002(3) 0.021(2) -0.001(3) O1_15 0.036(3) 0.047(3) 0.030(2) 0.004(2) 0.010(2) 0.006(3) C2_15 0.052(3) 0.062(3) 0.037(2) 0.004(2) -0.001(2) 0.019(3) C3_15 0.047(3) 0.048(3) 0.038(2) 0.002(2) 0.002(2) 0.007(3) C4_15 0.047(3) 0.048(3) 0.029(2) 0.008(2) 0.007(2) 0.000(3) C5_15 0.045(2) 0.051(2) 0.034(2) 0.002(2) 0.0113(19) -0.001(2) O1_115 0.038(3) 0.047(3) 0.030(3) 0.007(3) 0.010(2) 0.002(3) C2_115 0.044(3) 0.045(3) 0.037(3) -0.004(2) 0.006(2) 0.006(2) C3_115 0.048(4) 0.043(3) 0.034(3) 0.002(2) 0.003(3) 0.005(3) C4_115 0.060(3) 0.046(3) 0.036(3) 0.006(2) 0.016(3) 0.001(3) C5_115 0.045(3) 0.047(3) 0.036(3) 0.011(2) 0.016(2) -0.003(2) O1_215 0.038(3) 0.049(4) 0.032(3) 0.008(3) 0.010(3) 0.000(4) C2_215 0.041(4) 0.048(4) 0.030(4) 0.001(4) 0.003(3) 0.004(4) C3_215 0.049(4) 0.048(4) 0.036(4) 0.003(3) 0.002(4) 0.009(4) C4_215 0.046(4) 0.049(3) 0.034(3) 0.009(3) 0.008(3) 0.001(4) C5_215 0.051(3) 0.055(3) 0.037(3) 0.009(3) 0.009(3) -0.001(3) O1_16 0.037(3) 0.0293(19) 0.046(4) -0.001(2) -0.001(2) -0.0014(17) C2_16 0.045(3) 0.036(2) 0.048(4) 0.001(3) -0.005(3) 0.008(2) C3_16 0.043(3) 0.028(3) 0.037(4) 0.005(3) 0.008(3) -0.004(2) C4_16 0.039(3) 0.029(4) 0.033(3) 0.008(3) 0.006(2) 0.004(3) C5_16 0.035(3) 0.032(4) 0.034(3) 0.007(3) 0.005(2) -0.002(3) O1_116 0.037(2) 0.0407(19) 0.042(3) 0.005(2) -0.001(2) 0.0013(16) C2_116 0.045(2) 0.042(2) 0.046(3) 0.008(3) 0.004(2) 0.0066(18) C3_116 0.045(3) 0.034(3) 0.040(4) 0.006(2) 0.015(2) 0.007(2) C4_116 0.037(2) 0.031(4) 0.032(2) 0.003(3) 0.009(2) -0.006(2) C5_116 0.042(3) 0.032(3) 0.033(3) 0.008(2) 0.003(2) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 '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' Cr Cr -0.1635 2.4439 '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 1 0 1 0.1270 0 0 -1 0.1641 0 0 1 0.1222 1 -1 1 0.1252 1 -1 0 0.1160 1 0 -1 0.1555 -1 0 1 0.1071 -1 -1 1 0.0988 1 1 -1 0.1173 0 -1 0 0.1063 0 1 0 0.1206 1 -1 -1 0.1088 -1 -1 0 0.0967 1 1 0 0.1149 -1 1 1 0.1106 0 1 1 0.1091 -1 -1 -1 0.0983 -1 0 0 0.0351 1 0 0 0.1247 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1_71 Li1_1 O1_61 111.6(9) . . ? O1_71 Li1_1 O1_51 112.9(10) . . ? O1_61 Li1_1 O1_51 105.8(8) . . ? O1_71 Li1_1 O1_1 115.3(9) . . ? O1_61 Li1_1 O1_1 105.2(8) . . ? O1_51 Li1_1 O1_1 105.2(4) . . ? O1_1 Li1_1 O1_7 119.1(5) . . ? O1_1 Li1_1 O1_5 107.4(5) . . ? O1_7 Li1_1 O1_5 104.5(8) . . ? O1_1 Li1_1 O1_6 106.8(7) . . ? O1_7 Li1_1 O1_6 108.7(7) . . ? O1_5 Li1_1 O1_6 110.3(10) . . ? O1_10 Li2_1 O1_9 115.0(7) . . ? O1_10 Li2_1 O1_8 120.5(8) . . ? O1_9 Li2_1 O1_8 103.6(6) . . ? O1_10 Li2_1 O6_1 108.7(6) . . ? O1_9 Li2_1 O6_1 111.3(6) . . ? O1_8 Li2_1 O6_1 96.2(3) . . ? O6_1 Li2_1 O1_91 108.1(5) . . ? O6_1 Li2_1 O1_81 110.1(2) . . ? O1_91 Li2_1 O1_81 110.3(5) . . ? O6_1 Li2_1 O1_110 109.2(2) . . ? O1_91 Li2_1 O1_110 108.7(4) . . ? O1_81 Li2_1 O1_110 110.3(3) . . ? C1_1 Cr1_1 C3_1 87.51(8) . . ? C1_1 Cr1_1 C2_1 91.42(8) . . ? C3_1 Cr1_1 C2_1 87.80(8) . . ? C1_1 Cr1_1 C16_3 111.86(7) . . ? C3_1 Cr1_1 C16_3 93.15(7) . . ? C2_1 Cr1_1 C16_3 156.72(7) . . ? C1_1 Cr1_1 C11_3 148.93(7) . . ? C3_1 Cr1_1 C11_3 90.54(7) . . ? C2_1 Cr1_1 C11_3 119.50(7) . . ? C16_3 Cr1_1 C11_3 37.28(5) . . ? C1_1 Cr1_1 C5_3 91.30(7) . . ? C3_1 Cr1_1 C5_3 160.00(7) . . ? C2_1 Cr1_1 C5_3 112.19(7) . . ? C16_3 Cr1_1 C5_3 68.80(6) . . ? C11_3 Cr1_1 C5_3 80.25(6) . . ? C1_1 Cr1_1 C10_3 119.34(7) . . ? C3_1 Cr1_1 C10_3 152.94(7) . . ? C2_1 Cr1_1 C10_3 88.25(7) . . ? C16_3 Cr1_1 C10_3 80.37(6) . . ? C11_3 Cr1_1 C10_3 68.39(6) . . ? C5_3 Cr1_1 C10_3 35.84(5) . . ? C1_1 Cr1_1 B1_3 85.63(7) . . ? C3_1 Cr1_1 B1_3 121.52(7) . . ? C2_1 Cr1_1 B1_3 150.28(7) . . ? C16_3 Cr1_1 B1_3 38.99(6) . . ? C11_3 Cr1_1 B1_3 69.12(6) . . ? C5_3 Cr1_1 B1_3 38.54(6) . . ? C10_3 Cr1_1 B1_3 67.90(6) . . ? C1_1 Cr1_1 B2_3 157.54(7) . . ? C3_1 Cr1_1 B2_3 114.95(7) . . ? C2_1 Cr1_1 B2_3 89.84(7) . . ? C16_3 Cr1_1 B2_3 68.68(6) . . ? C11_3 Cr1_1 B2_3 38.41(6) . . ? C5_3 Cr1_1 B2_3 67.56(6) . . ? C10_3 Cr1_1 B2_3 38.28(6) . . ? B1_3 Cr1_1 B2_3 82.24(6) . . ? C6_1 Cr2_1 C4_1 86.78(8) . . ? C6_1 Cr2_1 C5_1 87.24(9) . . ? C4_1 Cr2_1 C5_1 90.63(9) . . ? C6_1 Cr2_1 C16_3 94.56(7) . . ? C4_1 Cr2_1 C16_3 113.92(7) . . ? C5_1 Cr2_1 C16_3 155.44(8) . . ? C6_1 Cr2_1 C11_3 92.10(7) . . ? C4_1 Cr2_1 C11_3 151.04(7) . . ? C5_1 Cr2_1 C11_3 118.25(8) . . ? C16_3 Cr2_1 C11_3 37.28(5) . . ? C6_1 Cr2_1 B1_3 121.98(8) . . ? C4_1 Cr2_1 B1_3 86.86(8) . . ? C5_1 Cr2_1 B1_3 150.42(8) . . ? C16_3 Cr2_1 B1_3 38.91(6) . . ? C11_3 Cr2_1 B1_3 69.27(6) . . ? C6_1 Cr2_1 B2_3 116.32(8) . . ? C4_1 Cr2_1 B2_3 156.77(7) . . ? C5_1 Cr2_1 B2_3 88.24(8) . . ? C16_3 Cr2_1 B2_3 68.99(6) . . ? C11_3 Cr2_1 B2_3 38.76(6) . . ? B1_3 Cr2_1 B2_3 82.80(6) . . ? C6_1 Cr2_1 C5_3 160.34(8) . . ? C4_1 Cr2_1 C5_3 91.45(7) . . ? C5_1 Cr2_1 C5_3 112.37(7) . . ? C16_3 Cr2_1 C5_3 68.30(6) . . ? C11_3 Cr2_1 C5_3 80.06(6) . . ? B1_3 Cr2_1 C5_3 38.37(6) . . ? B2_3 Cr2_1 C5_3 67.70(6) . . ? C6_1 Cr2_1 C10_3 154.39(8) . . ? C4_1 Cr2_1 C10_3 118.46(7) . . ? C5_1 Cr2_1 C10_3 88.17(7) . . ? C16_3 Cr2_1 C10_3 79.66(6) . . ? C11_3 Cr2_1 C10_3 68.14(6) . . ? B1_3 Cr2_1 C10_3 67.50(6) . . ? B2_3 Cr2_1 C10_3 38.32(6) . . ? C5_3 Cr2_1 C10_3 35.50(5) . . ? C1_1 O1_1 Li1_1 144.77(16) . . ? O1_1 C1_1 Cr1_1 178.00(15) . . ? O2_1 C2_1 Cr1_1 179.00(19) . . ? O3_1 C3_1 Cr1_1 178.17(17) . . ? O4_1 C4_1 Cr2_1 177.99(17) . . ? O5_1 C5_1 Cr2_1 178.89(19) . . ? C6_1 O6_1 Li2_1 156.2(2) . . ? O6_1 C6_1 Cr2_1 177.73(18) . . ? O1_112 Li1_2 O1_113 108.7(6) . . ? O1_112 Li1_2 O2_2 105.1(5) . . ? O1_11 Li1_2 O2_2 124.3(5) . . ? O1_113 Li1_2 O2_2 107.5(3) . . ? O1_11 Li1_2 O1_12 103.0(5) . . ? O2_2 Li1_2 O1_12 102.2(2) . . ? O1_11 Li1_2 O1_13 118.0(4) . . ? O2_2 Li1_2 O1_13 103.7(2) . . ? O1_12 Li1_2 O1_13 102.3(3) . . ? O2_2 Li1_2 O1_213 107.2(8) . . ? O1_112 Li1_2 O1_111 102.5(10) . . ? O1_113 Li1_2 O1_111 103.5(7) . . ? O2_2 Li1_2 O1_111 128.5(8) . . ? O1_14 Li2_2 O6_2 109.2(7) . . ? O1_115 Li2_2 O6_2 109.2(4) . . ? O1_215 Li2_2 O6_2 101.1(5) . . ? O1_14 Li2_2 O1_16 107.1(9) . . ? O6_2 Li2_2 O1_16 109.9(4) . . ? O1_14 Li2_2 O1_15 112.4(10) . . ? O6_2 Li2_2 O1_15 105.8(3) . . ? O1_16 Li2_2 O1_15 112.4(6) . . ? O1_115 Li2_2 O1_116 98.0(7) . . ? O6_2 Li2_2 O1_116 120.8(4) . . ? O1_115 Li2_2 O1_114 114.3(9) . . ? O6_2 Li2_2 O1_114 106.2(4) . . ? O1_116 Li2_2 O1_114 108.6(5) . . ? C2_2 Cr1_2 C3_2 87.92(9) . . ? C2_2 Cr1_2 C1_2 88.18(8) . . ? C3_2 Cr1_2 C1_2 89.71(8) . . ? C2_2 Cr1_2 C10_4 91.44(7) . . ? C3_2 Cr1_2 C10_4 114.11(7) . . ? C1_2 Cr1_2 C10_4 156.16(7) . . ? C2_2 Cr1_2 C5_4 88.64(7) . . ? C3_2 Cr1_2 C5_4 151.28(7) . . ? C1_2 Cr1_2 C5_4 118.68(7) . . ? C10_4 Cr1_2 C5_4 37.50(6) . . ? C2_2 Cr1_2 B1_4 113.93(8) . . ? C3_2 Cr1_2 B1_4 158.09(8) . . ? C1_2 Cr1_2 B1_4 89.33(7) . . ? C10_4 Cr1_2 B1_4 69.08(6) . . ? C5_4 Cr1_2 B1_4 38.80(6) . . ? C2_2 Cr1_2 B2_4 120.13(7) . . ? C3_2 Cr1_2 B2_4 88.15(8) . . ? C1_2 Cr1_2 B2_4 151.48(8) . . ? C10_4 Cr1_2 B2_4 38.73(6) . . ? C5_4 Cr1_2 B2_4 69.16(6) . . ? B1_4 Cr1_2 B2_4 82.35(7) . . ? C2_2 Cr1_2 C16_4 151.93(7) . . ? C3_2 Cr1_2 C16_4 120.06(8) . . ? C1_2 Cr1_2 C16_4 89.68(7) . . ? C10_4 Cr1_2 C16_4 79.56(6) . . ? C5_4 Cr1_2 C16_4 68.03(6) . . ? B1_4 Cr1_2 C16_4 38.04(6) . . ? B2_4 Cr1_2 C16_4 67.13(6) . . ? C2_2 Cr1_2 C11_4 158.00(7) . . ? C3_2 Cr1_2 C11_4 93.42(8) . . ? C1_2 Cr1_2 C11_4 113.77(7) . . ? C10_4 Cr1_2 C11_4 67.97(6) . . ? C5_4 Cr1_2 C11_4 79.68(6) . . ? B1_4 Cr1_2 C11_4 67.09(6) . . ? B2_4 Cr1_2 C11_4 38.11(6) . . ? C16_4 Cr1_2 C11_4 35.21(5) . . ? C6_2 Cr2_2 C4_22 83.2(2) . . ? C6_2 Cr2_2 C5_2 86.66(9) . . ? C4_22 Cr2_2 C5_2 89.9(4) . . ? C6_2 Cr2_2 C4_21 98.1(2) . . ? C5_2 Cr2_2 C4_21 86.2(4) . . ? C6_2 Cr2_2 C10_4 117.14(9) . . ? C4_22 Cr2_2 C10_4 159.7(2) . . ? C5_2 Cr2_2 C10_4 91.78(7) . . ? C4_21 Cr2_2 C10_4 144.59(19) . . ? C6_2 Cr2_2 C5_4 154.58(9) . . ? C4_22 Cr2_2 C5_4 122.2(2) . . ? C5_2 Cr2_2 C5_4 92.01(8) . . ? C4_21 Cr2_2 C5_4 107.2(2) . . ? C10_4 Cr2_2 C5_4 37.48(5) . . ? C6_2 Cr2_2 C11_4 90.72(8) . . ? C4_22 Cr2_2 C11_4 113.1(4) . . ? C5_2 Cr2_2 C11_4 156.34(7) . . ? C4_21 Cr2_2 C11_4 117.4(4) . . ? C10_4 Cr2_2 C11_4 68.58(6) . . ? C5_4 Cr2_2 C11_4 80.42(6) . . ? C6_2 Cr2_2 C16_4 116.17(8) . . ? C4_22 Cr2_2 C16_4 90.5(4) . . ? C5_2 Cr2_2 C16_4 157.04(8) . . ? C4_21 Cr2_2 C16_4 88.1(3) . . ? C10_4 Cr2_2 C16_4 80.19(6) . . ? C5_4 Cr2_2 C16_4 68.55(6) . . ? C11_4 Cr2_2 C16_4 35.72(6) . . ? C6_2 Cr2_2 B2_4 89.15(9) . . ? C4_22 Cr2_2 B2_4 150.6(4) . . ? C5_2 Cr2_2 B2_4 117.98(8) . . ? C4_21 Cr2_2 B2_4 155.2(4) . . ? C10_4 Cr2_2 B2_4 38.71(6) . . ? C5_4 Cr2_2 B2_4 69.11(6) . . ? C11_4 Cr2_2 B2_4 38.40(6) . . ? C16_4 Cr2_2 B2_4 67.60(6) . . ? C6_2 Cr2_2 B1_4 154.28(8) . . ? C4_22 Cr2_2 B1_4 92.5(3) . . ? C5_2 Cr2_2 B1_4 118.77(8) . . ? C4_21 Cr2_2 B1_4 81.1(3) . . ? C10_4 Cr2_2 B1_4 69.02(6) . . ? C5_4 Cr2_2 B1_4 38.77(6) . . ? C11_4 Cr2_2 B1_4 67.64(6) . . ? C16_4 Cr2_2 B1_4 38.28(6) . . ? B2_4 Cr2_2 B1_4 82.27(7) . . ? O1_2 C1_2 Cr1_2 178.16(17) . . ? C2_2 O2_2 Li1_2 146.92(17) . . ? O2_2 C2_2 Cr1_2 178.83(17) . . ? O3_2 C3_2 Cr1_2 177.01(19) . . ? O4_21 C4_21 Cr2_2 177.0(10) . . ? O4_22 C4_22 Cr2_2 177.8(7) . . ? O5_2 C5_2 Cr2_2 178.59(19) . . ? C6_2 O6_2 Li2_2 147.27(19) . . ? O6_2 C6_2 Cr2_2 179.0(2) . . ? C16_3 B1_3 C5_3 114.82(14) . . ? C16_3 B1_3 C3_3 123.61(15) . . ? C5_3 B1_3 C3_3 121.56(15) . . ? C16_3 B1_3 Cr1_1 67.69(9) . . ? C5_3 B1_3 Cr1_1 70.35(9) . . ? C3_3 B1_3 Cr1_1 130.94(12) . . ? C16_3 B1_3 Cr2_1 68.06(9) . . ? C5_3 B1_3 Cr2_1 71.07(9) . . ? C3_3 B1_3 Cr2_1 131.17(12) . . ? Cr1_1 B1_3 Cr2_1 97.87(7) . . ? C11_3 B2_3 C10_3 114.99(14) . . ? C11_3 B2_3 C4_3 124.52(15) . . ? C10_3 B2_3 C4_3 120.49(14) . . ? C11_3 B2_3 Cr2_1 68.07(9) . . ? C10_3 B2_3 Cr2_1 71.30(9) . . ? C4_3 B2_3 Cr2_1 130.80(12) . . ? C11_3 B2_3 Cr1_1 67.64(9) . . ? C10_3 B2_3 Cr1_1 69.54(9) . . ? C4_3 B2_3 Cr1_1 132.28(12) . . ? Cr2_1 B2_3 Cr1_1 96.92(7) . . ? B1_3 C3_3 H3A_3 109.5 . . ? B1_3 C3_3 H3B_3 109.5 . . ? H3A_3 C3_3 H3B_3 109.5 . . ? B1_3 C3_3 H3C_3 109.5 . . ? H3A_3 C3_3 H3C_3 109.5 . . ? H3B_3 C3_3 H3C_3 109.5 . . ? B2_3 C4_3 H4A_3 109.5 . . ? B2_3 C4_3 H4B_3 109.5 . . ? H4A_3 C4_3 H4B_3 109.5 . . ? B2_3 C4_3 H4C_3 109.5 . . ? H4A_3 C4_3 H4C_3 109.5 . . ? H4B_3 C4_3 H4C_3 109.5 . . ? C10_3 C5_3 C6_3 116.91(14) . . ? C10_3 C5_3 B1_3 122.58(14) . . ? C6_3 C5_3 B1_3 120.51(14) . . ? C10_3 C5_3 Cr1_1 72.24(9) . . ? C6_3 C5_3 Cr1_1 130.30(11) . . ? B1_3 C5_3 Cr1_1 71.11(9) . . ? C10_3 C5_3 Cr2_1 72.59(9) . . ? C6_3 C5_3 Cr2_1 131.73(11) . . ? B1_3 C5_3 Cr2_1 70.57(9) . . ? Cr1_1 C5_3 Cr2_1 97.97(6) . . ? C7_3 C6_3 C5_3 124.04(15) . . ? C7_3 C6_3 H6_3 118.0 . . ? C5_3 C6_3 H6_3 118.0 . . ? C6_3 C7_3 C8_3 118.77(15) . . ? C6_3 C7_3 C17_3 120.88(15) . . ? C8_3 C7_3 C17_3 120.34(15) . . ? C9_3 C8_3 C7_3 119.34(15) . . ? C9_3 C8_3 C18_3 120.78(16) . . ? C7_3 C8_3 C18_3 119.88(15) . . ? C8_3 C9_3 C10_3 123.68(15) . . ? C8_3 C9_3 H9_3 118.2 . . ? C10_3 C9_3 H9_3 118.2 . . ? C9_3 C10_3 C5_3 117.26(14) . . ? C9_3 C10_3 B2_3 120.02(14) . . ? C5_3 C10_3 B2_3 122.72(14) . . ? C9_3 C10_3 Cr1_1 130.31(11) . . ? C5_3 C10_3 Cr1_1 71.93(9) . . ? B2_3 C10_3 Cr1_1 72.18(9) . . ? C9_3 C10_3 Cr2_1 132.08(11) . . ? C5_3 C10_3 Cr2_1 71.91(9) . . ? B2_3 C10_3 Cr2_1 70.38(9) . . ? Cr1_1 C10_3 Cr2_1 97.60(6) . . ? C12_3 C11_3 C16_3 116.44(14) . . ? C12_3 C11_3 B2_3 121.30(14) . . ? C16_3 C11_3 B2_3 122.25(14) . . ? C12_3 C11_3 Cr2_1 130.20(12) . . ? C16_3 C11_3 Cr2_1 71.31(9) . . ? B2_3 C11_3 Cr2_1 73.18(9) . . ? C12_3 C11_3 Cr1_1 127.86(12) . . ? C16_3 C11_3 Cr1_1 70.55(9) . . ? B2_3 C11_3 Cr1_1 73.94(9) . . ? Cr2_1 C11_3 Cr1_1 101.63(6) . . ? C13_3 C12_3 C11_3 124.00(15) . . ? C13_3 C12_3 H12_3 118.0 . . ? C11_3 C12_3 H12_3 118.0 . . ? C12_3 C13_3 C14_3 119.41(16) . . ? C12_3 C13_3 C20_3 121.55(16) . . ? C14_3 C13_3 C20_3 119.01(15) . . ? C15_3 C14_3 C13_3 119.01(15) . . ? C15_3 C14_3 C19_3 121.09(16) . . ? C13_3 C14_3 C19_3 119.89(15) . . ? C14_3 C15_3 C16_3 123.97(15) . . ? C14_3 C15_3 H15_3 118.0 . . ? C16_3 C15_3 H15_3 118.0 . . ? C15_3 C16_3 C11_3 117.12(14) . . ? C15_3 C16_3 B1_3 120.26(14) . . ? C11_3 C16_3 B1_3 122.61(14) . . ? C15_3 C16_3 Cr1_1 127.11(11) . . ? C11_3 C16_3 Cr1_1 72.18(9) . . ? B1_3 C16_3 Cr1_1 73.32(9) . . ? C15_3 C16_3 Cr2_1 130.44(11) . . ? C11_3 C16_3 Cr2_1 71.41(9) . . ? B1_3 C16_3 Cr2_1 73.04(9) . . ? Cr1_1 C16_3 Cr2_1 102.35(6) . . ? C7_3 C17_3 H17A_3 109.5 . . ? C7_3 C17_3 H17B_3 109.5 . . ? H17A_3 C17_3 H17B_3 109.5 . . ? C7_3 C17_3 H17C_3 109.5 . . ? H17A_3 C17_3 H17C_3 109.5 . . ? H17B_3 C17_3 H17C_3 109.5 . . ? C8_3 C18_3 H18A_3 109.5 . . ? C8_3 C18_3 H18B_3 109.5 . . ? H18A_3 C18_3 H18B_3 109.5 . . ? C8_3 C18_3 H18C_3 109.5 . . ? H18A_3 C18_3 H18C_3 109.5 . . ? H18B_3 C18_3 H18C_3 109.5 . . ? C14_3 C19_3 H19A_3 109.5 . . ? C14_3 C19_3 H19B_3 109.5 . . ? H19A_3 C19_3 H19B_3 109.5 . . ? C14_3 C19_3 H19C_3 109.5 . . ? H19A_3 C19_3 H19C_3 109.5 . . ? H19B_3 C19_3 H19C_3 109.5 . . ? C13_3 C20_3 H20A_3 109.5 . . ? C13_3 C20_3 H20B_3 109.5 . . ? H20A_3 C20_3 H20B_3 109.5 . . ? C13_3 C20_3 H20C_3 109.5 . . ? H20A_3 C20_3 H20C_3 109.5 . . ? H20B_3 C20_3 H20C_3 109.5 . . ? C5_4 B1_4 C16_4 115.15(14) . . ? C5_4 B1_4 C3_4 124.00(15) . . ? C16_4 B1_4 C3_4 120.84(15) . . ? C5_4 B1_4 Cr1_2 67.64(9) . . ? C16_4 B1_4 Cr1_2 71.65(9) . . ? C3_4 B1_4 Cr1_2 131.31(13) . . ? C5_4 B1_4 Cr2_2 67.62(9) . . ? C16_4 B1_4 Cr2_2 70.38(9) . . ? C3_4 B1_4 Cr2_2 131.13(13) . . ? Cr1_2 B1_4 Cr2_2 97.54(7) . . ? C10_4 B2_4 C11_4 115.02(14) . . ? C10_4 B2_4 C4_4 124.03(15) . . ? C11_4 B2_4 C4_4 120.94(16) . . ? C10_4 B2_4 Cr1_2 67.53(9) . . ? C11_4 B2_4 Cr1_2 71.78(9) . . ? C4_4 B2_4 Cr1_2 131.55(13) . . ? C10_4 B2_4 Cr2_2 67.53(9) . . ? C11_4 B2_4 Cr2_2 70.32(10) . . ? C4_4 B2_4 Cr2_2 130.86(13) . . ? Cr1_2 B2_4 Cr2_2 97.55(7) . . ? B1_4 C3_4 H3A_4 109.5 . . ? B1_4 C3_4 H3B_4 109.5 . . ? H3A_4 C3_4 H3B_4 109.5 . . ? B1_4 C3_4 H3C_4 109.5 . . ? H3A_4 C3_4 H3C_4 109.5 . . ? H3B_4 C3_4 H3C_4 109.5 . . ? B2_4 C4_4 H4A_4 109.5 . . ? B2_4 C4_4 H4B_4 109.5 . . ? H4A_4 C4_4 H4B_4 109.5 . . ? B2_4 C4_4 H4C_4 109.5 . . ? H4A_4 C4_4 H4C_4 109.5 . . ? H4B_4 C4_4 H4C_4 109.5 . . ? C6_4 C5_4 C10_4 116.66(14) . . ? C6_4 C5_4 B1_4 121.34(14) . . ? C10_4 C5_4 B1_4 122.00(15) . . ? C6_4 C5_4 Cr1_2 128.23(12) . . ? C10_4 C5_4 Cr1_2 71.11(9) . . ? B1_4 C5_4 Cr1_2 73.56(10) . . ? C6_4 C5_4 Cr2_2 128.95(12) . . ? C10_4 C5_4 Cr2_2 71.11(9) . . ? B1_4 C5_4 Cr2_2 73.62(10) . . ? Cr1_2 C5_4 Cr2_2 102.54(7) . . ? C7_4 C6_4 C5_4 124.12(15) . . ? C7_4 C6_4 H6_4 117.9 . . ? C5_4 C6_4 H6_4 117.9 . . ? C6_4 C7_4 C8_4 119.12(15) . . ? C6_4 C7_4 C17_4 121.55(16) . . ? C8_4 C7_4 C17_4 119.31(15) . . ? C9_4 C8_4 C7_4 119.26(15) . . ? C9_4 C8_4 C18_4 120.89(15) . . ? C7_4 C8_4 C18_4 119.85(15) . . ? C8_4 C9_4 C10_4 124.04(15) . . ? C8_4 C9_4 H9_4 118.0 . . ? C10_4 C9_4 H9_4 118.0 . . ? C9_4 C10_4 C5_4 116.78(14) . . ? C9_4 C10_4 B2_4 120.60(14) . . ? C5_4 C10_4 B2_4 122.60(14) . . ? C9_4 C10_4 Cr1_2 127.47(12) . . ? C5_4 C10_4 Cr1_2 71.39(9) . . ? B2_4 C10_4 Cr1_2 73.73(10) . . ? C9_4 C10_4 Cr2_2 129.53(12) . . ? C5_4 C10_4 Cr2_2 71.40(9) . . ? B2_4 C10_4 Cr2_2 73.76(10) . . ? Cr1_2 C10_4 Cr2_2 102.78(6) . . ? C12_4 C11_4 C16_4 117.33(15) . . ? C12_4 C11_4 B2_4 120.25(15) . . ? C16_4 C11_4 B2_4 122.41(15) . . ? C12_4 C11_4 Cr2_2 129.25(12) . . ? C16_4 C11_4 Cr2_2 72.17(10) . . ? B2_4 C11_4 Cr2_2 71.27(10) . . ? C12_4 C11_4 Cr1_2 133.48(12) . . ? C16_4 C11_4 Cr1_2 72.22(9) . . ? B2_4 C11_4 Cr1_2 70.11(9) . . ? Cr2_2 C11_4 Cr1_2 97.27(6) . . ? C13_4 C12_4 C11_4 123.92(16) . . ? C13_4 C12_4 H12_4 118.0 . . ? C11_4 C12_4 H12_4 118.0 . . ? C12_4 C13_4 C14_4 118.74(16) . . ? C12_4 C13_4 C20_4 121.15(16) . . ? C14_4 C13_4 C20_4 120.10(15) . . ? C15_4 C14_4 C13_4 119.39(15) . . ? C15_4 C14_4 C19_4 120.94(16) . . ? C13_4 C14_4 C19_4 119.66(16) . . ? C14_4 C15_4 C16_4 123.70(16) . . ? C14_4 C15_4 H15_4 118.1 . . ? C16_4 C15_4 H15_4 118.1 . . ? C11_4 C16_4 C15_4 116.88(15) . . ? C11_4 C16_4 B1_4 122.80(14) . . ? C15_4 C16_4 B1_4 120.31(14) . . ? C11_4 C16_4 Cr2_2 72.11(9) . . ? C15_4 C16_4 Cr2_2 130.52(12) . . ? B1_4 C16_4 Cr2_2 71.33(9) . . ? C11_4 C16_4 Cr1_2 72.58(9) . . ? C15_4 C16_4 Cr1_2 132.10(12) . . ? B1_4 C16_4 Cr1_2 70.30(9) . . ? Cr2_2 C16_4 Cr1_2 97.38(6) . . ? C7_4 C17_4 H17A_4 109.5 . . ? C7_4 C17_4 H17B_4 109.5 . . ? H17A_4 C17_4 H17B_4 109.5 . . ? C7_4 C17_4 H17C_4 109.5 . . ? H17A_4 C17_4 H17C_4 109.5 . . ? H17B_4 C17_4 H17C_4 109.5 . . ? C8_4 C18_4 H18A_4 109.5 . . ? C8_4 C18_4 H18B_4 109.5 . . ? H18A_4 C18_4 H18B_4 109.5 . . ? C8_4 C18_4 H18C_4 109.5 . . ? H18A_4 C18_4 H18C_4 109.5 . . ? H18B_4 C18_4 H18C_4 109.5 . . ? C14_4 C19_4 H19A_4 109.5 . . ? C14_4 C19_4 H19B_4 109.5 . . ? H19A_4 C19_4 H19B_4 109.5 . . ? C14_4 C19_4 H19C_4 109.5 . . ? H19A_4 C19_4 H19C_4 109.5 . . ? H19B_4 C19_4 H19C_4 109.5 . . ? C13_4 C20_4 H20A_4 109.5 . . ? C13_4 C20_4 H20B_4 109.5 . . ? H20A_4 C20_4 H20B_4 109.5 . . ? C13_4 C20_4 H20C_4 109.5 . . ? H20A_4 C20_4 H20C_4 109.5 . . ? H20B_4 C20_4 H20C_4 109.5 . . ? C5_5 O1_5 C2_5 110.5(10) . . ? C5_5 O1_5 Li1_1 131.2(11) . . ? C2_5 O1_5 Li1_1 115.0(11) . . ? O1_5 C2_5 C3_5 105.9(9) . . ? O1_5 C2_5 H2A_5 110.5 . . ? C3_5 C2_5 H2A_5 110.5 . . ? O1_5 C2_5 H2B_5 110.5 . . ? C3_5 C2_5 H2B_5 110.5 . . ? H2A_5 C2_5 H2B_5 108.7 . . ? C2_5 C3_5 C4_5 106.3(9) . . ? C2_5 C3_5 H3A_5 110.5 . . ? C4_5 C3_5 H3A_5 110.5 . . ? C2_5 C3_5 H3B_5 110.5 . . ? C4_5 C3_5 H3B_5 110.5 . . ? H3A_5 C3_5 H3B_5 108.7 . . ? C5_5 C4_5 C3_5 104.2(8) . . ? C5_5 C4_5 H4A_5 110.9 . . ? C3_5 C4_5 H4A_5 110.9 . . ? C5_5 C4_5 H4B_5 110.9 . . ? C3_5 C4_5 H4B_5 110.9 . . ? H4A_5 C4_5 H4B_5 108.9 . . ? O1_5 C5_5 C4_5 108.0(9) . . ? O1_5 C5_5 H5A_5 110.1 . . ? C4_5 C5_5 H5A_5 110.1 . . ? O1_5 C5_5 H5B_5 110.1 . . ? C4_5 C5_5 H5B_5 110.1 . . ? H5A_5 C5_5 H5B_5 108.4 . . ? C5_51 O1_51 C2_51 106.8(7) . . ? C5_51 O1_51 Li1_1 126.5(7) . . ? C2_51 O1_51 Li1_1 123.2(6) . . ? O1_51 C2_51 C3_51 108.1(6) . . ? O1_51 C2_51 H2A_51 110.1 . . ? C3_51 C2_51 H2A_51 110.1 . . ? O1_51 C2_51 H2B_51 110.1 . . ? C3_51 C2_51 H2B_51 110.1 . . ? H2A_51 C2_51 H2B_51 108.4 . . ? C2_51 C3_51 C4_51 104.2(5) . . ? C2_51 C3_51 H3A_51 110.9 . . ? C4_51 C3_51 H3A_51 110.9 . . ? C2_51 C3_51 H3B_51 110.9 . . ? C4_51 C3_51 H3B_51 110.9 . . ? H3A_51 C3_51 H3B_51 108.9 . . ? C3_51 C4_51 C5_51 104.8(5) . . ? C3_51 C4_51 H4A_51 110.8 . . ? C5_51 C4_51 H4A_51 110.8 . . ? C3_51 C4_51 H4B_51 110.8 . . ? C5_51 C4_51 H4B_51 110.8 . . ? H4A_51 C4_51 H4B_51 108.9 . . ? O1_51 C5_51 C4_51 103.5(6) . . ? O1_51 C5_51 H5A_51 111.1 . . ? C4_51 C5_51 H5A_51 111.1 . . ? O1_51 C5_51 H5B_51 111.1 . . ? C4_51 C5_51 H5B_51 111.1 . . ? H5A_51 C5_51 H5B_51 109.0 . . ? C2_6 O1_6 C5_6 106.1(8) . . ? C2_6 O1_6 Li1_1 125.2(11) . . ? C5_6 O1_6 Li1_1 113.8(10) . . ? O1_6 C2_6 C3_6 104.4(8) . . ? O1_6 C2_6 H2A_6 110.9 . . ? C3_6 C2_6 H2A_6 110.9 . . ? O1_6 C2_6 H2B_6 110.9 . . ? C3_6 C2_6 H2B_6 110.9 . . ? H2A_6 C2_6 H2B_6 108.9 . . ? C4_6 C3_6 C2_6 103.8(5) . . ? C4_6 C3_6 H3A_6 111.0 . . ? C2_6 C3_6 H3A_6 111.0 . . ? C4_6 C3_6 H3B_6 111.0 . . ? C2_6 C3_6 H3B_6 111.0 . . ? H3A_6 C3_6 H3B_6 109.0 . . ? C3_6 C4_6 C5_6 106.2(6) . . ? C3_6 C4_6 H4A_6 110.5 . . ? C5_6 C4_6 H4A_6 110.5 . . ? C3_6 C4_6 H4B_6 110.5 . . ? C5_6 C4_6 H4B_6 110.5 . . ? H4A_6 C4_6 H4B_6 108.7 . . ? O1_6 C5_6 C4_6 106.2(7) . . ? O1_6 C5_6 H5A_6 110.5 . . ? C4_6 C5_6 H5A_6 110.5 . . ? O1_6 C5_6 H5B_6 110.5 . . ? C4_6 C5_6 H5B_6 110.5 . . ? H5A_6 C5_6 H5B_6 108.7 . . ? C2_61 O1_61 C5_61 108.8(8) . . ? C2_61 O1_61 Li1_1 124.9(13) . . ? C5_61 O1_61 Li1_1 113.5(10) . . ? O1_61 C2_61 C3_61 107.3(7) . . ? O1_61 C2_61 H2A_61 110.3 . . ? C3_61 C2_61 H2A_61 110.3 . . ? O1_61 C2_61 H2B_61 110.3 . . ? C3_61 C2_61 H2B_61 110.3 . . ? H2A_61 C2_61 H2B_61 108.5 . . ? C2_61 C3_61 C4_61 103.9(6) . . ? C2_61 C3_61 H3A_61 111.0 . . ? C4_61 C3_61 H3A_61 111.0 . . ? C2_61 C3_61 H3B_61 111.0 . . ? C4_61 C3_61 H3B_61 111.0 . . ? H3A_61 C3_61 H3B_61 109.0 . . ? C5_61 C4_61 C3_61 101.6(5) . . ? C5_61 C4_61 H4A_61 111.5 . . ? C3_61 C4_61 H4A_61 111.5 . . ? C5_61 C4_61 H4B_61 111.5 . . ? C3_61 C4_61 H4B_61 111.5 . . ? H4A_61 C4_61 H4B_61 109.3 . . ? O1_61 C5_61 C4_61 104.3(7) . . ? O1_61 C5_61 H5A_61 110.9 . . ? C4_61 C5_61 H5A_61 110.9 . . ? O1_61 C5_61 H5B_61 110.9 . . ? C4_61 C5_61 H5B_61 110.9 . . ? H5A_61 C5_61 H5B_61 108.9 . . ? C5_7 O1_7 C2_7 110.2(6) . . ? C5_7 O1_7 Li1_1 124.9(8) . . ? C2_7 O1_7 Li1_1 124.7(8) . . ? O1_7 C2_7 C3_7 103.9(7) . . ? O1_7 C2_7 H2A_7 111.0 . . ? C3_7 C2_7 H2A_7 111.0 . . ? O1_7 C2_7 H2B_7 111.0 . . ? C3_7 C2_7 H2B_7 111.0 . . ? H2A_7 C2_7 H2B_7 109.0 . . ? C4_7 C3_7 C2_7 102.6(6) . . ? C4_7 C3_7 H3A_7 111.3 . . ? C2_7 C3_7 H3A_7 111.3 . . ? C4_7 C3_7 H3B_7 111.3 . . ? C2_7 C3_7 H3B_7 111.3 . . ? H3A_7 C3_7 H3B_7 109.2 . . ? C5_7 C4_7 C3_7 102.5(5) . . ? C5_7 C4_7 H4A_7 111.3 . . ? C3_7 C4_7 H4A_7 111.3 . . ? C5_7 C4_7 H4B_7 111.3 . . ? C3_7 C4_7 H4B_7 111.3 . . ? H4A_7 C4_7 H4B_7 109.2 . . ? O1_7 C5_7 C4_7 105.8(6) . . ? O1_7 C5_7 H5A_7 110.6 . . ? C4_7 C5_7 H5A_7 110.6 . . ? O1_7 C5_7 H5B_7 110.6 . . ? C4_7 C5_7 H5B_7 110.6 . . ? H5A_7 C5_7 H5B_7 108.7 . . ? C5_71 O1_71 C2_71 109.0(11) . . ? C5_71 O1_71 Li1_1 118.1(14) . . ? C2_71 O1_71 Li1_1 129.8(16) . . ? O1_71 C2_71 C3_71 106.8(11) . . ? O1_71 C2_71 H2A_71 110.4 . . ? C3_71 C2_71 H2A_71 110.4 . . ? O1_71 C2_71 H2B_71 110.4 . . ? C3_71 C2_71 H2B_71 110.4 . . ? H2A_71 C2_71 H2B_71 108.6 . . ? C4_71 C3_71 C2_71 102.6(11) . . ? C4_71 C3_71 H3A_71 111.2 . . ? C2_71 C3_71 H3A_71 111.2 . . ? C4_71 C3_71 H3B_71 111.2 . . ? C2_71 C3_71 H3B_71 111.2 . . ? H3A_71 C3_71 H3B_71 109.2 . . ? C5_71 C4_71 C3_71 103.4(10) . . ? C5_71 C4_71 H4A_71 111.1 . . ? C3_71 C4_71 H4A_71 111.1 . . ? C5_71 C4_71 H4B_71 111.1 . . ? C3_71 C4_71 H4B_71 111.1 . . ? H4A_71 C4_71 H4B_71 109.0 . . ? O1_71 C5_71 C4_71 106.1(11) . . ? O1_71 C5_71 H5A_71 110.5 . . ? C4_71 C5_71 H5A_71 110.5 . . ? O1_71 C5_71 H5B_71 110.5 . . ? C4_71 C5_71 H5B_71 110.5 . . ? H5A_71 C5_71 H5B_71 108.7 . . ? C2_8 O1_8 C5_8 105.2(8) . . ? C2_8 O1_8 Li2_1 113.4(7) . . ? C5_8 O1_8 Li2_1 132.4(7) . . ? O1_8 C2_8 C3_8 108.7(8) . . ? O1_8 C2_8 H2A_8 110.0 . . ? C3_8 C2_8 H2A_8 110.0 . . ? O1_8 C2_8 H2B_8 110.0 . . ? C3_8 C2_8 H2B_8 110.0 . . ? H2A_8 C2_8 H2B_8 108.3 . . ? C4_8 C3_8 C2_8 103.1(8) . . ? C4_8 C3_8 H3A_8 111.2 . . ? C2_8 C3_8 H3A_8 111.2 . . ? C4_8 C3_8 H3B_8 111.2 . . ? C2_8 C3_8 H3B_8 111.2 . . ? H3A_8 C3_8 H3B_8 109.1 . . ? C3_8 C4_8 C5_8 104.6(8) . . ? C3_8 C4_8 H4A_8 110.8 . . ? C5_8 C4_8 H4A_8 110.8 . . ? C3_8 C4_8 H4B_8 110.8 . . ? C5_8 C4_8 H4B_8 110.8 . . ? H4A_8 C4_8 H4B_8 108.9 . . ? O1_8 C5_8 C4_8 108.7(8) . . ? O1_8 C5_8 H5A_8 109.9 . . ? C4_8 C5_8 H5A_8 109.9 . . ? O1_8 C5_8 H5B_8 109.9 . . ? C4_8 C5_8 H5B_8 109.9 . . ? H5A_8 C5_8 H5B_8 108.3 . . ? C5_81 O1_81 C2_81 105.5(3) . . ? C5_81 O1_81 Li2_1 119.0(3) . . ? C2_81 O1_81 Li2_1 117.9(3) . . ? O1_81 C2_81 C3_81 105.5(3) . . ? O1_81 C2_81 H2A_81 110.6 . . ? C3_81 C2_81 H2A_81 110.6 . . ? O1_81 C2_81 H2B_81 110.6 . . ? C3_81 C2_81 H2B_81 110.6 . . ? H2A_81 C2_81 H2B_81 108.8 . . ? C2_81 C3_81 C4_81 103.9(3) . . ? C2_81 C3_81 H3A_81 111.0 . . ? C4_81 C3_81 H3A_81 111.0 . . ? C2_81 C3_81 H3B_81 111.0 . . ? C4_81 C3_81 H3B_81 111.0 . . ? H3A_81 C3_81 H3B_81 109.0 . . ? C5_81 C4_81 C3_81 105.5(3) . . ? C5_81 C4_81 H4A_81 110.6 . . ? C3_81 C4_81 H4A_81 110.6 . . ? C5_81 C4_81 H4B_81 110.6 . . ? C3_81 C4_81 H4B_81 110.6 . . ? H4A_81 C4_81 H4B_81 108.8 . . ? O1_81 C5_81 C4_81 106.8(3) . . ? O1_81 C5_81 H5A_81 110.4 . . ? C4_81 C5_81 H5A_81 110.4 . . ? O1_81 C5_81 H5B_81 110.4 . . ? C4_81 C5_81 H5B_81 110.4 . . ? H5A_81 C5_81 H5B_81 108.6 . . ? C2_9 O1_9 C5_9 109.1(9) . . ? C2_9 O1_9 Li2_1 125.1(9) . . ? C5_9 O1_9 Li2_1 117.3(10) . . ? O1_9 C2_9 C3_9 106.6(7) . . ? O1_9 C2_9 H2A_9 110.4 . . ? C3_9 C2_9 H2A_9 110.4 . . ? O1_9 C2_9 H2B_9 110.4 . . ? C3_9 C2_9 H2B_9 110.4 . . ? H2A_9 C2_9 H2B_9 108.6 . . ? C2_9 C3_9 C4_9 105.4(7) . . ? C2_9 C3_9 H3A_9 110.7 . . ? C4_9 C3_9 H3A_9 110.7 . . ? C2_9 C3_9 H3B_9 110.7 . . ? C4_9 C3_9 H3B_9 110.7 . . ? H3A_9 C3_9 H3B_9 108.8 . . ? C5_9 C4_9 C3_9 103.1(6) . . ? C5_9 C4_9 H4A_9 111.1 . . ? C3_9 C4_9 H4A_9 111.1 . . ? C5_9 C4_9 H4B_9 111.1 . . ? C3_9 C4_9 H4B_9 111.1 . . ? H4A_9 C4_9 H4B_9 109.1 . . ? O1_9 C5_9 C4_9 107.0(7) . . ? O1_9 C5_9 H5A_9 110.3 . . ? C4_9 C5_9 H5A_9 110.3 . . ? O1_9 C5_9 H5B_9 110.3 . . ? C4_9 C5_9 H5B_9 110.3 . . ? H5A_9 C5_9 H5B_9 108.6 . . ? C5_91 O1_91 C2_91 110.5(7) . . ? C5_91 O1_91 Li2_1 128.3(6) . . ? C2_91 O1_91 Li2_1 121.1(8) . . ? O1_91 C2_91 C3_91 105.4(5) . . ? O1_91 C2_91 H2A_91 110.7 . . ? C3_91 C2_91 H2A_91 110.7 . . ? O1_91 C2_91 H2B_91 110.7 . . ? C3_91 C2_91 H2B_91 110.7 . . ? H2A_91 C2_91 H2B_91 108.8 . . ? C2_91 C3_91 C4_91 105.3(4) . . ? C2_91 C3_91 H3A_91 110.7 . . ? C4_91 C3_91 H3A_91 110.7 . . ? C2_91 C3_91 H3B_91 110.7 . . ? C4_91 C3_91 H3B_91 110.7 . . ? H3A_91 C3_91 H3B_91 108.8 . . ? C5_91 C4_91 C3_91 107.4(4) . . ? C5_91 C4_91 H4A_91 110.2 . . ? C3_91 C4_91 H4A_91 110.2 . . ? C5_91 C4_91 H4B_91 110.2 . . ? C3_91 C4_91 H4B_91 110.2 . . ? H4A_91 C4_91 H4B_91 108.5 . . ? O1_91 C5_91 C4_91 105.1(6) . . ? O1_91 C5_91 H5A_91 110.7 . . ? C4_91 C5_91 H5A_91 110.7 . . ? O1_91 C5_91 H5B_91 110.7 . . ? C4_91 C5_91 H5B_91 110.7 . . ? H5A_91 C5_91 H5B_91 108.8 . . ? C5_10 O1_10 C2_10 110.6(11) . . ? C5_10 O1_10 Li2_1 124.9(11) . . ? C2_10 O1_10 Li2_1 124.0(11) . . ? O1_10 C2_10 C3_10 107.3(11) . . ? O1_10 C2_10 H2A_10 110.3 . . ? C3_10 C2_10 H2A_10 110.3 . . ? O1_10 C2_10 H2B_10 110.3 . . ? C3_10 C2_10 H2B_10 110.3 . . ? H2A_10 C2_10 H2B_10 108.5 . . ? C2_10 C3_10 C4_10 104.7(11) . . ? C2_10 C3_10 H3A_10 110.8 . . ? C4_10 C3_10 H3A_10 110.8 . . ? C2_10 C3_10 H3B_10 110.8 . . ? C4_10 C3_10 H3B_10 110.8 . . ? H3A_10 C3_10 H3B_10 108.9 . . ? C5_10 C4_10 C3_10 107.6(11) . . ? C5_10 C4_10 H4A_10 110.2 . . ? C3_10 C4_10 H4A_10 110.2 . . ? C5_10 C4_10 H4B_10 110.2 . . ? C3_10 C4_10 H4B_10 110.2 . . ? H4A_10 C4_10 H4B_10 108.5 . . ? O1_10 C5_10 C4_10 106.2(10) . . ? O1_10 C5_10 H5A_10 110.5 . . ? C4_10 C5_10 H5A_10 110.5 . . ? O1_10 C5_10 H5B_10 110.5 . . ? C4_10 C5_10 H5B_10 110.5 . . ? H5A_10 C5_10 H5B_10 108.7 . . ? C5_110 O1_110 C2_110 109.3(3) . . ? C5_110 O1_110 Li2_1 122.3(3) . . ? C2_110 O1_110 Li2_1 126.3(4) . . ? O1_110 C2_110 C3_110 105.7(3) . . ? O1_110 C2_110 H2A_110 110.6 . . ? C3_110 C2_110 H2A_110 110.6 . . ? O1_110 C2_110 H2B_110 110.6 . . ? C3_110 C2_110 H2B_110 110.6 . . ? H2A_110 C2_110 H2B_110 108.7 . . ? C2_110 C3_110 C4_110 102.3(4) . . ? C2_110 C3_110 H3A_110 111.3 . . ? C4_110 C3_110 H3A_110 111.3 . . ? C2_110 C3_110 H3B_110 111.3 . . ? C4_110 C3_110 H3B_110 111.3 . . ? H3A_110 C3_110 H3B_110 109.2 . . ? C3_110 C4_110 C5_110 101.4(4) . . ? C3_110 C4_110 H4A_110 111.5 . . ? C5_110 C4_110 H4A_110 111.5 . . ? C3_110 C4_110 H4B_110 111.5 . . ? C5_110 C4_110 H4B_110 111.5 . . ? H4A_110 C4_110 H4B_110 109.3 . . ? O1_110 C5_110 C4_110 106.3(4) . . ? O1_110 C5_110 H5A_110 110.5 . . ? C4_110 C5_110 H5A_110 110.5 . . ? O1_110 C5_110 H5B_110 110.5 . . ? C4_110 C5_110 H5B_110 110.5 . . ? H5A_110 C5_110 H5B_110 108.7 . . ? C2_11 O1_11 C5_11 110.2(6) . . ? C2_11 O1_11 Li1_2 123.6(7) . . ? C5_11 O1_11 Li1_2 122.8(7) . . ? O1_11 C2_11 C3_11 107.5(6) . . ? O1_11 C2_11 H2A_11 110.2 . . ? C3_11 C2_11 H2A_11 110.2 . . ? O1_11 C2_11 H2B_11 110.2 . . ? C3_11 C2_11 H2B_11 110.2 . . ? H2A_11 C2_11 H2B_11 108.5 . . ? C2_11 C3_11 C4_11 101.3(5) . . ? C2_11 C3_11 H3A_11 111.5 . . ? C4_11 C3_11 H3A_11 111.5 . . ? C2_11 C3_11 H3B_11 111.5 . . ? C4_11 C3_11 H3B_11 111.5 . . ? H3A_11 C3_11 H3B_11 109.3 . . ? C5_11 C4_11 C3_11 105.3(5) . . ? C5_11 C4_11 H4A_11 110.7 . . ? C3_11 C4_11 H4A_11 110.7 . . ? C5_11 C4_11 H4B_11 110.7 . . ? C3_11 C4_11 H4B_11 110.7 . . ? H4A_11 C4_11 H4B_11 108.8 . . ? O1_11 C5_11 C4_11 104.6(6) . . ? O1_11 C5_11 H5A_11 110.8 . . ? C4_11 C5_11 H5A_11 110.8 . . ? O1_11 C5_11 H5B_11 110.8 . . ? C4_11 C5_11 H5B_11 110.8 . . ? H5A_11 C5_11 H5B_11 108.9 . . ? C5_111 O1_111 C2_111 106.5(11) . . ? C5_111 O1_111 Li1_2 134.2(13) . . ? C2_111 O1_111 Li1_2 117.9(12) . . ? O1_111 C2_111 C3_111 102.9(11) . . ? O1_111 C2_111 H2A_111 111.2 . . ? C3_111 C2_111 H2A_111 111.2 . . ? O1_111 C2_111 H2B_111 111.2 . . ? C3_111 C2_111 H2B_111 111.2 . . ? H2A_111 C2_111 H2B_111 109.1 . . ? C4_111 C3_111 C2_111 109.1(10) . . ? C4_111 C3_111 H3A_111 109.9 . . ? C2_111 C3_111 H3A_111 109.9 . . ? C4_111 C3_111 H3B_111 109.9 . . ? C2_111 C3_111 H3B_111 109.9 . . ? H3A_111 C3_111 H3B_111 108.3 . . ? C3_111 C4_111 C5_111 103.8(10) . . ? C3_111 C4_111 H4A_111 111.0 . . ? C5_111 C4_111 H4A_111 111.0 . . ? C3_111 C4_111 H4B_111 111.0 . . ? C5_111 C4_111 H4B_111 111.0 . . ? H4A_111 C4_111 H4B_111 109.0 . . ? O1_111 C5_111 C4_111 108.8(11) . . ? O1_111 C5_111 H5A_111 109.9 . . ? C4_111 C5_111 H5A_111 109.9 . . ? O1_111 C5_111 H5B_111 109.9 . . ? C4_111 C5_111 H5B_111 109.9 . . ? H5A_111 C5_111 H5B_111 108.3 . . ? C5_12 O1_12 C2_12 108.5(4) . . ? C5_12 O1_12 Li1_2 128.8(4) . . ? C2_12 O1_12 Li1_2 117.6(4) . . ? C3_12 C2_12 O1_12 108.4(4) . . ? C3_12 C2_12 H2A_12 110.0 . . ? O1_12 C2_12 H2A_12 110.0 . . ? C3_12 C2_12 H2B_12 110.0 . . ? O1_12 C2_12 H2B_12 110.0 . . ? H2A_12 C2_12 H2B_12 108.4 . . ? C2_12 C3_12 C4_12 103.7(5) . . ? C2_12 C3_12 H3A_12 111.0 . . ? C4_12 C3_12 H3A_12 111.0 . . ? C2_12 C3_12 H3B_12 111.0 . . ? C4_12 C3_12 H3B_12 111.0 . . ? H3A_12 C3_12 H3B_12 109.0 . . ? C3_12 C4_12 C5_12 107.5(5) . . ? C3_12 C4_12 H4A_12 110.2 . . ? C5_12 C4_12 H4A_12 110.2 . . ? C3_12 C4_12 H4B_12 110.2 . . ? C5_12 C4_12 H4B_12 110.2 . . ? H4A_12 C4_12 H4B_12 108.5 . . ? O1_12 C5_12 C4_12 104.5(5) . . ? O1_12 C5_12 H5A_12 110.9 . . ? C4_12 C5_12 H5A_12 110.9 . . ? O1_12 C5_12 H5B_12 110.9 . . ? C4_12 C5_12 H5B_12 110.9 . . ? H5A_12 C5_12 H5B_12 108.9 . . ? C5_112 O1_112 C2_112 109.2(9) . . ? C5_112 O1_112 Li1_2 119.9(8) . . ? C2_112 O1_112 Li1_2 130.3(8) . . ? O1_112 C2_112 C3_112 102.2(9) . . ? O1_112 C2_112 H2A_112 111.3 . . ? C3_112 C2_112 H2A_112 111.3 . . ? O1_112 C2_112 H2B_112 111.3 . . ? C3_112 C2_112 H2B_112 111.3 . . ? H2A_112 C2_112 H2B_112 109.2 . . ? C4_112 C3_112 C2_112 109.3(9) . . ? C4_112 C3_112 H3A_112 109.8 . . ? C2_112 C3_112 H3A_112 109.8 . . ? C4_112 C3_112 H3B_112 109.8 . . ? C2_112 C3_112 H3B_112 109.8 . . ? H3A_112 C3_112 H3B_112 108.3 . . ? C5_112 C4_112 C3_112 101.2(9) . . ? C5_112 C4_112 H4A_112 111.5 . . ? C3_112 C4_112 H4A_112 111.5 . . ? C5_112 C4_112 H4B_112 111.5 . . ? C3_112 C4_112 H4B_112 111.5 . . ? H4A_112 C4_112 H4B_112 109.4 . . ? O1_112 C5_112 C4_112 112.8(8) . . ? O1_112 C5_112 H5A_112 109.0 . . ? C4_112 C5_112 H5A_112 109.0 . . ? O1_112 C5_112 H5B_112 109.0 . . ? C4_112 C5_112 H5B_112 109.0 . . ? H5A_112 C5_112 H5B_112 107.8 . . ? C5_13 O1_13 C2_13 109.1(4) . . ? C5_13 O1_13 Li1_2 124.2(5) . . ? C2_13 O1_13 Li1_2 115.4(3) . . ? O1_13 C2_13 C3_13 106.2(4) . . ? O1_13 C2_13 H2A_13 110.5 . . ? C3_13 C2_13 H2A_13 110.5 . . ? O1_13 C2_13 H2B_13 110.5 . . ? C3_13 C2_13 H2B_13 110.5 . . ? H2A_13 C2_13 H2B_13 108.7 . . ? C2_13 C3_13 C4_13 101.7(4) . . ? C2_13 C3_13 H3A_13 111.4 . . ? C4_13 C3_13 H3A_13 111.4 . . ? C2_13 C3_13 H3B_13 111.4 . . ? C4_13 C3_13 H3B_13 111.4 . . ? H3A_13 C3_13 H3B_13 109.3 . . ? C3_13 C4_13 C5_13 103.6(5) . . ? C3_13 C4_13 H4A_13 111.0 . . ? C5_13 C4_13 H4A_13 111.0 . . ? C3_13 C4_13 H4B_13 111.0 . . ? C5_13 C4_13 H4B_13 111.0 . . ? H4A_13 C4_13 H4B_13 109.0 . . ? O1_13 C5_13 C4_13 105.6(4) . . ? O1_13 C5_13 H5A_13 110.6 . . ? C4_13 C5_13 H5A_13 110.6 . . ? O1_13 C5_13 H5B_13 110.6 . . ? C4_13 C5_13 H5B_13 110.6 . . ? H5A_13 C5_13 H5B_13 108.8 . . ? C5_113 O1_113 C2_113 110.5(6) . . ? C5_113 O1_113 Li1_2 124.6(6) . . ? C2_113 O1_113 Li1_2 120.5(7) . . ? O1_113 C2_113 C3_113 106.3(5) . . ? O1_113 C2_113 H2A_113 110.5 . . ? C3_113 C2_113 H2A_113 110.5 . . ? O1_113 C2_113 H2B_113 110.5 . . ? C3_113 C2_113 H2B_113 110.5 . . ? H2A_113 C2_113 H2B_113 108.7 . . ? C4_113 C3_113 C2_113 104.8(6) . . ? C4_113 C3_113 H3A_113 110.8 . . ? C2_113 C3_113 H3A_113 110.8 . . ? C4_113 C3_113 H3B_113 110.8 . . ? C2_113 C3_113 H3B_113 110.8 . . ? H3A_113 C3_113 H3B_113 108.9 . . ? C3_113 C4_113 C5_113 103.1(6) . . ? C3_113 C4_113 H4A_113 111.1 . . ? C5_113 C4_113 H4A_113 111.1 . . ? C3_113 C4_113 H4B_113 111.1 . . ? C5_113 C4_113 H4B_113 111.1 . . ? H4A_113 C4_113 H4B_113 109.1 . . ? O1_113 C5_113 C4_113 103.8(6) . . ? O1_113 C5_113 H5A_113 111.0 . . ? C4_113 C5_113 H5A_113 111.0 . . ? O1_113 C5_113 H5B_113 111.0 . . ? C4_113 C5_113 H5B_113 111.0 . . ? H5A_113 C5_113 H5B_113 109.0 . . ? C2_213 O1_213 C5_213 108.2(13) . . ? C2_213 O1_213 Li1_2 117.8(13) . . ? C5_213 O1_213 Li1_2 134.0(14) . . ? O1_213 C2_213 C3_213 107.0(13) . . ? O1_213 C2_213 H2A_213 110.3 . . ? C3_213 C2_213 H2A_213 110.3 . . ? O1_213 C2_213 H2B_213 110.3 . . ? C3_213 C2_213 H2B_213 110.3 . . ? H2A_213 C2_213 H2B_213 108.6 . . ? C4_213 C3_213 C2_213 104.2(12) . . ? C4_213 C3_213 H3A_213 110.9 . . ? C2_213 C3_213 H3A_213 110.9 . . ? C4_213 C3_213 H3B_213 110.9 . . ? C2_213 C3_213 H3B_213 110.9 . . ? H3A_213 C3_213 H3B_213 108.9 . . ? C3_213 C4_213 C5_213 105.5(12) . . ? C3_213 C4_213 H4A_213 110.6 . . ? C5_213 C4_213 H4A_213 110.6 . . ? C3_213 C4_213 H4B_213 110.6 . . ? C5_213 C4_213 H4B_213 110.6 . . ? H4A_213 C4_213 H4B_213 108.8 . . ? O1_213 C5_213 C4_213 107.9(12) . . ? O1_213 C5_213 H5A_213 110.1 . . ? C4_213 C5_213 H5A_213 110.1 . . ? O1_213 C5_213 H5B_213 110.1 . . ? C4_213 C5_213 H5B_213 110.1 . . ? H5A_213 C5_213 H5B_213 108.4 . . ? C2_14 O1_14 C5_14 107.9(10) . . ? C2_14 O1_14 Li2_2 119.9(14) . . ? C5_14 O1_14 Li2_2 120.9(13) . . ? O1_14 C2_14 C3_14 107.1(9) . . ? O1_14 C2_14 H2A_14 110.3 . . ? C3_14 C2_14 H2A_14 110.3 . . ? O1_14 C2_14 H2B_14 110.3 . . ? C3_14 C2_14 H2B_14 110.3 . . ? H2A_14 C2_14 H2B_14 108.5 . . ? C4_14 C3_14 C2_14 104.2(8) . . ? C4_14 C3_14 H3A_14 110.9 . . ? C2_14 C3_14 H3A_14 110.9 . . ? C4_14 C3_14 H3B_14 110.9 . . ? C2_14 C3_14 H3B_14 110.9 . . ? H3A_14 C3_14 H3B_14 108.9 . . ? C5_14 C4_14 C3_14 102.7(9) . . ? C5_14 C4_14 H4A_14 111.2 . . ? C3_14 C4_14 H4A_14 111.2 . . ? C5_14 C4_14 H4B_14 111.2 . . ? C3_14 C4_14 H4B_14 111.2 . . ? H4A_14 C4_14 H4B_14 109.1 . . ? O1_14 C5_14 C4_14 104.1(10) . . ? O1_14 C5_14 H5A_14 110.9 . . ? C4_14 C5_14 H5A_14 110.9 . . ? O1_14 C5_14 H5B_14 110.9 . . ? C4_14 C5_14 H5B_14 110.9 . . ? H5A_14 C5_14 H5B_14 109.0 . . ? C2_114 O1_114 C5_114 108.5(6) . . ? C2_114 O1_114 Li2_2 119.5(9) . . ? C5_114 O1_114 Li2_2 121.4(7) . . ? O1_114 C2_114 C3_114 107.1(6) . . ? O1_114 C2_114 H2A_114 110.3 . . ? C3_114 C2_114 H2A_114 110.3 . . ? O1_114 C2_114 H2B_114 110.3 . . ? C3_114 C2_114 H2B_114 110.3 . . ? H2A_114 C2_114 H2B_114 108.5 . . ? C2_114 C3_114 C4_114 104.3(5) . . ? C2_114 C3_114 H3A_114 110.9 . . ? C4_114 C3_114 H3A_114 110.9 . . ? C2_114 C3_114 H3B_114 110.9 . . ? C4_114 C3_114 H3B_114 110.9 . . ? H3A_114 C3_114 H3B_114 108.9 . . ? C5_114 C4_114 C3_114 102.9(6) . . ? C5_114 C4_114 H4A_114 111.2 . . ? C3_114 C4_114 H4A_114 111.2 . . ? C5_114 C4_114 H4B_114 111.2 . . ? C3_114 C4_114 H4B_114 111.2 . . ? H4A_114 C4_114 H4B_114 109.1 . . ? O1_114 C5_114 C4_114 104.7(6) . . ? O1_114 C5_114 H5A_114 110.8 . . ? C4_114 C5_114 H5A_114 110.8 . . ? O1_114 C5_114 H5B_114 110.8 . . ? C4_114 C5_114 H5B_114 110.8 . . ? H5A_114 C5_114 H5B_114 108.9 . . ? C5_15 O1_15 C2_15 108.1(7) . . ? C5_15 O1_15 Li2_2 132.2(7) . . ? C2_15 O1_15 Li2_2 119.7(6) . . ? O1_15 C2_15 C3_15 106.1(7) . . ? O1_15 C2_15 H2A_15 110.5 . . ? C3_15 C2_15 H2A_15 110.5 . . ? O1_15 C2_15 H2B_15 110.5 . . ? C3_15 C2_15 H2B_15 110.5 . . ? H2A_15 C2_15 H2B_15 108.7 . . ? C2_15 C3_15 C4_15 101.8(6) . . ? C2_15 C3_15 H3A_15 111.4 . . ? C4_15 C3_15 H3A_15 111.4 . . ? C2_15 C3_15 H3B_15 111.4 . . ? C4_15 C3_15 H3B_15 111.4 . . ? H3A_15 C3_15 H3B_15 109.3 . . ? C3_15 C4_15 C5_15 104.3(6) . . ? C3_15 C4_15 H4A_15 110.9 . . ? C5_15 C4_15 H4A_15 110.9 . . ? C3_15 C4_15 H4B_15 110.9 . . ? C5_15 C4_15 H4B_15 110.9 . . ? H4A_15 C4_15 H4B_15 108.9 . . ? O1_15 C5_15 C4_15 107.0(6) . . ? O1_15 C5_15 H5A_15 110.3 . . ? C4_15 C5_15 H5A_15 110.3 . . ? O1_15 C5_15 H5B_15 110.3 . . ? C4_15 C5_15 H5B_15 110.3 . . ? H5A_15 C5_15 H5B_15 108.6 . . ? C2_115 O1_115 C5_115 109.6(8) . . ? C2_115 O1_115 Li2_2 130.0(10) . . ? C5_115 O1_115 Li2_2 117.7(8) . . ? O1_115 C2_115 C3_115 107.1(7) . . ? O1_115 C2_115 H2A_115 110.3 . . ? C3_115 C2_115 H2A_115 110.3 . . ? O1_115 C2_115 H2B_115 110.3 . . ? C3_115 C2_115 H2B_115 110.3 . . ? H2A_115 C2_115 H2B_115 108.5 . . ? C2_115 C3_115 C4_115 103.5(7) . . ? C2_115 C3_115 H3A_115 111.1 . . ? C4_115 C3_115 H3A_115 111.1 . . ? C2_115 C3_115 H3B_115 111.1 . . ? C4_115 C3_115 H3B_115 111.1 . . ? H3A_115 C3_115 H3B_115 109.0 . . ? C5_115 C4_115 C3_115 102.0(6) . . ? C5_115 C4_115 H4A_115 111.4 . . ? C3_115 C4_115 H4A_115 111.4 . . ? C5_115 C4_115 H4B_115 111.4 . . ? C3_115 C4_115 H4B_115 111.4 . . ? H4A_115 C4_115 H4B_115 109.2 . . ? O1_115 C5_115 C4_115 104.8(7) . . ? O1_115 C5_115 H5A_115 110.8 . . ? C4_115 C5_115 H5A_115 110.8 . . ? O1_115 C5_115 H5B_115 110.8 . . ? C4_115 C5_115 H5B_115 110.8 . . ? H5A_115 C5_115 H5B_115 108.9 . . ? C5_215 O1_215 C2_215 108.7(11) . . ? C5_215 O1_215 Li2_2 131.2(12) . . ? C2_215 O1_215 Li2_2 116.2(12) . . ? O1_215 C2_215 C3_215 106.2(10) . . ? O1_215 C2_215 H2A_215 110.5 . . ? C3_215 C2_215 H2A_215 110.5 . . ? O1_215 C2_215 H2B_215 110.5 . . ? C3_215 C2_215 H2B_215 110.5 . . ? H2A_215 C2_215 H2B_215 108.7 . . ? C4_215 C3_215 C2_215 105.0(11) . . ? C4_215 C3_215 H3A_215 110.8 . . ? C2_215 C3_215 H3A_215 110.8 . . ? C4_215 C3_215 H3B_215 110.8 . . ? C2_215 C3_215 H3B_215 110.8 . . ? H3A_215 C3_215 H3B_215 108.8 . . ? C3_215 C4_215 C5_215 100.3(11) . . ? C3_215 C4_215 H4A_215 111.7 . . ? C5_215 C4_215 H4A_215 111.7 . . ? C3_215 C4_215 H4B_215 111.7 . . ? C5_215 C4_215 H4B_215 111.7 . . ? H4A_215 C4_215 H4B_215 109.5 . . ? O1_215 C5_215 C4_215 105.4(10) . . ? O1_215 C5_215 H5A_215 110.7 . . ? C4_215 C5_215 H5A_215 110.7 . . ? O1_215 C5_215 H5B_215 110.7 . . ? C4_215 C5_215 H5B_215 110.7 . . ? H5A_215 C5_215 H5B_215 108.8 . . ? C5_16 O1_16 C2_16 109.1(8) . . ? C5_16 O1_16 Li2_2 125.3(9) . . ? C2_16 O1_16 Li2_2 125.6(7) . . ? O1_16 C2_16 C3_16 105.7(7) . . ? O1_16 C2_16 H2A_16 110.6 . . ? C3_16 C2_16 H2A_16 110.6 . . ? O1_16 C2_16 H2B_16 110.6 . . ? C3_16 C2_16 H2B_16 110.6 . . ? H2A_16 C2_16 H2B_16 108.7 . . ? C2_16 C3_16 C4_16 105.1(8) . . ? C2_16 C3_16 H3A_16 110.7 . . ? C4_16 C3_16 H3A_16 110.7 . . ? C2_16 C3_16 H3B_16 110.7 . . ? C4_16 C3_16 H3B_16 110.7 . . ? H3A_16 C3_16 H3B_16 108.8 . . ? C5_16 C4_16 C3_16 102.7(9) . . ? C5_16 C4_16 H4A_16 111.2 . . ? C3_16 C4_16 H4A_16 111.2 . . ? C5_16 C4_16 H4B_16 111.2 . . ? C3_16 C4_16 H4B_16 111.2 . . ? H4A_16 C4_16 H4B_16 109.1 . . ? O1_16 C5_16 C4_16 104.0(9) . . ? O1_16 C5_16 H5A_16 111.0 . . ? C4_16 C5_16 H5A_16 111.0 . . ? O1_16 C5_16 H5B_16 111.0 . . ? C4_16 C5_16 H5B_16 111.0 . . ? H5A_16 C5_16 H5B_16 109.0 . . ? C2_116 O1_116 C5_116 108.0(7) . . ? C2_116 O1_116 Li2_2 122.3(6) . . ? C5_116 O1_116 Li2_2 125.6(7) . . ? O1_116 C2_116 C3_116 107.9(6) . . ? O1_116 C2_116 H2A_116 110.1 . . ? C3_116 C2_116 H2A_116 110.1 . . ? O1_116 C2_116 H2B_116 110.1 . . ? C3_116 C2_116 H2B_116 110.1 . . ? H2A_116 C2_116 H2B_116 108.4 . . ? C2_116 C3_116 C4_116 103.3(7) . . ? C2_116 C3_116 H3A_116 111.1 . . ? C4_116 C3_116 H3A_116 111.1 . . ? C2_116 C3_116 H3B_116 111.1 . . ? C4_116 C3_116 H3B_116 111.1 . . ? H3A_116 C3_116 H3B_116 109.1 . . ? C5_116 C4_116 C3_116 101.7(7) . . ? C5_116 C4_116 H4A_116 111.4 . . ? C3_116 C4_116 H4A_116 111.4 . . ? C5_116 C4_116 H4B_116 111.4 . . ? C3_116 C4_116 H4B_116 111.4 . . ? H4A_116 C4_116 H4B_116 109.3 . . ? O1_116 C5_116 C4_116 103.6(8) . . ? O1_116 C5_116 H5A_116 111.0 . . ? C4_116 C5_116 H5A_116 111.0 . . ? O1_116 C5_116 H5B_116 111.0 . . ? C4_116 C5_116 H5B_116 111.0 . . ? H5A_116 C5_116 H5B_116 109.0 . . ? 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 Li1_1 O1_71 1.88(2) . ? Li1_1 O1_61 1.904(17) . ? Li1_1 O1_51 1.904(10) . ? Li1_1 O1_1 1.913(3) . ? Li1_1 O1_7 1.928(11) . ? Li1_1 O1_5 1.937(16) . ? Li1_1 O1_6 1.986(16) . ? Li2_1 O1_10 1.720(17) . ? Li2_1 O1_9 1.901(15) . ? Li2_1 O1_8 1.917(9) . ? Li2_1 O6_1 1.919(4) . ? Li2_1 O1_91 1.928(11) . ? Li2_1 O1_81 1.957(5) . ? Li2_1 O1_110 1.975(6) . ? Cr1_1 C1_1 1.7830(18) . ? Cr1_1 C3_1 1.8179(19) . ? Cr1_1 C2_1 1.8181(18) . ? Cr1_1 C16_3 2.2798(16) . ? Cr1_1 C11_3 2.3018(16) . ? Cr1_1 C5_3 2.3496(16) . ? Cr1_1 C10_3 2.3538(16) . ? Cr1_1 B1_3 2.3606(19) . ? Cr1_1 B2_3 2.3918(18) . ? Cr2_1 C6_1 1.7786(19) . ? Cr2_1 C4_1 1.811(2) . ? Cr2_1 C5_1 1.8119(19) . ? Cr2_1 C16_3 2.2901(16) . ? Cr2_1 C11_3 2.2914(17) . ? Cr2_1 B1_3 2.3616(18) . ? Cr2_1 B2_3 2.3645(19) . ? Cr2_1 C5_3 2.3688(16) . ? Cr2_1 C10_3 2.3778(16) . ? O1_1 C1_1 1.192(2) . ? O2_1 C2_1 1.171(2) . ? O3_1 C3_1 1.170(2) . ? O4_1 C4_1 1.174(2) . ? O5_1 C5_1 1.175(2) . ? O6_1 C6_1 1.191(2) . ? Li1_2 O1_112 1.836(13) . ? Li1_2 O1_11 1.893(10) . ? Li1_2 O1_113 1.904(9) . ? Li1_2 O2_2 1.938(4) . ? Li1_2 O1_12 1.947(6) . ? Li1_2 O1_13 1.948(7) . ? Li1_2 O1_213 2.00(2) . ? Li1_2 O1_111 1.998(16) . ? Li2_2 O1_14 1.798(17) . ? Li2_2 O1_115 1.891(14) . ? Li2_2 O1_215 1.904(17) . ? Li2_2 O6_2 1.905(4) . ? Li2_2 O1_16 1.910(11) . ? Li2_2 O1_15 1.921(11) . ? Li2_2 O1_116 1.940(10) . ? Li2_2 O1_114 1.995(11) . ? Cr1_2 C2_2 1.7792(18) . ? Cr1_2 C3_2 1.813(2) . ? Cr1_2 C1_2 1.8160(18) . ? Cr1_2 C10_4 2.2814(16) . ? Cr1_2 C5_4 2.2852(17) . ? Cr1_2 B1_4 2.3699(19) . ? Cr1_2 B2_4 2.3700(19) . ? Cr1_2 C16_4 2.3893(16) . ? Cr1_2 C11_4 2.3940(17) . ? Cr2_2 C6_2 1.774(2) . ? Cr2_2 C4_22 1.790(9) . ? Cr2_2 C5_2 1.820(2) . ? Cr2_2 C4_21 1.848(8) . ? Cr2_2 C10_4 2.2824(16) . ? Cr2_2 C5_4 2.2863(17) . ? Cr2_2 C11_4 2.3578(18) . ? Cr2_2 C16_4 2.3585(17) . ? Cr2_2 B2_4 2.371(2) . ? Cr2_2 B1_4 2.3722(19) . ? O1_2 C1_2 1.174(2) . ? O2_2 C2_2 1.190(2) . ? O3_2 C3_2 1.178(2) . ? C4_21 O4_21 1.179(8) . ? C4_22 O4_22 1.170(9) . ? O5_2 C5_2 1.166(2) . ? O6_2 C6_2 1.191(3) . ? B1_3 C16_3 1.551(2) . ? B1_3 C5_3 1.554(2) . ? B1_3 C3_3 1.594(2) . ? B2_3 C11_3 1.546(2) . ? B2_3 C10_3 1.556(2) . ? B2_3 C4_3 1.597(2) . ? C3_3 H3A_3 0.9800 . ? C3_3 H3B_3 0.9800 . ? C3_3 H3C_3 0.9800 . ? C4_3 H4A_3 0.9800 . ? C4_3 H4B_3 0.9800 . ? C4_3 H4C_3 0.9800 . ? C5_3 C10_3 1.447(2) . ? C5_3 C6_3 1.448(2) . ? C6_3 C7_3 1.362(2) . ? C6_3 H6_3 0.9500 . ? C7_3 C8_3 1.443(2) . ? C7_3 C17_3 1.504(2) . ? C8_3 C9_3 1.360(2) . ? C8_3 C18_3 1.510(2) . ? C9_3 C10_3 1.447(2) . ? C9_3 H9_3 0.9500 . ? C11_3 C12_3 1.450(2) . ? C11_3 C16_3 1.464(2) . ? C12_3 C13_3 1.350(2) . ? C12_3 H12_3 0.9500 . ? C13_3 C14_3 1.453(2) . ? C13_3 C20_3 1.508(2) . ? C14_3 C15_3 1.348(2) . ? C14_3 C19_3 1.508(2) . ? C15_3 C16_3 1.448(2) . ? C15_3 H15_3 0.9500 . ? C17_3 H17A_3 0.9800 . ? C17_3 H17B_3 0.9800 . ? C17_3 H17C_3 0.9800 . ? C18_3 H18A_3 0.9800 . ? C18_3 H18B_3 0.9800 . ? C18_3 H18C_3 0.9800 . ? C19_3 H19A_3 0.9800 . ? C19_3 H19B_3 0.9800 . ? C19_3 H19C_3 0.9800 . ? C20_3 H20A_3 0.9800 . ? C20_3 H20B_3 0.9800 . ? C20_3 H20C_3 0.9800 . ? B1_4 C5_4 1.548(2) . ? B1_4 C16_4 1.551(3) . ? B1_4 C3_4 1.596(2) . ? B2_4 C10_4 1.545(3) . ? B2_4 C11_4 1.555(2) . ? B2_4 C4_4 1.591(2) . ? C3_4 H3A_4 0.9800 . ? C3_4 H3B_4 0.9800 . ? C3_4 H3C_4 0.9800 . ? C4_4 H4A_4 0.9800 . ? C4_4 H4B_4 0.9800 . ? C4_4 H4C_4 0.9800 . ? C5_4 C6_4 1.453(2) . ? C5_4 C10_4 1.468(2) . ? C6_4 C7_4 1.351(2) . ? C6_4 H6_4 0.9500 . ? C7_4 C8_4 1.456(2) . ? C7_4 C17_4 1.509(2) . ? C8_4 C9_4 1.351(2) . ? C8_4 C18_4 1.506(2) . ? C9_4 C10_4 1.452(2) . ? C9_4 H9_4 0.9500 . ? C11_4 C12_4 1.444(2) . ? C11_4 C16_4 1.447(2) . ? C12_4 C13_4 1.360(2) . ? C12_4 H12_4 0.9500 . ? C13_4 C14_4 1.445(2) . ? C13_4 C20_4 1.506(2) . ? C14_4 C15_4 1.357(2) . ? C14_4 C19_4 1.511(2) . ? C15_4 C16_4 1.450(2) . ? C15_4 H15_4 0.9500 . ? C17_4 H17A_4 0.9800 . ? C17_4 H17B_4 0.9800 . ? C17_4 H17C_4 0.9800 . ? C18_4 H18A_4 0.9800 . ? C18_4 H18B_4 0.9800 . ? C18_4 H18C_4 0.9800 . ? C19_4 H19A_4 0.9800 . ? C19_4 H19B_4 0.9800 . ? C19_4 H19C_4 0.9800 . ? C20_4 H20A_4 0.9800 . ? C20_4 H20B_4 0.9800 . ? C20_4 H20C_4 0.9800 . ? O1_5 C5_5 1.435(12) . ? O1_5 C2_5 1.442(12) . ? C2_5 C3_5 1.491(11) . ? C2_5 H2A_5 0.9900 . ? C2_5 H2B_5 0.9900 . ? C3_5 C4_5 1.517(10) . ? C3_5 H3A_5 0.9900 . ? C3_5 H3B_5 0.9900 . ? C4_5 C5_5 1.504(10) . ? C4_5 H4A_5 0.9900 . ? C4_5 H4B_5 0.9900 . ? C5_5 H5A_5 0.9900 . ? C5_5 H5B_5 0.9900 . ? O1_51 C5_51 1.438(8) . ? O1_51 C2_51 1.442(8) . ? C2_51 C3_51 1.500(7) . ? C2_51 H2A_51 0.9900 . ? C2_51 H2B_51 0.9900 . ? C3_51 C4_51 1.504(7) . ? C3_51 H3A_51 0.9900 . ? C3_51 H3B_51 0.9900 . ? C4_51 C5_51 1.513(6) . ? C4_51 H4A_51 0.9900 . ? C4_51 H4B_51 0.9900 . ? C5_51 H5A_51 0.9900 . ? C5_51 H5B_51 0.9900 . ? O1_6 C2_6 1.443(9) . ? O1_6 C5_6 1.450(10) . ? C2_6 C3_6 1.514(9) . ? C2_6 H2A_6 0.9900 . ? C2_6 H2B_6 0.9900 . ? C3_6 C4_6 1.492(8) . ? C3_6 H3A_6 0.9900 . ? C3_6 H3B_6 0.9900 . ? C4_6 C5_6 1.510(9) . ? C4_6 H4A_6 0.9900 . ? C4_6 H4B_6 0.9900 . ? C5_6 H5A_6 0.9900 . ? C5_6 H5B_6 0.9900 . ? O1_61 C2_61 1.440(10) . ? O1_61 C5_61 1.450(10) . ? C2_61 C3_61 1.502(9) . ? C2_61 H2A_61 0.9900 . ? C2_61 H2B_61 0.9900 . ? C3_61 C4_61 1.527(6) . ? C3_61 H3A_61 0.9900 . ? C3_61 H3B_61 0.9900 . ? C4_61 C5_61 1.519(9) . ? C4_61 H4A_61 0.9900 . ? C4_61 H4B_61 0.9900 . ? C5_61 H5A_61 0.9900 . ? C5_61 H5B_61 0.9900 . ? O1_7 C5_7 1.448(7) . ? O1_7 C2_7 1.455(8) . ? C2_7 C3_7 1.522(7) . ? C2_7 H2A_7 0.9900 . ? C2_7 H2B_7 0.9900 . ? C3_7 C4_7 1.517(7) . ? C3_7 H3A_7 0.9900 . ? C3_7 H3B_7 0.9900 . ? C4_7 C5_7 1.508(7) . ? C4_7 H4A_7 0.9900 . ? C4_7 H4B_7 0.9900 . ? C5_7 H5A_7 0.9900 . ? C5_7 H5B_7 0.9900 . ? O1_71 C5_71 1.446(12) . ? O1_71 C2_71 1.450(13) . ? C2_71 C3_71 1.512(12) . ? C2_71 H2A_71 0.9900 . ? C2_71 H2B_71 0.9900 . ? C3_71 C4_71 1.511(11) . ? C3_71 H3A_71 0.9900 . ? C3_71 H3B_71 0.9900 . ? C4_71 C5_71 1.506(12) . ? C4_71 H4A_71 0.9900 . ? C4_71 H4B_71 0.9900 . ? C5_71 H5A_71 0.9900 . ? C5_71 H5B_71 0.9900 . ? O1_8 C2_8 1.423(11) . ? O1_8 C5_8 1.428(10) . ? C2_8 C3_8 1.480(11) . ? C2_8 H2A_8 0.9900 . ? C2_8 H2B_8 0.9900 . ? C3_8 C4_8 1.467(10) . ? C3_8 H3A_8 0.9900 . ? C3_8 H3B_8 0.9900 . ? C4_8 C5_8 1.522(11) . ? C4_8 H4A_8 0.9900 . ? C4_8 H4B_8 0.9900 . ? C5_8 H5A_8 0.9900 . ? C5_8 H5B_8 0.9900 . ? O1_81 C5_81 1.419(5) . ? O1_81 C2_81 1.458(5) . ? C2_81 C3_81 1.512(5) . ? C2_81 H2A_81 0.9900 . ? C2_81 H2B_81 0.9900 . ? C3_81 C4_81 1.532(6) . ? C3_81 H3A_81 0.9900 . ? C3_81 H3B_81 0.9900 . ? C4_81 C5_81 1.447(6) . ? C4_81 H4A_81 0.9900 . ? C4_81 H4B_81 0.9900 . ? C5_81 H5A_81 0.9900 . ? C5_81 H5B_81 0.9900 . ? O1_9 C2_9 1.440(11) . ? O1_9 C5_9 1.445(12) . ? C2_9 C3_9 1.469(9) . ? C2_9 H2A_9 0.9900 . ? C2_9 H2B_9 0.9900 . ? C3_9 C4_9 1.504(10) . ? C3_9 H3A_9 0.9900 . ? C3_9 H3B_9 0.9900 . ? C4_9 C5_9 1.488(9) . ? C4_9 H4A_9 0.9900 . ? C4_9 H4B_9 0.9900 . ? C5_9 H5A_9 0.9900 . ? C5_9 H5B_9 0.9900 . ? O1_91 C5_91 1.424(12) . ? O1_91 C2_91 1.446(9) . ? C2_91 C3_91 1.477(7) . ? C2_91 H2A_91 0.9900 . ? C2_91 H2B_91 0.9900 . ? C3_91 C4_91 1.523(7) . ? C3_91 H3A_91 0.9900 . ? C3_91 H3B_91 0.9900 . ? C4_91 C5_91 1.481(7) . ? C4_91 H4A_91 0.9900 . ? C4_91 H4B_91 0.9900 . ? C5_91 H5A_91 0.9900 . ? C5_91 H5B_91 0.9900 . ? O1_10 C5_10 1.436(12) . ? O1_10 C2_10 1.439(13) . ? C2_10 C3_10 1.490(13) . ? C2_10 H2A_10 0.9900 . ? C2_10 H2B_10 0.9900 . ? C3_10 C4_10 1.514(13) . ? C3_10 H3A_10 0.9900 . ? C3_10 H3B_10 0.9900 . ? C4_10 C5_10 1.499(13) . ? C4_10 H4A_10 0.9900 . ? C4_10 H4B_10 0.9900 . ? C5_10 H5A_10 0.9900 . ? C5_10 H5B_10 0.9900 . ? O1_110 C5_110 1.436(5) . ? O1_110 C2_110 1.450(5) . ? C2_110 C3_110 1.513(5) . ? C2_110 H2A_110 0.9900 . ? C2_110 H2B_110 0.9900 . ? C3_110 C4_110 1.517(5) . ? C3_110 H3A_110 0.9900 . ? C3_110 H3B_110 0.9900 . ? C4_110 C5_110 1.535(5) . ? C4_110 H4A_110 0.9900 . ? C4_110 H4B_110 0.9900 . ? C5_110 H5A_110 0.9900 . ? C5_110 H5B_110 0.9900 . ? O1_11 C2_11 1.445(7) . ? O1_11 C5_11 1.449(7) . ? C2_11 C3_11 1.511(8) . ? C2_11 H2A_11 0.9900 . ? C2_11 H2B_11 0.9900 . ? C3_11 C4_11 1.527(8) . ? C3_11 H3A_11 0.9900 . ? C3_11 H3B_11 0.9900 . ? C4_11 C5_11 1.508(7) . ? C4_11 H4A_11 0.9900 . ? C4_11 H4B_11 0.9900 . ? C5_11 H5A_11 0.9900 . ? C5_11 H5B_11 0.9900 . ? O1_111 C5_111 1.445(12) . ? O1_111 C2_111 1.451(13) . ? C2_111 C3_111 1.506(12) . ? C2_111 H2A_111 0.9900 . ? C2_111 H2B_111 0.9900 . ? C3_111 C4_111 1.445(12) . ? C3_111 H3A_111 0.9900 . ? C3_111 H3B_111 0.9900 . ? C4_111 C5_111 1.499(11) . ? C4_111 H4A_111 0.9900 . ? C4_111 H4B_111 0.9900 . ? C5_111 H5A_111 0.9900 . ? C5_111 H5B_111 0.9900 . ? O1_12 C5_12 1.435(6) . ? O1_12 C2_12 1.491(6) . ? C2_12 C3_12 1.442(7) . ? C2_12 H2A_12 0.9900 . ? C2_12 H2B_12 0.9900 . ? C3_12 C4_12 1.490(8) . ? C3_12 H3A_12 0.9900 . ? C3_12 H3B_12 0.9900 . ? C4_12 C5_12 1.491(8) . ? C4_12 H4A_12 0.9900 . ? C4_12 H4B_12 0.9900 . ? C5_12 H5A_12 0.9900 . ? C5_12 H5B_12 0.9900 . ? O1_112 C5_112 1.428(11) . ? O1_112 C2_112 1.434(12) . ? C2_112 C3_112 1.546(12) . ? C2_112 H2A_112 0.9900 . ? C2_112 H2B_112 0.9900 . ? C3_112 C4_112 1.502(12) . ? C3_112 H3A_112 0.9900 . ? C3_112 H3B_112 0.9900 . ? C4_112 C5_112 1.469(11) . ? C4_112 H4A_112 0.9900 . ? C4_112 H4B_112 0.9900 . ? C5_112 H5A_112 0.9900 . ? C5_112 H5B_112 0.9900 . ? O1_13 C5_13 1.426(7) . ? O1_13 C2_13 1.442(6) . ? C2_13 C3_13 1.472(6) . ? C2_13 H2A_13 0.9900 . ? C2_13 H2B_13 0.9900 . ? C3_13 C4_13 1.507(7) . ? C3_13 H3A_13 0.9900 . ? C3_13 H3B_13 0.9900 . ? C4_13 C5_13 1.526(8) . ? C4_13 H4A_13 0.9900 . ? C4_13 H4B_13 0.9900 . ? C5_13 H5A_13 0.9900 . ? C5_13 H5B_13 0.9900 . ? O1_113 C5_113 1.414(9) . ? O1_113 C2_113 1.466(9) . ? C2_113 C3_113 1.489(8) . ? C2_113 H2A_113 0.9900 . ? C2_113 H2B_113 0.9900 . ? C3_113 C4_113 1.485(10) . ? C3_113 H3A_113 0.9900 . ? C3_113 H3B_113 0.9900 . ? C4_113 C5_113 1.558(9) . ? C4_113 H4A_113 0.9900 . ? C4_113 H4B_113 0.9900 . ? C5_113 H5A_113 0.9900 . ? C5_113 H5B_113 0.9900 . ? O1_213 C2_213 1.435(14) . ? O1_213 C5_213 1.440(14) . ? C2_213 C3_213 1.495(14) . ? C2_213 H2A_213 0.9900 . ? C2_213 H2B_213 0.9900 . ? C3_213 C4_213 1.491(14) . ? C3_213 H3A_213 0.9900 . ? C3_213 H3B_213 0.9900 . ? C4_213 C5_213 1.499(13) . ? C4_213 H4A_213 0.9900 . ? C4_213 H4B_213 0.9900 . ? C5_213 H5A_213 0.9900 . ? C5_213 H5B_213 0.9900 . ? O1_14 C2_14 1.438(11) . ? O1_14 C5_14 1.445(12) . ? C2_14 C3_14 1.526(11) . ? C2_14 H2A_14 0.9900 . ? C2_14 H2B_14 0.9900 . ? C3_14 C4_14 1.524(10) . ? C3_14 H3A_14 0.9900 . ? C3_14 H3B_14 0.9900 . ? C4_14 C5_14 1.511(11) . ? C4_14 H4A_14 0.9900 . ? C4_14 H4B_14 0.9900 . ? C5_14 H5A_14 0.9900 . ? C5_14 H5B_14 0.9900 . ? O1_114 C2_114 1.442(7) . ? O1_114 C5_114 1.447(8) . ? C2_114 C3_114 1.514(8) . ? C2_114 H2A_114 0.9900 . ? C2_114 H2B_114 0.9900 . ? C3_114 C4_114 1.515(8) . ? C3_114 H3A_114 0.9900 . ? C3_114 H3B_114 0.9900 . ? C4_114 C5_114 1.504(7) . ? C4_114 H4A_114 0.9900 . ? C4_114 H4B_114 0.9900 . ? C5_114 H5A_114 0.9900 . ? C5_114 H5B_114 0.9900 . ? O1_15 C5_15 1.438(10) . ? O1_15 C2_15 1.447(10) . ? C2_15 C3_15 1.500(8) . ? C2_15 H2A_15 0.9900 . ? C2_15 H2B_15 0.9900 . ? C3_15 C4_15 1.510(8) . ? C3_15 H3A_15 0.9900 . ? C3_15 H3B_15 0.9900 . ? C4_15 C5_15 1.523(8) . ? C4_15 H4A_15 0.9900 . ? C4_15 H4B_15 0.9900 . ? C5_15 H5A_15 0.9900 . ? C5_15 H5B_15 0.9900 . ? O1_115 C2_115 1.433(11) . ? O1_115 C5_115 1.456(11) . ? C2_115 C3_115 1.491(10) . ? C2_115 H2A_115 0.9900 . ? C2_115 H2B_115 0.9900 . ? C3_115 C4_115 1.532(9) . ? C3_115 H3A_115 0.9900 . ? C3_115 H3B_115 0.9900 . ? C4_115 C5_115 1.509(8) . ? C4_115 H4A_115 0.9900 . ? C4_115 H4B_115 0.9900 . ? C5_115 H5A_115 0.9900 . ? C5_115 H5B_115 0.9900 . ? O1_215 C5_215 1.433(13) . ? O1_215 C2_215 1.449(13) . ? C2_215 C3_215 1.518(13) . ? C2_215 H2A_215 0.9900 . ? C2_215 H2B_215 0.9900 . ? C3_215 C4_215 1.501(13) . ? C3_215 H3A_215 0.9900 . ? C3_215 H3B_215 0.9900 . ? C4_215 C5_215 1.539(12) . ? C4_215 H4A_215 0.9900 . ? C4_215 H4B_215 0.9900 . ? C5_215 H5A_215 0.9900 . ? C5_215 H5B_215 0.9900 . ? O1_16 C5_16 1.436(10) . ? O1_16 C2_16 1.447(9) . ? C2_16 C3_16 1.513(10) . ? C2_16 H2A_16 0.9900 . ? C2_16 H2B_16 0.9900 . ? C3_16 C4_16 1.523(10) . ? C3_16 H3A_16 0.9900 . ? C3_16 H3B_16 0.9900 . ? C4_16 C5_16 1.498(11) . ? C4_16 H4A_16 0.9900 . ? C4_16 H4B_16 0.9900 . ? C5_16 H5A_16 0.9900 . ? C5_16 H5B_16 0.9900 . ? O1_116 C2_116 1.435(8) . ? O1_116 C5_116 1.447(9) . ? C2_116 C3_116 1.492(9) . ? C2_116 H2A_116 0.9900 . ? C2_116 H2B_116 0.9900 . ? C3_116 C4_116 1.527(9) . ? C3_116 H3A_116 0.9900 . ? C3_116 H3B_116 0.9900 . ? C4_116 C5_116 1.507(9) . ? C4_116 H4A_116 0.9900 . ? C4_116 H4B_116 0.9900 . ? C5_116 H5A_116 0.9900 . ? C5_116 H5B_116 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C16_3 B1_3 C5_3 C10_3 0.6(2) . . . . ? C3_3 B1_3 C5_3 C10_3 179.71(15) . . . . ? Cr1_1 B1_3 C5_3 C10_3 53.04(14) . . . . ? Cr2_1 B1_3 C5_3 C10_3 -52.99(14) . . . . ? C16_3 B1_3 C5_3 C6_3 -178.75(14) . . . . ? C3_3 B1_3 C5_3 C6_3 0.4(2) . . . . ? Cr1_1 B1_3 C5_3 C6_3 -126.28(14) . . . . ? Cr2_1 B1_3 C5_3 C6_3 127.69(14) . . . . ? C16_3 B1_3 C5_3 Cr1_1 -52.46(12) . . . . ? C3_3 B1_3 C5_3 Cr1_1 126.67(16) . . . . ? Cr2_1 B1_3 C5_3 Cr1_1 -106.03(5) . . . . ? C16_3 B1_3 C5_3 Cr2_1 53.56(12) . . . . ? C3_3 B1_3 C5_3 Cr2_1 -127.30(16) . . . . ? Cr1_1 B1_3 C5_3 Cr2_1 106.03(5) . . . . ? C10_3 C5_3 C6_3 C7_3 -0.3(2) . . . . ? B1_3 C5_3 C6_3 C7_3 179.10(16) . . . . ? Cr1_1 C5_3 C6_3 C7_3 88.7(2) . . . . ? Cr2_1 C5_3 C6_3 C7_3 -90.4(2) . . . . ? C5_3 C6_3 C7_3 C8_3 0.0(2) . . . . ? C5_3 C6_3 C7_3 C17_3 178.92(15) . . . . ? C6_3 C7_3 C8_3 C9_3 0.3(2) . . . . ? C17_3 C7_3 C8_3 C9_3 -178.56(16) . . . . ? C6_3 C7_3 C8_3 C18_3 179.77(16) . . . . ? C17_3 C7_3 C8_3 C18_3 0.9(2) . . . . ? C7_3 C8_3 C9_3 C10_3 -0.5(3) . . . . ? C18_3 C8_3 C9_3 C10_3 -179.91(16) . . . . ? C8_3 C9_3 C10_3 C5_3 0.3(2) . . . . ? C8_3 C9_3 C10_3 B2_3 179.90(16) . . . . ? C8_3 C9_3 C10_3 Cr1_1 -88.6(2) . . . . ? C8_3 C9_3 C10_3 Cr2_1 89.9(2) . . . . ? C6_3 C5_3 C10_3 C9_3 0.1(2) . . . . ? B1_3 C5_3 C10_3 C9_3 -179.23(15) . . . . ? Cr1_1 C5_3 C10_3 C9_3 -126.68(14) . . . . ? Cr2_1 C5_3 C10_3 C9_3 128.66(14) . . . . ? C6_3 C5_3 C10_3 B2_3 -179.52(15) . . . . ? B1_3 C5_3 C10_3 B2_3 1.1(2) . . . . ? Cr1_1 C5_3 C10_3 B2_3 53.68(14) . . . . ? Cr2_1 C5_3 C10_3 B2_3 -50.97(14) . . . . ? C6_3 C5_3 C10_3 Cr1_1 126.80(14) . . . . ? B1_3 C5_3 C10_3 Cr1_1 -52.55(14) . . . . ? Cr2_1 C5_3 C10_3 Cr1_1 -104.66(5) . . . . ? C6_3 C5_3 C10_3 Cr2_1 -128.55(14) . . . . ? B1_3 C5_3 C10_3 Cr2_1 52.11(14) . . . . ? Cr1_1 C5_3 C10_3 Cr2_1 104.66(5) . . . . ? C11_3 B2_3 C10_3 C9_3 178.36(14) . . . . ? C4_3 B2_3 C10_3 C9_3 -1.0(2) . . . . ? Cr2_1 B2_3 C10_3 C9_3 -128.00(14) . . . . ? Cr1_1 B2_3 C10_3 C9_3 126.80(15) . . . . ? C11_3 B2_3 C10_3 C5_3 -2.0(2) . . . . ? C4_3 B2_3 C10_3 C5_3 178.58(15) . . . . ? Cr2_1 B2_3 C10_3 C5_3 51.62(14) . . . . ? Cr1_1 B2_3 C10_3 C5_3 -53.57(14) . . . . ? C11_3 B2_3 C10_3 Cr1_1 51.55(12) . . . . ? C4_3 B2_3 C10_3 Cr1_1 -127.85(15) . . . . ? Cr2_1 B2_3 C10_3 Cr1_1 105.20(5) . . . . ? C11_3 B2_3 C10_3 Cr2_1 -53.64(12) . . . . ? C4_3 B2_3 C10_3 Cr2_1 126.96(15) . . . . ? Cr1_1 B2_3 C10_3 Cr2_1 -105.20(5) . . . . ? C10_3 B2_3 C11_3 C12_3 -177.42(14) . . . . ? C4_3 B2_3 C11_3 C12_3 2.0(3) . . . . ? Cr2_1 B2_3 C11_3 C12_3 127.26(15) . . . . ? Cr1_1 B2_3 C11_3 C12_3 -124.92(15) . . . . ? C10_3 B2_3 C11_3 C16_3 1.2(2) . . . . ? C4_3 B2_3 C11_3 C16_3 -179.39(15) . . . . ? Cr2_1 B2_3 C11_3 C16_3 -54.08(14) . . . . ? Cr1_1 B2_3 C11_3 C16_3 53.74(14) . . . . ? C10_3 B2_3 C11_3 Cr2_1 55.32(13) . . . . ? C4_3 B2_3 C11_3 Cr2_1 -125.31(16) . . . . ? Cr1_1 B2_3 C11_3 Cr2_1 107.83(5) . . . . ? C10_3 B2_3 C11_3 Cr1_1 -52.50(13) . . . . ? C4_3 B2_3 C11_3 Cr1_1 126.87(16) . . . . ? Cr2_1 B2_3 C11_3 Cr1_1 -107.83(5) . . . . ? C16_3 C11_3 C12_3 C13_3 -2.1(2) . . . . ? B2_3 C11_3 C12_3 C13_3 176.64(16) . . . . ? Cr2_1 C11_3 C12_3 C13_3 -89.3(2) . . . . ? Cr1_1 C11_3 C12_3 C13_3 83.1(2) . . . . ? C11_3 C12_3 C13_3 C14_3 2.2(3) . . . . ? C11_3 C12_3 C13_3 C20_3 -176.14(17) . . . . ? C12_3 C13_3 C14_3 C15_3 -0.3(3) . . . . ? C20_3 C13_3 C14_3 C15_3 178.02(18) . . . . ? C12_3 C13_3 C14_3 C19_3 -179.31(17) . . . . ? C20_3 C13_3 C14_3 C19_3 -0.9(3) . . . . ? C13_3 C14_3 C15_3 C16_3 -1.5(3) . . . . ? C19_3 C14_3 C15_3 C16_3 177.46(17) . . . . ? C14_3 C15_3 C16_3 C11_3 1.5(2) . . . . ? C14_3 C15_3 C16_3 B1_3 -177.42(16) . . . . ? C14_3 C15_3 C16_3 Cr1_1 -86.0(2) . . . . ? C14_3 C15_3 C16_3 Cr2_1 89.5(2) . . . . ? C12_3 C11_3 C16_3 C15_3 0.3(2) . . . . ? B2_3 C11_3 C16_3 C15_3 -178.46(15) . . . . ? Cr2_1 C11_3 C16_3 C15_3 126.62(14) . . . . ? Cr1_1 C11_3 C16_3 C15_3 -123.19(14) . . . . ? C12_3 C11_3 C16_3 B1_3 179.14(15) . . . . ? B2_3 C11_3 C16_3 B1_3 0.4(2) . . . . ? Cr2_1 C11_3 C16_3 B1_3 -54.50(14) . . . . ? Cr1_1 C11_3 C16_3 B1_3 55.69(14) . . . . ? C12_3 C11_3 C16_3 Cr1_1 123.45(14) . . . . ? B2_3 C11_3 C16_3 Cr1_1 -55.27(14) . . . . ? Cr2_1 C11_3 C16_3 Cr1_1 -110.19(5) . . . . ? C12_3 C11_3 C16_3 Cr2_1 -126.36(14) . . . . ? B2_3 C11_3 C16_3 Cr2_1 54.92(14) . . . . ? Cr1_1 C11_3 C16_3 Cr2_1 110.19(5) . . . . ? C5_3 B1_3 C16_3 C15_3 177.49(14) . . . . ? C3_3 B1_3 C16_3 C15_3 -1.6(2) . . . . ? Cr1_1 B1_3 C16_3 C15_3 123.67(15) . . . . ? Cr2_1 B1_3 C16_3 C15_3 -127.38(15) . . . . ? C5_3 B1_3 C16_3 C11_3 -1.3(2) . . . . ? C3_3 B1_3 C16_3 C11_3 179.54(15) . . . . ? Cr1_1 B1_3 C16_3 C11_3 -55.17(14) . . . . ? Cr2_1 B1_3 C16_3 C11_3 53.78(14) . . . . ? C5_3 B1_3 C16_3 Cr1_1 53.83(12) . . . . ? C3_3 B1_3 C16_3 Cr1_1 -125.29(16) . . . . ? Cr2_1 B1_3 C16_3 Cr1_1 108.95(5) . . . . ? C5_3 B1_3 C16_3 Cr2_1 -55.13(12) . . . . ? C3_3 B1_3 C16_3 Cr2_1 125.76(16) . . . . ? Cr1_1 B1_3 C16_3 Cr2_1 -108.95(5) . . . . ? C16_4 B1_4 C5_4 C6_4 179.54(15) . . . . ? C3_4 B1_4 C5_4 C6_4 0.6(3) . . . . ? Cr1_2 B1_4 C5_4 C6_4 -125.15(16) . . . . ? Cr2_2 B1_4 C5_4 C6_4 126.02(16) . . . . ? C16_4 B1_4 C5_4 C10_4 -0.9(2) . . . . ? C3_4 B1_4 C5_4 C10_4 -179.91(16) . . . . ? Cr1_2 B1_4 C5_4 C10_4 54.39(14) . . . . ? Cr2_2 B1_4 C5_4 C10_4 -54.44(14) . . . . ? C16_4 B1_4 C5_4 Cr1_2 -55.31(13) . . . . ? C3_4 B1_4 C5_4 Cr1_2 125.70(17) . . . . ? Cr2_2 B1_4 C5_4 Cr1_2 -108.83(5) . . . . ? C16_4 B1_4 C5_4 Cr2_2 53.52(13) . . . . ? C3_4 B1_4 C5_4 Cr2_2 -125.47(17) . . . . ? Cr1_2 B1_4 C5_4 Cr2_2 108.83(5) . . . . ? C10_4 C5_4 C6_4 C7_4 -1.2(3) . . . . ? B1_4 C5_4 C6_4 C7_4 178.31(16) . . . . ? Cr1_2 C5_4 C6_4 C7_4 85.0(2) . . . . ? Cr2_2 C5_4 C6_4 C7_4 -87.8(2) . . . . ? C5_4 C6_4 C7_4 C8_4 1.1(3) . . . . ? C5_4 C6_4 C7_4 C17_4 -177.58(16) . . . . ? C6_4 C7_4 C8_4 C9_4 -0.4(2) . . . . ? C17_4 C7_4 C8_4 C9_4 178.29(16) . . . . ? C6_4 C7_4 C8_4 C18_4 179.93(16) . . . . ? C17_4 C7_4 C8_4 C18_4 -1.4(2) . . . . ? C7_4 C8_4 C9_4 C10_4 0.0(3) . . . . ? C18_4 C8_4 C9_4 C10_4 179.65(16) . . . . ? C8_4 C9_4 C10_4 C5_4 -0.2(2) . . . . ? C8_4 C9_4 C10_4 B2_4 -179.01(16) . . . . ? C8_4 C9_4 C10_4 Cr1_2 -86.5(2) . . . . ? C8_4 C9_4 C10_4 Cr2_2 87.2(2) . . . . ? C6_4 C5_4 C10_4 C9_4 0.8(2) . . . . ? B1_4 C5_4 C10_4 C9_4 -178.80(15) . . . . ? Cr1_2 C5_4 C10_4 C9_4 -123.30(14) . . . . ? Cr2_2 C5_4 C10_4 C9_4 125.62(14) . . . . ? C6_4 C5_4 C10_4 B2_4 179.57(16) . . . . ? B1_4 C5_4 C10_4 B2_4 0.0(3) . . . . ? Cr1_2 C5_4 C10_4 B2_4 55.51(15) . . . . ? Cr2_2 C5_4 C10_4 B2_4 -55.57(15) . . . . ? C6_4 C5_4 C10_4 Cr1_2 124.06(14) . . . . ? B1_4 C5_4 C10_4 Cr1_2 -55.50(15) . . . . ? Cr2_2 C5_4 C10_4 Cr1_2 -111.08(5) . . . . ? C6_4 C5_4 C10_4 Cr2_2 -124.87(14) . . . . ? B1_4 C5_4 C10_4 Cr2_2 55.58(15) . . . . ? Cr1_2 C5_4 C10_4 Cr2_2 111.08(5) . . . . ? C11_4 B2_4 C10_4 C9_4 179.81(15) . . . . ? C4_4 B2_4 C10_4 C9_4 -1.6(3) . . . . ? Cr1_2 B2_4 C10_4 C9_4 124.31(15) . . . . ? Cr2_2 B2_4 C10_4 C9_4 -126.72(15) . . . . ? C11_4 B2_4 C10_4 C5_4 1.0(2) . . . . ? C4_4 B2_4 C10_4 C5_4 179.61(16) . . . . ? Cr1_2 B2_4 C10_4 C5_4 -54.46(14) . . . . ? Cr2_2 B2_4 C10_4 C5_4 54.51(14) . . . . ? C11_4 B2_4 C10_4 Cr1_2 55.50(14) . . . . ? C4_4 B2_4 C10_4 Cr1_2 -125.93(18) . . . . ? Cr2_2 B2_4 C10_4 Cr1_2 108.97(5) . . . . ? C11_4 B2_4 C10_4 Cr2_2 -53.47(14) . . . . ? C4_4 B2_4 C10_4 Cr2_2 125.10(18) . . . . ? Cr1_2 B2_4 C10_4 Cr2_2 -108.97(5) . . . . ? C10_4 B2_4 C11_4 C12_4 177.20(15) . . . . ? C4_4 B2_4 C11_4 C12_4 -1.4(3) . . . . ? Cr1_2 B2_4 C11_4 C12_4 -129.50(16) . . . . ? Cr2_2 B2_4 C11_4 C12_4 125.15(16) . . . . ? C10_4 B2_4 C11_4 C16_4 -1.2(2) . . . . ? C4_4 B2_4 C11_4 C16_4 -179.82(16) . . . . ? Cr1_2 B2_4 C11_4 C16_4 52.09(15) . . . . ? Cr2_2 B2_4 C11_4 C16_4 -53.26(15) . . . . ? C10_4 B2_4 C11_4 Cr2_2 52.05(13) . . . . ? C4_4 B2_4 C11_4 Cr2_2 -126.57(17) . . . . ? Cr1_2 B2_4 C11_4 Cr2_2 105.35(5) . . . . ? C10_4 B2_4 C11_4 Cr1_2 -53.30(13) . . . . ? C4_4 B2_4 C11_4 Cr1_2 128.09(17) . . . . ? Cr2_2 B2_4 C11_4 Cr1_2 -105.35(5) . . . . ? C16_4 C11_4 C12_4 C13_4 -0.2(3) . . . . ? B2_4 C11_4 C12_4 C13_4 -178.68(17) . . . . ? Cr2_2 C11_4 C12_4 C13_4 -88.9(2) . . . . ? Cr1_2 C11_4 C12_4 C13_4 90.7(2) . . . . ? C11_4 C12_4 C13_4 C14_4 -1.3(3) . . . . ? C11_4 C12_4 C13_4 C20_4 179.08(17) . . . . ? C12_4 C13_4 C14_4 C15_4 1.5(3) . . . . ? C20_4 C13_4 C14_4 C15_4 -178.87(17) . . . . ? C12_4 C13_4 C14_4 C19_4 -177.90(17) . . . . ? C20_4 C13_4 C14_4 C19_4 1.7(3) . . . . ? C13_4 C14_4 C15_4 C16_4 -0.2(3) . . . . ? C19_4 C14_4 C15_4 C16_4 179.15(17) . . . . ? C12_4 C11_4 C16_4 C15_4 1.4(2) . . . . ? B2_4 C11_4 C16_4 C15_4 179.86(16) . . . . ? Cr2_2 C11_4 C16_4 C15_4 127.00(15) . . . . ? Cr1_2 C11_4 C16_4 C15_4 -128.96(15) . . . . ? C12_4 C11_4 C16_4 B1_4 -178.13(16) . . . . ? B2_4 C11_4 C16_4 B1_4 0.3(3) . . . . ? Cr2_2 C11_4 C16_4 B1_4 -52.55(15) . . . . ? Cr1_2 C11_4 C16_4 B1_4 51.50(15) . . . . ? C12_4 C11_4 C16_4 Cr2_2 -125.58(15) . . . . ? B2_4 C11_4 C16_4 Cr2_2 52.86(15) . . . . ? Cr1_2 C11_4 C16_4 Cr2_2 104.05(5) . . . . ? C12_4 C11_4 C16_4 Cr1_2 130.37(15) . . . . ? B2_4 C11_4 C16_4 Cr1_2 -51.18(15) . . . . ? Cr2_2 C11_4 C16_4 Cr1_2 -104.05(5) . . . . ? C14_4 C15_4 C16_4 C11_4 -1.2(3) . . . . ? C14_4 C15_4 C16_4 B1_4 178.32(17) . . . . ? C14_4 C15_4 C16_4 Cr2_2 87.6(2) . . . . ? C14_4 C15_4 C16_4 Cr1_2 -91.6(2) . . . . ? C5_4 B1_4 C16_4 C11_4 0.8(2) . . . . ? C3_4 B1_4 C16_4 C11_4 179.78(16) . . . . ? Cr1_2 B1_4 C16_4 C11_4 -52.48(15) . . . . ? Cr2_2 B1_4 C16_4 C11_4 52.88(15) . . . . ? C5_4 B1_4 C16_4 C15_4 -178.77(15) . . . . ? C3_4 B1_4 C16_4 C15_4 0.3(3) . . . . ? Cr1_2 B1_4 C16_4 C15_4 127.99(15) . . . . ? Cr2_2 B1_4 C16_4 C15_4 -126.65(15) . . . . ? C5_4 B1_4 C16_4 Cr2_2 -52.12(13) . . . . ? C3_4 B1_4 C16_4 Cr2_2 126.90(17) . . . . ? Cr1_2 B1_4 C16_4 Cr2_2 -105.36(5) . . . . ? C5_4 B1_4 C16_4 Cr1_2 53.24(13) . . . . ? C3_4 B1_4 C16_4 Cr1_2 -127.74(17) . . . . ? Cr2_2 B1_4 C16_4 Cr1_2 105.36(5) . . . . ? C5_5 O1_5 C2_5 C3_5 -15(3) . . . . ? Li1_1 O1_5 C2_5 C3_5 -176.9(13) . . . . ? O1_5 C2_5 C3_5 C4_5 22.3(19) . . . . ? C2_5 C3_5 C4_5 C5_5 -21.0(13) . . . . ? C2_5 O1_5 C5_5 C4_5 1(3) . . . . ? Li1_1 O1_5 C5_5 C4_5 160(2) . . . . ? C3_5 C4_5 C5_5 O1_5 12.2(17) . . . . ? C5_51 O1_51 C2_51 C3_51 -23.0(15) . . . . ? Li1_1 O1_51 C2_51 C3_51 176.9(10) . . . . ? O1_51 C2_51 C3_51 C4_51 1.2(13) . . . . ? C2_51 C3_51 C4_51 C5_51 19.6(9) . . . . ? C2_51 O1_51 C5_51 C4_51 34.9(13) . . . . ? Li1_1 O1_51 C5_51 C4_51 -165.9(11) . . . . ? C3_51 C4_51 C5_51 O1_51 -33.7(9) . . . . ? C5_6 O1_6 C2_6 C3_6 -37.1(17) . . . . ? Li1_1 O1_6 C2_6 C3_6 -172.9(13) . . . . ? O1_6 C2_6 C3_6 C4_6 32.5(12) . . . . ? C2_6 C3_6 C4_6 C5_6 -16.0(8) . . . . ? C2_6 O1_6 C5_6 C4_6 26.9(17) . . . . ? Li1_1 O1_6 C5_6 C4_6 168.4(10) . . . . ? C3_6 C4_6 C5_6 O1_6 -5.9(13) . . . . ? C5_61 O1_61 C2_61 C3_61 -5.6(19) . . . . ? Li1_1 O1_61 C2_61 C3_61 -144.3(13) . . . . ? O1_61 C2_61 C3_61 C4_61 -18.0(14) . . . . ? C2_61 C3_61 C4_61 C5_61 33.3(8) . . . . ? C2_61 O1_61 C5_61 C4_61 27.1(18) . . . . ? Li1_1 O1_61 C5_61 C4_61 171.0(11) . . . . ? C3_61 C4_61 C5_61 O1_61 -37.0(13) . . . . ? C5_7 O1_7 C2_7 C3_7 -16.4(17) . . . . ? Li1_1 O1_7 C2_7 C3_7 159.5(10) . . . . ? O1_7 C2_7 C3_7 C4_7 33.9(14) . . . . ? C2_7 C3_7 C4_7 C5_7 -38.5(11) . . . . ? C2_7 O1_7 C5_7 C4_7 -8.0(15) . . . . ? Li1_1 O1_7 C5_7 C4_7 176.1(10) . . . . ? C3_7 C4_7 C5_7 O1_7 29.0(11) . . . . ? O1_61 Li1_1 O1_71 C5_71 -6(2) . . . . ? O1_51 Li1_1 O1_71 C5_71 113.1(18) . . . . ? O1_1 Li1_1 O1_71 C5_71 -125.9(17) . . . . ? O1_61 Li1_1 O1_71 C2_71 -164(3) . . . . ? O1_51 Li1_1 O1_71 C2_71 -45(3) . . . . ? O1_1 Li1_1 O1_71 C2_71 77(3) . . . . ? C5_71 O1_71 C2_71 C3_71 -9(3) . . . . ? Li1_1 O1_71 C2_71 C3_71 150(2) . . . . ? O1_71 C2_71 C3_71 C4_71 27(3) . . . . ? C2_71 C3_71 C4_71 C5_71 -34(2) . . . . ? C2_71 O1_71 C5_71 C4_71 -13(3) . . . . ? Li1_1 O1_71 C5_71 C4_71 -175.4(18) . . . . ? C3_71 C4_71 C5_71 O1_71 30(2) . . . . ? C5_8 O1_8 C2_8 C3_8 27.3(14) . . . . ? Li2_1 O1_8 C2_8 C3_8 178.9(7) . . . . ? O1_8 C2_8 C3_8 C4_8 -32.4(14) . . . . ? C2_8 C3_8 C4_8 C5_8 23.6(15) . . . . ? C2_8 O1_8 C5_8 C4_8 -11.3(15) . . . . ? Li2_1 O1_8 C5_8 C4_8 -155.1(10) . . . . ? C3_8 C4_8 C5_8 O1_8 -8.4(16) . . . . ? C5_81 O1_81 C2_81 C3_81 -31.6(5) . . . . ? Li2_1 O1_81 C2_81 C3_81 104.2(4) . . . . ? O1_81 C2_81 C3_81 C4_81 14.3(5) . . . . ? C2_81 C3_81 C4_81 C5_81 7.3(6) . . . . ? C2_81 O1_81 C5_81 C4_81 37.1(5) . . . . ? Li2_1 O1_81 C5_81 C4_81 -98.0(4) . . . . ? C3_81 C4_81 C5_81 O1_81 -27.3(6) . . . . ? C5_9 O1_9 C2_9 C3_9 8.9(17) . . . . ? Li2_1 O1_9 C2_9 C3_9 155.7(12) . . . . ? O1_9 C2_9 C3_9 C4_9 -24.3(14) . . . . ? C2_9 C3_9 C4_9 C5_9 29.9(11) . . . . ? C2_9 O1_9 C5_9 C4_9 10.4(17) . . . . ? Li2_1 O1_9 C5_9 C4_9 -139.4(10) . . . . ? C3_9 C4_9 C5_9 O1_9 -24.7(13) . . . . ? C5_91 O1_91 C2_91 C3_91 -26.0(12) . . . . ? Li2_1 O1_91 C2_91 C3_91 150.2(8) . . . . ? O1_91 C2_91 C3_91 C4_91 17.1(10) . . . . ? C2_91 C3_91 C4_91 C5_91 -3.4(8) . . . . ? C2_91 O1_91 C5_91 C4_91 23.6(12) . . . . ? Li2_1 O1_91 C5_91 C4_91 -152.3(10) . . . . ? C3_91 C4_91 C5_91 O1_91 -11.7(10) . . . . ? O1_9 Li2_1 O1_10 C5_10 144.5(15) . . . . ? O1_8 Li2_1 O1_10 C5_10 -90.4(17) . . . . ? O6_1 Li2_1 O1_10 C5_10 18.9(17) . . . . ? O1_9 Li2_1 O1_10 C2_10 -44(2) . . . . ? O1_8 Li2_1 O1_10 C2_10 81(2) . . . . ? O6_1 Li2_1 O1_10 C2_10 -170.0(19) . . . . ? C5_10 O1_10 C2_10 C3_10 -19(2) . . . . ? Li2_1 O1_10 C2_10 C3_10 168.9(17) . . . . ? O1_10 C2_10 C3_10 C4_10 18(3) . . . . ? C2_10 C3_10 C4_10 C5_10 -12(3) . . . . ? C2_10 O1_10 C5_10 C4_10 11(2) . . . . ? Li2_1 O1_10 C5_10 C4_10 -177(2) . . . . ? C3_10 C4_10 C5_10 O1_10 1(3) . . . . ? C5_110 O1_110 C2_110 C3_110 -14.5(6) . . . . ? Li2_1 O1_110 C2_110 C3_110 -178.3(5) . . . . ? O1_110 C2_110 C3_110 C4_110 33.3(6) . . . . ? C2_110 C3_110 C4_110 C5_110 -38.0(6) . . . . ? C2_110 O1_110 C5_110 C4_110 -10.2(6) . . . . ? Li2_1 O1_110 C5_110 C4_110 154.3(6) . . . . ? C3_110 C4_110 C5_110 O1_110 30.4(7) . . . . ? O2_2 Li1_2 O1_11 C2_11 -59.9(12) . . . . ? O1_12 Li1_2 O1_11 C2_11 54.9(11) . . . . ? O1_13 Li1_2 O1_11 C2_11 166.6(9) . . . . ? O2_2 Li1_2 O1_11 C5_11 142.9(10) . . . . ? O1_12 Li1_2 O1_11 C5_11 -102.3(11) . . . . ? O1_13 Li1_2 O1_11 C5_11 9.4(14) . . . . ? C5_11 O1_11 C2_11 C3_11 9.2(12) . . . . ? Li1_2 O1_11 C2_11 C3_11 -150.5(9) . . . . ? O1_11 C2_11 C3_11 C4_11 -26.0(9) . . . . ? C2_11 C3_11 C4_11 C5_11 33.2(9) . . . . ? C2_11 O1_11 C5_11 C4_11 12.2(13) . . . . ? Li1_2 O1_11 C5_11 C4_11 172.1(10) . . . . ? C3_11 C4_11 C5_11 O1_11 -28.6(11) . . . . ? C5_111 O1_111 C2_111 C3_111 -29(2) . . . . ? Li1_2 O1_111 C2_111 C3_111 162.2(18) . . . . ? O1_111 C2_111 C3_111 C4_111 27(2) . . . . ? C2_111 C3_111 C4_111 C5_111 -14(2) . . . . ? C2_111 O1_111 C5_111 C4_111 23(3) . . . . ? Li1_2 O1_111 C5_111 C4_111 -172(2) . . . . ? C3_111 C4_111 C5_111 O1_111 -5(2) . . . . ? C5_12 O1_12 C2_12 C3_12 3.9(6) . . . . ? Li1_2 O1_12 C2_12 C3_12 161.1(5) . . . . ? O1_12 C2_12 C3_12 C4_12 -19.1(8) . . . . ? C2_12 C3_12 C4_12 C5_12 27.6(10) . . . . ? C2_12 O1_12 C5_12 C4_12 13.1(7) . . . . ? Li1_2 O1_12 C5_12 C4_12 -140.8(6) . . . . ? C3_12 C4_12 C5_12 O1_12 -25.4(9) . . . . ? O1_113 Li1_2 O1_112 C5_112 80.5(12) . . . . ? O2_2 Li1_2 O1_112 C5_112 -34.4(12) . . . . ? O1_111 Li1_2 O1_112 C5_112 -170.5(12) . . . . ? O1_113 Li1_2 O1_112 C2_112 -109.2(15) . . . . ? O2_2 Li1_2 O1_112 C2_112 135.9(14) . . . . ? O1_111 Li1_2 O1_112 C2_112 -0.1(18) . . . . ? C5_112 O1_112 C2_112 C3_112 -20.8(14) . . . . ? Li1_2 O1_112 C2_112 C3_112 168.0(13) . . . . ? O1_112 C2_112 C3_112 C4_112 23.3(17) . . . . ? C2_112 C3_112 C4_112 C5_112 -16.1(19) . . . . ? C2_112 O1_112 C5_112 C4_112 12.1(17) . . . . ? Li1_2 O1_112 C5_112 C4_112 -175.7(13) . . . . ? C3_112 C4_112 C5_112 O1_112 3.1(19) . . . . ? C5_13 O1_13 C2_13 C3_13 -22.8(7) . . . . ? Li1_2 O1_13 C2_13 C3_13 -168.1(4) . . . . ? O1_13 C2_13 C3_13 C4_13 35.8(7) . . . . ? C2_13 C3_13 C4_13 C5_13 -35.0(8) . . . . ? C2_13 O1_13 C5_13 C4_13 -0.2(8) . . . . ? Li1_2 O1_13 C5_13 C4_13 141.4(5) . . . . ? C3_13 C4_13 C5_13 O1_13 22.3(8) . . . . ? C5_113 O1_113 C2_113 C3_113 -0.5(11) . . . . ? Li1_2 O1_113 C2_113 C3_113 -158.2(6) . . . . ? O1_113 C2_113 C3_113 C4_113 21.4(9) . . . . ? C2_113 C3_113 C4_113 C5_113 -32.3(8) . . . . ? C2_113 O1_113 C5_113 C4_113 -19.5(11) . . . . ? Li1_2 O1_113 C5_113 C4_113 137.2(8) . . . . ? C3_113 C4_113 C5_113 O1_113 32.0(9) . . . . ? C5_213 O1_213 C2_213 C3_213 -21(4) . . . . ? Li1_2 O1_213 C2_213 C3_213 158(3) . . . . ? O1_213 C2_213 C3_213 C4_213 27(3) . . . . ? C2_213 C3_213 C4_213 C5_213 -23(3) . . . . ? C2_213 O1_213 C5_213 C4_213 7(4) . . . . ? Li1_2 O1_213 C5_213 C4_213 -172(4) . . . . ? C3_213 C4_213 C5_213 O1_213 10(3) . . . . ? O6_2 Li2_2 O1_14 C2_14 23(2) . . . . ? O1_16 Li2_2 O1_14 C2_14 142.2(18) . . . . ? O1_15 Li2_2 O1_14 C2_14 -93.8(18) . . . . ? O6_2 Li2_2 O1_14 C5_14 162.4(15) . . . . ? O1_16 Li2_2 O1_14 C5_14 -78.7(19) . . . . ? O1_15 Li2_2 O1_14 C5_14 45(2) . . . . ? C5_14 O1_14 C2_14 C3_14 17(2) . . . . ? Li2_2 O1_14 C2_14 C3_14 160.9(16) . . . . ? O1_14 C2_14 C3_14 C4_14 6.7(19) . . . . ? C2_14 C3_14 C4_14 C5_14 -26.4(15) . . . . ? C2_14 O1_14 C5_14 C4_14 -34(2) . . . . ? Li2_2 O1_14 C5_14 C4_14 -177.7(17) . . . . ? C3_14 C4_14 C5_14 O1_14 37.2(16) . . . . ? C5_114 O1_114 C2_114 C3_114 9.8(14) . . . . ? Li2_2 O1_114 C2_114 C3_114 155.0(9) . . . . ? O1_114 C2_114 C3_114 C4_114 12.7(12) . . . . ? C2_114 C3_114 C4_114 C5_114 -29.2(10) . . . . ? C2_114 O1_114 C5_114 C4_114 -28.7(13) . . . . ? Li2_2 O1_114 C5_114 C4_114 -173.0(10) . . . . ? C3_114 C4_114 C5_114 O1_114 35.6(10) . . . . ? C5_15 O1_15 C2_15 C3_15 25.9(15) . . . . ? Li2_2 O1_15 C2_15 C3_15 -152.3(10) . . . . ? O1_15 C2_15 C3_15 C4_15 -35.6(12) . . . . ? C2_15 C3_15 C4_15 C5_15 31.6(11) . . . . ? C2_15 O1_15 C5_15 C4_15 -5.1(15) . . . . ? Li2_2 O1_15 C5_15 C4_15 172.8(14) . . . . ? C3_15 C4_15 C5_15 O1_15 -17.2(13) . . . . ? O6_2 Li2_2 O1_115 C2_115 -33(2) . . . . ? O1_116 Li2_2 O1_115 C2_115 -159(2) . . . . ? O1_114 Li2_2 O1_115 C2_115 86(2) . . . . ? O6_2 Li2_2 O1_115 C5_115 167.9(14) . . . . ? O1_116 Li2_2 O1_115 C5_115 41.4(18) . . . . ? O1_114 Li2_2 O1_115 C5_115 -73.3(18) . . . . ? C5_115 O1_115 C2_115 C3_115 -3(2) . . . . ? Li2_2 O1_115 C2_115 C3_115 -163.8(17) . . . . ? O1_115 C2_115 C3_115 C4_115 24.1(16) . . . . ? C2_115 C3_115 C4_115 C5_115 -34.8(10) . . . . ? C2_115 O1_115 C5_115 C4_115 -19(2) . . . . ? Li2_2 O1_115 C5_115 C4_115 143.9(13) . . . . ? C3_115 C4_115 C5_115 O1_115 33.1(13) . . . . ? C5_215 O1_215 C2_215 C3_215 3(2) . . . . ? Li2_2 O1_215 C2_215 C3_215 -157.0(16) . . . . ? O1_215 C2_215 C3_215 C4_215 21(2) . . . . ? C2_215 C3_215 C4_215 C5_215 -34(2) . . . . ? C2_215 O1_215 C5_215 C4_215 -26(2) . . . . ? Li2_2 O1_215 C5_215 C4_215 130.7(18) . . . . ? C3_215 C4_215 C5_215 O1_215 37.1(19) . . . . ? C5_16 O1_16 C2_16 C3_16 15.3(14) . . . . ? Li2_2 O1_16 C2_16 C3_16 -165.3(10) . . . . ? O1_16 C2_16 C3_16 C4_16 8.3(13) . . . . ? C2_16 C3_16 C4_16 C5_16 -27.3(16) . . . . ? C2_16 O1_16 C5_16 C4_16 -33.0(16) . . . . ? Li2_2 O1_16 C5_16 C4_16 147.6(12) . . . . ? C3_16 C4_16 C5_16 O1_16 36.5(18) . . . . ? C5_116 O1_116 C2_116 C3_116 8.9(12) . . . . ? Li2_2 O1_116 C2_116 C3_116 167.2(8) . . . . ? O1_116 C2_116 C3_116 C4_116 16.0(11) . . . . ? C2_116 C3_116 C4_116 C5_116 -33.4(13) . . . . ? C2_116 O1_116 C5_116 C4_116 -30.5(14) . . . . ? Li2_2 O1_116 C5_116 C4_116 172.1(9) . . . . ? C3_116 C4_116 C5_116 O1_116 39.2(15) . . . . ?