#------------------------------------------------------------------------------ #$Date: 2026-05-22 23:10:54 +0100 (Fri, 22 May 2026) $ #$Revision: 306070 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/72/1577287.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_1577287 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 'C21 H22 B2 Cr O3' _chemical_formula_sum 'C21 H22 B2 Cr O3' _chemical_formula_weight 396.00 _chemical_name_common {eta6-[2,3,6,7,9,10-Me6-9,10-DHDBA]}{Cr(CO)3} _chemical_name_systematic 2-Cr _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2026-01-09 _audit_creation_method 'CIF-fill 1.6k (K.Radacki, 2005-25)' _audit_update_record ; 2026-03-18 deposited with the CCDC. 2026-05-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.0970(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.14580(10) _cell_length_b 13.7582(2) _cell_length_c 13.59200(10) _cell_measurement_reflns_used 12755 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 71.5980 _cell_measurement_theta_min 4.5420 _cell_volume 1896.93(4) _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 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): -------------------------------------------------------------------------- 1 \w -106.00 -71.00 0.50 0.33 -- -58.00 -52.00 17.88 70 2 \w 16.00 65.00 0.50 0.33 -- 58.55 -94.00 -95.00 98 3 \w -111.00 -76.00 0.50 0.33 -- -62.00 -50.00 60.77 70 4 \w -128.00 -93.00 0.50 0.33 -- -79.50 -49.00 167.40 70 5 \w -121.00 -86.00 0.50 0.33 -- -74.00 -56.00 -63.19 70 6 \w -110.00 -75.00 0.50 0.33 -- -62.00 -51.00-138.29 70 7 \w -92.00 -55.00 0.50 0.33 -- -42.00 -45.00 74.94 74 8 \w 34.00 60.00 0.50 0.33 -- 22.00 59.00 -99.01 52 9 \w -126.00 -92.00 0.50 0.33 -- -79.50-123.00 55.77 68 10 \w 34.00 60.00 0.50 0.33 -- 22.00 58.00 58.80 52 11 \w 55.00 90.00 0.50 0.33 -- 42.00 52.00 76.39 70 12 \w -128.00 -93.00 0.50 0.33 -- -79.50 -51.00 51.50 70 13 \w -126.00 -91.00 0.50 0.33 -- -78.00 -53.00 -53.61 70 14 \w 21.00 49.00 0.50 0.33 -- 10.00 62.00-126.89 56 15 \w -128.00 -93.00 0.50 0.33 -- -79.50 -50.00-143.85 70 16 \w -124.00 -86.00 0.50 0.33 -- -74.00 -43.00 -26.25 76 17 \w -120.00 -82.00 0.50 0.33 -- -70.00 -43.00-175.92 76 18 \w -129.00 -92.00 0.50 0.33 -- -79.50 -44.00 -39.15 74 19 \w -120.00 -83.00 0.50 0.33 -- -70.00 -45.00-104.02 74 20 \w -129.00 -93.00 0.50 0.33 -- -79.50 -47.00-111.32 72 21 \w -127.00 -41.00 0.50 0.33 -- -76.45 -15.00 60.00 172 22 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00 150.00 100 23 \w 34.00 85.00 0.50 0.33 -- 77.01 -95.00 120.00 102 24 \w 59.00 94.00 0.50 0.33 -- 46.00 52.00 172.09 70 25 \w 56.00 91.00 0.50 0.33 -- 42.00 51.00 -35.93 70 26 \w 34.00 60.00 0.50 0.33 -- 22.00 57.00 155.00 52 27 \w -76.00 -27.00 0.50 0.33 -- -69.61 94.00 15.00 98 28 \w -126.00 -93.00 0.50 0.33 -- -79.50-121.00-100.57 66 29 \w 34.00 60.00 0.50 0.33 -- 22.00 59.00 -35.91 52 30 \w 30.00 56.00 0.50 0.33 -- 18.00 60.00 -59.76 52 31 \w 30.00 56.00 0.50 0.33 -- 18.00 60.00 107.85 52 32 \w -99.00 -63.00 0.50 0.33 -- -50.00 -46.00 174.46 72 33 \w -125.00 -91.00 0.50 0.33 -- -79.50 -61.00 73.97 68 34 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00-150.00 100 35 \w -83.00 -34.00 0.50 0.33 -- -76.45 94.00 15.00 98 36 \w -67.00 -18.00 0.50 0.33 -- -60.24 94.00 15.00 98 37 \w -124.00 -94.00 0.50 0.33 -- -79.50 -64.00 22.00 60 38 \w -129.00 -93.00 0.50 0.33 -- -79.50 -48.00 54.04 72 39 \w -97.00 -22.00 0.50 0.33 -- -69.61 126.00 60.00 150 40 \w -99.00 -64.00 0.50 0.33 -- -50.00 -47.00 -17.74 70 41 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00 -60.00 100 42 \w -116.00 -85.00 0.50 0.33 -- -70.00 -59.00 -54.93 62 43 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00 0.00 100 44 \w 29.00 78.00 0.50 0.33 -- 71.30 -94.00 -95.00 98 45 \w -97.00 -32.00 0.50 0.33 -- -78.00 114.00 122.85 130 46 \w 35.00 84.00 0.50 0.33 -- 77.01 -94.00 -95.00 98 47 \w -27.00 1.00 0.50 0.33 -- -14.00 103.00 107.20 56 48 \w 16.00 66.00 0.50 0.33 -- 58.55 -95.00 -60.00 100 49 \w -93.00 -31.00 0.50 0.33 -- -76.45 112.00-150.00 124 50 \w 42.00 92.00 0.50 0.33 -- 84.76 -94.00 -95.00 100 51 \w -97.00 -33.00 0.50 0.33 -- -79.50 115.00 6.35 128 52 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00 90.00 100 53 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00-180.00 100 54 \w -97.00 -33.00 0.50 0.33 -- -79.50 115.00 -64.18 128 55 \w 52.00 87.00 0.50 0.33 -- 38.00 51.00 1.33 70 56 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00 60.00 100 57 \w 42.00 92.00 0.50 0.33 -- 84.76 -95.00 120.00 100 ; _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 -0.0813153000 _diffrn_orient_matrix_UB_12 -0.0792381000 _diffrn_orient_matrix_UB_13 -0.0532778000 _diffrn_orient_matrix_UB_21 -0.1219288000 _diffrn_orient_matrix_UB_22 0.0668827000 _diffrn_orient_matrix_UB_23 -0.0000191000 _diffrn_orient_matrix_UB_31 0.0400181000 _diffrn_orient_matrix_UB_32 0.0422446000 _diffrn_orient_matrix_UB_33 -0.1000297000 _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 0.0682 _diffrn_reflns_av_unetI/netI 0.0293 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 34746 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.030 _diffrn_reflns_theta_min 4.573 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet-R X-ray Source' _exptl_absorpt_coefficient_mu 5.102 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.382 _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 red _exptl_crystal_density_diffrn 1.387 _exptl_crystal_description block _exptl_crystal_F_000 824 _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 0.300 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.070 _refine_diff_density_max 1.496 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 3609 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_gt 0.0645 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1376P)^2^+0.7343P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1779 _refine_ls_wR_factor_ref 0.1844 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3153 _reflns_number_total 3609 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02501c2.cif _cod_data_source_block AlGe042_AlGe_a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1577287 _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 0.310 _shelx_estimated_absorpt_t_max 0.717 _shelx_res_file ; TITL AlGe042_AlGe_a.res in P2(1)/n AlGe042_AlGe_a.res created by SHELXL-2019/2 at 11:27:26 on 09-Jan-2026 REM Old TITL AlGe042_AlGe in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.130, Rweak 0.019, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C23 O3 Cr CELL 1.54184 10.1458 13.7582 13.5920 90.000 91.097 90.000 ZERR 4.000 0.0001 0.0002 0.0001 0.000 0.001 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H B O CR UNIT 84 88 8 12 4 TEMP -173 SIZE 0.07 0.14 0.30 L.S. 10 BOND $H LIST 4 CONF ACTA shel 999 0.82 FMAP 2 PLAN 20 WGHT 0.137600 0.734300 FVAR 0.28558 CR01 5 0.741536 0.302542 0.754737 11.00000 0.03578 0.02259 = 0.02144 -0.00121 0.00390 -0.00031 RESI 1 DBA B1 3 0.647771 0.416564 0.553629 11.00000 0.03911 0.02405 = 0.02829 0.00113 0.00120 0.00064 B2 3 0.634623 0.196346 0.547283 11.00000 0.03461 0.02444 = 0.02228 -0.00214 0.00095 -0.00201 C1 1 0.665732 0.530007 0.561494 11.00000 0.05713 0.02241 = 0.02870 -0.00122 0.00384 -0.00047 AFIX 137 H1A 2 0.581199 0.560126 0.577283 11.00000 -1.50000 H1B 2 0.696363 0.555472 0.498595 11.00000 -1.50000 H1C 2 0.730812 0.545018 0.613499 11.00000 -1.50000 AFIX 0 C2 1 0.641537 0.082220 0.550446 11.00000 0.05277 0.02301 = 0.02281 -0.00259 0.00514 -0.00351 AFIX 137 H2A 2 0.554986 0.056067 0.567248 11.00000 -1.50000 H2B 2 0.707057 0.061881 0.600204 11.00000 -1.50000 H2C 2 0.666875 0.057577 0.485856 11.00000 -1.50000 AFIX 0 C3 1 0.674053 0.359799 0.456880 11.00000 0.03556 0.02722 = 0.02481 0.00088 0.00279 -0.00081 C4 1 0.703792 0.408636 0.369820 11.00000 0.04426 0.02343 = 0.02980 0.00078 0.00359 0.00035 AFIX 43 H4 2 0.711739 0.477410 0.371860 11.00000 -1.20000 AFIX 0 C5 1 0.722357 0.361860 0.280383 11.00000 0.03773 0.03363 = 0.02264 0.00352 0.00355 -0.00036 C6 1 0.710342 0.261244 0.276331 11.00000 0.03963 0.03353 = 0.02048 -0.00129 0.00273 0.00014 C7 1 0.682653 0.210868 0.362981 11.00000 0.04136 0.02550 = 0.02209 -0.00156 0.00525 -0.00257 AFIX 43 H7 2 0.675492 0.142076 0.360088 11.00000 -1.20000 AFIX 0 C8 1 0.664986 0.256768 0.453686 11.00000 0.03612 0.02615 = 0.02499 -0.00111 0.00400 -0.00191 C9 1 0.597261 0.253691 0.642878 11.00000 0.03198 0.02618 = 0.02287 0.00050 0.00294 -0.00163 C10 1 0.599311 0.357762 0.645177 11.00000 0.03531 0.02704 = 0.02258 -0.00195 0.00144 0.00108 C11 1 0.573250 0.405618 0.736559 11.00000 0.03621 0.02808 = 0.02677 -0.00189 0.00334 0.00272 AFIX 13 H11 2 0.591942 0.476824 0.741653 11.00000 -1.20000 AFIX 0 C12 1 0.552640 0.353696 0.823723 11.00000 0.03521 0.02873 = 0.02243 -0.00509 0.00414 -0.00028 C13 1 0.552012 0.249983 0.822126 11.00000 0.03251 0.02894 = 0.02117 -0.00005 0.00439 -0.00057 C14 1 0.570631 0.202121 0.731850 11.00000 0.03301 0.02509 = 0.02265 -0.00193 0.00254 -0.00234 AFIX 13 H14 2 0.588119 0.130601 0.733374 11.00000 -1.20000 AFIX 0 C15 1 0.752350 0.420870 0.189618 11.00000 0.05759 0.03288 = 0.02436 0.00334 0.00631 -0.00076 AFIX 137 H15A 2 0.829202 0.393242 0.157148 11.00000 -1.50000 H15B 2 0.771139 0.488233 0.208661 11.00000 -1.50000 H15C 2 0.676142 0.419365 0.144241 11.00000 -1.50000 AFIX 0 C16 1 0.722149 0.206644 0.180573 11.00000 0.05286 0.03312 = 0.02188 -0.00098 0.00772 -0.00103 AFIX 137 H16A 2 0.705406 0.137403 0.191741 11.00000 -1.50000 H16B 2 0.811189 0.215082 0.155205 11.00000 -1.50000 H16C 2 0.657517 0.232002 0.132606 11.00000 -1.50000 AFIX 0 C17 1 0.528540 0.407909 0.918253 11.00000 0.05029 0.02979 = 0.02451 -0.00505 0.00775 0.00243 AFIX 137 H17A 2 0.437834 0.396513 0.938931 11.00000 -1.50000 H17B 2 0.542039 0.477632 0.907671 11.00000 -1.50000 H17C 2 0.590102 0.384774 0.969524 11.00000 -1.50000 AFIX 0 C18 1 0.526928 0.192172 0.914193 11.00000 0.04069 0.03102 = 0.02174 0.00137 0.00402 -0.00144 AFIX 137 H18A 2 0.437641 0.205582 0.936874 11.00000 -1.50000 H18B 2 0.591199 0.210709 0.965566 11.00000 -1.50000 H18C 2 0.535648 0.122667 0.899950 11.00000 -1.50000 AFIX 0 RESI 0 RESI 2 CRCO C1 1 0.865882 0.395166 0.725131 11.00000 0.04530 0.02851 = 0.02838 -0.00229 0.00253 0.00424 O2 4 0.931609 0.150727 0.686575 11.00000 0.04490 0.02967 = 0.04652 -0.00781 0.00485 0.00510 O1 4 0.947097 0.451990 0.709324 11.00000 0.04889 0.02877 = 0.05175 0.00155 0.00711 -0.00774 C2 1 0.859473 0.209285 0.713609 11.00000 0.04048 0.02969 = 0.02681 0.00249 0.00178 -0.00661 O3 4 0.854273 0.297565 0.960727 11.00000 0.04637 0.05820 = 0.02524 -0.00091 -0.00154 -0.00020 C3 1 0.814427 0.298496 0.880389 11.00000 0.03916 0.03014 = 0.03235 -0.00166 0.00634 -0.00206 RESI 0 REM REM AlGe042_AlGe_a.hkl REM HKLF 4 REM AlGe042_AlGe_a.res in P2(1)/n REM wR2 = 0.1844, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0645 for 3153 Fo > 4sig(Fo) and 0.0708 for all 3609 data REM 250 parameters refined using 0 restraints END WGHT 0.1376 0.7279 REM Highest difference peak 1.496, deepest hole -0.516, 1-sigma level 0.104 Q1 1 0.8364 0.3003 0.7601 11.00000 0.05 1.50 Q2 1 0.6463 0.3014 0.7471 11.00000 0.05 1.34 Q3 1 0.7446 0.0902 0.7587 11.00000 0.05 1.08 Q4 1 0.5471 0.2604 0.3370 11.00000 0.05 0.76 Q5 1 0.6930 0.1860 0.3632 11.00000 0.05 0.39 Q6 1 0.7570 0.2084 0.7391 11.00000 0.05 0.38 Q7 1 0.6533 0.2615 0.6657 11.00000 0.05 0.38 Q8 1 0.6810 0.3973 0.7420 11.00000 0.05 0.37 Q9 1 0.3507 0.1952 0.8975 11.00000 0.05 0.37 Q10 1 0.7589 0.1937 0.1861 11.00000 0.05 0.37 Q11 1 0.9312 0.2364 0.6938 11.00000 0.05 0.36 Q12 1 0.6488 0.3440 0.6649 11.00000 0.05 0.36 Q13 1 0.7575 0.4013 0.7431 11.00000 0.05 0.36 Q14 1 0.7318 0.2865 0.8615 11.00000 0.05 0.36 Q15 1 0.7549 0.2959 0.9598 11.00000 0.05 0.35 Q16 1 0.9587 0.1819 0.7141 11.00000 0.05 0.35 Q17 1 0.8473 0.1488 0.6816 11.00000 0.05 0.35 Q18 1 0.7560 0.5366 0.5573 11.00000 0.05 0.35 Q19 1 0.9459 0.4459 0.6836 11.00000 0.05 0.34 Q20 1 0.9417 0.2972 0.9727 11.00000 0.05 0.32 ; _shelx_res_checksum 24373 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cr01 Cr 0.74154(5) 0.30254(3) 0.75474(3) 0.0266(2) Uani 1 1 d . . . . . B1_1 B 0.6478(3) 0.4166(2) 0.5536(2) 0.0305(7) Uani 1 1 d . . . . . B2_1 B 0.6346(3) 0.1963(2) 0.5473(2) 0.0271(7) Uani 1 1 d . . . . . C1_1 C 0.6657(3) 0.5300(2) 0.5615(2) 0.0360(7) Uani 1 1 d . . . . . H1A_1 H 0.581199 0.560126 0.577283 0.054 Uiso 1 1 calc R U . . . H1B_1 H 0.696363 0.555472 0.498595 0.054 Uiso 1 1 calc R U . . . H1C_1 H 0.730812 0.545018 0.613499 0.054 Uiso 1 1 calc R U . . . C2_1 C 0.6415(3) 0.0822(2) 0.5504(2) 0.0328(7) Uani 1 1 d . . . . . H2A_1 H 0.554986 0.056067 0.567248 0.049 Uiso 1 1 calc R U . . . H2B_1 H 0.707057 0.061881 0.600204 0.049 Uiso 1 1 calc R U . . . H2C_1 H 0.666875 0.057577 0.485856 0.049 Uiso 1 1 calc R U . . . C3_1 C 0.6741(3) 0.3598(2) 0.4569(2) 0.0292(6) Uani 1 1 d . . . . . C4_1 C 0.7038(3) 0.4086(2) 0.3698(2) 0.0325(6) Uani 1 1 d . . . . . H4_1 H 0.711739 0.477410 0.371860 0.039 Uiso 1 1 calc R U . . . C5_1 C 0.7224(3) 0.3619(2) 0.2804(2) 0.0313(6) Uani 1 1 d . . . . . C6_1 C 0.7103(3) 0.2612(2) 0.2763(2) 0.0312(6) Uani 1 1 d . . . . . C7_1 C 0.6827(3) 0.2109(2) 0.3630(2) 0.0296(6) Uani 1 1 d . . . . . H7_1 H 0.675492 0.142076 0.360088 0.036 Uiso 1 1 calc R U . . . C8_1 C 0.6650(3) 0.2568(2) 0.4537(2) 0.0290(6) Uani 1 1 d . . . . . C9_1 C 0.5973(3) 0.2537(2) 0.64288(19) 0.0270(6) Uani 1 1 d . . . . . C10_1 C 0.5993(3) 0.3578(2) 0.6452(2) 0.0283(6) Uani 1 1 d . . . . . C11_1 C 0.5732(3) 0.4056(2) 0.7366(2) 0.0303(6) Uani 1 1 d . . . . . H11_1 H 0.591942 0.476824 0.741653 0.036 Uiso 1 1 calc R U . . . C12_1 C 0.5526(3) 0.3537(2) 0.8237(2) 0.0287(6) Uani 1 1 d . . . . . C13_1 C 0.5520(3) 0.2500(2) 0.8221(2) 0.0275(6) Uani 1 1 d . . . . . C14_1 C 0.5706(3) 0.20212(19) 0.7318(2) 0.0269(6) Uani 1 1 d . . . . . H14_1 H 0.588119 0.130601 0.733374 0.032 Uiso 1 1 calc R U . . . C15_1 C 0.7524(3) 0.4209(2) 0.1896(2) 0.0382(7) Uani 1 1 d . . . . . H15A_1 H 0.829202 0.393242 0.157148 0.057 Uiso 1 1 calc R U . . . H15B_1 H 0.771139 0.488233 0.208661 0.057 Uiso 1 1 calc R U . . . H15C_1 H 0.676142 0.419365 0.144241 0.057 Uiso 1 1 calc R U . . . C16_1 C 0.7221(4) 0.2066(2) 0.1806(2) 0.0359(7) Uani 1 1 d . . . . . H16A_1 H 0.705406 0.137403 0.191741 0.054 Uiso 1 1 calc R U . . . H16B_1 H 0.811189 0.215082 0.155205 0.054 Uiso 1 1 calc R U . . . H16C_1 H 0.657517 0.232002 0.132606 0.054 Uiso 1 1 calc R U . . . C17_1 C 0.5285(3) 0.4079(2) 0.9183(2) 0.0348(7) Uani 1 1 d . . . . . H17A_1 H 0.437834 0.396513 0.938931 0.052 Uiso 1 1 calc R U . . . H17B_1 H 0.542039 0.477632 0.907671 0.052 Uiso 1 1 calc R U . . . H17C_1 H 0.590102 0.384774 0.969524 0.052 Uiso 1 1 calc R U . . . C18_1 C 0.5269(3) 0.1922(2) 0.9142(2) 0.0311(7) Uani 1 1 d . . . . . H18A_1 H 0.437641 0.205582 0.936874 0.047 Uiso 1 1 calc R U . . . H18B_1 H 0.591199 0.210709 0.965566 0.047 Uiso 1 1 calc R U . . . H18C_1 H 0.535648 0.122667 0.899950 0.047 Uiso 1 1 calc R U . . . C1_2 C 0.8659(3) 0.3952(2) 0.7251(2) 0.0340(7) Uani 1 1 d . . . . . O2_2 O 0.9316(2) 0.15073(16) 0.68658(17) 0.0403(5) Uani 1 1 d . . . . . O1_2 O 0.9471(2) 0.45199(16) 0.70932(18) 0.0431(6) Uani 1 1 d . . . . . C2_2 C 0.8595(3) 0.2093(2) 0.7136(2) 0.0323(7) Uani 1 1 d . . . . . O3_2 O 0.8543(2) 0.29756(17) 0.96073(17) 0.0433(6) Uani 1 1 d . . . . . C3_2 C 0.8144(3) 0.2985(2) 0.8804(2) 0.0338(7) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr01 0.0358(3) 0.0226(3) 0.0214(3) -0.00121(15) 0.0039(2) -0.00031(17) B1_1 0.0391(18) 0.0240(16) 0.0283(17) 0.0011(13) 0.0012(13) 0.0006(13) B2_1 0.0346(18) 0.0244(17) 0.0223(17) -0.0021(11) 0.0009(13) -0.0020(12) C1_1 0.057(2) 0.0224(14) 0.0287(16) -0.0012(12) 0.0038(13) -0.0005(14) C2_1 0.0528(19) 0.0230(15) 0.0228(14) -0.0026(11) 0.0051(12) -0.0035(13) C3_1 0.0356(15) 0.0272(15) 0.0248(14) 0.0009(11) 0.0028(11) -0.0008(12) C4_1 0.0443(17) 0.0234(14) 0.0298(15) 0.0008(11) 0.0036(12) 0.0003(12) C5_1 0.0377(15) 0.0336(16) 0.0226(13) 0.0035(12) 0.0035(11) -0.0004(13) C6_1 0.0396(16) 0.0335(16) 0.0205(13) -0.0013(12) 0.0027(11) 0.0001(13) C7_1 0.0414(17) 0.0255(14) 0.0221(14) -0.0016(11) 0.0052(12) -0.0026(12) C8_1 0.0361(15) 0.0261(15) 0.0250(14) -0.0011(11) 0.0040(11) -0.0019(11) C9_1 0.0320(15) 0.0262(15) 0.0229(14) 0.0005(11) 0.0029(10) -0.0016(11) C10_1 0.0353(15) 0.0270(15) 0.0226(14) -0.0019(11) 0.0014(11) 0.0011(11) C11_1 0.0362(16) 0.0281(15) 0.0268(15) -0.0019(11) 0.0033(11) 0.0027(12) C12_1 0.0352(15) 0.0287(15) 0.0224(14) -0.0051(11) 0.0041(11) -0.0003(11) C13_1 0.0325(15) 0.0289(15) 0.0212(13) 0.0000(11) 0.0044(10) -0.0006(11) C14_1 0.0330(15) 0.0251(15) 0.0226(15) -0.0019(10) 0.0025(11) -0.0023(11) C15_1 0.058(2) 0.0329(16) 0.0244(15) 0.0033(12) 0.0063(13) -0.0008(15) C16_1 0.053(2) 0.0331(17) 0.0219(15) -0.0010(11) 0.0077(13) -0.0010(13) C17_1 0.0503(18) 0.0298(16) 0.0245(14) -0.0050(12) 0.0078(12) 0.0024(13) C18_1 0.0407(17) 0.0310(16) 0.0217(15) 0.0014(10) 0.0040(12) -0.0014(12) C1_2 0.0453(18) 0.0285(16) 0.0284(15) -0.0023(12) 0.0025(12) 0.0042(13) O2_2 0.0449(13) 0.0297(12) 0.0465(13) -0.0078(10) 0.0049(10) 0.0051(10) O1_2 0.0489(14) 0.0288(12) 0.0518(15) 0.0015(10) 0.0071(11) -0.0077(10) C2_2 0.0405(17) 0.0297(16) 0.0268(16) 0.0025(11) 0.0018(13) -0.0066(13) O3_2 0.0464(14) 0.0582(17) 0.0252(12) -0.0009(9) -0.0015(10) -0.0002(10) C3_2 0.0392(17) 0.0301(16) 0.0323(17) -0.0017(11) 0.0063(13) -0.0021(12) 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' 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 0.0493 -1 1 -1 0.1112 -1 0 1 0.0714 1 -1 0 0.0926 -1 1 0 0.1220 0 1 -1 0.1214 -1 1 1 0.1042 0 -1 0 0.1426 0 -1 -1 0.1216 0 0 -1 0.0669 0 0 1 0.0640 -1 -1 -1 0.0818 -1 -1 0 0.0837 1 1 1 0.0497 1 1 -1 0.0875 -1 -1 1 0.0763 -1 0 -1 0.0435 1 0 1 0.0307 1 0 0 0.0200 -1 0 0 0.0563 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 C1_2 Cr01 C2_2 87.94(14) . . ? C1_2 Cr01 C3_2 87.66(14) . . ? C2_2 Cr01 C3_2 90.50(14) . . ? C1_2 Cr01 C10_1 93.24(12) . . ? C2_2 Cr01 C10_1 117.21(12) . . ? C3_2 Cr01 C10_1 152.30(12) . . ? C1_2 Cr01 C9_1 120.70(12) . . ? C2_2 Cr01 C9_1 90.28(12) . . ? C3_2 Cr01 C9_1 151.64(12) . . ? C10_1 Cr01 C9_1 38.13(11) . . ? C1_2 Cr01 C11_1 93.55(13) . . ? C2_2 Cr01 C11_1 155.07(12) . . ? C3_2 Cr01 C11_1 114.42(12) . . ? C10_1 Cr01 C11_1 37.88(10) . . ? C9_1 Cr01 C11_1 67.60(11) . . ? C1_2 Cr01 C14_1 158.41(12) . . ? C2_2 Cr01 C14_1 91.94(12) . . ? C3_2 Cr01 C14_1 113.93(12) . . ? C10_1 Cr01 C14_1 67.68(11) . . ? C9_1 Cr01 C14_1 37.71(10) . . ? C11_1 Cr01 C14_1 77.72(12) . . ? C1_2 Cr01 C12_1 117.67(12) . . ? C2_2 Cr01 C12_1 154.15(12) . . ? C3_2 Cr01 C12_1 87.34(13) . . ? C10_1 Cr01 C12_1 67.75(10) . . ? C9_1 Cr01 C12_1 79.83(10) . . ? C11_1 Cr01 C12_1 36.38(10) . . ? C14_1 Cr01 C12_1 65.71(10) . . ? C1_2 Cr01 C13_1 154.07(12) . . ? C2_2 Cr01 C13_1 117.41(12) . . ? C3_2 Cr01 C13_1 86.82(13) . . ? C10_1 Cr01 C13_1 80.34(11) . . ? C9_1 Cr01 C13_1 67.81(10) . . ? C11_1 Cr01 C13_1 66.01(11) . . ? C14_1 Cr01 C13_1 36.48(10) . . ? C12_1 Cr01 C13_1 36.76(12) . . ? C3_1 B1_1 C10_1 118.2(3) . . ? C3_1 B1_1 C1_1 122.2(3) . . ? C10_1 B1_1 C1_1 119.6(3) . . ? C8_1 B2_1 C2_1 123.1(3) . . ? C8_1 B2_1 C9_1 117.5(2) . . ? C2_1 B2_1 C9_1 119.3(3) . . ? B1_1 C1_1 H1A_1 109.5 . . ? B1_1 C1_1 H1B_1 109.5 . . ? H1A_1 C1_1 H1B_1 109.5 . . ? B1_1 C1_1 H1C_1 109.5 . . ? H1A_1 C1_1 H1C_1 109.5 . . ? H1B_1 C1_1 H1C_1 109.5 . . ? B2_1 C2_1 H2A_1 109.5 . . ? B2_1 C2_1 H2B_1 109.5 . . ? H2A_1 C2_1 H2B_1 109.5 . . ? B2_1 C2_1 H2C_1 109.5 . . ? H2A_1 C2_1 H2C_1 109.5 . . ? H2B_1 C2_1 H2C_1 109.5 . . ? C4_1 C3_1 C8_1 117.9(2) . . ? C4_1 C3_1 B1_1 121.1(3) . . ? C8_1 C3_1 B1_1 120.9(2) . . ? C5_1 C4_1 C3_1 123.5(3) . . ? C5_1 C4_1 H4_1 118.3 . . ? C3_1 C4_1 H4_1 118.3 . . ? C6_1 C5_1 C4_1 118.8(3) . . ? C6_1 C5_1 C15_1 121.4(3) . . ? C4_1 C5_1 C15_1 119.8(3) . . ? C5_1 C6_1 C7_1 118.6(3) . . ? C5_1 C6_1 C16_1 121.4(3) . . ? C7_1 C6_1 C16_1 120.0(3) . . ? C6_1 C7_1 C8_1 123.3(3) . . ? C6_1 C7_1 H7_1 118.4 . . ? C8_1 C7_1 H7_1 118.4 . . ? C7_1 C8_1 C3_1 117.9(2) . . ? C7_1 C8_1 B2_1 120.7(3) . . ? C3_1 C8_1 B2_1 121.5(2) . . ? C14_1 C9_1 C10_1 118.7(2) . . ? C14_1 C9_1 B2_1 120.1(3) . . ? C10_1 C9_1 B2_1 121.1(2) . . ? C14_1 C9_1 Cr01 72.60(16) . . ? C10_1 C9_1 Cr01 70.71(15) . . ? B2_1 C9_1 Cr01 123.9(2) . . ? C9_1 C10_1 C11_1 118.3(2) . . ? C9_1 C10_1 B1_1 120.1(2) . . ? C11_1 C10_1 B1_1 121.0(3) . . ? C9_1 C10_1 Cr01 71.16(15) . . ? C11_1 C10_1 Cr01 72.57(16) . . ? B1_1 C10_1 Cr01 120.3(2) . . ? C12_1 C11_1 C10_1 122.0(3) . . ? C12_1 C11_1 Cr01 73.06(17) . . ? C10_1 C11_1 Cr01 69.55(16) . . ? C12_1 C11_1 H11_1 118.1 . . ? C10_1 C11_1 H11_1 118.1 . . ? Cr01 C11_1 H11_1 118.1 . . ? C11_1 C12_1 C13_1 119.8(2) . . ? C11_1 C12_1 C17_1 119.8(3) . . ? C13_1 C12_1 C17_1 120.4(2) . . ? C11_1 C12_1 Cr01 70.56(16) . . ? C13_1 C12_1 Cr01 71.71(15) . . ? C17_1 C12_1 Cr01 131.2(2) . . ? C14_1 C13_1 C12_1 118.7(2) . . ? C14_1 C13_1 C18_1 120.2(3) . . ? C12_1 C13_1 C18_1 121.0(2) . . ? C14_1 C13_1 Cr01 70.60(16) . . ? C12_1 C13_1 Cr01 71.53(15) . . ? C18_1 C13_1 Cr01 131.5(2) . . ? C13_1 C14_1 C9_1 122.3(3) . . ? C13_1 C14_1 Cr01 72.92(16) . . ? C9_1 C14_1 Cr01 69.68(16) . . ? C13_1 C14_1 H14_1 117.9 . . ? C9_1 C14_1 H14_1 117.9 . . ? Cr01 C14_1 H14_1 117.9 . . ? C5_1 C15_1 H15A_1 109.5 . . ? C5_1 C15_1 H15B_1 109.5 . . ? H15A_1 C15_1 H15B_1 109.5 . . ? C5_1 C15_1 H15C_1 109.5 . . ? H15A_1 C15_1 H15C_1 109.5 . . ? H15B_1 C15_1 H15C_1 109.5 . . ? C6_1 C16_1 H16A_1 109.5 . . ? C6_1 C16_1 H16B_1 109.5 . . ? H16A_1 C16_1 H16B_1 109.5 . . ? C6_1 C16_1 H16C_1 109.5 . . ? H16A_1 C16_1 H16C_1 109.5 . . ? H16B_1 C16_1 H16C_1 109.5 . . ? C12_1 C17_1 H17A_1 109.5 . . ? C12_1 C17_1 H17B_1 109.5 . . ? H17A_1 C17_1 H17B_1 109.5 . . ? C12_1 C17_1 H17C_1 109.5 . . ? H17A_1 C17_1 H17C_1 109.5 . . ? H17B_1 C17_1 H17C_1 109.5 . . ? C13_1 C18_1 H18A_1 109.5 . . ? C13_1 C18_1 H18B_1 109.5 . . ? H18A_1 C18_1 H18B_1 109.5 . . ? C13_1 C18_1 H18C_1 109.5 . . ? H18A_1 C18_1 H18C_1 109.5 . . ? H18B_1 C18_1 H18C_1 109.5 . . ? O1_2 C1_2 Cr01 177.4(3) . . ? O2_2 C2_2 Cr01 178.8(3) . . ? O3_2 C3_2 Cr01 176.7(3) . . ? 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 Cr01 C1_2 1.843(3) . ? Cr01 C2_2 1.848(3) . ? Cr01 C3_2 1.849(3) . ? Cr01 C10_1 2.190(3) . ? Cr01 C9_1 2.196(3) . ? Cr01 C11_1 2.230(3) . ? Cr01 C14_1 2.234(3) . ? Cr01 C12_1 2.262(3) . ? Cr01 C13_1 2.264(3) . ? B1_1 C3_1 1.557(4) . ? B1_1 C10_1 1.571(4) . ? B1_1 C1_1 1.575(4) . ? B2_1 C8_1 1.555(4) . ? B2_1 C2_1 1.572(4) . ? B2_1 C9_1 1.573(4) . ? C1_1 H1A_1 0.9800 . ? C1_1 H1B_1 0.9800 . ? C1_1 H1C_1 0.9800 . ? C2_1 H2A_1 0.9800 . ? C2_1 H2B_1 0.9800 . ? C2_1 H2C_1 0.9800 . ? C3_1 C4_1 1.399(4) . ? C3_1 C8_1 1.421(4) . ? C4_1 C5_1 1.391(4) . ? C4_1 H4_1 0.9500 . ? C5_1 C6_1 1.391(5) . ? C5_1 C15_1 1.513(4) . ? C6_1 C7_1 1.400(4) . ? C6_1 C16_1 1.510(4) . ? C7_1 C8_1 1.400(4) . ? C7_1 H7_1 0.9500 . ? C9_1 C14_1 1.432(4) . ? C9_1 C10_1 1.432(4) . ? C10_1 C11_1 1.435(4) . ? C11_1 C12_1 1.403(4) . ? C11_1 H11_1 1.0000 . ? C12_1 C13_1 1.427(5) . ? C12_1 C17_1 1.510(4) . ? C13_1 C14_1 1.408(4) . ? C13_1 C18_1 1.508(4) . ? C14_1 H14_1 1.0000 . ? C15_1 H15A_1 0.9800 . ? C15_1 H15B_1 0.9800 . ? C15_1 H15C_1 0.9800 . ? C16_1 H16A_1 0.9800 . ? C16_1 H16B_1 0.9800 . ? C16_1 H16C_1 0.9800 . ? C17_1 H17A_1 0.9800 . ? C17_1 H17B_1 0.9800 . ? C17_1 H17C_1 0.9800 . ? C18_1 H18A_1 0.9800 . ? C18_1 H18B_1 0.9800 . ? C18_1 H18C_1 0.9800 . ? C1_2 O1_2 1.159(4) . ? O2_2 C2_2 1.153(4) . ? O3_2 C3_2 1.157(4) . ? 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 C10_1 B1_1 C3_1 C4_1 173.2(3) . . . . ? C1_1 B1_1 C3_1 C4_1 -5.7(5) . . . . ? C10_1 B1_1 C3_1 C8_1 -5.1(4) . . . . ? C1_1 B1_1 C3_1 C8_1 176.0(3) . . . . ? C8_1 C3_1 C4_1 C5_1 1.3(5) . . . . ? B1_1 C3_1 C4_1 C5_1 -177.0(3) . . . . ? C3_1 C4_1 C5_1 C6_1 0.3(5) . . . . ? C3_1 C4_1 C5_1 C15_1 179.1(3) . . . . ? C4_1 C5_1 C6_1 C7_1 -1.3(4) . . . . ? C15_1 C5_1 C6_1 C7_1 179.9(3) . . . . ? C4_1 C5_1 C6_1 C16_1 176.7(3) . . . . ? C15_1 C5_1 C6_1 C16_1 -2.1(4) . . . . ? C5_1 C6_1 C7_1 C8_1 0.7(5) . . . . ? C16_1 C6_1 C7_1 C8_1 -177.3(3) . . . . ? C6_1 C7_1 C8_1 C3_1 0.9(5) . . . . ? C6_1 C7_1 C8_1 B2_1 -179.9(3) . . . . ? C4_1 C3_1 C8_1 C7_1 -1.8(4) . . . . ? B1_1 C3_1 C8_1 C7_1 176.5(3) . . . . ? C4_1 C3_1 C8_1 B2_1 179.0(3) . . . . ? B1_1 C3_1 C8_1 B2_1 -2.7(4) . . . . ? C2_1 B2_1 C8_1 C7_1 8.9(5) . . . . ? C9_1 B2_1 C8_1 C7_1 -171.9(3) . . . . ? C2_1 B2_1 C8_1 C3_1 -171.9(3) . . . . ? C9_1 B2_1 C8_1 C3_1 7.3(4) . . . . ? C8_1 B2_1 C9_1 C14_1 -178.9(3) . . . . ? C2_1 B2_1 C9_1 C14_1 0.3(4) . . . . ? C8_1 B2_1 C9_1 C10_1 -3.8(4) . . . . ? C2_1 B2_1 C9_1 C10_1 175.4(3) . . . . ? C8_1 B2_1 C9_1 Cr01 -90.4(3) . . . . ? C2_1 B2_1 C9_1 Cr01 88.8(3) . . . . ? C14_1 C9_1 C10_1 C11_1 -0.6(4) . . . . ? B2_1 C9_1 C10_1 C11_1 -175.7(3) . . . . ? Cr01 C9_1 C10_1 C11_1 -57.1(2) . . . . ? C14_1 C9_1 C10_1 B1_1 171.3(3) . . . . ? B2_1 C9_1 C10_1 B1_1 -3.8(4) . . . . ? Cr01 C9_1 C10_1 B1_1 114.8(3) . . . . ? C14_1 C9_1 C10_1 Cr01 56.5(2) . . . . ? B2_1 C9_1 C10_1 Cr01 -118.6(3) . . . . ? C3_1 B1_1 C10_1 C9_1 8.4(4) . . . . ? C1_1 B1_1 C10_1 C9_1 -172.7(3) . . . . ? C3_1 B1_1 C10_1 C11_1 -180.0(3) . . . . ? C1_1 B1_1 C10_1 C11_1 -1.1(4) . . . . ? C3_1 B1_1 C10_1 Cr01 93.1(3) . . . . ? C1_1 B1_1 C10_1 Cr01 -88.0(3) . . . . ? C9_1 C10_1 C11_1 C12_1 3.2(4) . . . . ? B1_1 C10_1 C11_1 C12_1 -168.5(3) . . . . ? Cr01 C10_1 C11_1 C12_1 -53.1(3) . . . . ? C9_1 C10_1 C11_1 Cr01 56.4(2) . . . . ? B1_1 C10_1 C11_1 Cr01 -115.4(3) . . . . ? C10_1 C11_1 C12_1 C13_1 -2.6(4) . . . . ? Cr01 C11_1 C12_1 C13_1 -54.1(2) . . . . ? C10_1 C11_1 C12_1 C17_1 178.7(3) . . . . ? Cr01 C11_1 C12_1 C17_1 127.1(3) . . . . ? C10_1 C11_1 C12_1 Cr01 51.6(3) . . . . ? C11_1 C12_1 C13_1 C14_1 -0.8(4) . . . . ? C17_1 C12_1 C13_1 C14_1 178.0(3) . . . . ? Cr01 C12_1 C13_1 C14_1 -54.4(2) . . . . ? C11_1 C12_1 C13_1 C18_1 -178.5(3) . . . . ? C17_1 C12_1 C13_1 C18_1 0.2(4) . . . . ? Cr01 C12_1 C13_1 C18_1 127.9(3) . . . . ? C11_1 C12_1 C13_1 Cr01 53.6(2) . . . . ? C17_1 C12_1 C13_1 Cr01 -127.6(3) . . . . ? C12_1 C13_1 C14_1 C9_1 3.5(4) . . . . ? C18_1 C13_1 C14_1 C9_1 -178.8(3) . . . . ? Cr01 C13_1 C14_1 C9_1 -51.4(3) . . . . ? C12_1 C13_1 C14_1 Cr01 54.9(2) . . . . ? C18_1 C13_1 C14_1 Cr01 -127.4(3) . . . . ? C10_1 C9_1 C14_1 C13_1 -2.8(4) . . . . ? B2_1 C9_1 C14_1 C13_1 172.4(3) . . . . ? Cr01 C9_1 C14_1 C13_1 52.8(3) . . . . ? C10_1 C9_1 C14_1 Cr01 -55.5(2) . . . . ? B2_1 C9_1 C14_1 Cr01 119.6(3) . . . . ?