#------------------------------------------------------------------------------ #$Date: 2019-10-30 04:10:19 +0200 (Wed, 30 Oct 2019) $ #$Revision: 220518 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/25/1552505.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_1552505 _journal_paper_doi 10.1039/C9SC04053F _chemical_formula_moiety 'C17 H17 B Cr O3 S' _chemical_formula_sum 'C17 H17 B Cr O3 S' _chemical_formula_weight 364.17 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_method SHELXL-2013 _audit_update_record ; 2019-07-24 deposited with the CCDC. 2019-10-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.1274(16) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.6050(5) _cell_length_b 9.0305(5) _cell_length_c 15.7985(8) _cell_measurement_reflns_used 6815 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 29.12 _cell_measurement_theta_min 2.61 _cell_volume 1618.72(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0276 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 15315 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.242 _diffrn_reflns_theta_min 2.613 _exptl_absorpt_coefficient_mu 0.846 _exptl_absorpt_correction_type none _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.494 _exptl_crystal_description BLOCK _exptl_crystal_F_000 752 _exptl_crystal_size_max 0.153 _exptl_crystal_size_mid 0.081 _exptl_crystal_size_min 0.042 _refine_diff_density_max 0.344 _refine_diff_density_min -0.300 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 212 _refine_ls_number_reflns 2866 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0325 _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^)+(0.0301P)^2^+1.8332P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0727 _refine_ls_wR_factor_ref 0.0778 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2433 _reflns_number_total 2866 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc04053f2.cif _cod_data_source_block 2CrCO3 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'direct methods' was changed to 'direct'. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 1552505 _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. ; _shelxl_version_number 2013-3 _shelx_res_file ; TITL 2CrCO3 in P2(1)/c CELL 0.71073 11.60500 9.03050 15.79850 90.0000 102.1274 90.0000 ZERR 4.00 0.00050 0.00050 0.00080 0.0000 0.0016 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H B O S Cr UNIT 68 68 4 12 4 4 L.S. 16 ACTA BOND FMAP 2 PLAN 20 TEMP -123.150 WGHT 0.030100 1.833200 FVAR 0.15198 MOLE 1 CR1 6 0.292964 0.236335 0.561917 11.00000 0.01460 0.01381 = 0.01482 -0.00074 0.00397 0.00011 S1 5 0.403204 0.429518 0.651908 11.00000 0.01756 0.01897 = 0.02422 -0.00590 -0.00155 0.00257 C16 1 0.236217 0.095246 0.480723 11.00000 0.01928 0.01929 = 0.01801 0.00435 0.00591 0.00140 C15 1 0.342163 0.080137 0.637154 11.00000 0.01879 0.02313 = 0.01477 -0.00626 0.00427 -0.00003 C17 1 0.149353 0.237752 0.596691 11.00000 0.02657 0.01393 = 0.02353 0.00189 0.00692 0.00225 B1 3 0.273007 0.497925 0.575993 11.00000 0.01457 0.01366 = 0.02177 0.00244 0.00202 -0.00273 C1 1 0.253095 0.447216 0.482628 11.00000 0.02070 0.01376 = 0.01802 0.00286 0.00658 -0.00347 C2 1 0.335205 0.361340 0.448962 11.00000 0.02702 0.01587 = 0.02443 0.00020 0.01228 -0.00531 C4 1 0.474822 0.312659 0.590422 11.00000 0.01524 0.01642 = 0.03580 -0.00430 0.00655 -0.00048 C3 1 0.441473 0.299439 0.500495 11.00000 0.02165 0.01488 = 0.03270 -0.00119 0.01491 -0.00389 C5 1 0.196232 0.606344 0.618774 11.00000 0.01371 0.01644 = 0.02005 -0.00242 0.00126 -0.00193 C8 1 0.310119 0.329208 0.352781 11.00000 0.04849 0.03419 = 0.02223 -0.00159 0.01642 0.00035 AFIX 137 H8A 2 0.291144 0.224016 0.343011 11.00000 -1.50000 H8B 2 0.379751 0.353464 0.329543 11.00000 -1.50000 H8C 2 0.243224 0.389343 0.323529 11.00000 -1.50000 AFIX 0 C7 1 0.519364 0.204588 0.456114 11.00000 0.03335 0.02754 = 0.04188 -0.00057 0.02359 0.00438 AFIX 137 H7A 2 0.580188 0.156575 0.499947 11.00000 -1.50000 H7B 2 0.556895 0.267172 0.418992 11.00000 -1.50000 H7C 2 0.471247 0.128839 0.420778 11.00000 -1.50000 AFIX 0 C6 1 0.584661 0.244079 0.644807 11.00000 0.01807 0.02823 = 0.04641 -0.00961 -0.00176 0.00395 AFIX 137 H6A 2 0.589804 0.140016 0.628395 11.00000 -1.50000 H6B 2 0.581131 0.250213 0.706143 11.00000 -1.50000 H6C 2 0.654236 0.297560 0.635132 11.00000 -1.50000 AFIX 0 C14 1 0.175657 0.583639 0.701998 11.00000 0.01886 0.02155 = 0.02093 0.00057 -0.00056 0.00300 AFIX 43 H14 2 0.206105 0.497250 0.733142 11.00000 -1.20000 AFIX 0 C10 1 0.149862 0.735279 0.575869 11.00000 0.02224 0.01849 = 0.02481 -0.00029 0.00532 -0.00152 AFIX 43 H10 2 0.162521 0.754599 0.519417 11.00000 -1.20000 AFIX 0 C12 1 0.066862 0.809698 0.696332 11.00000 0.01930 0.02569 = 0.03261 -0.01299 0.00438 0.00343 AFIX 43 H12 2 0.022978 0.878313 0.722489 11.00000 -1.20000 AFIX 0 C11 1 0.085838 0.835585 0.613797 11.00000 0.02368 0.01612 = 0.03682 -0.00219 0.00059 0.00180 AFIX 43 H11 2 0.054864 0.922280 0.583223 11.00000 -1.20000 AFIX 0 C13 1 0.112083 0.683983 0.739897 11.00000 0.02366 0.03245 = 0.01878 -0.00607 0.00375 0.00372 AFIX 43 H13 2 0.099564 0.665872 0.796514 11.00000 -1.20000 AFIX 0 C9 1 0.137888 0.488704 0.423096 11.00000 0.02881 0.02204 = 0.01839 0.00176 0.00352 -0.00166 AFIX 137 H9A 2 0.151072 0.570698 0.385614 11.00000 -1.50000 H9B 2 0.081089 0.519202 0.457691 11.00000 -1.50000 H9C 2 0.106798 0.403115 0.387381 11.00000 -1.50000 AFIX 0 O1 4 0.371263 -0.019153 0.681691 11.00000 0.03669 0.02624 = 0.02121 0.00629 0.00453 0.01070 O3 4 0.061268 0.235823 0.618456 11.00000 0.02601 0.03305 = 0.05167 0.00489 0.02345 0.00309 O2 4 0.203273 0.004556 0.429444 11.00000 0.03985 0.02441 = 0.02512 -0.00725 0.00278 -0.00428 HKLF 4 REM 2CrCO3 in P2(1)/c REM R1 = 0.0325 for 2433 Fo > 4sig(Fo) and 0.0440 for all 2866 data REM 212 parameters refined using 0 restraints END WGHT 0.0300 1.8464 REM Highest difference peak 0.344, deepest hole -0.300, 1-sigma level 0.061 Q1 1 0.4403 0.3546 0.6153 11.00000 0.05 0.34 Q2 1 0.3150 0.4124 0.3215 11.00000 0.05 0.33 Q3 1 0.3476 0.4732 0.6114 11.00000 0.05 0.31 Q4 1 0.2227 0.5438 0.5979 11.00000 0.05 0.31 Q5 1 0.2343 0.3045 0.3313 11.00000 0.05 0.31 Q6 1 0.4415 0.2794 0.5465 11.00000 0.05 0.30 Q7 1 0.2444 0.2440 0.5009 11.00000 0.05 0.29 Q8 1 0.2054 0.4693 0.4565 11.00000 0.05 0.29 Q9 1 0.1692 0.8538 0.6214 11.00000 0.05 0.27 Q10 1 0.3191 0.3541 0.4007 11.00000 0.05 0.27 Q11 1 0.1964 0.5995 0.6570 11.00000 0.05 0.26 Q12 1 0.2586 0.4836 0.5199 11.00000 0.05 0.25 Q13 1 0.3018 0.4321 0.4617 11.00000 0.05 0.25 Q14 1 0.1070 0.2299 0.6579 11.00000 0.05 0.25 Q15 1 0.5347 0.1057 0.4763 11.00000 0.05 0.24 Q16 1 0.1588 0.6497 0.5966 11.00000 0.05 0.24 Q17 1 0.4800 0.2637 0.4825 11.00000 0.05 0.24 Q18 1 0.3579 0.2650 0.3384 11.00000 0.05 0.24 Q19 1 0.5240 0.2882 0.6173 11.00000 0.05 0.23 Q20 1 0.2758 0.3786 0.4755 11.00000 0.05 0.23 ; _shelx_res_checksum 19280 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 Cr1 Cr 0.29296(3) 0.23633(4) 0.56192(2) 0.01428(12) Uani 1 1 d . . S1 S 0.40320(5) 0.42952(7) 0.65191(4) 0.02112(16) Uani 1 1 d . . C16 C 0.2362(2) 0.0952(3) 0.48072(15) 0.0186(5) Uani 1 1 d . . C15 C 0.3422(2) 0.0801(3) 0.63715(14) 0.0188(5) Uani 1 1 d . . C17 C 0.1494(2) 0.2378(3) 0.59669(15) 0.0211(5) Uani 1 1 d . . B1 B 0.2730(2) 0.4979(3) 0.57599(17) 0.0169(6) Uani 1 1 d . . C1 C 0.2531(2) 0.4472(2) 0.48263(14) 0.0171(5) Uani 1 1 d . . C2 C 0.3352(2) 0.3613(3) 0.44896(16) 0.0214(5) Uani 1 1 d . . C4 C 0.4748(2) 0.3127(3) 0.59042(16) 0.0223(5) Uani 1 1 d . . C3 C 0.4415(2) 0.2994(3) 0.50049(16) 0.0217(5) Uani 1 1 d . . C5 C 0.19623(19) 0.6063(2) 0.61877(14) 0.0171(5) Uani 1 1 d . . C8 C 0.3101(3) 0.3292(3) 0.35278(16) 0.0337(7) Uani 1 1 d . . H8A H 0.2911 0.2240 0.3430 0.050 Uiso 1 1 calc R U H8B H 0.3798 0.3535 0.3295 0.050 Uiso 1 1 calc R U H8C H 0.2432 0.3893 0.3235 0.050 Uiso 1 1 calc R U C7 C 0.5194(2) 0.2046(3) 0.45611(18) 0.0320(6) Uani 1 1 d . . H7A H 0.5802 0.1566 0.4999 0.048 Uiso 1 1 calc R U H7B H 0.5569 0.2672 0.4190 0.048 Uiso 1 1 calc R U H7C H 0.4712 0.1288 0.4208 0.048 Uiso 1 1 calc R U C6 C 0.5847(2) 0.2441(3) 0.64481(19) 0.0322(6) Uani 1 1 d . . H6A H 0.5898 0.1400 0.6284 0.048 Uiso 1 1 calc R U H6B H 0.5811 0.2502 0.7061 0.048 Uiso 1 1 calc R U H6C H 0.6542 0.2976 0.6351 0.048 Uiso 1 1 calc R U C14 C 0.1757(2) 0.5836(3) 0.70200(15) 0.0211(5) Uani 1 1 d . . H14 H 0.2061 0.4973 0.7331 0.025 Uiso 1 1 calc R U C10 C 0.1499(2) 0.7353(3) 0.57587(16) 0.0218(5) Uani 1 1 d . . H10 H 0.1625 0.7546 0.5194 0.026 Uiso 1 1 calc R U C12 C 0.0669(2) 0.8097(3) 0.69633(17) 0.0260(6) Uani 1 1 d . . H12 H 0.0230 0.8783 0.7225 0.031 Uiso 1 1 calc R U C11 C 0.0858(2) 0.8356(3) 0.61380(17) 0.0264(6) Uani 1 1 d . . H11 H 0.0549 0.9223 0.5832 0.032 Uiso 1 1 calc R U C13 C 0.1121(2) 0.6840(3) 0.73990(16) 0.0251(6) Uani 1 1 d . . H13 H 0.0996 0.6659 0.7965 0.030 Uiso 1 1 calc R U C9 C 0.1379(2) 0.4887(3) 0.42310(15) 0.0233(6) Uani 1 1 d . . H9A H 0.1511 0.5707 0.3856 0.035 Uiso 1 1 calc R U H9B H 0.0811 0.5192 0.4577 0.035 Uiso 1 1 calc R U H9C H 0.1068 0.4031 0.3874 0.035 Uiso 1 1 calc R U O1 O 0.37126(16) -0.0192(2) 0.68169(11) 0.0283(4) Uani 1 1 d . . O3 O 0.06127(16) 0.2358(2) 0.61846(13) 0.0347(5) Uani 1 1 d . . O2 O 0.20327(16) 0.0046(2) 0.42944(11) 0.0304(4) 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 Cr1 0.0146(2) 0.0138(2) 0.0148(2) -0.00074(15) 0.00397(14) 0.00011(15) S1 0.0176(3) 0.0190(3) 0.0242(3) -0.0059(3) -0.0016(2) 0.0026(2) C16 0.0193(12) 0.0193(13) 0.0180(12) 0.0044(11) 0.0059(9) 0.0014(10) C15 0.0188(12) 0.0231(13) 0.0148(12) -0.0063(11) 0.0043(9) 0.0000(10) C17 0.0266(14) 0.0139(12) 0.0235(13) 0.0019(10) 0.0069(10) 0.0022(10) B1 0.0146(13) 0.0137(13) 0.0218(14) 0.0024(11) 0.0020(10) -0.0027(10) C1 0.0207(12) 0.0138(12) 0.0180(12) 0.0029(10) 0.0066(9) -0.0035(10) C2 0.0270(13) 0.0159(12) 0.0244(13) 0.0002(10) 0.0123(10) -0.0053(10) C4 0.0152(12) 0.0164(12) 0.0358(15) -0.0043(11) 0.0065(10) -0.0005(10) C3 0.0217(13) 0.0149(12) 0.0327(14) -0.0012(11) 0.0149(11) -0.0039(10) C5 0.0137(11) 0.0164(12) 0.0200(12) -0.0024(10) 0.0013(9) -0.0019(9) C8 0.0485(17) 0.0342(16) 0.0222(14) -0.0016(12) 0.0164(12) 0.0003(13) C7 0.0333(15) 0.0275(15) 0.0419(16) -0.0006(13) 0.0236(13) 0.0044(12) C6 0.0181(13) 0.0282(15) 0.0464(17) -0.0096(13) -0.0018(11) 0.0039(11) C14 0.0189(12) 0.0216(13) 0.0209(13) 0.0006(10) -0.0006(10) 0.0030(10) C10 0.0222(13) 0.0185(13) 0.0248(13) -0.0003(10) 0.0053(10) -0.0015(10) C12 0.0193(13) 0.0257(14) 0.0326(15) -0.0130(12) 0.0044(11) 0.0034(11) C11 0.0237(14) 0.0161(13) 0.0368(15) -0.0022(11) 0.0006(11) 0.0018(10) C13 0.0237(13) 0.0325(15) 0.0188(13) -0.0061(11) 0.0038(10) 0.0037(11) C9 0.0288(14) 0.0220(13) 0.0184(13) 0.0018(10) 0.0035(10) -0.0017(11) O1 0.0367(11) 0.0262(10) 0.0212(9) 0.0063(8) 0.0045(8) 0.0107(8) O3 0.0260(10) 0.0330(11) 0.0517(12) 0.0049(9) 0.0235(9) 0.0031(8) O2 0.0399(11) 0.0244(10) 0.0251(10) -0.0072(8) 0.0028(8) -0.0043(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C16 Cr1 C15 86.37(10) C16 Cr1 C17 89.94(10) C15 Cr1 C17 89.44(10) C16 Cr1 C4 123.81(10) C15 Cr1 C4 87.34(10) C17 Cr1 C4 145.75(10) C16 Cr1 C3 94.03(9) C15 Cr1 C3 108.19(10) C17 Cr1 C3 162.12(10) C4 Cr1 C3 37.02(9) C16 Cr1 C2 84.24(9) C15 Cr1 C2 143.14(9) C17 Cr1 C2 126.03(10) C4 Cr1 C2 69.01(9) C3 Cr1 C2 37.56(9) C16 Cr1 C1 101.27(9) C15 Cr1 C1 171.70(9) C17 Cr1 C1 93.77(9) C4 Cr1 C1 85.70(9) C3 Cr1 C1 68.36(8) C2 Cr1 C1 36.48(8) C16 Cr1 B1 136.58(10) C15 Cr1 B1 135.64(9) C17 Cr1 B1 81.68(9) C4 Cr1 B1 77.07(9) C3 Cr1 B1 83.47(9) C2 Cr1 B1 67.63(9) C1 Cr1 B1 37.83(8) C16 Cr1 S1 167.21(7) C15 Cr1 S1 96.74(7) C17 Cr1 S1 102.46(8) C4 Cr1 S1 44.34(6) C3 Cr1 S1 73.20(7) C2 Cr1 S1 85.90(6) C1 Cr1 S1 75.10(6) B1 Cr1 S1 44.51(6) C4 S1 B1 105.19(12) C4 S1 Cr1 59.92(8) B1 S1 Cr1 66.35(8) O2 C16 Cr1 178.2(2) O1 C15 Cr1 178.0(2) O3 C17 Cr1 178.7(2) C1 B1 C5 128.6(2) C1 B1 S1 118.20(18) C5 B1 S1 113.21(17) C1 B1 Cr1 66.94(13) C5 B1 Cr1 137.07(17) S1 B1 Cr1 69.14(9) C2 C1 C9 118.6(2) C2 C1 B1 123.7(2) C9 C1 B1 117.7(2) C2 C1 Cr1 70.91(13) C9 C1 Cr1 126.99(15) B1 C1 Cr1 75.22(13) C1 C2 C3 124.3(2) C1 C2 C8 118.6(2) C3 C2 C8 117.0(2) C1 C2 Cr1 72.61(13) C3 C2 Cr1 70.15(13) C8 C2 Cr1 132.19(18) C3 C4 C6 124.3(2) C3 C4 S1 123.46(19) C6 C4 S1 111.84(18) C3 C4 Cr1 73.32(14) C6 C4 Cr1 130.78(18) S1 C4 Cr1 75.74(9) C4 C3 C2 124.3(2) C4 C3 C7 116.9(2) C2 C3 C7 118.7(2) C4 C3 Cr1 69.66(13) C2 C3 Cr1 72.29(13) C7 C3 Cr1 130.39(17) C10 C5 C14 117.0(2) C10 C5 B1 120.4(2) C14 C5 B1 122.5(2) C13 C14 C5 121.5(2) C11 C10 C5 121.5(2) C13 C12 C11 119.4(2) C10 C11 C12 120.1(2) C12 C13 C14 120.5(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cr1 C16 1.830(2) Cr1 C15 1.856(3) Cr1 C17 1.861(3) Cr1 C4 2.175(2) Cr1 C3 2.222(2) Cr1 C2 2.251(2) Cr1 C1 2.273(2) Cr1 B1 2.389(3) Cr1 S1 2.4366(7) S1 C4 1.757(2) S1 B1 1.828(3) C16 O2 1.159(3) C15 O1 1.146(3) C17 O3 1.145(3) B1 C1 1.515(3) B1 C5 1.569(3) C1 C2 1.416(3) C1 C9 1.511(3) C2 C3 1.440(4) C2 C8 1.514(3) C4 C3 1.397(3) C4 C6 1.512(3) C3 C7 1.519(3) C5 C10 1.397(3) C5 C14 1.400(3) C14 C13 1.382(3) C10 C11 1.385(3) C12 C13 1.373(4) C12 C11 1.387(4)