#------------------------------------------------------------------------------ #$Date: 2020-03-27 03:33:16 +0200 (Fri, 27 Mar 2020) $ #$Revision: 249761 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557662.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_1557662 loop_ _publ_author_name 'Chen, Xue' 'Liu, Zheng-Fei' 'Jin, Wei Jun' _publ_section_title ; The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids. ; _journal_name_full 'The journal of physical chemistry. A' _journal_paper_doi 10.1021/acs.jpca.9b11943 _journal_year 2020 _chemical_formula_moiety 'C9 H12 B N O3' _chemical_formula_sum 'C9 H12 B N O3' _chemical_formula_weight 193.02 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_Int_Tables_number 61 _audit_creation_date 2019-05-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.5309(4) _cell_length_b 7.6740(3) _cell_length_c 21.8978(14) _cell_measurement_reflns_used 2707 _cell_measurement_temperature 100.2(10) _cell_measurement_theta_max 71.5740 _cell_measurement_theta_min 4.0290 _cell_volume 1937.70(16) _computing_cell_refinement 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.2(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.3127 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.9786 _diffrn_measured_fraction_theta_max 0.9786 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -113.00 -16.00 1.00 2.91 -- -39.74 -37.00-150.00 97 2 \w -113.00 -86.00 1.00 2.91 -- -39.74 -37.00 120.00 27 3 \w -129.00 -65.00 1.00 2.91 -- -39.74-178.00-120.00 64 4 \w 31.00 66.00 1.00 2.91 -- 39.74 -99.00-180.00 35 5 \w 30.00 70.00 1.00 11.63 -- 104.69 -77.00 60.00 40 6 \w 110.00 167.00 1.00 11.63 -- 104.69 108.00 156.00 57 7 \w 29.00 109.00 1.00 11.63 -- 104.69 -30.00 150.00 80 8 \w 71.00 105.00 1.00 11.63 -- 104.69-108.00 58.00 34 9 \w 39.00 129.00 1.00 11.63 -- 104.69 -45.00 60.00 90 10 \w 71.00 135.00 1.00 11.63 -- 104.69 -77.00 60.00 64 11 \w 32.00 131.00 1.00 11.63 -- 104.69 -45.00-120.00 99 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0971776000 _diffrn_orient_matrix_UB_12 0.1251403000 _diffrn_orient_matrix_UB_13 0.0201917000 _diffrn_orient_matrix_UB_21 -0.0495136000 _diffrn_orient_matrix_UB_22 -0.0006514000 _diffrn_orient_matrix_UB_23 -0.0653863000 _diffrn_orient_matrix_UB_31 -0.0772794000 _diffrn_orient_matrix_UB_32 -0.1568083000 _diffrn_orient_matrix_UB_33 0.0163652000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0922 _diffrn_reflns_av_unetI/netI 0.0660 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 7124 _diffrn_reflns_theta_full 72.4560 _diffrn_reflns_theta_max 72.46 _diffrn_reflns_theta_min 4.04 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.802 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.42756 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.3231 _exptl_crystal_description plate _exptl_crystal_F_000 818.8485 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.4370 _refine_diff_density_min -0.4422 _refine_diff_density_rms 0.1105 _refine_ls_d_res_high 0.8085 _refine_ls_d_res_low 10.9489 _refine_ls_goodness_of_fit_ref 1.0643 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 18 _refine_ls_number_parameters 134 _refine_ls_number_reflns 1878 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0643 _refine_ls_R_factor_all 0.0883 _refine_ls_R_factor_gt 0.0760 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1572P)^2^+0.2350P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2048 _refine_ls_wR_factor_ref 0.2302 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 14 _reflns_limit_h_min 0 _reflns_limit_k_max 9 _reflns_limit_k_min 0 _reflns_limit_l_max 26 _reflns_limit_l_min 0 _reflns_number_gt 1526 _reflns_number_total 1878 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL 20190515b_a.res in Pbca REM Old TITL 20190515b in Pbca #61 REM SHELXT solution in Pbca REM R1 0.150, Rweak 0.103, Alpha 0.015, Orientation as input REM Formula found by SHELXT: C1 N O3 CELL 1.54184 11.5309 7.674 21.8978 90 90 90 ZERR 8 0.0004 0.0003 0.0014 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B N O UNIT 72 88 8 8 24 L.S. 4 PLAN 5 BOND $H LIST 6 MORE -1 CONF fmap 2 ACTA WGHT 0.157233 0.235045 FVAR 0.408183 REM REM REM O2 5 0.36576 0.53475 0.05370 11.00000 0.01451 0.01986 0.02813 = 0.00331 0.00038 0.00433 AFIX 147 H2 2 0.39221 0.54410 0.01909 11.00000 -1.50000 AFIX 0 O3 5 0.55194 0.41633 0.06575 11.00000 0.01111 0.02364 0.02351 = 0.00291 -0.00211 0.00103 O1 5 0.23059 0.32159 0.36352 11.00000 0.01014 0.03207 0.02985 = -0.00232 0.00358 -0.00044 N1 4 0.41263 0.37894 0.39512 11.00000 0.01176 0.01440 0.02554 = -0.00003 -0.00122 0.00172 C8 1 0.48774 0.33231 0.19833 11.00000 0.01005 0.00851 0.02710 = 0.00091 0.00211 0.00071 AFIX 43 H8 2 0.55337 0.27912 0.18215 11.00000 -1.20000 AFIX 0 C4 1 0.36472 0.38869 0.28538 11.00000 0.00950 0.01120 0.02357 = -0.00257 0.00040 -0.00312 C9 1 0.46313 0.31145 0.25957 11.00000 0.01074 0.00873 0.02465 = 0.00136 -0.00253 0.00120 AFIX 43 H9 2 0.51244 0.24539 0.28393 11.00000 -1.20000 AFIX 0 C7 1 0.41606 0.43208 0.15966 11.00000 0.01024 0.00683 0.02511 = -0.00127 -0.00062 -0.00287 C5 1 0.29050 0.48362 0.24787 11.00000 0.00859 0.01124 0.02817 = -0.00250 -0.00088 0.00026 AFIX 43 H5 2 0.22355 0.53269 0.26415 11.00000 -1.20000 AFIX 0 C6 1 0.31567 0.50564 0.18628 11.00000 0.00939 0.00907 0.02897 = 0.00014 -0.00483 0.00007 AFIX 43 H6 2 0.26532 0.57023 0.16202 11.00000 -1.20000 AFIX 0 C3 1 0.33203 0.36323 0.35063 11.00000 0.01116 0.01085 0.02715 = -0.00371 -0.00083 0.00119 C2 1 0.52898 0.45305 0.38734 11.00000 0.01428 0.01468 0.03167 = 0.00127 -0.00649 -0.00610 AFIX 137 H2a 2 0.54015 0.48517 0.34538 11.00000 -1.50000 H2b 2 0.53687 0.55438 0.41272 11.00000 -1.50000 H2c 2 0.58607 0.36811 0.39884 11.00000 -1.50000 AFIX 0 C1 1 0.37738 0.35008 0.45802 11.00000 0.02132 0.02405 0.02255 = -0.00041 -0.00130 0.00075 AFIX 137 H1a 2 0.34797 0.45677 0.47488 11.00000 -1.50000 H1b 2 0.31792 0.26258 0.45926 11.00000 -1.50000 H1c 2 0.44295 0.31182 0.48147 11.00000 -1.50000 AFIX 0 B1 3 0.44626 0.46167 0.09062 11.00000 0.01203 0.00896 0.02408 = -0.00307 -0.00177 -0.00180 H3 2 0.60702 0.39421 0.09434 11.00000 0.06264 HKLF 4 END Q1 1 0.444444 0.375 0.055556 11 0.05 0.44 Q2 1 0.361111 0.458333 0.319444 11 0.05 0.39 Q3 1 0.416667 0.5 0.125 11 0.05 0.36 Q4 1 0.333333 0.416667 0.375 11 0.05 0.35 Q5 1 0.388889 0.541667 -0.013889 11 0.05 0.35 Q6 1 0.416667 0.5 0.361111 11 0.05 0.35 Q7 1 0.472222 0.416667 0.166667 11 0.05 0.35 Q8 1 0.361111 0.625 0.083333 11 0.05 0.34 Q9 1 0.305556 0.5 0.194444 11 0.05 0.32 Q10 1 0.25 0.333333 0.430556 11 0.05 0.32 Q11 1 0.555556 0.416667 0.069444 11 0.05 0.31 Q12 1 0.25 0.5 0.305556 11 0.05 0.31 Q13 1 0.5 0.625 -0.013889 11 0.05 0.31 Q14 1 0.222222 0.375 0.319444 11 0.05 0.31 Q15 1 0.361111 0.416667 0.097222 11 0.05 0.31 Q16 1 0.333333 0.25 0.388889 11 0.05 0.3 Q17 1 0.583333 0.208333 0.458333 11 0.05 0.3 Q18 1 0.5 0.5 0 11 0.05 0.3 Q19 1 0.527778 0.333333 0.138889 11 0.05 0.29 Q20 1 0.277778 0.375 0.277778 11 0.05 0.28 REM The information below was added by Olex2. REM REM R1 = 0.0760 for 1526 Fo > 4sig(Fo) and 0.0883 for all 1878 data REM 134 parameters refined using 0 restraints REM Highest difference peak 0.4370, deepest hole -0.4422 REM Mean Shift 0.0000, Max Shift 0.0000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0883 REM R1_gt = 0.0760 REM wR_ref = 0.2302 REM GOOF = 1.0643 REM Shift_max = 0.0000 REM Shift_mean = 0.0000 REM Reflections_all = 1878 REM Reflections_gt = 1526 REM Parameters = 134 REM Hole = -0.4422 REM Peak = 0.4370 REM Flack = n/a ; _cod_data_source_file jp9b11943_si_003.cif _cod_data_source_block 20190515b _cod_database_code 1557662 _chemical_oxdiff_formula C1H1N1O1B1 _reflns_odcompleteness_completeness 99.45 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: C8(H8), C9(H9), C5(H5), C6(H6) 2.b Idealised Me refined as rotating group: C2(H2a,H2b,H2c), C1(H1a,H1b,H1c) 2.c Idealised tetrahedral OH refined as rotating group: O2(H2) ; _iucr_refine_fcf_details ; data_20190515b _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 5 -x,-y,-z 6 -x-1/2,y-1/2,z 7 x,-y-1/2,z-1/2 8 x-1/2,y,-z-1/2 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_H-M_alt 'P b c a' _space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 _cell_length_a 11.5309(4) _cell_length_b 7.6740(3) _cell_length_c 21.8978(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1937.70(16) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status 0 0 2 4290.890 3131.320 71.783 0.017 o 0 0 4 4491.240 3375.180 107.975 0.016 o 0 0 6 6978.530 5175.040 171.775 0.006 o 0 0 8 447.601 436.640 59.359 0.788 o 0 0 10 5023.010 4743.680 231.254 0.010 o 0 0 12 339.812 342.590 73.344 0.805 o 0 0 14 169.507 168.714 63.861 1.389 o 0 0 16 280.458 316.018 128.621 0.358 o 0 0 18 0.246 -4.137 18.238 20.143 o 0 0 20 2610.250 1981.780 132.282 0.042 o 0 0 22 134.064 47.055 20.227 9.483 o 0 0 24 77.260 17.226 15.485 20.048 o 0 2 0 22566.200 21641.900 341.449 0.001 o 0 2 1 61066.100 59845.200 412.185 0.000 o 0 2 2 1162.110 1162.270 94.350 0.157 o 0 2 3 7385.670 7345.510 285.902 0.005 o 0 2 4 326.333 274.365 28.047 2.081 o 0 2 5 78.785 96.139 17.200 13.605 o 0 2 6 3092.960 2743.950 106.254 0.029 o 0 2 7 1038.900 957.732 65.240 0.225 o 0 2 8 2918.140 2820.890 116.358 0.030 o 0 2 9 477.829 468.834 49.468 0.824 o 0 2 10 99.974 96.211 42.794 3.198 o 0 2 11 44.698 62.180 34.811 5.208 o 0 2 12 1290.530 1372.850 118.050 0.117 o 0 2 13 271.905 259.131 55.110 1.376 o 0 2 14 642.420 685.422 62.135 0.457 o 0 2 15 188.001 205.159 36.808 2.878 o 0 2 16 202.712 312.430 42.322 2.054 o 0 2 17 132.156 89.697 27.515 5.935 o 0 2 18 680.710 794.775 112.056 0.263 o 0 2 19 367.260 275.488 68.842 0.879 o 0 2 20 109.976 63.920 9.903 19.613 o 0 2 21 548.118 407.711 79.345 0.531 o 0 2 22 156.372 149.762 28.764 4.618 o 0 2 23 38.758 45.555 22.747 11.784 o 0 2 24 16.630 16.505 13.384 35.299 o 0 2 25 89.261 111.516 25.688 7.334 o 0 2 26 25.757 4.201 5.882 141.113 o 0 4 0 933.403 959.648 96.271 0.213 o 0 4 1 489.882 422.293 55.517 0.780 o 0 4 2 172.634 168.849 35.124 3.350 o 0 4 3 907.886 909.948 87.885 0.236 o 0 4 4 1871.260 1796.490 130.332 0.066 o 0 4 5 95.884 87.654 29.942 5.915 o 0 4 6 84.661 72.774 27.517 7.150 o 0 4 7 1065.830 896.267 133.543 0.155 o 0 4 8 17.854 3.001 10.263 59.575 o 0 4 9 1822.490 1629.400 192.962 0.059 o 0 4 10 98.101 106.206 21.704 8.983 o 0 4 11 112.809 120.051 19.367 9.175 o 0 4 12 842.834 974.468 60.167 0.288 o 0 4 13 977.465 1262.840 66.816 0.202 o 0 4 14 1182.250 1452.400 103.800 0.131 o 0 4 15 410.272 472.737 42.859 1.026 o 0 4 16 1386.860 1779.420 116.947 0.094 o 0 4 17 465.532 626.389 51.996 0.706 o 0 4 18 235.839 320.525 52.997 1.458 o 0 4 19 989.702 1702.620 358.525 0.040 o 0 4 20 41.185 7.202 21.967 13.098 o 0 4 21 136.952 134.632 29.199 4.989 o 0 4 22 104.489 98.554 35.591 4.322 o 0 4 23 370.686 482.795 50.956 0.984 o 0 4 24 41.233 35.171 11.344 38.095 o 0 6 0 1723.220 1860.970 132.072 0.070 o 0 6 1 3.192 13.864 7.644 109.604 o 0 6 2 1181.430 1442.420 77.594 0.145 o 0 6 3 417.211 470.291 40.979 1.038 o 0 6 4 361.061 418.355 27.579 1.515 o 0 6 5 161.894 173.832 19.078 6.187 o 0 6 6 91.125 150.408 23.130 7.747 o 0 6 7 1455.120 1480.240 65.913 0.116 o 0 6 8 259.023 287.900 29.608 2.460 o 0 6 9 130.263 164.280 25.448 5.695 o 0 6 10 97.811 142.353 27.969 5.970 o 0 6 11 154.330 163.055 21.572 6.018 o 0 6 12 164.651 216.030 39.643 2.756 o 0 6 13 1216.910 1466.270 101.733 0.128 o 0 6 14 614.540 760.144 73.043 0.410 o 0 6 15 8.743 4.321 8.583 87.394 o 0 6 16 515.769 658.891 66.381 0.541 o 0 6 17 710.313 957.607 75.684 0.312 o 0 6 18 1776.460 2659.870 120.939 0.055 o 0 6 19 15.037 23.588 11.404 47.139 o 0 8 0 39.579 69.076 31.390 6.338 o 0 8 1 183.971 124.137 22.064 5.629 o 0 8 2 39.460 31.946 6.381 80.572 o 0 8 3 5.168 -2.455 11.224 52.736 o 0 8 4 64.154 49.804 13.343 24.007 o 0 8 5 201.392 198.783 20.697 4.560 o 0 8 6 12.308 19.283 7.629 100.117 o 0 8 7 345.987 348.817 62.720 0.959 o 0 8 8 33.051 29.319 25.568 9.765 o 0 8 9 128.984 156.101 21.248 7.018 o 0 8 10 244.636 282.259 26.313 2.806 o 0 8 11 166.450 161.262 18.846 6.294 o 0 8 12 55.902 18.622 18.756 16.395 o 0 8 13 316.883 347.811 42.914 1.468 o 0 8 14 74.259 89.129 21.307 10.675 o 1 0 2 4597.510 4055.010 329.446 0.011 o 1 0 4 66.638 42.889 8.294 39.926 o 1 0 6 2728.690 2237.540 65.996 0.040 o 1 0 8 20.089 11.383 5.643 155.192 o 1 0 10 6453.170 6347.250 158.069 0.006 o 1 0 12 1694.370 1557.450 112.735 0.083 o 1 0 14 14.963 33.851 30.310 7.168 o 1 0 16 837.412 824.529 164.745 0.151 o 1 0 18 246.657 269.761 40.742 2.019 o 1 0 20 40.022 32.355 34.721 5.365 o 1 0 22 62.483 34.512 13.089 26.417 o 1 0 24 14.315 3.143 2.778 516.365 o 1 0 26 231.687 89.369 24.668 4.494 o 1 1 1 2054.890 2383.450 51.590 0.056 o 1 1 2 312.103 287.404 22.598 2.339 o 1 1 3 267.738 219.210 20.323 3.290 o 1 1 4 980.354 780.730 49.691 0.287 o 1 1 5 807.777 687.990 26.677 0.433 o 1 1 6 51.289 49.853 8.094 47.434 o 1 1 7 3502.710 3093.870 65.901 0.023 o 1 1 8 90.999 122.861 14.437 13.743 o 1 1 9 11283.500 10634.900 143.738 0.002 o 1 1 10 4123.810 3988.150 110.130 0.016 o 1 1 11 194.700 192.979 26.137 4.036 o 1 1 12 0.097 8.936 7.076 131.369 o 1 1 13 904.572 907.581 66.698 0.269 o 1 1 14 361.697 375.930 41.325 1.310 o 1 1 15 1468.140 1676.880 56.271 0.108 o 1 1 16 1349.070 1505.580 70.330 0.125 o 1 1 17 18.949 17.244 8.511 78.735 o 1 1 18 107.750 83.715 18.176 11.174 o 1 1 19 44.157 19.927 9.574 50.639 o 1 1 20 22.412 2.499 10.283 57.969 o 1 1 21 25.422 9.987 10.163 56.687 o 1 1 22 15.526 5.093 6.222 148.455 o 1 1 23 2.513 4.197 6.537 153.398 o 1 1 24 4.403 4.132 6.422 156.878 o 1 1 25 7.275 -6.195 4.417 315.686 o 1 1 26 4.232 0.285 8.883 83.975 o 1 2 1 13296.000 13865.900 155.550 0.001 o 1 2 2 10899.200 11338.000 146.960 0.002 o 1 2 3 1561.640 1584.650 58.950 0.104 o 1 2 4 84.102 87.584 13.878 17.079 o 1 2 5 91.018 93.938 15.769 13.976 o 1 2 6 150.526 135.599 22.348 6.338 o 1 2 7 5.298 8.746 7.190 123.541 o 1 2 8 1731.240 1528.590 79.642 0.089 o 1 2 9 35.683 14.457 7.087 86.830 o 1 2 10 4.829 13.964 8.324 92.217 o 1 2 11 3114.130 3201.790 114.892 0.026 o 1 2 12 113.089 124.651 29.781 5.350 o 1 2 13 1.158 9.784 7.708 110.283 o 1 2 14 328.347 359.807 29.465 1.770 o 1 2 15 195.054 227.070 27.561 3.614 o 1 2 16 89.873 119.219 21.733 9.040 o 1 2 17 89.556 92.868 18.754 11.630 o 1 2 18 2.577 16.484 18.120 20.225 o 1 2 19 80.034 35.373 35.831 4.773 o 1 2 20 311.412 379.160 64.258 0.962 o 1 2 21 127.546 113.423 38.172 3.605 o 1 2 22 169.311 203.528 93.870 0.694 o 1 2 23 7.995 11.710 10.932 54.133 o 1 2 24 54.799 53.865 15.613 20.308 o 1 2 25 154.696 109.640 67.432 1.324 o 1 2 26 27.500 3.010 6.932 108.356 o 1 3 1 3642.390 3348.210 98.537 0.021 o 1 3 2 53.466 36.531 9.182 44.062 o 1 3 3 412.785 334.290 30.236 1.426 o 1 3 4 150.850 155.530 21.275 6.306 o 1 3 5 120.225 143.344 21.574 7.445 o 1 3 6 363.003 334.454 35.195 1.519 o 1 3 7 428.862 350.386 41.486 1.150 o 1 3 8 113.726 153.351 29.103 5.255 o 1 3 9 238.224 170.415 30.631 3.134 o 1 3 10 2491.600 2272.370 153.992 0.040 o 1 3 11 453.267 408.204 69.403 0.693 o 1 3 12 1290.860 1163.500 95.487 0.140 o 1 3 13 310.607 319.345 23.541 2.191 o 1 3 14 540.944 601.418 32.900 0.745 o 1 3 15 1197.740 1380.080 59.954 0.156 o 1 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62.632 o 8 2 6 19.373 14.179 4.330 219.052 o 8 2 7 104.278 118.522 13.870 13.092 o 8 2 8 47.386 30.581 8.228 55.529 o 8 2 9 2.797 4.428 5.579 208.209 o 8 2 10 236.203 149.075 104.283 0.559 o 8 2 11 1749.640 1911.700 73.598 0.078 o 8 2 12 177.258 171.275 22.463 5.134 o 8 2 13 224.380 160.634 45.074 2.162 o 8 2 14 10.151 6.745 4.505 274.338 o 8 2 15 0.837 8.634 4.606 300.308 o 8 2 16 40.724 41.866 13.122 29.969 o 8 2 17 2.783 1.547 3.307 575.925 o 8 2 18 543.859 489.976 157.671 0.211 o 8 2 19 163.176 156.486 31.180 4.060 o 8 2 20 0.441 -0.556 6.812 144.184 o 8 3 0 1884.820 2010.200 147.266 0.059 o 8 3 1 2576.360 3139.680 158.666 0.031 o 8 3 2 32.897 40.339 6.888 77.291 o 8 3 3 830.299 923.607 50.338 0.318 o 8 3 4 290.238 246.888 15.742 3.056 o 8 3 5 216.974 232.013 15.159 4.467 o 8 3 6 313.062 378.787 27.630 1.853 o 8 3 7 350.737 404.087 20.363 1.737 o 8 3 8 69.624 84.815 9.356 27.578 o 8 3 9 1442.380 1651.350 61.311 0.111 o 8 3 10 135.157 165.975 19.169 7.248 o 8 3 11 233.552 271.624 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7.117 119.176 o 8 4 18 337.665 416.632 66.351 0.863 o 8 4 19 54.128 65.361 12.844 25.639 o 8 5 0 2362.150 2449.770 64.709 0.046 o 8 5 1 365.450 372.603 24.640 1.659 o 8 5 2 449.918 488.718 23.531 1.125 o 8 5 3 530.726 520.517 22.021 0.895 o 8 5 4 79.073 79.758 8.706 26.816 o 8 5 5 4.319 7.177 4.017 371.081 o 8 5 6 103.606 125.349 10.598 15.155 o 8 5 7 1.057 -1.277 3.035 713.597 o 8 5 8 59.324 83.776 9.966 29.427 o 8 5 9 4.259 6.172 2.122 1072.960 o 8 5 10 707.950 686.914 44.097 0.470 o 8 5 11 14.084 16.765 5.192 186.048 o 8 5 12 2.067 7.779 3.404 519.082 o 8 5 13 0.079 3.758 4.235 366.457 o 8 5 14 64.007 81.931 24.998 8.789 o 8 5 15 58.479 44.750 6.795 51.280 o 8 5 16 81.201 86.036 21.607 10.217 o 8 6 0 245.080 250.942 25.549 3.019 o 8 6 1 194.427 234.249 20.297 4.388 o 8 6 2 515.066 646.207 58.157 0.597 o 8 6 3 10.403 7.236 6.281 152.981 o 8 6 4 92.452 88.302 11.918 18.186 o 8 6 5 1033.700 1037.790 58.104 0.223 o 8 6 6 4.023 13.033 4.390 302.646 o 8 6 7 19.956 23.503 6.370 118.399 o 8 6 8 141.667 152.840 10.579 10.022 o 8 6 9 15.652 3.777 6.722 130.587 o 8 6 10 129.269 125.039 18.281 8.721 o 8 6 11 27.587 20.624 6.692 100.762 o 8 6 12 191.445 174.699 18.106 5.468 o 8 6 13 19.447 19.374 5.672 145.488 o 8 6 14 81.410 97.711 24.368 8.370 o 8 7 0 68.979 60.769 9.915 30.137 o 8 7 1 72.910 64.776 6.278 37.703 o 8 7 2 0.828 1.277 2.187 1330.560 o 8 7 3 206.109 168.100 12.136 5.995 o 8 7 4 32.926 36.718 8.884 57.839 o 8 7 5 569.965 473.782 39.583 0.758 o 8 7 6 25.222 20.611 8.493 73.188 o 8 7 7 536.389 439.094 27.457 0.937 o 8 7 8 6.794 6.703 3.211 514.236 o 8 7 9 12.629 10.193 3.419 374.000 o 8 7 10 47.786 41.473 9.303 45.013 o 9 0 2 28.492 17.816 6.119 114.219 o 9 0 4 2428.140 3014.660 87.800 0.038 o 9 0 6 413.188 454.376 32.300 1.186 o 9 0 8 347.288 488.411 33.511 1.324 o 9 0 16 166.423 225.312 25.028 4.392 o 9 0 18 99.700 141.405 30.430 5.269 o 9 0 20 297.376 286.112 39.313 1.789 o 9 1 1 235.020 246.102 17.029 3.819 o 9 1 2 214.538 224.656 15.684 4.555 o 9 1 3 314.409 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1 3 651.584 761.161 29.555 0.526 o 11 1 4 241.647 251.813 16.939 3.664 o 11 1 5 2340.220 2646.010 78.368 0.043 o 11 1 6 1333.630 1581.200 40.345 0.130 o 11 1 7 74.687 73.581 8.148 30.403 o 11 1 8 48.784 59.608 7.114 51.236 o 11 1 9 119.998 150.414 11.161 11.678 o 11 1 10 23.998 18.125 4.635 173.296 o 11 1 11 71.834 84.625 11.843 22.241 o 11 1 12 4.493 6.746 2.503 819.541 o 11 1 13 118.831 120.618 25.374 6.541 o 11 1 14 4.296 6.198 3.585 458.557 o 11 1 15 80.135 85.903 13.150 18.683 o 11 1 16 130.005 77.072 13.707 12.730 o 11 1 17 10.929 2.581 5.642 189.379 o 11 2 1 64.664 58.108 6.761 42.709 o 11 2 2 2.164 5.465 2.289 1069.060 o 11 2 3 330.911 376.967 19.440 1.957 o 11 2 4 121.147 125.827 10.333 13.195 o 11 2 5 34.517 31.448 5.025 110.106 o 11 2 6 12.116 13.685 2.924 433.144 o 11 2 7 25.471 22.690 4.163 176.372 o 11 2 8 15.500 16.648 3.739 279.781 o 11 2 9 31.179 37.000 4.989 112.080 o 11 2 10 64.572 63.925 20.677 12.295 o 11 2 11 10.982 8.821 4.892 231.535 o 11 2 12 1.493 -3.985 4.298 357.687 o 11 2 13 4.175 0.585 12.004 46.212 o 11 2 14 27.005 13.415 7.893 83.700 o 11 2 15 256.247 355.387 95.491 0.595 o 11 2 16 196.134 197.763 29.709 3.555 o 11 3 1 5.242 8.743 2.384 816.479 o 11 3 2 2.148 3.468 2.420 1010.620 o 11 3 3 931.159 907.609 34.559 0.298 o 11 3 4 521.769 554.499 24.496 0.866 o 11 3 5 176.464 183.506 11.494 6.947 o 11 3 6 87.337 96.083 8.266 23.035 o 11 3 7 1659.280 1772.640 61.246 0.089 o 11 3 8 274.213 275.680 12.929 3.195 o 11 3 9 0.612 -3.400 3.049 712.963 o 11 3 10 192.308 197.845 24.578 4.237 o 11 3 11 98.424 122.721 14.573 12.938 o 11 3 12 71.338 74.728 15.845 16.840 o 11 3 13 7.022 3.282 2.228 937.879 o 11 3 14 35.894 44.895 7.234 67.774 o 11 4 1 1.427 0.882 1.902 1697.460 o 11 4 2 53.158 42.879 5.087 67.886 o 11 4 3 164.708 148.869 9.702 8.818 o 11 4 4 15.192 14.460 2.516 435.990 o 11 4 5 90.570 86.760 7.060 25.006 o 11 4 6 68.468 70.407 6.249 38.650 o 11 4 7 28.609 32.729 4.058 146.508 o 11 4 8 0.045 -0.493 1.474 3072.650 o 11 4 9 47.369 36.071 7.512 58.946 o 11 4 10 49.168 44.002 8.212 49.919 o 11 4 11 59.977 55.566 8.796 38.129 o 11 4 12 20.688 22.987 6.122 124.326 o 11 5 1 14.470 14.592 3.704 300.005 o 11 5 2 238.290 201.794 22.916 3.637 o 11 5 3 0.249 3.203 1.741 1996.100 o 11 5 4 0.874 3.694 2.671 876.929 o 11 5 5 0.166 9.127 3.134 620.100 o 11 5 6 655.868 747.925 74.450 0.386 o 11 5 7 126.817 148.728 14.825 9.628 o 11 5 9 8.205 -7.803 6.542 149.500 o 12 0 0 695.911 821.063 63.260 0.380 o 12 0 2 79.375 74.549 12.242 21.096 o 12 0 4 2118.050 2378.460 72.189 0.053 o 12 0 6 2978.860 3666.950 114.367 0.025 o 12 0 8 6.636 4.030 3.549 453.675 o 12 0 10 538.935 528.649 58.159 0.632 o 12 0 12 14.649 19.347 6.902 115.634 o 12 0 14 59.214 46.035 13.264 25.468 o 12 1 0 657.942 641.683 38.485 0.551 o 12 1 1 58.988 57.721 6.478 47.688 o 12 1 2 2.555 1.562 1.468 2394.360 o 12 1 3 77.763 71.943 7.277 31.476 o 12 1 4 93.776 87.879 7.832 23.004 o 12 1 5 137.679 128.416 9.331 11.828 o 12 1 6 9.613 6.677 1.763 960.011 o 12 1 7 303.037 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0.169 3.090 678.899 o 12 3 6 1.876 -1.009 1.440 2785.640 o 12 3 7 237.538 248.113 10.441 4.182 o 12 3 8 226.508 265.636 14.433 3.981 o 12 3 9 159.687 197.698 16.796 6.340 o 12 3 10 225.364 233.422 22.627 3.620 o 12 3 11 0.755 0.900 1.820 1904.330 o 12 4 0 509.531 482.355 26.439 0.956 o 12 4 1 1.401 -0.070 2.170 1354.030 o 12 4 2 60.672 64.256 6.251 45.204 o 12 4 3 37.140 30.966 3.684 128.259 o 12 4 4 210.618 200.528 10.426 5.496 o 12 4 5 16.606 16.795 2.669 374.195 o 12 4 6 64.260 69.488 5.319 44.231 o 12 4 7 150.183 118.658 13.324 9.674 o 12 4 8 396.504 385.143 23.107 1.510 o 12 5 0 439.542 382.037 51.437 0.942 o 12 5 1 381.581 349.574 33.223 1.459 o 12 5 2 76.535 120.759 13.564 16.288 o 13 0 2 23.843 20.979 4.592 170.019 o 13 0 4 638.701 631.526 29.917 0.606 o 13 0 6 741.029 728.844 55.920 0.401 o 13 0 8 33.070 32.607 6.477 87.635 o 13 0 10 2.618 2.701 3.301 573.154 o 13 1 1 1.053 -0.153 1.343 3383.960 o 13 1 2 159.722 155.544 8.994 9.082 o 13 1 3 31.860 27.637 3.673 153.781 o 13 1 4 117.475 115.552 7.299 16.024 o 13 1 5 1.241 0.786 0.894 6182.360 o 13 1 6 10.167 11.444 1.974 731.686 o 13 1 7 245.023 255.399 9.479 4.002 o 13 1 8 72.965 74.543 9.828 27.088 o 13 1 9 1.604 2.616 3.091 663.241 o 13 1 10 198.954 199.983 11.376 5.786 o 13 2 1 123.907 125.337 9.017 13.592 o 13 2 2 4.698 4.906 2.031 1154.170 o 13 2 3 9.600 6.710 1.424 1135.590 o 13 2 4 204.913 210.071 9.477 5.613 o 13 2 5 418.109 421.595 16.743 1.418 o 13 2 6 104.447 84.591 7.632 21.083 o 13 2 7 743.814 657.381 20.773 0.506 o 13 2 8 16.451 10.140 3.598 313.097 o 13 2 9 80.637 87.109 9.451 24.084 o 13 3 1 97.094 71.775 5.999 26.684 o 13 3 2 4.502 1.146 2.867 720.524 o 13 3 3 93.966 75.007 5.998 27.186 o 13 3 4 76.656 65.444 5.419 37.657 o 13 3 5 265.357 243.674 12.127 3.613 o 14 0 0 8.368 9.603 4.141 317.299 o 14 0 2 5.171 5.282 2.016 1124.910 o 14 1 0 34.423 29.668 4.898 114.804 o 14 1 1 20.441 19.617 2.908 288.218 o 14 1 2 2.056 3.431 1.249 2905.480 o 14 1 3 6.724 5.105 1.759 1220.020 o ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.979 _oxdiff_exptl_absorpt_empirical_full_min 0.334 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x+1/2,-y+1/2,-z 3 -x,y+1/2,-z+1/2 4 -x+1/2,-y,z+1/2 5 -x,-y,-z 6 -x-1/2,y-1/2,z 7 x,-y-1/2,z-1/2 8 x-1/2,y,-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_refinement_flags_posn O2 O 0.36576(14) 0.5348(2) 0.05370(9) 0.0208(5) Uani 1.000000 . H2 H 0.3922(12) 0.544(5) 0.0191(4) 0.0313(8) Uiso 1.000000 GR O3 O 0.55194(13) 0.4163(2) 0.06575(9) 0.0194(5) Uani 1.000000 . O1 O 0.23059(13) 0.3216(3) 0.36352(9) 0.0240(5) Uani 1.000000 . N1 N 0.41263(16) 0.3789(3) 0.39512(11) 0.0172(5) Uani 1.000000 . C8 C 0.48774(18) 0.3323(3) 0.19833(12) 0.0152(6) Uani 1.000000 . H8 H 0.55337(18) 0.2791(3) 0.18215(12) 0.0183(7) Uiso 1.000000 R C4 C 0.36472(17) 0.3887(3) 0.28538(12) 0.0148(6) Uani 1.000000 . C9 C 0.46313(18) 0.3114(3) 0.25957(12) 0.0147(6) Uani 1.000000 . H9 H 0.51244(18) 0.2454(3) 0.28393(12) 0.0176(7) Uiso 1.000000 R C7 C 0.41606(17) 0.4321(3) 0.15966(12) 0.0141(6) Uani 1.000000 . C5 C 0.29050(18) 0.4836(3) 0.24787(12) 0.0160(6) Uani 1.000000 . H5 H 0.22355(18) 0.5327(3) 0.26415(12) 0.0192(7) Uiso 1.000000 R C6 C 0.31567(17) 0.5056(3) 0.18628(12) 0.0158(6) Uani 1.000000 . H6 H 0.26532(17) 0.5702(3) 0.16202(12) 0.0190(7) Uiso 1.000000 R C3 C 0.33203(18) 0.3632(3) 0.35063(12) 0.0164(6) Uani 1.000000 . C2 C 0.52898(19) 0.4531(3) 0.38734(13) 0.0202(6) Uani 1.000000 . H2a H 0.5401(7) 0.485(3) 0.3454(2) 0.0303(9) Uiso 1.000000 GR H2b H 0.5369(6) 0.5544(16) 0.4127(7) 0.0303(9) Uiso 1.000000 GR H2c H 0.5861(2) 0.3681(10) 0.3988(9) 0.0303(9) Uiso 1.000000 GR C1 C 0.3774(2) 0.3501(4) 0.45802(12) 0.0226(6) Uani 1.000000 . H1a H 0.3480(18) 0.4568(8) 0.4749(3) 0.0340(9) Uiso 1.000000 GR H1b H 0.3179(14) 0.263(2) 0.45926(16) 0.0340(9) Uiso 1.000000 GR H1c H 0.4429(5) 0.312(3) 0.4815(3) 0.0340(9) Uiso 1.000000 GR B1 B 0.4463(2) 0.4617(3) 0.09062(13) 0.0150(6) Uani 1.000000 . H3 H 0.607(4) 0.394(6) 0.094(2) 0.063(13) Uiso 1.000000 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O2 0.0145(8) 0.0199(9) 0.0281(11) 0.0043(6) 0.0004(7) 0.0033(7) O3 0.0111(8) 0.0236(9) 0.0235(11) 0.0010(6) -0.0021(7) 0.0029(7) O1 0.0101(8) 0.0321(10) 0.0298(11) -0.0004(7) 0.0036(7) -0.0023(8) N1 0.0118(9) 0.0144(10) 0.0255(13) 0.0017(7) -0.0012(8) -0.0000(8) C8 0.0100(9) 0.0085(10) 0.0271(14) 0.0007(7) 0.0021(9) 0.0009(9) C4 0.0095(10) 0.0112(10) 0.0236(14) -0.0031(7) 0.0004(9) -0.0026(9) C9 0.0107(10) 0.0087(10) 0.0247(14) 0.0012(8) -0.0025(9) 0.0014(9) C7 0.0102(10) 0.0068(10) 0.0251(15) -0.0029(7) -0.0006(9) -0.0013(9) C5 0.0086(9) 0.0112(11) 0.0282(14) 0.0003(8) -0.0009(9) -0.0025(9) C6 0.0094(10) 0.0091(10) 0.0290(15) 0.0001(7) -0.0048(9) 0.0001(9) C3 0.0112(10) 0.0109(10) 0.0272(15) 0.0012(8) -0.0008(9) -0.0037(10) C2 0.0143(10) 0.0147(11) 0.0317(16) -0.0061(8) -0.0065(10) 0.0013(10) C1 0.0213(11) 0.0240(13) 0.0226(15) 0.0008(9) -0.0013(10) -0.0004(11) B1 0.0120(10) 0.0090(12) 0.0241(16) -0.0018(8) -0.0018(10) -0.0031(10) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980 0.14030 -0.193200007081 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 B1 O2 H2 109.5 . . ? H3 O3 B1 113(3) . . ? C2 N1 C3 125.4(2) . . ? C1 N1 C3 118.5(2) . . ? C1 N1 C2 115.2(2) . . ? C9 C8 H8 119.12(12) . . ? C7 C8 H8 119.12(14) . . ? C7 C8 C9 121.8(2) . . ? C5 C4 C9 118.8(2) . . ? C3 C4 C9 122.5(2) . . ? C3 C4 C5 118.6(2) . . ? C4 C9 C8 120.7(2) . . ? H9 C9 C8 119.66(12) . . ? H9 C9 C4 119.66(15) . . ? C6 C7 C8 116.7(2) . . ? B1 C7 C8 121.9(2) . . ? B1 C7 C6 121.4(2) . . ? H5 C5 C4 119.74(14) . . ? C6 C5 C4 120.5(2) . . ? C6 C5 H5 119.74(12) . . ? C5 C6 C7 121.5(2) . . ? H6 C6 C7 119.25(14) . . ? H6 C6 C5 119.25(12) . . ? N1 C3 O1 120.4(2) . . ? C4 C3 O1 119.3(2) . . ? C4 C3 N1 120.4(2) . . ? H2a C2 N1 109.5 . . ? H2b C2 N1 109.5 . . ? H2b C2 H2a 109.5 . . ? H2c C2 N1 109.5 . . ? H2c C2 H2a 109.5 . . ? H2c C2 H2b 109.5 . . ? H1a C1 N1 109.5 . . ? H1b C1 N1 109.5 . . ? H1b C1 H1a 109.5 . . ? H1c C1 N1 109.5 . . ? H1c C1 H1a 109.5 . . ? H1c C1 H1b 109.5 . . ? O3 B1 O2 118.3(2) . . ? C7 B1 O2 118.9(2) . . ? C7 B1 O3 122.7(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O2 H2 0.8200 . ? O2 B1 1.353(3) . ? O3 B1 1.379(3) . ? O3 H3 0.91(5) . ? O1 C3 1.245(3) . ? N1 C3 1.352(3) . ? N1 C2 1.467(3) . ? N1 C1 1.453(3) . ? C8 H8 0.9300 . ? C8 C9 1.380(4) . ? C8 C7 1.409(3) . ? C4 C9 1.399(3) . ? C4 C5 1.392(3) . ? C4 C3 1.491(3) . ? C9 H9 0.9300 . ? C7 C6 1.414(3) . ? C7 B1 1.568(4) . ? C5 H5 0.9300 . ? C5 C6 1.390(4) . ? C6 H6 0.9300 . ? C2 H2a 0.9600 . ? C2 H2b 0.9600 . ? C2 H2c 0.9600 . ? C1 H1a 0.9600 . ? C1 H1b 0.9600 . ? C1 H1c 0.9600 . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 2 521.72 11.96 0 0 3 0.5 0.82 0 0 4 562.35 17.99 0 0 5 2.42 2.31 0 0 6 862.23 28.62 0 0 7 0.21 0.57 0 0 8 72.75 9.89 0 0 9 -0.28 1.71 0 0 10 790.36 38.53 0 0 11 -0.8 1.71 0 0 12 57.08 12.22 0 0 -14 28.11 10.64 0 0 -15 1.85 4.2 0 0 15 -1.19 3.54 0 0 -16 83.6 21.38 0 0 16 40.74 9.26 0 0 -17 -1.92 5.71 0 0 17 -2.94 5.42 0 0 18 -2.19 4.12 0 0 -18 0.95 4.5 0 0 19 -7.4 7.02 0 0 20 330.19 22.04 0 0 21 1.27 1.77 0 0 22 7.84 3.37 0 0 23 -0.64 1.03 0 0 24 2.87 2.58 0 0 25 -1.16 1.38 -1 0 0 -0.12 0.23 -1 0 -1 -0.53 0.43 -1 0 -1 0.22 0.43 1 0 2 627.41 15.91 -1 0 -2 737.19 19.49 -1 0 -3 -0.09 0.6 1 0 3 0.39 0.69 1 0 4 6.45 1.68 -1 0 -4 8.28 2.43 1 0 5 -1.07 1.21 -1 0 -5 0.16 2.15 -1 0 -6 357.35 19.3 -1 0 6 372.72 18.03 1 0 6 388.12 19.96 -1 0 -7 1.57 1.74 -1 0 7 0.19 0.6 1 0 7 0.63 0.51 -1 0 8 3.27 2.4 -1 0 -8 1.94 1.87 1 0 8 1.17 1.22 1 0 9 -0.54 2.63 -1 0 -9 0.44 0.66 -1 0 9 0.73 2.07 -1 0 -10 1037.73 46.93 -1 0 10 1048.31 42.87 1 0 10 1087.78 47.48 1 0 11 -0.14 2.86 -1 0 11 -0.4 0.63 -1 0 -11 1.22 2.43 -1 0 12 267.07 25.44 -1 0 -12 249.78 27.85 -1 0 -13 -0.53 1.2 -1 0 13 -2.31 3.62 -1 0 -14 5.64 5.05 1 0 15 0.68 2.2 -1 0 -15 -1.68 2.76 -1 0 15 -2.42 2.26 1 0 -16 210.39 33.88 -1 0 16 95.61 14.69 -1 0 -16 197.92 31.99 1 0 16 122.53 16.62 1 0 -17 -0.05 3.27 1 0 17 -0.94 3.23 -1 0 -17 -2.79 5.69 -1 0 17 -2.33 5.62 1 0 -18 61.12 21.38 -1 0 -18 64 20.37 1 0 18 35.79 9.61 -1 0 18 42.3 8.21 1 0 19 -5.42 5.56 -1 0 19 1.37 1.5 -1 0 20 11.31 4.63 1 0 20 -0.26 4.42 1 0 21 1.57 2.23 -1 0 21 1.38 1.68 1 0 22 5.04 3.13 -1 0 22 6.44 3.04 1 0 23 -0.53 0.8 -1 0 23 -0.75 1.75 1 0 24 0.36 0.67 -1 0 24 0.68 0.64 -1 0 25 1.73 1.71 1 0 25 -0.18 1.05 -1 0 26 14.89 4.11 -2 0 0 1651.93 36.14 -2 0 -1 -0.53 0.58 -2 0 -1 0.55 0.91 -2 0 -2 459.83 21.55 -2 0 -2 423.47 16.31 -2 0 -3 1.33 1.05 -2 0 -3 1 1.21 -2 0 -4 28.88 5.44 -2 0 -5 -0.18 1.48 -2 0 -6 1041.93 35.62 -2 0 -7 -0.99 1.25 -2 0 7 0.12 0.95 -2 0 8 411.9 22.32 -2 0 -8 380.73 24.72 -2 0 9 1.37 1.68 -2 0 -9 -0.55 0.61 -2 0 10 826.8 37.21 -2 0 -10 746.62 39.22 -2 0 -11 1.9 2.6 -2 0 11 -0.07 1.44 -2 0 12 40.09 9.7 -2 0 -12 33.23 9.92 -2 0 -13 0.5 2.28 -2 0 13 0.42 2.19 -2 0 -14 38.25 12.21 -2 0 -15 -1.36 1.97 2 0 15 0.11 1.66 -2 0 15 -3.71 3.86 -2 0 15 2.06 2.58 -2 0 16 13.12 4.23 2 0 16 11.66 4.63 -2 0 -16 15.08 8.89 2 0 17 -1.98 3.7 -2 0 17 2.72 2.29 -2 0 -17 0.17 2.18 2 0 18 137.26 18.25 -2 0 18 216.85 16.88 2 0 -18 247.46 41.12 -2 0 -18 190.85 33.82 2 0 19 -3.07 3.76 -2 0 19 0.04 0.6 2 0 20 -0.97 3.81 -2 0 20 3.93 2.68 -2 0 21 1.13 1.77 -2 0 22 166.35 16.26 2 0 22 13.22 5.08 -2 0 23 -1.12 1.77 2 0 23 2.45 2.02 2 0 24 -0.37 0.43 -2 0 24 3.21 2.9 -2 0 25 -0.37 0.84 -2 0 26 11.99 4.44 -3 0 0 -0.08 1.07 -3 0 0 0.84 1.76 -3 0 -1 0.76 1.45 -3 0 -1 -0.72 1.83 -3 0 -2 290.79 19.73 -3 0 -2 258.55 15.8 -3 0 -3 0.06 1.05 -3 0 -3 0.36 0.77 -3 0 -4 308.98 21.31 -3 0 -4 405.89 19.87 -3 0 -5 0.21 1.04 -3 0 -6 997.93 38.86 -3 0 7 0.43 1.7 -3 0 -7 3.32 2.28 -3 0 -8 490.81 29.22 -3 0 8 532.43 24.9 -3 0 9 0.87 2.09 -3 0 -9 0.79 1.24 -3 0 10 2.72 2.47 -3 0 -10 2.05 1.92 -3 0 11 1.55 1.78 -3 0 -11 0.35 2.35 -3 0 -12 53.88 12.25 -3 0 12 56.77 11.29 -3 0 -13 3.07 3.62 -3 0 13 -0.64 2.68 -3 0 -14 0.66 0.91 3 0 14 2.99 2.99 -3 0 14 0.64 1.29 3 0 15 -1.08 2.2 -3 0 15 0.39 1.55 -3 0 -15 -0.77 1.19 -3 0 -16 98.51 21.09 3 0 16 90.33 14.14 -3 0 16 125.14 11.47 -3 0 16 121.79 23.54 3 0 17 -0.99 1.02 -3 0 17 1.44 1.73 -3 0 -17 -0.25 3.17 3 0 18 18.85 6.04 -3 0 18 38.92 7.14 3 0 19 -4.19 5.07 -3 0 19 0.38 1.13 3 0 20 3.98 1.85 -3 0 20 14.11 4.85 -3 0 21 -0.89 1.6 3 0 21 -5.68 4.74 -3 0 22 3.98 2.45 3 0 22 1.43 1.89 3 0 23 0.12 1.23 -3 0 23 0.18 0.59 -3 0 24 21.89 8.38 -3 0 25 0.31 0.94 -4 0 0 13.09 3.94 -4 0 0 17.13 5.04 -4 0 -1 2.45 1.85 -4 0 -1 0.04 1.97 -4 0 1 0.51 0.86 -4 0 -2 1690.41 54.21 -4 0 -2 1510.73 45.43 -4 0 -3 1.06 1.69 -4 0 -3 -0.44 1.08 -4 0 -4 103.8 13.62 -4 0 -4 121.06 12.44 -4 0 -5 0.88 1.08 -4 0 -6 18.4 5.89 -4 0 -7 -2.19 2.05 -4 0 7 1.25 1.11 -4 0 8 676.82 27.58 -4 0 -8 595.03 35.36 -4 0 9 0.21 1.33 -4 0 -9 0.84 1.79 -4 0 10 53.38 9.21 -4 0 -10 48.55 10.75 -4 0 11 0.46 0.94 -4 0 -11 1.14 2.26 -4 0 12 94.8 14.45 -4 0 -12 77.59 14.61 -4 0 13 0.25 0.94 -4 0 -13 -1.01 0.71 4 0 14 12.06 4.79 -4 0 14 11.25 3.38 -4 0 -14 6.72 5.09 -4 0 15 0.58 1.43 -4 0 -15 -1.87 3.15 4 0 15 1.84 2.7 -4 0 15 -0.69 2.05 -4 0 -16 245.6 32.63 4 0 16 249.95 22.41 -4 0 16 309.13 18.19 -4 0 16 303.61 39.46 -4 0 17 0.09 0.82 4 0 17 -0.71 2.15 -4 0 18 456.67 24.07 4 0 18 296.96 25.82 -4 0 19 -0.41 1.07 4 0 19 -3.9 4.17 -4 0 20 14.91 4.75 4 0 20 6.32 1.25 -4 0 21 -1.57 1.88 -4 0 22 30.73 6.75 -4 0 23 0.46 1.47 -4 0 24 1.36 1.94 -4 0 25 -0.16 1.31 -5 0 0 1.39 2.72 -5 0 -1 -1.19 2.64 -5 0 1 1.21 2.03 -5 0 -1 0.64 1.57 -5 0 -2 7.24 3.38 -5 0 -2 12.23 5.23 -5 0 2 5.6 3.68 -5 0 3 1.27 1.75 -5 0 -3 -1.05 1.59 -5 0 -3 -0.96 2.55 -5 0 -4 702.57 39.22 -5 0 -4 738.76 34.87 -5 0 -5 0.88 1.38 -5 0 -5 1.57 1.73 -5 0 -6 89.81 14.3 -5 0 -7 0.78 1.39 -5 0 -8 18.7 6.55 -5 0 -9 0.86 0.74 -5 0 -10 50.27 11.35 -5 0 -11 0.56 2.26 -5 0 12 238.99 14.94 -5 0 -12 205.99 24.41 -5 0 12 258.55 32.53 -5 0 13 0.65 1.98 -5 0 -13 -0.97 2.63 -5 0 13 -0.7 1.35 5 0 14 219.98 18.67 -5 0 14 210.71 15.21 -5 0 15 2.79 4.27 5 0 15 1.27 2 -5 0 15 -2.23 1.95 -5 0 16 8.03 6.9 5 0 16 9.85 4.88 -5 0 16 13.89 4.12 5 0 17 0.59 3.73 -5 0 17 -0.08 1.02 5 0 18 367.74 27.69 -5 0 18 563.26 27.01 -5 0 19 -0.24 1.83 5 0 19 -3.18 5.27 5 0 20 -2.51 3.42 -5 0 20 5.15 2.83 -5 0 21 0.56 1.35 -5 0 22 149.09 15.46 -5 0 23 1.42 1.35 -5 0 24 6.11 3.48 -5 0 25 -0.07 0.66 -6 0 0 30.36 8.67 -6 0 -1 -0.78 2.85 -6 0 1 1.69 3.03 -6 0 -2 278.02 26.93 -6 0 2 222.67 24.11 -6 0 -2 265.39 25.39 -6 0 3 0.15 2.07 -6 0 -3 0.99 1.13 -6 0 -3 -0.53 2.31 -6 0 -4 581.75 38.49 -6 0 -4 630.32 36.44 -6 0 -5 0.09 1.24 -6 0 5 0.07 1.17 -6 0 6 69.45 14.6 -6 0 -6 73.15 13.89 -6 0 -7 2.32 2.77 -6 0 7 -1.07 2.51 -6 0 8 212.05 27.13 -6 0 -8 197.46 22.75 -6 0 -9 -0.07 0.94 -6 0 9 0.92 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13.72 8.48 0 4 -6 11.1 5.45 0 4 -7 149.33 22.25 0 4 -8 0.5 1.71 0 4 -9 271.48 32.15 0 -4 -10 18.75 4.04 0 4 -10 14.42 8.11 0 -4 11 21.49 5.83 0 -4 -11 19.93 4.32 0 4 -11 17.48 8.76 0 4 -12 128.01 24.88 0 -4 -12 166.09 12.07 0 -4 12 166.81 16.14 0 -4 -13 215.93 13.96 0 -4 13 199.99 18.45 0 4 -14 181.99 31.39 0 -4 -14 264.23 15.76 0 4 14 218.19 32.11 0 -4 14 228.21 20.42 0 -4 -15 82.5 9.12 0 -4 15 71.98 11.48 0 -4 -16 308.89 17.76 0 -4 16 269.92 24.28 0 -4 -17 109.11 10.63 0 -4 17 93.4 14.95 0 -4 18 40.72 10.4 0 -4 -18 58.38 7.8 0 -4 -19 317.99 17.81 0 -4 19 198.52 22.17 0 -4 20 1.2 3.66 0 -4 21 17.37 4.86 0 -4 21 27.1 5.83 0 -4 22 10.43 3.4 0 -4 22 22.29 4.92 0 -4 23 80.44 8.49 0 -4 24 5.86 1.89 -1 -4 0 -1.62 4.09 -1 4 0 0.3 1.34 -1 4 -1 12.56 5.14 -1 -4 1 15.76 8.33 1 -4 1 17.42 8.44 -1 4 1 17.07 5.8 -1 -4 2 1080.33 69.55 1 -4 2 1035.68 63.71 -1 4 -2 896.15 47.23 -1 -4 3 342.62 40.05 1 -4 3 306.7 35.25 -1 4 -3 279.55 27.16 -1 -4 4 1.06 2.09 1 -4 4 8.16 5.33 1 4 -4 2.45 2.56 -1 4 -4 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4 -8 0 200.61 23.76 4 -8 1 88.67 10.73 4 -8 -1 81.14 10.2 4 -8 -1 99.86 10.52 -4 -8 1 94.6 8.1 -4 -8 -1 92.97 7.99 4 -8 1 126.32 19.41 4 -8 -1 107.15 16.5 4 -8 2 15.06 4.39 -4 -8 2 21.33 4.05 4 -8 -2 10.36 3.38 4 -8 -2 23.75 5.43 -4 -8 -2 12.54 2.46 4 -8 2 25.15 9.94 4 -8 -2 20.41 7.44 4 -8 3 -0.03 0.55 4 -8 -3 2.83 2.24 -4 -8 -3 0.63 1.5 4 -8 3 0.83 2.89 4 -8 4 8.84 3.25 4 -8 -4 11.36 3.59 -4 -8 -4 6.65 1.79 4 -8 4 13.85 6.64 4 -8 -4 7.92 3.85 4 -8 5 5.05 2.5 4 -8 -5 2.77 1.76 -4 -8 -5 -2.92 2.27 4 -8 -5 2.8 1.88 4 -8 6 7.31 2.59 4 -8 -6 11.53 3.23 -4 -8 -6 6.94 1.89 4 -8 -6 8.84 3.97 4 -8 7 3.09 1.49 4 -8 -7 3.6 1.25 4 -8 8 9.06 2.72 -4 -8 -8 5.1 1.44 4 -8 -8 6.93 3.18 4 -8 9 11.02 2.89 -4 -8 -9 13.46 2.57 4 -8 -9 13.58 4.31 -4 -8 -9 10.16 2.66 4 -8 10 17.34 3.57 -4 -8 -10 25.24 3.35 -4 -8 -10 18.46 3.25 -4 -8 -11 20.79 3.05 4 -8 -11 11.97 3.91 5 -8 0 5.37 3.91 -5 -8 0 2.04 1.04 5 -8 1 134.51 12.4 5 -8 -1 132.16 12.48 -5 -8 1 150.36 9.08 -5 -8 -1 148.27 9.21 5 -8 1 201.14 25.09 5 -8 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0.97 1 -6 -8 -7 -0.99 0.92 6 -8 8 8.72 2.47 -6 -8 -8 8.04 1.63 6 -8 -8 4.69 2.06 7 -8 0 4.14 2.88 7 -8 1 50.56 6.39 7 -8 -1 46.3 6.17 7 -8 2 2.64 1.91 7 -8 -2 0.23 1.3 7 -8 3 5.65 2.17 7 -8 -3 2.42 1.13 7 -8 4 3.88 1.78 7 -8 -4 0.46 1.05 7 -8 5 13.21 2.87 7 -8 -5 9.62 2.43 0 -9 0 -3.3 2.12 0 -9 1 -2.38 1.99 0 -9 -1 -2.75 1.24 0 -9 2 -0.22 1.01 0 -9 -2 -1.99 1.86 0 -9 3 1.08 1.14 0 -9 -3 -3.57 2.13 0 -9 -4 -2.43 1.92 0 -9 -4 1.54 2.16 0 -9 -5 -2.91 1.74 0 -9 -5 0.52 1.4 0 -9 -6 -1.12 1.04 0 -9 -6 0.54 1.47 0 -9 -7 -0.39 1.21 1 -9 0 -0.35 1.02 -1 -9 0 -1.13 1.4 1 -9 1 17.66 3.66 1 -9 -1 14.36 3.34 -1 -9 1 9.56 2.3 -1 -9 -1 7.21 1.49 1 -9 2 78.83 7.5 1 -9 -2 73.02 7.3 -1 -9 2 69.42 6.47 -1 -9 -2 64.2 6.26 1 -9 -2 64.94 9.55 -1 -9 3 30.31 4.23 1 -9 -3 31.02 4.66 -1 -9 -3 26.47 3.79 1 -9 -3 29.38 6.26 1 -9 -4 7.6 2.13 -1 -9 -4 3.36 0.96 1 -9 -4 4.76 2.66 1 -9 -5 5.17 1.78 -1 -9 -5 4.44 0.82 1 -9 -5 6.18 2.63 1 -9 -6 -0.9 0.96 1 -9 -6 1.6 1.62 1 -9 -7 14.62 2.85 -1 -9 -7 8.53 1.88 1 -9 -7 10.43 3.34 2 -9 0 14.09 3.4 -2 -9 0 6.77 1.35 2 -9 -1 28.93 4.82 -2 -9 1 21.47 3.61 -2 -9 -1 16.46 2.84 2 -9 -1 22.17 5.95 2 -9 -2 8.21 2.53 -2 -9 2 3.96 1.22 -2 -9 -2 2.23 0.71 2 -9 -2 9.35 4.46 2 -9 -3 19.5 3.78 -2 -9 -3 14.61 2.58 2 -9 -3 14.13 4.55 2 -9 -4 12.35 2.98 -2 -9 -4 7.94 1.57 2 -9 -4 8.42 3.57 2 -9 -5 3.42 1.77 -2 -9 -5 -1.55 1.3 2 -9 -5 2.57 2.14 2 -9 -6 8.1 2.11 -2 -9 -6 4.3 1.16 2 -9 -6 8.69 3.32 -2 -9 -7 41.44 4.54 2 -9 -7 22.55 5.01 -3 -9 0 -3.5 1.81 3 -9 0 1.7 1.93 -3 -9 -1 -2.96 1.7 3 -9 -1 1.83 2.59 -3 -9 -2 23.33 3.34 3 -9 -2 33.86 7.52 -3 -9 -3 1.94 1.07 3 -9 -3 5.97 2.97 -3 -9 -4 2.82 1.27 3 -9 -4 -5.13 3.58 -3 -9 -5 27.46 3.45 3 -9 -5 22.98 5.44 -3 -9 -6 3.06 1.02