#------------------------------------------------------------------------------ #$Date: 2024-02-04 14:16:33 +0200 (Sun, 04 Feb 2024) $ #$Revision: 289564 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/78/7247852.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_7247852 loop_ _publ_author_name 'Duhan, Vaishaly' 'Yadav, Shivani' 'Len, Christophe' 'Lochab, Bimlesh' _publ_section_title ; The mechanochemical synthesis of environmentally benign fully biobased 4th generation benzoxazines and their polymers: mechanistic insights into the catalytic activity of latent catalysts ; _journal_issue 1 _journal_name_full 'Green Chemistry' _journal_page_first 483 _journal_page_last 497 _journal_paper_doi 10.1039/D3GC03522K _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C21 H21 N O5' _chemical_formula_sum 'C21 H21 N O5' _chemical_formula_weight 367.405 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _audit_creation_date 2023-08-29 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-08-29 deposited with the CCDC. 2023-12-08 downloaded from the CCDC. ; _cell_angle_alpha 71.289(2) _cell_angle_beta 83.005(2) _cell_angle_gamma 81.107(2) _cell_formula_units_Z 2 _cell_length_a 7.9501(4) _cell_length_b 9.2801(6) _cell_length_c 13.4663(8) _cell_measurement_reflns_used 9914 _cell_measurement_temperature 343.00 _cell_measurement_theta_max 25.88 _cell_measurement_theta_min 2.33 _cell_volume 926.92(9) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 343.00 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_measured_fraction_theta_max 0.9975 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_Laue_measured_fraction_full 0.9991 _diffrn_reflns_Laue_measured_fraction_max 0.9975 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 31183 _diffrn_reflns_point_group_measured_fraction_full 0.9991 _diffrn_reflns_point_group_measured_fraction_max 0.9975 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 2.33 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.094 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.7023 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1220 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.9423. The \l/2 correction factor is Not present. ; _exptl_crystal_colour white _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 1.316 _exptl_crystal_description block _exptl_crystal_F_000 388.273 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.5383 _refine_diff_density_min -0.3325 _refine_diff_density_rms 0.0955 _refine_ls_d_res_high 0.8107 _refine_ls_d_res_low 8.7230 _refine_ls_extinction_coef 0.07(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.4868 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 36 _refine_ls_number_parameters 248 _refine_ls_number_reflns 3636 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.4868 _refine_ls_R_factor_all 0.1485 _refine_ls_R_factor_gt 0.0932 _refine_ls_shift/su_max -0.0006 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2818 _refine_ls_wR_factor_ref 0.3861 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 9 _reflns_limit_h_min -9 _reflns_limit_k_max 11 _reflns_limit_k_min -10 _reflns_limit_l_max 16 _reflns_limit_l_min 0 _reflns_number_gt 2112 _reflns_number_total 3636 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_BL_VD_CHEM_70DEG_0m_a.res in P-1 REM Old TITL mo_BL_VD_CHEM_70DEG_0m in P-1 REM SHELXT solution in P-1: R1 0.265, Rweak 0.139, Alpha 0.048 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C21 N2 O4 CELL 0.71073 7.9501 9.2801 13.4663 71.289 83.005 81.107 ZERR 2 0.0004 0.0006 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 42 42 2 10 L.S. 10 PLAN 20 SIZE 0.09 0.25 0.28 TEMP 69.85 CONF BOND LIST 6 FMAP 2 MORE -1 BOND $H ACTA EXTI 0.071558 WGHT 0.2 0 FVAR 0.717281 REM REM REM O001 4 0.12928 0.63698 0.46527 11.00000 0.09897 0.08201 0.06219 = -0.02592 -0.00089 -0.00724 AFIX 147 H001 2 0.17798 0.54902 0.48118 11.00000 -1.50000 AFIX 0 O002 4 0.25867 0.35362 0.26394 11.00000 0.10877 0.09937 0.06686 = -0.04088 0.00042 -0.02283 O003 4 0.28604 0.24959 0.65506 11.00000 0.09463 0.12255 0.06559 = -0.03111 -0.00115 -0.01515 O004 4 0.03005 0.92823 0.38837 11.00000 0.10288 0.08276 0.09446 = -0.02980 -0.00661 -0.00412 N005 3 0.31736 0.39143 0.42337 11.00000 0.08412 0.07600 0.05982 = -0.02523 0.00056 -0.01369 O006 4 0.35933 0.27701 0.09637 11.00000 0.22225 0.10764 0.06514 = -0.04441 -0.00793 -0.00784 C007 1 0.15847 0.60083 0.29385 11.00000 0.07124 0.09735 0.06036 = -0.02591 -0.00013 -0.01295 C008 1 0.11978 0.69181 0.35953 11.00000 0.07099 0.08666 0.06446 = -0.02226 0.00052 -0.01248 C009 1 0.39330 0.19084 0.58740 11.00000 0.08476 0.06718 0.07383 = -0.02091 -0.00178 -0.01508 C00A 1 0.19925 0.42890 0.34266 11.00000 0.08091 0.08904 0.06108 = -0.03127 0.00414 -0.01988 AFIX 13 H00A 2 0.09229 0.38975 0.37693 11.00000 -1.20000 AFIX 0 C00B 1 0.48103 0.44820 0.37834 11.00000 0.08066 0.07777 0.07344 = -0.02380 -0.00469 -0.01212 AFIX 23 H00b 2 0.46842 0.55861 0.36327 11.00000 -1.20000 H00c 2 0.56598 0.40357 0.42919 11.00000 -1.20000 AFIX 0 C00C 1 0.06792 0.85012 0.31621 11.00000 0.07913 0.08497 0.08212 = -0.02339 -0.00519 -0.00848 C00D 1 0.42864 0.36495 0.22886 11.00000 0.11422 0.07183 0.05811 = -0.02046 0.00991 -0.00481 C00E 1 0.54105 0.40857 0.27908 11.00000 0.08697 0.07093 0.07268 = -0.01657 0.00762 -0.00497 C00F 1 0.33702 0.22537 0.48121 11.00000 0.11121 0.07307 0.06880 = -0.02370 -0.00289 -0.01812 AFIX 23 H00d 2 0.22864 0.18655 0.48673 11.00000 -1.20000 H00e 2 0.41958 0.17249 0.44151 11.00000 -1.20000 AFIX 0 C00G 1 0.14392 0.66653 0.18628 11.00000 0.09722 0.10494 0.06151 = -0.02230 -0.00895 -0.00361 AFIX 43 H00G 2 0.16585 0.60538 0.14221 11.00000 -1.20000 AFIX 0 C00H 1 0.09759 0.82032 0.14532 11.00000 0.10644 0.11702 0.06519 = -0.01337 -0.01131 -0.00596 AFIX 43 H00H 2 0.09217 0.86319 0.07300 11.00000 -1.20000 AFIX 0 C00I 1 0.05843 0.91417 0.20882 11.00000 0.09773 0.09456 0.08674 = -0.01300 -0.00738 -0.00763 AFIX 43 H00I 2 0.02621 1.01876 0.17969 11.00000 -1.20000 AFIX 0 C00J 1 0.65263 0.33061 0.09807 11.00000 0.18331 0.09718 0.07157 = -0.01988 0.04452 0.01802 AFIX 43 H00J 2 0.69182 0.30289 0.03800 11.00000 -1.20000 AFIX 0 C00K 1 0.48207 0.32239 0.13722 11.00000 0.17997 0.07501 0.05311 = -0.01979 0.00908 0.00729 C00L 1 0.52885 0.10780 0.63882 11.00000 0.09646 0.08853 0.13233 = -0.02837 -0.01051 -0.00535 AFIX 43 H00L 2 0.62331 0.05653 0.61110 11.00000 -1.20000 AFIX 0 C00M 1 0.71023 0.41561 0.23651 11.00000 0.09253 0.09766 0.09627 = -0.00579 0.01735 0.00614 AFIX 43 H00M 2 0.78804 0.44578 0.26988 11.00000 -1.20000 AFIX 0 C00N 1 -0.04996 1.08247 0.35171 11.00000 0.12095 0.08394 0.11868 = -0.02869 -0.01411 -0.00385 AFIX 137 H00f 2 0.02968 1.14549 0.30483 11.00000 -1.50000 H00k 2 -0.14750 1.08556 0.31515 11.00000 -1.50000 H00n 2 -0.08585 1.12008 0.41051 11.00000 -1.50000 AFIX 0 C00O 1 0.49913 0.11397 0.74381 11.00000 0.12232 0.10743 0.09027 = 0.00516 -0.03420 -0.03230 AFIX 43 H00O 2 0.57056 0.06659 0.79793 11.00000 -1.20000 AFIX 0 C00P 1 0.35439 0.19763 0.75021 11.00000 0.11720 0.14908 0.06498 = -0.01291 -0.00870 -0.05030 AFIX 43 H00P 2 0.30434 0.21916 0.81080 11.00000 -1.20000 AFIX 0 C00Q 1 0.76124 0.37904 0.14764 11.00000 0.13435 0.11628 0.09833 = -0.01854 0.03834 0.01531 AFIX 43 H00Q 2 0.87343 0.38712 0.11951 11.00000 -1.20000 AFIX 0 C00R 1 0.40282 0.23093 0.00404 11.00000 0.33554 0.11966 0.06624 = -0.05134 -0.00268 -0.01221 AFIX 137 H00r 2 0.45062 0.31208 -0.05091 11.00000 -1.50000 H00s 2 0.48499 0.14083 0.01920 11.00000 -1.50000 H00t 2 0.30210 0.20889 -0.01824 11.00000 -1.50000 AFIX 0 HKLF 4 END Q5 1 0.259259 0.34375 0.266667 11 0.05 0.41 Q2 1 0.148148 0.59375 0.288889 11 0.05 0.48 Q1 1 0.296296 0.40625 0.422222 11 0.05 0.54 Q3 1 0.518519 0.0625 0.6 11 0.05 0.46 Q4 1 0.111111 0.6875 0.355556 11 0.05 0.43 REM The information below was added by Olex2. REM REM R1 = 0.0932 for 2112 Fo > 4sig(Fo) and 0.1485 for all 3636 data REM 248 parameters refined using 0 restraints REM Highest difference peak 0.5383, deepest hole -0.3325 REM Mean Shift 0.0001, Max Shift -0.0006. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1485 REM R1_gt = 0.0932 REM wR_ref = 0.3861 REM GOOF = 1.4868 REM Shift_max = -0.0006 REM Shift_mean = 0.0001 REM Reflections_all = 3636 REM Reflections_gt = 2112 REM Parameters = 248 REM Hole = -0.3325 REM Peak = 0.5383 REM Flack = n/a ; _cod_data_source_file d3gc03522k2.cif _cod_data_source_block mo_BL_VD_CHEM_70DEG_0m_a _cod_depositor_comments 'Adding full bibliography for 7247850--7247852.cif.' _cod_original_cell_volume 926.92(10) _cod_database_code 7247852 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Ternary CH refined with riding coordinates: C00A(H00A) 2.b Secondary CH2 refined with riding coordinates: C00B(H00b,H00c), C00F(H00d,H00e) 2.c Aromatic/amide H refined with riding coordinates: C00I(H00I), C00H(H00H), C00G(H00G), C00J(H00J), C00Q(H00Q), C00M(H00M), C00L(H00L), C00O(H00O), C00P(H00P) 2.d Idealised Me refined as rotating group: C00N(H00f,H00k,H00n), C00R(H00r,H00s,H00t) 2.e Idealised tetrahedral OH refined as rotating group: O001(H001) ; _iucr_refine_fcf_details ; data_mo_BL_VD_CHEM_70DEG_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.5 (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,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 7.9501(4) _cell_length_b 9.2801(6) _cell_length_c 13.4663(8) _cell_angle_alpha 71.289(2) _cell_angle_beta 83.005(2) _cell_angle_gamma 81.107(2) _cell_volume 926.92(10) 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 -9 -4 1 0.162 -0.969 0.268 236.824 o -9 -4 2 0.086 -0.532 0.244 286.363 o -9 -3 1 0.012 -0.719 0.226 332.744 o -9 -3 2 0.009 -0.588 0.257 258.803 o -9 -3 3 0.087 -0.490 0.311 175.934 o -9 -2 1 0.125 -0.458 0.215 369.126 o -9 -2 2 0.081 -0.498 0.199 430.997 o -9 -2 3 0.223 -0.453 0.202 415.154 o -9 -2 4 0.697 0.499 0.368 120.395 o -9 -1 1 0.067 -0.647 0.231 320.294 o -9 -1 2 0.655 0.723 0.344 134.164 o -9 -1 3 0.427 -0.288 0.268 234.389 o -9 -1 4 0.042 -0.628 0.326 160.200 o -9 0 1 0.196 0.045 0.119 1184.880 o -9 0 2 0.210 -0.613 0.251 270.222 o -9 0 3 0.127 0.667 0.312 170.640 o -9 0 4 0.244 -0.333 0.231 318.713 o -9 1 1 0.112 0.588 0.785 27.630 o -9 1 2 0.029 -0.451 0.121 1158.140 o -9 1 3 0.049 -0.942 0.326 160.195 o -9 1 4 0.590 0.257 0.301 181.234 o -9 2 1 0.100 -0.850 0.257 258.618 o -9 2 2 0.035 -0.519 0.268 237.218 o -9 2 3 0.012 -0.588 0.251 271.126 o -8 -6 1 0.870 0.074 0.336 145.660 o -8 -6 2 0.001 -0.653 0.538 59.029 o -8 -5 1 0.176 -0.594 0.463 79.729 o -8 -5 2 0.061 3.531 5.100 0.655 o -8 -5 3 0.971 0.430 0.444 82.758 o -8 -5 4 0.005 -0.627 0.215 370.153 o -8 -4 1 0.454 -0.263 0.259 250.384 o -8 -4 2 0.820 0.517 0.368 118.993 o -8 -4 3 0.000 -0.760 0.251 271.129 o -8 -4 4 2.837 3.808 0.609 29.762 o -8 -4 5 2.533 3.758 0.463 43.102 o -8 -3 1 0.200 -0.392 0.226 331.515 o -8 -3 2 0.343 0.270 0.177 513.874 o -8 -3 3 4.031 4.882 0.365 34.247 o -8 -3 4 2.983 3.120 0.273 69.277 o -8 -3 5 0.851 1.205 0.219 254.187 o -8 -3 6 2.220 2.157 0.353 80.073 o -8 -2 1 7.486 12.693 0.813 6.769 o -8 -2 2 1.045 0.680 0.292 171.808 o -8 -2 3 0.123 -0.327 0.117 1250.360 o -8 -2 4 0.520 -0.265 0.189 460.076 o -8 -2 5 0.636 0.106 0.199 404.672 o -8 -2 6 0.353 -0.221 0.219 350.581 o -8 -2 7 1.716 2.566 0.256 114.262 o -8 -1 1 2.483 1.907 0.281 101.291 o -8 -1 2 0.668 -0.020 0.277 215.741 o -8 -1 3 0.474 -0.082 0.215 361.285 o -8 -1 4 3.477 6.341 0.384 29.044 o -8 -1 5 0.371 -0.028 0.193 448.697 o -8 -1 6 0.000 -0.458 0.175 554.581 o -8 -1 7 0.076 -0.331 0.195 448.936 o -8 0 1 0.116 -0.070 0.186 492.051 o -8 0 2 7.026 14.547 1.081 5.192 o -8 0 3 8.708 13.809 1.359 4.096 o -8 0 4 0.193 0.294 0.294 194.738 o -8 0 5 3.441 4.729 0.390 37.228 o -8 0 6 2.029 2.371 0.223 123.086 o -8 0 7 0.007 -0.490 0.416 98.592 o -8 1 1 0.067 -0.323 0.144 819.750 o -8 1 2 3.338 3.060 0.270 65.054 o -8 1 3 8.343 7.395 0.894 8.780 o -8 1 4 6.711 6.226 0.754 12.726 o -8 1 5 0.154 -0.039 0.255 262.455 o -8 1 6 1.623 1.092 0.482 63.969 o -8 1 7 0.067 -0.588 0.277 221.771 o -8 2 1 0.991 1.261 0.162 345.293 o -8 2 2 0.311 -0.224 0.131 971.937 o -8 2 3 0.448 0.353 0.188 443.475 o -8 2 4 0.135 0.196 0.392 110.555 o -8 2 5 0.618 0.364 0.186 436.321 o -8 2 6 0.119 -0.523 0.247 280.445 o -8 2 7 0.095 -0.308 0.285 209.398 o -8 3 1 4.697 5.104 0.412 27.888 o -8 3 2 0.531 -0.106 0.199 417.091 o -8 3 3 0.152 -0.476 0.186 491.394 o -8 3 4 0.184 -0.588 0.196 441.811 o -8 3 5 1.099 0.981 0.263 191.208 o -8 3 6 0.615 -0.131 0.257 251.883 o -8 3 7 0.070 -0.588 0.392 110.899 o -8 4 1 1.193 1.431 0.217 216.828 o -8 4 2 1.153 0.859 0.202 286.755 o -8 4 3 3.066 3.576 0.379 49.211 o -8 4 4 0.158 -0.082 0.227 329.898 o -8 4 5 0.655 -0.157 0.231 308.505 o -8 5 1 0.856 0.263 0.673 37.255 o -8 5 2 0.008 -0.218 0.257 258.803 o -7 -8 1 0.245 -0.647 0.740 31.140 o -7 -7 1 0.009 -0.664 0.499 68.568 o -7 -7 2 1.158 0.219 0.257 227.931 o -7 -7 3 2.625 4.021 0.543 34.309 o -7 -6 1 1.511 0.719 0.416 86.909 o -7 -6 2 0.032 -1.033 0.980 17.756 o -7 -6 3 0.026 -0.738 0.292 199.641 o -7 -6 4 0.355 -0.278 1.146 12.995 o -7 -6 5 1.085 0.620 0.823 24.685 o -7 -5 1 0.801 1.018 0.210 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-0.546 0.221 348.154 o 7 -2 9 2.453 2.271 0.298 88.853 o 7 -1 0 14.666 23.206 0.715 2.413 o 7 -1 1 0.258 0.219 0.132 925.005 o 7 -1 2 40.345 61.098 1.030 0.355 o 7 -1 3 8.480 13.419 0.916 5.628 o 7 -1 4 12.952 15.982 1.258 3.144 o 7 -1 5 2.041 3.453 0.496 44.425 o 7 -1 6 1.317 0.683 0.445 78.823 o 7 -1 7 3.476 3.216 0.571 32.043 o 7 -1 8 3.986 3.446 0.458 36.678 o 7 -1 9 0.015 -0.403 0.170 591.531 o 7 -1 10 0.433 -0.124 0.230 318.090 o 7 0 0 0.693 0.724 0.175 427.541 o 7 0 1 4.622 4.674 0.378 31.506 o 7 0 2 9.503 15.456 0.468 5.563 o 7 0 3 17.417 17.873 0.482 2.857 o 7 0 4 8.773 18.025 0.601 4.699 o 7 0 5 1.973 1.385 0.353 96.409 o 7 0 6 2.535 3.450 0.365 57.354 o 7 0 7 0.553 -0.481 0.760 29.485 o 7 0 8 3.494 3.308 0.502 36.675 o 7 0 9 3.764 2.859 0.390 48.024 o 7 0 10 0.274 -0.235 0.204 407.140 o 7 0 11 0.017 -0.766 0.170 587.705 o 7 1 0 15.956 18.241 0.639 2.948 o 7 1 1 0.002 -0.083 0.105 1560.440 o 7 1 2 0.435 0.434 0.122 929.513 o 7 1 3 55.176 74.912 1.147 0.217 o 7 1 4 3.387 7.140 0.894 13.082 o 7 1 5 10.847 18.696 0.575 3.953 o 7 1 6 1.524 0.632 0.269 181.404 o 7 1 7 10.603 17.132 1.269 3.329 o 7 1 8 1.311 1.086 0.213 237.512 o 7 1 9 1.393 0.610 0.390 99.691 o 7 1 10 0.624 0.607 0.355 127.987 o 7 1 11 0.036 -0.309 0.157 689.149 o 7 1 12 0.707 0.118 0.322 160.008 o 7 2 0 3.503 2.729 0.213 75.684 o 7 2 1 75.266 122.519 2.275 0.093 o 7 2 2 39.727 47.573 0.856 0.478 o 7 2 3 2.355 2.808 0.226 98.197 o 7 2 4 12.658 15.382 0.645 4.235 o 7 2 5 29.453 52.671 1.228 0.529 o 7 2 6 4.602 3.639 0.513 29.527 o 7 2 7 1.667 0.638 0.686 34.469 o 7 2 8 0.598 0.602 0.146 610.799 o 7 2 9 0.239 0.063 0.300 188.933 o 7 2 10 3.412 2.549 0.417 50.346 o 7 2 11 1.902 1.679 0.251 139.572 o 7 2 12 0.019 -0.378 0.202 419.000 o 7 3 0 59.108 94.091 1.347 0.157 o 7 3 1 2.294 1.605 0.155 180.463 o 7 3 2 83.185 103.504 1.578 0.105 o 7 3 3 13.079 23.852 0.732 2.525 o 7 3 4 11.733 18.538 0.968 3.328 o 7 3 5 3.909 4.136 0.253 47.129 o 7 3 6 2.064 1.813 0.500 53.367 o 7 3 7 2.563 2.255 0.381 67.653 o 7 3 8 3.960 3.800 0.218 52.399 o 7 3 9 0.502 0.255 0.295 190.447 o 7 3 10 4.667 3.885 0.525 27.765 o 7 3 11 4.162 5.175 0.310 34.369 o 7 3 12 0.360 0.312 0.230 311.152 o 7 4 0 0.385 0.623 0.122 874.469 o 7 4 1 1.321 1.878 0.248 157.103 o 7 4 2 1.269 1.222 0.303 141.530 o 7 4 3 13.484 20.354 0.605 3.044 o 7 4 4 17.519 32.393 0.836 1.415 o 7 4 5 0.030 -0.267 0.332 155.198 o 7 4 6 6.927 5.539 0.923 10.853 o 7 4 7 4.256 4.141 0.619 24.081 o 7 4 8 2.753 2.574 0.365 64.615 o 7 4 9 0.489 -0.462 0.444 86.026 o 7 4 10 0.000 -0.640 0.853 23.436 o 7 4 11 1.462 1.005 0.288 153.713 o 7 4 12 1.461 2.387 0.320 100.211 o 7 5 0 0.184 -0.230 0.186 491.088 o 7 5 1 4.718 3.280 0.680 22.471 o 7 5 2 0.327 0.285 0.328 156.297 o 7 5 3 9.242 16.033 0.689 5.032 o 7 5 4 11.500 22.573 0.783 2.891 o 7 5 5 2.041 2.000 0.336 90.655 o 7 5 6 0.160 -0.082 0.358 133.313 o 7 5 7 0.259 0.352 0.682 36.566 o 7 5 8 3.813 4.827 0.378 35.133 o 7 5 9 5.474 5.248 0.314 27.101 o 7 5 10 0.331 -0.240 0.284 210.148 o 7 5 11 0.438 -0.176 0.230 316.145 o 7 5 12 2.285 2.611 0.308 83.075 o 7 6 0 1.263 0.050 0.363 121.818 o 7 6 1 0.220 -0.238 0.433 90.875 o 7 6 2 3.938 3.314 0.346 46.988 o 7 6 3 2.357 0.904 1.793 5.230 o 7 6 4 0.797 0.268 0.373 118.353 o 7 6 5 3.398 4.172 0.722 21.740 o 7 6 6 2.856 2.545 0.457 49.628 o 7 6 7 0.030 -0.208 0.563 53.839 o 7 6 8 1.272 0.510 0.727 31.378 o 7 6 9 0.274 -0.225 0.218 357.393 o 7 6 10 1.057 -0.116 0.256 240.215 o 7 6 11 4.901 5.545 0.555 21.073 o 7 6 12 0.444 -0.098 0.240 291.011 o 7 7 0 1.641 1.327 0.337 110.515 o 7 7 1 0.007 -0.336 0.186 492.958 o 7 7 2 3.730 4.047 0.683 22.890 o 7 7 3 1.262 0.250 0.282 188.716 o 7 7 4 0.541 -0.103 0.343 143.475 o 7 7 5 1.148 0.562 0.250 223.753 o 7 7 6 0.011 -0.728 0.747 30.611 o 7 7 7 0.003 0.317 0.659 39.250 o 7 7 8 0.014 -0.349 0.328 158.578 o 7 7 9 0.388 0.127 0.209 380.434 o 7 7 10 0.312 -0.202 0.220 350.201 o 7 7 11 0.196 -0.402 0.244 285.648 o 7 8 0 0.295 0.019 0.351 137.928 o 7 8 1 0.009 -0.938 0.250 274.208 o 7 8 2 0.113 -0.424 0.225 335.423 o 7 8 3 0.221 -0.438 0.238 300.696 o 7 8 4 0.536 0.057 0.181 498.199 o 7 8 5 0.226 -0.267 0.194 449.981 o 7 8 6 1.455 1.914 0.250 148.784 o 7 8 7 2.596 2.206 0.260 97.784 o 7 8 8 0.367 -0.414 0.178 525.426 o 7 8 9 0.019 -0.834 0.215 369.707 o 7 8 10 0.006 -0.785 0.235 308.100 o 7 9 3 0.006 -0.476 0.464 79.367 o 7 9 4 0.962 1.269 0.258 191.031 o 7 9 5 0.696 1.009 0.368 114.926 o 7 9 6 0.022 -0.644 0.211 382.026 o 7 9 7 0.247 -0.143 0.382 116.456 o 8 -5 0 1.706 2.597 0.471 55.711 o 8 -4 0 0.206 0.043 0.179 528.535 o 8 -4 1 0.043 -0.027 0.223 341.966 o 8 -4 2 0.076 8.631 11.181 0.136 o 8 -4 3 0.230 -0.211 0.381 117.157 o 8 -4 4 0.014 -0.836 0.282 214.929 o 8 -3 0 0.335 -0.061 0.204 405.412 o 8 -3 1 0.958 1.027 0.408 92.547 o 8 -3 2 0.844 0.461 0.479 71.862 o 8 -3 3 0.940 0.698 1.550 7.071 o 8 -3 4 0.981 0.967 0.424 86.494 o 8 -3 5 1.557 1.008 0.508 59.114 o 8 -3 6 1.698 1.800 0.734 28.667 o 8 -2 0 0.015 -0.438 0.128 1047.470 o 8 -2 1 0.455 0.120 0.370 122.958 o 8 -2 2 0.063 -0.530 0.315 171.836 o 8 -2 3 0.092 -0.439 0.300 189.377 o 8 -2 4 0.993 0.605 0.217 289.732 o 8 -2 5 0.001 -0.467 0.557 55.082 o 8 -2 6 1.311 0.739 0.323 137.761 o 8 -2 7 1.615 0.579 0.812 25.052 o 8 -1 0 0.041 -0.588 0.277 221.810 o 8 -1 1 0.101 -0.084 0.126 1070.250 o 8 -1 2 2.121 2.497 0.297 91.724 o 8 -1 3 0.669 -0.009 0.478 73.985 o 8 -1 4 0.875 0.035 0.695 35.049 o 8 -1 5 0.057 -0.116 0.383 116.484 o 8 -1 6 5.683 6.942 0.609 15.463 o 8 -1 7 3.585 3.653 0.354 46.527 o 8 -1 8 0.711 0.883 0.260 215.412 o 8 0 0 0.001 0.000 0.148 776.414 o 8 0 1 0.116 -0.176 0.094 1920.860 o 8 0 2 0.990 1.151 0.188 301.475 o 8 0 3 3.000 1.506 0.804 23.003 o 8 0 4 0.048 -0.018 0.397 108.028 o 8 0 5 3.040 2.884 0.549 36.801 o 8 0 6 0.269 -0.344 0.209 388.732 o 8 0 7 0.033 -0.392 0.196 443.605 o 8 0 8 0.091 -0.331 0.177 541.575 o 8 0 9 0.003 -0.767 0.257 258.890 o 8 1 0 0.165 -0.039 0.121 1148.240 o 8 1 1 2.091 1.489 0.263 132.538 o 8 1 2 0.371 0.235 0.141 788.105 o 8 1 3 0.493 -0.195 0.186 476.797 o 8 1 4 1.351 1.527 0.353 104.834 o 8 1 5 0.739 0.505 0.181 429.117 o 8 1 6 6.674 8.822 2.666 2.079 o 8 1 7 1.755 2.243 0.324 95.539 o 8 1 8 0.023 -0.588 0.168 603.823 o 8 1 9 0.002 -0.809 0.251 271.129 o 8 1 10 0.002 -0.588 0.275 226.360 o 8 2 0 10.124 13.603 0.703 5.546 o 8 2 1 0.508 -0.186 0.135 877.124 o 8 2 2 6.685 6.375 0.571 15.325 o 8 2 3 3.866 4.896 0.680 20.939 o 8 2 4 3.307 3.177 0.344 54.626 o 8 2 5 0.057 -0.223 0.283 212.903 o 8 2 6 0.027 -0.293 0.266 241.640 o 8 2 7 7.246 6.500 1.429 5.853 o 8 2 8 4.274 5.098 0.339 32.896 o 8 2 9 0.401 -0.091 0.204 403.206 o 8 2 10 0.656 0.327 0.205 367.156 o 8 3 0 10.008 18.893 1.152 3.324 o 8 3 1 8.075 9.008 1.106 6.650 o 8 3 2 1.425 1.158 0.178 272.926 o 8 3 3 4.335 4.194 0.277 41.356 o 8 3 4 2.125 2.072 0.291 102.677 o 8 3 5 0.440 0.369 0.140 758.188 o 8 3 6 2.531 1.828 0.276 103.783 o 8 3 7 1.171 0.737 0.343 126.894 o 8 3 8 1.848 1.418 0.203 187.884 o 8 3 9 0.700 -0.196 0.146 721.647 o 8 3 10 0.450 -0.112 0.165 604.585 o 8 3 11 0.395 0.075 0.262 245.078 o 8 4 0 0.007 0.820 0.292 193.492 o 8 4 1 1.082 0.522 0.287 180.498 o 8 4 2 0.473 0.564 0.371 119.911 o 8 4 3 0.017 -0.396 0.380 118.239 o 8 4 4 0.545 1.344 0.479 69.515 o 8 4 5 0.256 -0.066 0.275 225.417 o 8 4 6 0.052 -0.483 0.510 65.703 o 8 4 7 3.403 3.280 0.487 38.508 o 8 4 8 4.626 5.931 0.380 25.988 o 8 4 9 0.807 0.816 0.209 305.990 o 8 4 10 0.029 -0.685 0.142 840.950 o 8 4 11 0.027 -0.275 0.404 104.752 o 8 5 0 0.018 -0.527 0.126 1069.740 o 8 5 1 0.261 0.004 0.206 400.343 o 8 5 2 0.162 -0.623 0.506 66.706 o 8 5 3 0.013 -0.122 0.436 89.978 o 8 5 4 0.006 -0.453 0.244 286.814 o 8 5 5 0.060 -0.370 0.262 248.960 o 8 5 6 0.215 11.181 11.377 0.131 o 8 5 7 0.031 -0.669 0.144 825.523 o 8 5 8 0.883 1.275 0.241 214.220 o 8 5 9 1.085 1.100 0.268 181.609 o 8 5 10 1.950 2.823 0.265 97.707 o 8 6 0 3.650 4.238 0.402 38.133 o 8 6 1 1.044 1.320 0.372 103.899 o 8 6 2 0.346 -0.196 0.188 473.010 o 8 6 3 0.963 0.707 0.291 175.363 o 8 6 4 0.378 0.270 0.191 444.544 o 8 6 5 0.916 0.118 0.205 362.769 o 8 6 6 0.776 0.123 0.191 423.737 o 8 6 7 0.311 -0.745 0.263 244.843 o 8 6 8 2.481 3.161 0.333 66.418 o 8 6 9 1.982 3.029 0.233 100.821 o 8 6 10 0.005 -0.690 0.223 344.333 o 8 7 0 0.507 -0.770 0.674 37.467 o 8 7 1 1.035 0.877 0.319 143.976 o 8 7 2 0.022 -0.981 0.263 246.472 o 8 7 3 0.007 -0.420 0.222 345.071 o 8 7 4 0.175 -0.573 0.219 356.298 o 8 7 5 0.000 -0.535 0.235 308.101 o 8 7 6 2.263 2.776 0.367 67.792 o 8 7 7 3.062 4.765 0.398 38.916 o 8 7 8 0.098 -0.205 0.244 286.311 o 9 -2 0 0.422 0.034 0.160 639.621 o 9 -2 1 0.004 -0.757 0.285 209.508 o 9 -2 2 0.278 -0.441 0.251 269.545 o 9 -2 3 0.001 -0.167 0.662 38.923 o 9 -1 0 2.478 2.610 0.246 94.957 o 9 -1 1 3.708 4.149 0.357 41.463 o 9 -1 2 0.098 -0.089 0.340 147.830 o 9 -1 3 0.899 0.012 0.452 81.815 o 9 -1 4 0.403 0.148 0.523 61.979 o 9 -1 5 0.029 0.189 0.705 34.293 o 9 0 0 0.609 0.498 0.141 664.487 o 9 0 1 0.164 -0.335 0.144 820.598 o 9 0 2 3.715 4.097 0.313 45.049 o 9 0 3 1.915 2.772 0.344 77.865 o 9 0 4 0.039 -0.356 0.311 176.493 o 9 0 5 0.042 -0.720 0.229 326.349 o 9 0 6 0.286 -0.118 0.317 169.109 o 9 1 0 0.111 -0.422 0.162 651.700 o 9 1 1 0.924 0.930 0.278 183.488 o 9 1 2 1.546 1.371 0.216 198.492 o 9 1 3 0.031 -0.719 0.190 471.335 o 9 1 4 0.349 -0.454 0.439 88.465 o 9 1 5 0.007 -0.588 0.277 221.832 o 9 1 6 0.382 -0.543 0.199 423.834 o 9 1 7 0.063 -0.165 0.239 298.759 o 9 2 0 2.573 2.285 0.271 93.515 o 9 2 1 0.017 -0.392 0.226 332.740 o 9 2 2 0.534 -0.484 0.188 462.825 o 9 2 3 0.201 -0.177 0.219 353.511 o 9 2 4 0.044 -0.437 0.245 284.750 o 9 2 5 0.081 -0.382 0.239 298.693 o 9 2 6 1.870 1.276 0.220 180.999 o 9 2 7 0.751 0.825 0.313 156.031 o 9 2 8 0.176 -0.578 0.239 298.082 o 9 3 0 3.989 6.590 0.533 21.451 o 9 3 1 9.790 18.475 0.990 3.691 o 9 3 2 0.001 -0.350 0.186 492.961 o 9 3 3 5.740 16.906 1.213 4.499 o 9 3 4 1.496 1.099 0.213 223.085 o 9 3 5 0.029 -0.490 0.160 665.393 o 9 3 6 0.412 0.092 0.179 510.866 o 9 3 7 0.063 -0.273 0.180 525.131 o 9 3 8 0.413 -0.353 0.186 484.535 o 9 4 0 0.746 0.196 0.263 232.429 o 9 4 1 0.271 0.138 0.283 210.896 o 9 4 2 3.505 2.640 0.566 34.462 o 9 4 3 0.043 -0.674 0.116 1268.530 o 9 4 4 0.600 0.576 0.195 383.641 o 9 4 5 0.041 -0.523 0.188 480.529 o 9 4 6 0.214 0.035 0.179 525.153 o 9 4 7 0.026 -0.539 0.177 542.201 o 9 4 8 0.678 0.267 0.310 170.516 o 9 5 0 0.027 -0.310 0.456 82.047 o 9 5 1 1.164 1.856 0.296 132.036 o 9 5 2 1.531 1.582 0.219 183.750 o 9 5 3 0.105 -0.534 0.145 811.342 o 9 5 4 0.266 -0.429 0.192 457.263 o 9 5 5 0.923 0.446 0.251 238.010 o 9 5 6 0.507 0.340 0.294 189.674 o 9 5 7 0.245 -0.358 0.250 272.944 o 9 6 3 0.393 0.634 0.381 113.743 o 9 6 4 0.018 -0.757 0.244 286.526 o 9 6 5 0.107 -0.654 0.340 147.818 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn O001 O 0.1293(3) 0.6370(3) 0.46527(18) 0.0811(8) Uani 1.000000 . O002 O 0.2587(4) 0.3536(3) 0.2639(2) 0.0875(8) Uani 1.000000 . O003 O 0.2860(3) 0.2496(4) 0.6551(2) 0.0940(9) Uani 1.000000 . O004 O 0.0300(4) 0.9282(3) 0.3884(2) 0.0937(9) Uani 1.000000 . N005 N 0.3174(3) 0.3914(3) 0.4234(2) 0.0724(8) Uani 1.000000 . O006 O 0.3593(6) 0.2770(4) 0.0964(2) 0.1290(14) Uani 1.000000 . C007 C 0.1585(4) 0.6008(4) 0.2939(3) 0.0761(10) Uani 1.000000 . C008 C 0.1198(4) 0.6918(4) 0.3595(3) 0.0745(9) Uani 1.000000 . C009 C 0.3933(4) 0.1908(4) 0.5874(3) 0.0752(9) Uani 1.000000 . C00A C 0.1992(4) 0.4289(4) 0.3427(3) 0.0748(10) Uani 1.000000 . C00B C 0.4810(4) 0.4482(4) 0.3783(3) 0.0770(10) Uani 1.000000 . C00C C 0.0679(4) 0.8501(5) 0.3162(3) 0.0829(10) Uani 1.000000 . C00D C 0.4286(5) 0.3649(4) 0.2289(3) 0.0835(11) Uani 1.000000 . C00E C 0.5411(4) 0.4086(4) 0.2791(3) 0.0799(10) Uani 1.000000 . C00F C 0.3370(5) 0.2254(4) 0.4812(3) 0.0835(10) Uani 1.000000 . C00G C 0.1439(5) 0.6665(5) 0.1863(3) 0.0894(11) Uani 1.000000 . C00H C 0.0976(6) 0.8203(6) 0.1453(3) 0.1002(13) Uani 1.000000 . C00I C 0.0584(5) 0.9142(6) 0.2088(4) 0.0970(13) Uani 1.000000 . C00J C 0.6526(10) 0.3306(6) 0.0981(4) 0.127(2) Uani 1.000000 . C00K C 0.4821(8) 0.3224(5) 0.1372(3) 0.1068(16) Uani 1.000000 . C00L C 0.5289(6) 0.1078(5) 0.6388(5) 0.1077(15) Uani 1.000000 . C00M C 0.7102(5) 0.4156(5) 0.2365(4) 0.1054(15) Uani 1.000000 . C00N C -0.0500(6) 1.0825(5) 0.3517(4) 0.1090(14) Uani 1.000000 . C00O C 0.4991(7) 0.1140(6) 0.7438(4) 0.1110(16) Uani 1.000000 . C00P C 0.3544(7) 0.1976(7) 0.7502(3) 0.1113(16) Uani 1.000000 . C00Q C 0.7612(8) 0.3790(7) 0.1476(5) 0.127(2) Uani 1.000000 . C00R C 0.4028(15) 0.2309(8) 0.0040(4) 0.171(3) Uani 1.000000 . H00I H 0.0262(5) 1.0188(6) 0.1797(4) 0.1165(15) Uiso 1.000000 R H00H H 0.0922(6) 0.8632(6) 0.0730(3) 0.1203(16) Uiso 1.000000 R H00G H 0.1659(5) 0.6054(5) 0.1422(3) 0.1073(14) Uiso 1.000000 R H00J H 0.6918(10) 0.3029(6) 0.0380(4) 0.153(3) Uiso 1.000000 R H00Q H 0.8734(8) 0.3871(7) 0.1195(5) 0.153(3) Uiso 1.000000 R H00M H 0.7880(5) 0.4458(5) 0.2699(4) 0.1265(18) Uiso 1.000000 R H00A H 0.0923(4) 0.3897(4) 0.3769(3) 0.0898(11) Uiso 1.000000 R H00b H 0.4684(4) 0.5586(4) 0.3633(3) 0.0924(11) Uiso 1.000000 R H00c H 0.5660(4) 0.4036(4) 0.4292(3) 0.0924(11) Uiso 1.000000 R H00d H 0.2286(5) 0.1866(4) 0.4867(3) 0.1002(12) Uiso 1.000000 R H00e H 0.4196(5) 0.1725(4) 0.4415(3) 0.1002(12) Uiso 1.000000 R H00L H 0.6233(6) 0.0565(5) 0.6111(5) 0.1292(18) Uiso 1.000000 R H00f H 0.030(2) 1.1455(12) 0.305(3) 0.164(2) Uiso 1.000000 GR H00k H -0.147(4) 1.0856(9) 0.315(3) 0.164(2) Uiso 1.000000 GR H00n H -0.086(6) 1.1201(19) 0.4105(6) 0.164(2) Uiso 1.000000 GR H00O H 0.5706(7) 0.0666(6) 0.7979(4) 0.133(2) Uiso 1.000000 R H00P H 0.3043(7) 0.2192(7) 0.8108(3) 0.1336(19) Uiso 1.000000 R H00r H 0.451(11) 0.312(4) -0.051(2) 0.257(5) Uiso 1.000000 GR H00s H 0.485(9) 0.141(6) 0.019(2) 0.257(5) Uiso 1.000000 GR H00t H 0.302(2) 0.209(10) -0.018(4) 0.257(5) Uiso 1.000000 GR H001 H 0.178(7) 0.549(2) 0.4812(5) 0.1216(12) Uiso 1.000000 GR 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 O001 0.0990(15) 0.0820(17) 0.0622(14) -0.0072(12) -0.0009(11) -0.0259(11) O002 0.1088(17) 0.0994(19) 0.0669(14) -0.0228(13) 0.0004(12) -0.0409(13) O003 0.0946(15) 0.123(2) 0.0656(15) -0.0152(14) -0.0012(11) -0.0311(14) O004 0.1029(17) 0.0828(18) 0.0945(19) -0.0041(13) -0.0066(13) -0.0298(15) N005 0.0841(15) 0.0760(18) 0.0598(15) -0.0137(12) 0.0006(12) -0.0252(13) O006 0.222(4) 0.108(2) 0.0651(17) -0.008(2) -0.008(2) -0.0444(17) C007 0.0712(16) 0.097(3) 0.0604(19) -0.0130(15) -0.0001(13) -0.0259(17) C008 0.0710(16) 0.087(2) 0.0645(19) -0.0125(14) 0.0005(13) -0.0223(16) C009 0.0848(18) 0.067(2) 0.074(2) -0.0151(14) -0.0018(15) -0.0209(16) C00A 0.0809(17) 0.089(2) 0.0611(18) -0.0199(15) 0.0041(14) -0.0313(16) C00B 0.0807(18) 0.078(2) 0.073(2) -0.0121(14) -0.0047(14) -0.0238(16) C00C 0.0791(17) 0.085(2) 0.082(2) -0.0085(16) -0.0052(15) -0.0234(19) C00D 0.114(3) 0.072(2) 0.0581(19) -0.0048(18) 0.0099(17) -0.0205(16) C00E 0.0870(19) 0.071(2) 0.073(2) -0.0050(15) 0.0076(16) -0.0166(16) C00F 0.111(2) 0.073(2) 0.069(2) -0.0181(17) -0.0029(17) -0.0237(17) C00G 0.097(2) 0.105(3) 0.062(2) -0.0036(19) -0.0089(16) -0.0223(19) C00H 0.106(3) 0.117(3) 0.065(2) -0.006(2) -0.0113(18) -0.013(2) C00I 0.098(2) 0.095(3) 0.087(3) -0.0076(19) -0.0074(19) -0.013(2) C00J 0.183(5) 0.097(3) 0.072(3) 0.018(3) 0.045(3) -0.020(2) C00K 0.180(4) 0.075(3) 0.053(2) 0.007(3) 0.009(2) -0.0198(18) C00L 0.096(3) 0.089(3) 0.132(4) -0.005(2) -0.011(2) -0.028(3) C00M 0.093(2) 0.098(3) 0.096(3) 0.006(2) 0.017(2) -0.006(2) C00N 0.121(3) 0.084(3) 0.119(4) -0.004(2) -0.014(3) -0.029(3) C00O 0.122(4) 0.107(3) 0.090(3) -0.032(3) -0.034(3) 0.005(3) C00P 0.117(3) 0.149(4) 0.065(2) -0.050(3) -0.009(2) -0.013(2) C00Q 0.134(4) 0.116(4) 0.098(4) 0.015(3) 0.038(3) -0.019(3) C00R 0.336(11) 0.120(4) 0.066(3) -0.012(5) -0.003(4) -0.051(3) 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 C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 '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' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 '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 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 '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 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 '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_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -2 0 0 99.79 3.6 -2 0 0 101.59 3.5 -2 0 0 98.49 3.6 -2 0 0 99.99 3.2 -2 0 0 99.99 3.2 -2 0 0 107.69 8.8 2 0 0 97.59 3.5 2 0 0 105.09 3.5 2 0 0 99.09 8.9 2 0 0 101.59 3.2 2 0 0 100.79 3.2 2 0 0 99.09 3.4 -3 0 0 3.2 0.2 -3 0 0 2.5 3.5 -3 0 0 2.9 0.3 3 0 0 0.5 3.7 3 0 0 2.6 0.4 -4 0 0 0.2 0.1 -4 0 0 0 0.1 -4 0 0 0.1 0.1 4 0 0 0.2 0.1 4 0 0 -3.4 4.4 4 0 0 0 0.1 4 0 0 2.3 4.4 4 0 0 0 0.1 4 0 0 0.2 0.1 4 0 0 0.2 0.1 -5 0 0 121.19 4.8 -5 0 0 119.89 4.5 -5 0 0 123.79 4.9 5 0 0 116.29 4.8 5 0 0 116.79 4.5 5 0 0 118.19 4.4 5 0 0 120.69 4.5 5 0 0 113.59 4.6 -6 0 0 3.3 0.6 -6 0 0 2.6 0.5 -6 0 0 5.2 0.7 6 0 0 3.9 0.5 6 0 0 4.4 0.6 6 0 0 4 0.3 6 0 0 4.7 0.6 6 0 0 3.5 0.3 -7 0 0 0.7 0.3 -7 0 0 0.7 0.3 -7 0 0 0 0.3 7 0 0 0.5 0.2 7 0 0 0.3 0.1 7 0 0 0.1 0.2 7 0 0 0.4 0.1 -8 0 0 0 0.2 -8 0 0 0.2 0.2 -8 0 0 0 0.2 8 0 0 -0.1 0.1 -9 0 0 0.4 0.4 -9 0 0 0.4 0.3 9 0 0 0.1 0.1 9 0 0 0.4 0.2 9 0 0 0.2 0.2 9 0 0 0.3 0.2 9 -1 0 1.4 0.3 9 -1 0 1.5 0.3 9 -1 0 1.3 0.2 9 -1 0 1.3 0.4 -9 1 0 1.3 0.5 -9 1 0 1 0.4 -8 1 0 -0.3 0.2 -8 1 0 -0.3 0.2 7 -1 0 12.3 0.7 7 -1 0 13 1.2 7 -1 0 11.5 0.7 7 -1 0 11.2 0.9 -7 1 0 10.8 1 -7 1 0 12.6 1.4 6 -1 0 0 0.1 6 -1 0 -0.1 0.1 6 -1 0 0.3 0.6 6 -1 0 -0.1 0.1 6 -1 0 0.1 0.1 -6 1 0 -0.3 0.1 -6 1 0 0 0.1 5 -1 0 8.4 0.5 5 -1 0 8.1 0.5 5 -1 0 7.1 0.8 5 -1 0 7.3 0.4 5 -1 0 6.1 7.6 5 -1 0 2.2 11 5 -1 0 8 0.4 5 -1 0 7.4 0.7 5 -1 0 7.3 0.8 5 -1 0 8 0.7 5 -1 0 7.9 0.6 -5 1 0 7.5 0.5 -5 1 0 7 0.9 -5 1 0 7.6 0.7 -5 1 0 7.7 0.4 -5 1 0 8.9 0.9 4 -1 0 3.5 0.4 4 -1 0 3.9 6.2 4 -1 0 10.7 10.9 4 -1 0 3.6 0.5 4 -1 0 3.1 0.2 4 -1 0 3 0.4 4 -1 0 3 0.3 4 -1 0 2.7 0.3 4 -1 0 3.4 0.2 4 -1 0 3.8 0.3 -4 1 0 3.4 0.3 -4 1 0 3.3 0.2 -4 1 0 3.8 0.4 3 -1 0 0.7 0.2 3 -1 0 1 0.1 3 -1 0 4.1 5.4 3 -1 0 5.8 8.4 3 -1 0 0.5 0.1 3 -1 0 0.5 0.2 3 -1 0 0.5 0.1 -3 1 0 0.6 0.2 -3 1 0 0.7 0.1 -3 1 0 0.7 0.2 -3 1 0 0.8 0.1 -3 1 0 0.9 0.2 2 -1 0 418.16 13.4 2 -1 0 446.36 34.8 2 -1 0 407.26 13.2 2 -1 0 401.76 13.3 2 -1 0 406.86 13.1 2 -1 0 400.36 13.1 2 -1 0 395.16 13.4 2 -1 0 431.26 30.6 2 -1 0 411.46 13 2 -1 0 420.76 13.1 -2 1 0 399.46 13.2 -2 1 0 412.16 13.4 -2 1 0 413.26 13.2 1 -1 0 1042.4 56.79 -1 1 0 1120.69 56.89 0 -1 0 720.23 43.1 0 1 0 678.23 41.7 -1 -1 0 118.19 4.1 -1 -1 0 118.29 3.9 -1 -1 0 117.29 4 -1 -1 0 121.99 3.9 -1 -1 0 140.19 17.6 -1 -1 0 121.59 3.9 -1 -1 0 121.19 4 1 1 0 119.59 4 1 1 0 123.29 4 1 1 0 116.29 4.1 1 1 0 124.49 16.9 1 1 0 120.99 4 1 1 0 120.99 4 1 1 0 122.99 4 -2 -1 0 8801.82 320.47 2 1 0 9999 323.07 -3 -1 0 1316.57 59.59 -3 -1 0 1253.37 40.6 3 1 0 1304.67 62.39 -4 -1 0 0 4.3 4 1 0 -6.4 6.1 -5 -1 0 12.1 1 -5 -1 0 10.5 1 -5 -1 0 10.1 1 5 1 0 11.9 0.9 5 1 0 11.5 1 5 1 0 11 0.9 5 1 0 10.7 0.8 -6 -1 0 24.1 1.7 -6 -1 0 20.5 1.5 -6 -1 0 22.2 1.5 6 1 0 21.4 0.8 6 1 0 22.5 1.4 6 1 0 19.7 1.3 6 1 0 22.5 1.4 6 1 0 21.6 0.9 -7 -1 0 9 1.1 -7 -1 0 9.4 1.1 7 1 0 8.7 1 7 1 0 9.4 0.5 7 1 0 9.4 0.6 -8 -1 0 0.1 0.3 -8 -1 0 0.2 0.2 8 1 0 0 0.1 8 1 0 0 0.2 8 1 0 -0.2 0.1 -9 -1 0 -0.4 0.3 -9 -1 0 -0.1 0.3 9 1 0 -0.2 0.1 9 1 0 -0.2 0.2 9 -2 0 0.1 0.1 9 -2 0 0.2 0.3 9 -2 0 0 0.2 -9 2 0 0 0.3 -9 2 0 -0.5 0.4 8 -2 0 -0.2 0.1 8 -2 0 -0.4 0.2 8 -2 0 -0.2 0.1 -8 2 0 -0.1 0.3 7 -2 0 12.7 0.9 7 -2 0 13.5 0.6 7 -2 0 13.5 0.8 7 -2 0 13.9 0.7 7 -2 0 14.2 1.3 7 -2 0 15.5 0.9 -7 2 0 14.2 1.2 -7 2 0 12.8 1.4 6 -2 0 3.4 0.5 6 -2 0 4.7 0.4 6 -2 0 5.1 0.5 6 -2 0 4.1 0.4 6 -2 0 5.2 0.5 6 -2 0 0.9 1.7 -6 2 0 4.8 0.5 -6 2 0 4 0.3 5 -2 0 79.19 3.1 5 -2 0 87.29 3.6 5 -2 0 79.89 2.9 5 -2 0 82.09 3.7 5 -2 0 86.49 2.9 5 -2 0 81.69 3 5 -2 0 79.59 3.1 5 -2 0 84.59 3 -5 2 0 80.09 3.1 -5 2 0 82.49 3.3 -5 2 0 80.09 2.9 -5 2 0 78.69 3.7 4 -2 0 3.8 0.4 4 -2 0 4.1 0.6 4 -2 0 4.4 11 4 -2 0 4.9 0.5 4 -2 0 4.7 0.6 4 -2 0 7.5 16.2 4 -2 0 5 0.6 4 -2 0 4.6 0.4 4 -2 0 5.1 0.4 -4 2 0 4 0.5 -4 2 0 4.5 0.6 -4 2 0 4.6 0.4 -4 2 0 5.9 0.6 -4 2 0 5.1 0.5 3 -2 0 197.58 7.2 3 -2 0 172.28 26.9 3 -2 0 209.28 6.7 3 -2 0 205.28 6.8 3 -2 0 209.78 6.9 3 -2 0 206.18 34 3 -2 0 197.88 7.1 3 -2 0 199.98 7.1 3 -2 0 203.68 6.9 -3 2 0 201.78 7 -3 2 0 195.68 6.7 -3 2 0 199.98 6.9 -3 2 0 210.48 7.3 -3 2 0 204.98 6.9 2 -2 0 215.08 7.3 2 -2 0 216.38 7.5 2 -2 0 179.68 29.7 2 -2 0 224.68 7.4 2 -2 0 216.38 7.3 2 -2 0 219.98 7.4 2 -2 0 223.68 7.2 2 -2 0 220.78 7.5 -2 2 0 217.08 7.3 -2 2 0 222.48 7.2 -2 2 0 220.98 7.4 -2 2 0 225.28 7.3 -2 2 0 225.38 7.4 -2 2 0 214.78 7.1 -2 2 0 215.98 7.5 1 -2 0 538.15 17.4 1 -2 0 540.65 17.4 1 -2 0 535.25 17.3 1 -2 0 543.05 17.5 1 -2 0 633.64 51.89 1 -2 0 543.35 17.3 1 -2 0 538.45 17.4 -1 2 0 532.75 17.3 -1 2 0 524.05 17.4 -1 2 0 537.65 17.4 -1 2 0 529.05 17.4 -1 2 0 554.34 17.4 -1 2 0 532.95 17.4 0 -2 0 709.73 57.49 0 2 0 785.62 59.69 -1 -2 0 111.09 3.8 -1 -2 0 104.39 3.8 -1 -2 0 78.49 18.9 -1 -2 0 109.09 3.7 -1 -2 0 103.59 3.8 -1 -2 0 105.79 3.8 -1 -2 0 108.19 3.8 1 2 0 112.09 3.9 1 2 0 111.09 3.8 1 2 0 107.29 3.8 1 2 0 105.09 3.9 1 2 0 88.19 17.8 1 2 0 109.99 3.8 -2 -2 0 222.98 8 -2 -2 0 294.27 37.3 -2 -2 0 230.48 7.7 -2 -2 0 231.48 7.7 -2 -2 0 231.68 7.6 -2 -2 0 234.58 7.9 -2 -2 0 240.88 8 -2 -2 0 240.38 7.9 2 2 0 233.78 7.9 2 2 0 231.38 8 2 2 0 241.88 7.8 2 2 0 237.68 7.8 2 2 0 243.88 7.9 2 2 0 237.88 7.9 2 2 0 238.38 32 -3 -2 0 54.89 17.3 -3 -2 0 68.29 2.6 -3 -2 0 70.69 2.6 -3 -2 0 69.59 2.9 -3 -2 0 68.59 2.7 3 2 0 70.29 2.9 3 2 0 69.39 2.5 3 2 0 52.99 16.4 3 2 0 67.79 2.6 3 2 0 70.49 2.5 3 2 0 69.29 2.8 3 2 0 69.89 2.6 -4 -2 0 562.64 18.3 -4 -2 0 584.54 48.8 -4 -2 0 572.14 18.3 -4 -2 0 554.24 17.9 -4 -2 0 571.04 18.6 4 2 0 558.44 17.9 4 2 0 563.44 18.4 4 2 0 563.44 17.9 4 2 0 538.05 18.5 4 2 0 523.25 18.3 4 2 0 558.84 17.9 4 2 0 569.14 18 -5 -2 0 324.17 11.6 -5 -2 0 323.47 10.8 -5 -2 0 312.57 10.7 -5 -2 0 329.27 11.4 -5 -2 0 354.56 33.9 -5 -2 0 323.67 11.2 5 2 0 324.07 11.3 5 2 0 334.87 10.8 5 2 0 325.67 10.8 5 2 0 324.07 10.8 5 2 0 333.97 10.7 5 2 0 361.06 11.8 5 2 0 372.56 11.6 5 2 0 320.47 34.7 -6 -2 0 44.8 2.4 -6 -2 0 43.9 2.5 6 2 0 44.2 1.6 6 2 0 42.3 1.7 6 2 0 49.3 2.4 6 2 0 44.2 1.8 -7 -2 0 1.5 0.4 -7 -2 0 1.3 0.4 7 2 0 1 0.3 7 2 0 1.1 0.2 7 2 0 1.6 0.3 7 2 0 1.6 0.2 -8 -2 0 7 1 8 2 0 7.3 0.9 8 2 0 6 0.6 8 2 0 7.5 0.6 -9 -2 0 1 0.5 -9 -2 0 1.5 0.5 9 2 0 1.1 0.3 9 2 0 0.9 0.3 9 2 0 1.2 0.3 9 2 0 1.3 0.3 8 -3 0 -0.1 0.2 8 -3 0 -1 1.5 8 -3 0 0 0.2 8 -3 0 0 0.1 8 -3 0 0 0.3 8 -3 0 -0.7 2 -8 3 0 -0.1 0.2 -8 3 0 0.3 0.3 7 -3 0 -0.1 1.6 7 -3 0 1.8 0.3 7 -3 0 -0.5 2.8 7 -3 0 1.6 0.5 7 -3 0 1 0.3 7 -3 0 1.9 0.4 -7 3 0 1.5 0.2 -7 3 0 1.1 0.4 -7 3 0 1.7 0.4 -7 3 0 1 0.3 6 -3 0 0.9 0.2 6 -3 0 0.9 0.1 6 -3 0 1.1 0.2 6 -3 0 1.4 0.2 6 -3 0 0.5 1.5 6 -3 0 1 0.3 6 -3 0 -0.5 2.3 6 -3 0 1.2 0.2 6 -3 0 0.6 0.3 -6 3 0 1.4 0.3 -6 3 0 0.8 0.2 -6 3 0 0.8 0.4 5 -3 0 21.9 1.2 5 -3 0 20.7 1.5 5 -3 0 20.9 1.1 5 -3 0 24.7 1.3 5 -3 0 21.3 1 5 -3 0 21.5 1.3 -5 3 0 20 1.6 -5 3 0 19.6 1.3 -5 3 0 23 1.4 -5 3 0 21.2 1.1 -5 3 0 20.6 1.3 4 -3 0 45.6 2.4 4 -3 0 46.3 2 4 -3 0 32.9 26.5 4 -3 0 48.8 2.2 4 -3 0 49.7 2.4 4 -3 0 47.5 1.9 4 -3 0 46.8 2.1 4 -3 0 46.7 2.1 4 -3 0 47.4 2.4 4 -3 0 41 16.7 -4 3 0 47 2.1 -4 3 0 51.89 2.5 -4 3 0 45.1 2 -4 3 0 46.3 2.2 -4 3 0 44.3 2.2 3 -3 0 106.29 33.5 3 -3 0 163.88 6 3 -3 0 171.68 6.2 3 -3 0 168.88 6.3 3 -3 0 170.08 5.9 3 -3 0 170.78 6 3 -3 0 169.88 6.1 3 -3 0 170.98 5.8 3 -3 0 110.09 26.5 -3 3 0 173.88 5.8 -3 3 0 167.78 6.3 -3 3 0 171.68 6.1 -3 3 0 170.48 6 -3 3 0 174.68 5.7 -3 3 0 170.28 5.9 -3 3 0 169.68 6.1 2 -3 0 65.49 2.6 2 -3 0 63.39 2.6 2 -3 0 44.4 23.2 2 -3 0 65.49 2.7 2 -3 0 63.69 2.5 2 -3 0 64.59 2.7 2 -3 0 65.39 2.7 -2 3 0 64.19 2.6 -2 3 0 65.79 2.6 -2 3 0 63.89 2.7 -2 3 0 65.09 2.7 -2 3 0 66.79 2.5 -2 3 0 64.29 2.7 -2 3 0 66.19 2.5 1 -3 0 490.55 16 1 -3 0 484.65 16.1 1 -3 0 512.05 16.1 1 -3 0 501.95 16 1 -3 0 522.55 16.1 1 -3 0 414.66 56.49 1 -3 0 474.55 16.2 1 -3 0 488.95 16.2 -1 3 0 503.85 56.49 -1 3 0 479.55 16 -1 3 0 511.65 16 -1 3 0 467.35 16.2 -1 3 0 466.05 16.1 -1 3 0 501.65 16.1 -1 3 0 492.65 16.1 0 -3 0 236.58 40.9 0 -3 0 279.17 9.3 0 -3 0 272.17 9.1 0 -3 0 268.87 9.3 0 -3 0 269.47 9.3 0 -3 0 269.67 9.2 0 -3 0 273.87 9.1 0 3 0 264.37 9.2 0 3 0 273.27 9.2 0 3 0 276.17 9.2 0 3 0 268.97 9.1 0 3 0 205.78 38.1 0 3 0 270.67 9.3 0 3 0 281.37 9.2 -1 -3 0 842.52 28 -1 -3 0 740.63 69.79 -1 -3 0 885.51 28 -1 -3 0 891.61 28.1 -1 -3 0 892.81 28 -1 -3 0 848.82 27.9 -1 -3 0 902.51 28.1 1 3 0 954.8 78.09 1 3 0 842.12 28 1 3 0 901.11 28 1 3 0 827.32 28 1 3 0 870.51 28.1 1 3 0 885.31 28 1 3 0 869.71 28.1 -2 -3 0 264.27 9 -2 -3 0 258.67 8.9 -2 -3 0 265.07 9 -2 -3 0 256.77 9 -2 -3 0 258.87 41.6 -2 -3 0 260.77 8.8 -2 -3 0 266.37 9 2 3 0 268.57 9.1 2 3 0 272.07 9.1 2 3 0 198.38 36.7 2 3 0 268.07 9 2 3 0 269.87 9 2 3 0 265.67 8.9 -3 -3 0 48.3 1.9 -3 -3 0 49.7 1.9 -3 -3 0 46.8 2 -3 -3 0 50.89 2.3 -3 -3 0 36.7 20.1 -3 -3 0 58.89 2.5 -3 -3 0 50.89 2.2 3 3 0 49.5 2.2 3 3 0 45.2 18.1 3 3 0 52.79 2.2 3 3 0 50.29 2.2 3 3 0 54.19 2.4 3 3 0 52.59 2.2 3 3 0 48.7 2.2 3 3 0 51.29 2.2 -4 -3 0 20.5 1.2 -4 -3 0 22.1 1.2 -4 -3 0 -11.9 17.5 -4 -3 0 20.5 1.4 -4 -3 0 20.4 1.2 4 3 0 22.5 1.2 4 3 0 20.8 1.1 4 3 0 19.9 1.1 4 3 0 20.5 1.1 4 3 0 28.9 19 4 3 0 21.2 1.4 4 3 0 19.9 1.3 -5 -3 0 0.9 0.2 -5 -3 0 0 1.5 -5 -3 0 0.7 0.2 -5 -3 0 0.5 0.2 -5 -3 0 0.8 0.2 5 3 0 1.2 0.3 5 3 0 1 0.2 5 3 0 -0.3 1.5 5 3 0 1 0.3 5 3 0 0.9 0.2 5 3 0 0.9 0.2 5 3 0 0.9 0.2 5 3 0 0.7 0.2 -6 -3 0 -0.6 1.3 6 3 0 0.4 1.5 -7 -3 0 48.5 2.7 -7 -3 0 46.7 1.7 -7 -3 0 49 1.7 -7 -3 0 48.1 2.9 7 3 0 47.8 1.8 7 3 0 49.6 2.2 7 3 0 50.69 2.8 7 3 0 47.5 1.8 7 3 0 44.8 2.1 -8 -3 0 10.4 1.3 -8 -3 0 11.8 1.2 8 3 0 9.1 0.9 8 3 0 7.9 0.8 8 3 0 10.3 1.2 -9 -3 0 2.9 0.6 9 3 0 3.7 0.5 9 3 0 3.3 0.5 9 3 0 3.3 0.6 8 -4 0 1.4 4.1 8 -4 0 0 0.2 8 -4 0 0 0.2 8 -4 0 0.2 0.4 8 -4 0 -0.1 0.3 8 -4 0 0.1 0.2 -8 4 0 0 0.3 -8 4 0 -0.3 0.3 -8 4 0 0.2 0.3 7 -4 0 0.8 0.2 7 -4 0 0.1 0.3 7 -4 0 -0.5 3.7 7 -4 0 0.8 0.3 7 -4 0 1.2 0.3 7 -4 0 2 2.3 7 -4 0 0.8 0.3 -7 4 0 0.4 0.3 -7 4 0 0.9 0.3 -7 4 0 0.1 0.5 6 -4 0 1.9 0.4 6 -4 0 2.3 0.4 6 -4 0 1.8 0.4 6 -4 0 1.3 3.4 6 -4 0 2 2.1 6 -4 0 2.3 0.5 -6 4 0 2.4 0.4 -6 4 0 2.7 0.4 -6 4 0 2.7 0.6 5 -4 0 17.6 1.2 5 -4 0 17.3 1.2 5 -4 0 17.1 0.9 5 -4 0 16.6 1.2 5 -4 0 17.4 1.5 5 -4 0 16.6 1.1 -5 4 0 16.6 1.1 -5 4 0 19 1.2 -5 4 0 16.3 1.3 -5 4 0 18.3 1.6 4 -4 0 16.2 1.2 4 -4 0 18.4 1.4 4 -4 0 17.6 1.3 4 -4 0 16.7 1.2 4 -4 0 19.1 1.1 4 -4 0 15.3 1.1 -4 4 0 15.5 1.1 -4 4 0 16.6 1.4 -4 4 0 14.8 1.2 -4 4 0 16.1 0.8 -4 4 0 17.8 0.9 -4 4 0 15.2 1 -4 4 0 15.2 1.2 3 -4 0 -1 17.7 3 -4 0 1.8 0.3 3 -4 0 -4 25.2 3 -4 0 1.8 0.3 3 -4 0 1.1 0.3 3 -4 0 1.7 0.4 3 -4 0 1.7 0.3 3 -4 0 1.8 0.4 3 -4 0 1.6 0.2 -3 4 0 2.2 0.4 -3 4 0 2.5 0.3 -3 4 0 1.9 0.4 -3 4 0 2.2 0.4 -3 4 0 1.6 0.3 -3 4 0 1.2 0.3 2 -4 0 47.2 2.4 2 -4 0 46.9 2.3 2 -4 0 45.5 2.2 2 -4 0 42.6 2.1 2 -4 0 46.3 2.2 2 -4 0 47.5 2.2 2 -4 0 84.29 30.5 2 -4 0 45.2 2 -2 4 0 47.1 2.2 -2 4 0 44.1 2.2 -2 4 0 46 2 -2 4 0 46.9 2.2 -2 4 0 48.1 2.3 -2 4 0 45.9 2 -2 4 0 1.7 22.9 1 -4 0 233.58 8.4 1 -4 0 230.08 8.2 1 -4 0 186.68 42.7 1 -4 0 231.08 8 1 -4 0 228.38 8 1 -4 0 246.78 8.4 1 -4 0 240.08 8.3 1 -4 0 230.48 8.3 -1 4 0 225.88 8.2 -1 4 0 223.28 8.3 -1 4 0 231.18 8.2 -1 4 0 236.08 8.1 -1 4 0 258.07 8.2 -1 4 0 237.88 8.3 -1 4 0 221.38 43.9 0 -4 0 876.81 28.9 0 -4 0 867.41 29 0 -4 0 889.51 90.49 0 -4 0 916.61 28.8 0 -4 0 883.51 29 0 -4 0 892.01 28.9 0 -4 0 865.71 28.7 0 4 0 887.91 29 0 4 0 1125.29 96.29 0 4 0 898.71 28.8 0 4 0 857.71 28.9 0 4 0 922.81 28.9 0 4 0 887.81 28.9 -1 -4 0 5.7 0.6 -1 -4 0 6.1 0.6 -1 -4 0 6.3 0.6 -1 -4 0 -2.7 20.9 -1 -4 0 6.2 0.7 -1 -4 0 5.5 0.6 -1 -4 0 6.4 0.7 1 4 0 5.8 0.6 1 4 0 5.8 0.7 1 4 0 6.6 0.7 1 4 0 7.3 0.7 1 4 0 6.7 0.7 1 4 0 -1.6 20.1 1 4 0 5.4 0.6 -2 -4 0 41.5 2 -2 -4 0 41.1 25.2 -2 -4 0 39.1 1.8 -2 -4 0 39.2 2 -2 -4 0 45.6 2.1 -2 -4 0 40.6 2.1 -2 -4 0 39.9 2 2 4 0 39.1 2 2 4 0 38.7 2 2 4 0 39.7 2.1 2 4 0 33 25 2 4 0 40.2 2 2 4 0 42 2 -3 -4 0 356.86 11.9 -3 -4 0 528.25 71.49 -3 -4 0 348.77 12.1 -3 -4 0 364.06 11.7 -3 -4 0 355.66 12.2 -3 -4 0 354.86 12.2 -3 -4 0 347.37 11.6 3 4 0 360.86 12.1 3 4 0 252.57 46.2 3 4 0 353.16 12.2 3 4 0 362.46 12.2 3 4 0 358.46 12.1 3 4 0 364.46 12.4 -4 -4 0 0.2 0.1 -4 -4 0 0.2 0.1 -4 -4 0 0.2 0.1 -4 -4 0 0.1 0.1 -4 -4 0 0.4 0.1 -4 -4 0 0.2 0.1 -4 -4 0 0.1 0.1 -4 -4 0 -13.8 23.8 4 4 0 4.9 20.8 4 4 0 0 0.1 4 4 0 0.1 0.1 4 4 0 0.1 0.1 4 4 0 0.1 0.2 4 4 0 0.3 0.1 4 4 0 0.1 0.1 4 4 0 0.1 0.2 -5 -4 0 -0.9 2.1 -5 -4 0 0 0.1 -5 -4 0 0 0.1 -5 -4 0 -0.2 0.1 -5 -4 0 -0.3 0.1 5 4 0 -0.3 0.1 5 4 0 -0.2 0.1 5 4 0 -0.2 0.1 5 4 0 0 0.1 5 4 0 1.1 1.9 5 4 0 0 0.1 5 4 0 -0.1 0.1 -6 -4 0 8.9 0.9 -6 -4 0 10 1 -6 -4 0 7.2 0.7 -6 -4 0 9.4 1.2 -6 -4 0 8.5 1 6 4 0 11.1 0.8 6 4 0 10.6 1.1 6 4 0 10.4 0.8 6 4 0 9 0.9 6 4 0 9.1 0.9 6 4 0 8.7 0.9 -7 -4 0 0.4 0.2 -7 -4 0 0.1 0.3 -7 -4 0 0.3 0.2 -7 -4 0 0.3 2.1 -7 -4 0 -0.1 2.1 -7 -4 0 0.4 0.3 7 4 0 0.1 0.3 7 4 0 0.3 0.2 7 4 0 0.5 0.2 7 4 0 0.3 0.1 7 4 0 0.4 0.2 -8 -4 0 -2.1 1.6 -8 -4 0 1 0.4 -8 -4 0 0.2 0.1 -8 -4 0 0.4 0.1 -8 -4 0 0.5 0.4 -8 -4 0 1 1.5 8 4 0 0.5 0.3 8 4 0 0.5 0.3 8 4 0 0.4 0.1 8 4 0 0.7 0.2 -9 -4 0 0 0.3 -9 -4 0 0 0.3 9 4 0 0.4 0.3 9 4 0 0.3 0.3 9 4 0 -0.2 0.3 8 -5 0 1.2 0.3 8 -5 0 1.5 0.4 7 -5 0 0.1 0.2 7 -5 0 -0.1 0.3 7 -5 0 -0.1 0.3 7 -5 0 -3.3 5 7 -5 0 0.2 0.2 -7 5 0 0 0.2 -7 5 0 -0.7 0.3 -7 5 0 -0.5 0.3 6 -5 0 0.6 0.3 6 -5 0 -2.5 4.3 6 -5 0 -3.8 2.8 -6 5 0 0.9 0.4 -6 5 0 0.6 0.2 5 -5 0 6.2 0.7 5 -5 0 6.5 0.8 5 -5 0 -0.3 2.6 5 -5 0 6.9 0.9 5 -5 0 -1.3 3.7 5 -5 0 6.4 0.8 5 -5 0 5.9 0.5 -5 5 0 4 0.7 -5 5 0 5.9 0.7 -5 5 0 4.2 0.7 -5 5 0 6.2 0.4 4 -5 0 0.3 2.3 4 -5 0 2 0.4 4 -5 0 1 0.3 4 -5 0 1.8 0.3 4 -5 0 1.6 0.4 4 -5 0 1.7 0.4 4 -5 0 4.8 3.4 -4 5 0 2 0.3 -4 5 0 1.2 0.3 -4 5 0 1.9 0.3 -4 5 0 1.9 0.4 -4 5 0 2 0.4 3 -5 0 -0.2 2.1 3 -5 0 2.1 0.4 3 -5 0 1.4 0.3 3 -5 0 1.7 0.4 3 -5 0 1.8 0.3 3 -5 0 1.9 0.4 3 -5 0 3.6 3 3 -5 0 0.9 0.3 3 -5 0 2.1 0.4 -3 5 0 1.7 0.4 -3 5 0 1.1 0.2 -3 5 0 1.8 0.4 -3 5 0 2.1 0.4 -3 5 0 1.9 0.3 -3 5 0 1.2 0.3 2 -5 0 58.59 3 2 -5 0 59.19 2.9 2 -5 0 56.49 2.7 2 -5 0 18 33 2 -5 0 56.69 2.5 2 -5 0 53.19 2.5 2 -5 0 55.99 2.7 2 -5 0 57.79 2.8 -2 5 0 57.39 2.9 -2 5 0 41.3 29.9 -2 5 0 58.39 2.5 -2 5 0 55.59 2.5 -2 5 0 59.29 2.8 -2 5 0 56.29 2.7 1 -5 0 1.9 0.4 1 -5 0 -10.5 29.8 1 -5 0 3.3 0.5 1 -5 0 3.7 0.5 1 -5 0 2.4 0.4 1 -5 0 2.2 0.4 1 -5 0 2.9 0.5 -1 5 0 2.4 0.4 -1 5 0 2.5 0.4 -1 5 0 2.8 0.4 -1 5 0 2.5 0.4 -1 5 0 -3 27.2 0 -5 0 25.6 1.6 0 -5 0 28 1.3 0 -5 0 28.2 1.7 0 -5 0 28.4 1.6 0 -5 0 25.5 1.6 0 -5 0 37.7 30.1 0 -5 0 28.3 1.8 0 -5 0 26.7 1.7 0 5 0 26.2 1.7 0 5 0 40.5 25.5 0 5 0 25.5 1.6 0 5 0 27.1 1.8 0 5 0 28.1 1.7 0 5 0 30 1.7 0 5 0 25.6 1.6 -1 -5 0 186.48 7 -1 -5 0 184.18 6.7 -1 -5 0 173.98 6.9 -1 -5 0 183.38 50.69 -1 -5 0 182.58 6.8 -1 -5 0 181.08 6.9 1 5 0 89.99 38.4 1 5 0 192.88 7 1 5 0 183.08 6.9 1 5 0 177.58 6.9 1 5 0 187.58 7 1 5 0 208.18 7 1 5 0 191.08 7.1 -2 -5 0 275.27 9.7 -2 -5 0 281.07 9.8 -2 -5 0 280.27 58.69 -2 -5 0 283.47 9.8 -2 -5 0 281.17 9.9 -2 -5 0 293.97 9.6 2 5 0 227.88 50.99 2 5 0 254.37 9.8 2 5 0 292.07 9.9 2 5 0 273.97 9.8 2 5 0 269.27 9.7 2 5 0 271.37 9.8 2 5 0 270.17 9.9 -3 -5 0 0 0.2 -3 -5 0 0 0.1 -3 -5 0 -0.2 0.1 -3 -5 0 -0.3 0.2 -3 -5 0 -0.2 0.1 -3 -5 0 -0.1 0.1 -3 -5 0 15.7 30.2 -3 -5 0 0 0.1 3 5 0 -0.3 0.1 3 5 0 0 0.1 3 5 0 -0.2 0.2 3 5 0 -0.2 0.2 3 5 0 -0.1 0.1 3 5 0 0.1 0.2 3 5 0 -14.2 25.8 -4 -5 0 22 1.5 -4 -5 0 23.6 1.6 -4 -5 0 24.8 1.3 -4 -5 0 24.5 1.6 -4 -5 0 23.9 1.2 -4 -5 0 24.4 1.3 -4 -5 0 24.8 1.7 4 5 0 24.9 1.6 4 5 0 24.9 1.5 4 5 0 23.6 1.6 4 5 0 20.9 1.7 4 5 0 24.6 1.6 4 5 0 25.2 1.6 -5 -5 0 35.6 1.4 -5 -5 0 36.5 2.3 -5 -5 0 38.9 1.9 -5 -5 0 36.7 2 -5 -5 0 37.3 2 -5 -5 0 35.6 1.3 5 5 0 34.8 2.2 5 5 0 34.4 1.9 5 5 0 38.1 2.1 5 5 0 37.5 2.4 5 5 0 35.9 2 5 5 0 38.8 2.1 -6 -5 0 3.7 0.7 -6 -5 0 0.3 3.2 -6 -5 0 3.6 0.5 6 5 0 1.1 2.7 6 5 0 3.6 0.5 6 5 0 5.4 0.7 -7 -5 0 0.2 0.3 -7 -5 0 -0.1 0.2 -7 -5 0 0.2 3.2 7 5 0 -0.2 0.2 7 5 0 -0.2 0.2 7 5 0 -0.2 0.2 -8 -5 0 0 0.2 -8 -5 0 -0.4 2.9 -8 -5 0 -0.4 0.2 -8 -5 0 -0.5 2.9 8 5 0 -0.1 0.1 8 5 0 -0.5 0.2 8 5 0 -0.4 0.1 8 5 0 -0.2 0.3 -9 -5 0 1.8 1.6 -9 -5 0 -0.2 0.3 -9 -5 0 -0.4 0.3 9 5 0 -0.2 0.3 9 5 0 -0.2 0.3 7 -6 0 0 0.2 7 -6 0 -0.4 0.3 7 -6 0 -0.1 0.3 7 -6 0 -1.6 6.7 -7 6 0 -0.5 0.3 -7 6 0 -0.9 0.4 6 -6 0 1.5 0.4 6 -6 0 0.6 0.3 6 -6 0 0.6 0.4 6 -6 0 1.8 0.4 6 -6 0 -0.9 5.5 -6 6 0 1.5 0.4 -6 6 0 0.9 0.4 5 -6 0 -0.4 0.2 5 -6 0 -3.7 4.6 5 -6 0 2.2 3.5 5 -6 0 -0.3 0.2 -5 6 0 -0.1 0.2 -5 6 0 -0.2 0.2 -5 6 0 0 0.2 4 -6 0 4.5 0.7 4 -6 0 7.5 0.7 4 -6 0 7 1 4 -6 0 0.7 3.2 4 -6 0 2.6 4.4 4 -6 0 7.1 0.8 -4 6 0 6.6 0.6 -4 6 0 4.6 0.8 -4 6 0 7.2 0.8 -4 6 0 6.3 0.8 3 -6 0 1.8 0.4 3 -6 0 -0.2 2.7 3 -6 0 1.9 0.4 3 -6 0 -2.6 3.8 3 -6 0 2.8 0.5 3 -6 0 2 0.3 3 -6 0 2.2 0.4 3 -6 0 1.6 0.3 3 -6 0 2 0.5 -3 6 0 1.6 0.4 -3 6 0 1.8 0.4 -3 6 0 1.6 0.3 2 -6 0 35.9 2.1 2 -6 0 35.5 1.9 2 -6 0 39.3 2.3 2 -6 0 38.8 2.2 2 -6 0 41.1 2.5 2 -6 0 38.6 2.4 -2 6 0 40.7 2 -2 6 0 40.9 2.3 -2 6 0 38.4 2.2 -2 6 0 37.5 2 -2 6 0 39.3 2.4 1 -6 0 9.9 1.1 1 -6 0 6.7 0.8 1 -6 0 8 1 1 -6 0 7.6 1 1 -6 0 8.1 0.9 1 -6 0 6.4 0.7 1 -6 0 9 0.9 -1 6 0 6.6 0.8 -1 6 0 6.8 0.9 -1 6 0 8.1 0.9 -1 6 0 8.2 1 -1 6 0 8 0.9 -1 6 0 7.4 0.8 0 -6 0 59.29 2.5 0 -6 0 56.59 2.8 0 -6 0 66.19 3 0 -6 0 61.29 3.1 0 -6 0 57.99 2.8 0 -6 0 58.99 3.1 0 6 0 59.49 3 0 6 0 61.79 3.1 0 6 0 62.39 3.2 0 6 0 58.39 2.9 0 6 0 57.19 2.9 0 6 0 57.39 2.9 -1 -6 0 1.2 3 -1 -6 0 1.8 0.4 -1 -6 0 1.1 0.3 -1 -6 0 2.1 0.4 -1 -6 0 1.7 0.4 -1 -6 0 2 0.4 -1 -6 0 1.9 0.4 1 6 0 2.2 0.5 1 6 0 2 0.5 1 6 0 -2 3.1 1 6 0 1.4 0.3 1 6 0 1.6 0.4 1 6 0 2.4 0.5 1 6 0 2.9 0.5 -2 -6 0 34.4 2 -2 -6 0 29.7 1.9 -2 -6 0 33.8 2 -2 -6 0 29.9 1.7 -2 -6 0 31.7 2.1 2 6 0 29 1.9 2 6 0 30.2 2 2 6 0 30.1 1.9 2 6 0 33.6 2.1 -3 -6 0 13.6 1.2 -3 -6 0 16 1.4 -3 -6 0 14.8 1 -3 -6 0 15.6 1.2 -3 -6 0 15.8 1.3 -3 -6 0 16.4 1.3 3 6 0 14.7 1.4 3 6 0 15.1 1.2 3 6 0 14.2 1.3 3 6 0 18.7 1.5 3 6 0 15.4 1.3 3 6 0 16.7 1.4 -4 -6 0 67.99 2.8 -4 -6 0 68.29 2.7 -4 -6 0 71.19 3 -4 -6 0 68.69 3.4 4 6 0 69.99 3.7 4 6 0 67.19 3.4 4 6 0 66.29 3.2 4 6 0 79.49 3.5 4 6 0 63.49 3.3 4 6 0 68.99 3.4 -5 -6 0 -0.2 0.1 -5 -6 0 0.1 0.2 -5 -6 0 0 0.2 -5 -6 0 0 0.2 -5 -6 0 0.2 0.2 -5 -6 0 -3.7 3.7 5 6 0 0.1 0.2 5 6 0 -0.1 0.2 5 6 0 -0.1 0.3 5 6 0 -0.4 3.2 5 6 0 -0.2 0.2 5 6 0 0.1 0.2 5 6 0 0 0.2 -6 -6 0 9.9 1 -6 -6 0 -0.6 4.1 -6 -6 0 12.9 1.4 -6 -6 0 10.1 1.1 6 6 0 11.2 1.3 6 6 0 10.4 1.1 6 6 0 10 1.1 6 6 0 9.6 1 6 6 0 10.8 1.2 -7 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0.3 0.3 0 0 -15 -0.1 0.3 0 0 15 5.7 8.2 0 0 15 0.3 0.2 0 0 15 0.7 0.3 0 0 15 0.3 0.4 0 0 15 0.4 0.3 0 0 15 0.2 0.2 -1 0 -15 -0.3 0.2 -1 0 -15 -1.6 7.3 -1 0 -15 -0.6 0.2 1 0 15 -0.4 0.3 1 0 15 -17.1 7.6 1 0 15 -0.5 0.3 1 0 15 -0.4 0.3 -2 0 -15 0.1 0.3 -2 0 -15 -6.6 7.6 -2 0 -15 0 0.3 2 0 15 0.1 0.2 2 0 15 0.4 0.3 2 0 15 2.7 8.9 2 0 15 0.1 0.3 2 0 15 0.2 0.3 -3 0 -15 0.5 0.4 -3 0 -15 1.8 7.8 -3 0 -15 0.1 0.3 3 0 15 1.3 8 3 0 15 0.1 0.3 3 0 15 0.2 0.3 3 0 15 0.1 0.2 2 -1 -15 1.7 6.4 2 -1 -15 0 0.2 2 -1 -15 -0.1 0.2 -2 1 15 2.6 8.5 -2 1 15 0.4 0.3 -2 1 15 -0.2 0.3 1 -1 -15 0.6 0.3 1 -1 -15 0.7 0.3 1 -1 -15 2.2 6.3 -1 1 15 0.6 0.4 -1 1 15 0.7 0.3 -1 1 15 0.4 0.3 -1 1 15 4.4 8 0 -1 -15 0.7 0.3 0 -1 -15 -1.1 5.7 0 -1 -15 0 0.3 0 1 15 0.6 0.4 0 1 15 3.7 8.1 0 1 15 0 0.3 0 1 15 -0.1 0.2 0 1 15 0.4 0.2 0 1 15 0.3 0.2 -1 -1 -15 -0.2 0.2 -1 -1 -15 -1.5 6.1 -1 -1 -15 0.1 0.3 1 1 15 0 0.3 1 1 15 -1 7.7 1 1 15 0.2 0.3 1 1 15 -0.3 0.3 1 1 15 0.2 0.2 -2 -1 -15 0.1 0.3 -2 -1 -15 -0.2 7 2 1 15 3.7 7.9 2 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0.3 4 2 15 6.5 9.1 3 -3 -15 2.3 0.5 3 -3 -15 2 0.5 -3 3 15 2.4 0.7 -3 3 15 2.2 0.4 -3 3 15 2.9 0.5 2 -3 -15 4 5.8 -2 3 15 4 9.5 1 -3 -15 -0.1 0.2 1 -3 -15 0.2 0.2 1 -3 -15 1.8 5.4 -1 3 15 -0.4 0.2 -1 3 15 -3.6 7.4 -1 3 15 0.3 0.3 -1 3 15 0.4 0.3 0 3 15 3.7 7.5 -1 -3 -15 5.2 5.7 1 3 15 2.2 7.5 -2 -3 -15 -0.3 0.2 -2 -3 -15 -1.6 6.2 -2 -3 -15 -0.3 0.2 2 3 15 -0.4 0.2 2 3 15 5.9 7.8 2 3 15 0.1 0.2 -3 -3 -15 0.3 6.1 -3 -3 -15 0.1 0.3 -3 -3 -15 -0.1 0.2 3 3 15 0.1 0.2 3 3 15 0.1 0.2 3 3 15 1.1 7.4 3 3 15 0.2 0.3 -4 -3 -15 0.7 0.4 -4 -3 -15 1.2 0.4 -4 -3 -15 13.4 7.5 4 3 15 7.8 9.5 4 3 15 0.6 0.3 4 3 15 1.1 0.4 4 3 15 1.8 0.5 4 3 15 0.6 0.2 -5 -3 -15 0.3 0.2 -5 -3 -15 -11.1 7.8 -5 -3 -15 0.5 0.3 5 3 15 0 0.2 5 3 15 0.2 9.8 5 3 15 -0.1 0.2 5 3 15 -0.1 0.3 5 3 15 -0.3 0.3 2 -4 -15 -6 5.6 2 -4 -15 0.4 0.3 2 -4 -15 0.3 0.2 -2 4 15 -0.2 0.3 -2 4 15 0.2 0.3 -2 4 15 0.3 0.3 1 -4 -15 8.2 5.8 1 -4 -15 2.4 0.5 1 -4 -15 1.2 0.4 -1 4 15 0.9 0.3 -1 4 15 1.5 0.4 -1 4 15 1.1 0.4 -1 4 15 -5.9 8.4 -1 4 15 1.3 0.2 -1 4 15 1.8 0.5 0 -4 -15 0.6 0.2 0 -4 -15 -1.2 5.7 0 -4 -15 -0.2 0.2 0 4 15 -0.3 0.2 0 4 15 2.4 8.2 0 4 15 -0.1 0.2 0 4 15 -0.2 0.2 0 4 15 0.7 0.3 -1 -4 -15 0.2 0.2 -1 -4 -15 -0.2 0.2 -1 -4 -15 7 6.5 1 4 15 -0.3 0.2 1 4 15 -3 8 1 4 15 0.8 0.3 1 4 15 0.4 0.2 1 4 15 0 0.2 -2 -4 -15 5 7.2 2 4 15 7 8.3 -3 -4 -15 -2.1 6.9 -3 -4 -15 0.4 0.3 -3 -4 -15 0.3 0.2 3 4 15 1 0.4 3 4 15 0.3 0.2 3 4 15 0.3 0.2 3 4 15 -0.6 0.3 3 4 15 -4.3 8.8 -4 -4 -15 0.2 0.4 -4 -4 -15 0.6 7.3 -4 -4 -15 0.1 0.3 4 4 15 0.2 0.3 4 4 15 0.6 0.3 4 4 15 0.3 0.3 4 4 15 0.7 0.4 4 4 15 -4.1 8.3 -5 -4 -15 2.2 7.5 5 4 15 2.4 9.7 2 -5 -15 0 0.3 2 -5 -15 0.1 0.3 2 -5 -15 2.6 6.2 -2 5 15 -0.4 0.3 -2 5 15 0.4 0.3 -2 5 15 0.1 0.2 -2 5 15 -0.2 0.2 1 -5 -15 0.8 0.3 1 -5 -15 1.5 0.4 1 -5 -15 6.8 6.5 -1 5 15 0.8 0.4 -1 5 15 0.3 0.3 -1 5 15 0.4 0.3 -1 5 15 0.5 0.3 -1 5 15 -7.5 8.8 0 -5 -15 1.2 6.2 0 -5 -15 0.6 0.3 0 -5 -15 1 0.4 0 5 15 -3.8 9 0 5 15 0.7 0.3 0 5 15 0.8 0.3 0 5 15 0.7 0.4 0 5 15 0.6 0.4 -1 -5 -15 3.3 0.6 -1 -5 -15 4.6 6.7 -1 -5 -15 2.9 0.6 1 5 15 2.7 0.6 1 5 15 4.3 8.3 1 5 15 3.1 0.6 1 5 15 2.6 0.6 1 5 15 3.1 0.6 -2 -5 -15 8.7 5.8 2 5 15 4.8 7.9 -3 -5 -15 0.9 0.4 -3 -5 -15 0.5 0.3 -3 -5 -15 -0.1 6.3 3 5 15 7.7 9.8 3 5 15 0.2 0.3 3 5 15 0.8 0.3 -4 -5 -15 6 7.3 4 5 15 2.3 9.1 -5 -5 -15 0 0.2 -5 -5 -15 0.2 0.3 1 -6 -15 -0.3 0.3 1 -6 -15 0.2 6.8 1 -6 -15 -0.4 0.3 -1 6 15 -0.2 0.2 -1 6 15 -0.2 0.3 -1 6 15 -0.2 0.2 -1 6 15 -0.8 0.4 -1 6 15 14.1 10.6 0 -6 -15 7.3 6.5 0 -6 -15 0.1 0.2 0 -6 -15 0.1 0.3 0 6 15 -0.2 0.3 0 6 15 0 0.3 0 6 15 -5.1 9.5 0 6 15 -0.5 0.5 0 6 15 0.4 0.2 -1 -6 -15 -7.3 7 -1 -6 -15 2.6 0.5 -1 -6 -15 3 0.6 1 6 15 2.4 0.5 1 6 15 2.6 10.1 1 6 15 2.9 0.5 1 6 15 2.9 0.6 -2 -6 -15 0 0.3 -2 -6 -15 0.2 0.3 -2 -6 -15 -5.9 6.6 2 6 15 0.3 0.3 2 6 15 -0.1 0.2 2 6 15 -10.5 9.5 -3 -6 -15 0 0.3 -3 -6 -15 -0.1 0.2 -3 -6 -15 -10.6 6.8 3 6 15 0 0.3 3 6 15 0.1 0.3 3 6 15 -3.7 10.2 -4 -6 -15 -8.6 7.8 -4 -6 -15 -0.4 0.3 4 6 15 -0.5 0.3 4 6 15 0.3 11 0 -7 -15 0 0.4 0 -7 -15 -12.3 7.4 0 -7 -15 0.6 0.3 0 7 15 -16.2 11.5 0 7 15 1.1 0.4 -1 -7 -15 2.9 0.6 -1 -7 -15 3.1 0.6 -1 -7 -15 6.3 7.5 1 7 15 3.7 0.7 1 7 15 -8.1 11.2 -2 -7 -15 5.5 8.2 -2 -7 -15 -0.2 0.2 -2 -7 -15 0.1 0.3 2 7 15 -0.2 0.3 2 7 15 -10.3 10.9 -3 -7 -15 -13.1 7.9 -3 -7 -15 0 0.3 -3 -7 -15 0.1 0.3 3 7 15 0.6 0.3 3 7 15 -2 11.8 3 7 15 -0.5 0.3 0 -1 -16 0.6 0.4 0 -1 -16 -0.2 0.3 0 1 16 0 0.2 0 1 16 0.1 0.3 0 1 16 0.7 0.3 -1 -1 -16 -0.2 0.2 -1 -1 -16 4.3 8.3 -1 -1 -16 -0.2 0.3 1 1 16 2.7 8.6 1 1 16 0.4 0.3 1 1 16 -0.4 0.3 1 -2 -16 0.4 0.3 1 -2 -16 0.1 0.3 -1 2 16 -0.1 0.2 0 -2 -16 -4.5 7.3 0 2 16 -16.7 8.6 -1 -2 -16 -3.1 6.6 -1 -2 -16 -0.1 0.3 -1 -2 -16 0.5 0.3 1 2 16 -0.3 0.4 1 2 16 0 0.2 1 2 16 -0.1 0.3 1 2 16 0.2 0.2 1 2 16 4.6 8.8 1 2 16 0.2 0.2 -2 -2 -16 -0.4 0.2 -2 -2 -16 -2.4 7.2 -2 -2 -16 -0.3 0.2 2 2 16 -0.1 0.3 2 2 16 -0.5 0.3 2 2 16 -0.4 0.2 2 2 16 -5.6 9.7 2 2 16 -0.3 0.2 1 -3 -16 0.1 0.3 1 -3 -16 -1.1 6.7 1 -3 -16 0.6 0.3 -1 3 16 -5.2 10.1 -1 3 16 0.5 0.4 -1 3 16 0.3 0.3 -1 3 16 0.5 0.3 0 -3 -16 -0.1 0.3 0 -3 -16 1.7 7.2 0 -3 -16 0.2 0.2 0 3 16 0 0.2 0 3 16 -0.2 0.3 0 3 16 -7.1 9.2 0 3 16 -0.2 0.3 0 3 16 -0.1 0.3 0 3 16 0.1 0.3 -1 -3 -16 0.3 6.3 -1 -3 -16 0 0.2 -1 -3 -16 -0.1 0.2 1 3 16 0.5 0.3 1 3 16 4.4 9.7 1 3 16 -0.1 0.2 -2 -3 -16 3.1 6.8 -2 -3 -16 0.6 0.4 -2 -3 -16 0.8 0.3 2 3 16 -0.2 0.4 2 3 16 0.6 0.3 2 3 16 0.5 0.4 2 3 16 -7.4 9.5 2 3 16 0.6 0.3 -3 -3 -16 -0.7 7.7 3 3 16 -15.2 9.9 1 -4 -16 4.4 7.1 -1 4 16 6.1 10.6 0 -4 -16 -0.3 0.2 0 -4 -16 -3.9 6 0 4 16 -0.8 0.4 0 4 16 -5.2 10.2 0 4 16 -0.2 0.3 0 4 16 -0.2 0.3 0 4 16 0 0.2 -1 -4 -16 -0.2 0.2 -1 -4 -16 0.5 7.3 -1 -4 -16 0.1 0.3 1 4 16 0.3 0.2 1 4 16 -0.4 0.2 1 4 16 -0.3 0.3 1 4 16 -5.9 9.3 1 4 16 -0.8 0.4 -2 -4 -16 1.9 0.5 -2 -4 -16 1 0.4 -2 -4 -16 13.7 8.3 2 4 16 0.8 0.4 2 4 16 0.5 0.3 2 4 16 -8.7 9.1 2 4 16 0.7 0.4 2 4 16 0.8 0.3 -3 -4 -16 -4.5 7.5 -3 -4 -16 -0.1 0.3 -3 -4 -16 0.1 0.3 3 4 16 0.3 0.3 3 4 16 0.7 0.3 3 4 16 0.7 0.3 3 4 16 6.1 10.5 3 4 16 0.2 0.4 0 -5 -16 8.2 8.1 0 5 16 2.1 11.6 -1 -5 -16 1.2 0.4 -1 -5 -16 -4.6 7.2 -1 -5 -16 2 0.5 1 5 16 1.9 0.5 1 5 16 1.8 0.5 1 5 16 4.2 10 1 5 16 1.9 0.5 -2 -5 -16 1.2 0.4 -2 -5 -16 5.8 8 -2 -5 -16 1.4 0.5 2 5 16 1.7 0.5 2 5 16 1.5 0.5 2 5 16 2.7 10.1 2 5 16 2.1 0.5 -3 -5 -16 0 0.3 -3 -5 -16 -7.2 7.2 -3 -5 -16 0 0.2 3 5 16 -6.6 11.6 3 5 16 -0.5 0.3 3 5 16 -0.2 0.2 3 5 16 0 0.3 -1 -6 -16 2.8 8.3 -1 -6 -16 3.7 0.7 -1 -6 -16 3.8 0.6 1 6 16 4 0.7 1 6 16 -11.4 10.9 -2 -6 -16 2.3 8.8 2 6 16 -11 11.5 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 H001 O001 C008 109.5 . . ? C00D O002 C00A 113.5(3) . . ? C00P O003 C009 107.6(4) . . ? C00N O004 C00C 117.0(3) . . ? C00B N005 C00A 110.4(3) . . ? C00F N005 C00A 111.5(3) . . ? C00F N005 C00B 112.6(3) . . ? C00R O006 C00K 118.9(6) . . ? C00A C007 C008 118.8(3) . . ? C00G C007 C008 119.6(4) . . ? C00G C007 C00A 121.4(3) . . ? C007 C008 O001 123.4(3) . . ? C00C C008 O001 117.0(3) . . ? C00C C008 C007 119.5(3) . . ? C00F C009 O003 116.3(3) . . ? C00L C009 O003 108.2(4) . . ? C00L C009 C00F 135.4(4) . . ? N005 C00A O002 111.8(3) . . ? C007 C00A O002 111.7(3) . . ? C007 C00A N005 111.8(3) . . ? H00A C00A O002 107.06(16) . . ? H00A C00A N005 107.06(16) . . ? H00A C00A C007 107.06(16) . . ? C00E C00B N005 111.3(3) . . ? H00b C00B N005 109.37(18) . . ? H00b C00B C00E 109.37(19) . . ? H00c C00B N005 109.37(17) . . ? H00c C00B C00E 109.37(19) . . ? H00c C00B H00b 108.0 . . ? C008 C00C O004 114.6(3) . . ? C00I C00C O004 125.3(4) . . ? C00I C00C C008 120.1(4) . . ? C00E C00D O002 123.9(3) . . ? C00K C00D O002 115.1(4) . . ? C00K C00D C00E 120.9(4) . . ? C00D C00E C00B 119.5(3) . . ? C00M C00E C00B 121.6(4) . . ? C00M C00E C00D 118.9(4) . . ? C009 C00F N005 112.9(3) . . ? H00d C00F N005 109.02(18) . . ? H00d C00F C009 109.02(19) . . ? H00e C00F N005 109.02(18) . . ? H00e C00F C009 109.0(2) . . ? H00e C00F H00d 107.8 . . ? C00H C00G C007 120.2(4) . . ? H00G C00G C007 119.9(2) . . ? H00G C00G C00H 119.9(3) . . ? C00I C00H C00G 121.6(4) . . ? H00H C00H C00G 119.2(3) . . ? H00H C00H C00I 119.2(3) . . ? C00H C00I C00C 119.0(4) . . ? H00I C00I C00C 120.5(3) . . ? H00I C00I C00H 120.5(3) . . ? C00Q C00J C00K 120.1(4) . . ? H00J C00J C00K 119.9(4) . . ? H00J C00J C00Q 119.9(3) . . ? C00D C00K O006 115.3(5) . . ? C00J C00K O006 126.8(5) . . ? C00J C00K C00D 117.9(6) . . ? C00O C00L C009 106.6(4) . . ? H00L C00L C009 126.7(3) . . ? H00L C00L C00O 126.7(3) . . ? C00Q C00M C00E 120.5(6) . . ? H00M C00M C00E 119.7(3) . . ? H00M C00M C00Q 119.7(4) . . ? H00f C00N O004 109.5 . . ? H00k C00N O004 109.5 . . ? H00k C00N H00f 109.5 . . ? H00n C00N O004 109.5 . . ? H00n C00N H00f 109.5 . . ? H00n C00N H00k 109.5 . . ? C00P C00O C00L 107.5(4) . . ? H00O C00O C00L 126.3(3) . . ? H00O C00O C00P 126.3(3) . . ? C00O C00P O003 110.1(5) . . ? H00P C00P O003 125.0(3) . . ? H00P C00P C00O 125.0(3) . . ? C00M C00Q C00J 121.5(5) . . ? H00Q C00Q C00J 119.2(3) . . ? H00Q C00Q C00M 119.2(4) . . ? H00r C00R O006 109.5 . . ? H00s C00R O006 109.5 . . ? H00s C00R H00r 109.5 . . ? H00t C00R O006 109.5 . . ? H00t C00R H00r 109.5 . . ? H00t C00R H00s 109.5 . . ? 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 O001 C008 1.357(4) . ? O001 H001 0.8200 . ? O002 C00A 1.444(4) . ? O002 C00D 1.385(5) . ? O003 C009 1.357(4) . ? O003 C00P 1.364(5) . ? O004 C00C 1.369(5) . ? O004 C00N 1.428(5) . ? N005 C00A 1.445(5) . ? N005 C00B 1.467(4) . ? N005 C00F 1.480(5) . ? O006 C00K 1.356(8) . ? O006 C00R 1.428(6) . ? C007 C008 1.386(5) . ? C007 C00A 1.517(6) . ? C007 C00G 1.391(5) . ? C008 C00C 1.411(6) . ? C009 C00F 1.471(5) . ? C009 C00L 1.348(6) . ? C00A H00A 0.9800 . ? C00B C00E 1.502(5) . ? C00B H00b 0.9700 . ? C00B H00c 0.9700 . ? C00C C00I 1.383(6) . ? C00D C00E 1.362(6) . ? C00D C00K 1.412(5) . ? C00E C00M 1.399(5) . ? C00F H00d 0.9700 . ? C00F H00e 0.9700 . ? C00G C00H 1.363(7) . ? C00G H00G 0.9300 . ? C00H C00I 1.384(7) . ? C00H H00H 0.9300 . ? C00I H00I 0.9300 . ? C00J C00K 1.398(9) . ? C00J C00Q 1.359(10) . ? C00J H00J 0.9300 . ? C00L C00O 1.423(8) . ? C00L H00L 0.9300 . ? C00M C00Q 1.346(8) . ? C00M H00M 0.9300 . ? C00N H00f 0.9600 . ? C00N H00k 0.9600 . ? C00N H00n 0.9600 . ? C00O C00P 1.295(8) . ? C00O H00O 0.9300 . ? C00P H00P 0.9300 . ? C00Q H00Q 0.9300 . ? C00R H00r 0.9600 . ? C00R H00s 0.9600 . ? C00R H00t 0.9600 . ? 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 O001 C008 C007 C00A 5.4(4) . . . . ? O001 C008 C007 C00G 179.5(3) . . . . ? O001 C008 C00C O004 -1.3(3) . . . . ? O001 C008 C00C C00I 178.8(3) . . . . ? O002 C00A N005 C00B 63.7(3) . . . . ? O002 C00A N005 C00F -62.2(3) . . . . ? O002 C00A C007 C008 -172.3(3) . . . . ? O002 C00A C007 C00G 13.7(3) . . . . ? O002 C00D C00E C00B -0.3(4) . . . . ? O002 C00D C00E C00M 179.8(4) . . . . ? O002 C00D C00K O006 0.2(4) . . . . ? O002 C00D C00K C00J -179.7(4) . . . . ? O003 C009 C00F N005 62.3(3) . . . . ? O003 C009 C00L C00O 1.5(3) . . . . ? O003 C00P C00O C00L -0.7(5) . . . . ? O004 C00C C008 C007 178.9(3) . . . . ? O004 C00C C00I C00H -178.8(4) . . . . ? N005 C00A C007 C008 -46.1(3) . . . . ? N005 C00A C007 C00G 139.9(3) . . . . ? N005 C00B C00E C00D 16.4(4) . . . . ? N005 C00B C00E C00M -163.8(3) . . . . ? N005 C00F C009 C00L -120.2(4) . . . . ? O006 C00K C00D C00E 178.2(4) . . . . ? O006 C00K C00J C00Q 179.8(5) . . . . ? C007 C008 C00C C00I -1.0(4) . . . . ? C007 C00G C00H C00I -2.2(4) . . . . ? C008 C00C C00I C00H 1.1(4) . . . . ? C009 C00L C00O C00P -0.5(5) . . . . ? C00B C00E C00D C00K -178.0(3) . . . . ? C00B C00E C00M C00Q 179.8(4) . . . . ? C00C C00I C00H C00G 0.5(5) . . . . ? C00D C00E C00M C00Q -0.4(5) . . . . ? C00D C00K C00J C00Q -0.3(5) . . . . ? C00E C00M C00Q C00J -1.7(5) . . . . ?