#------------------------------------------------------------------------------ #$Date: 2018-04-16 14:28:36 +0300 (Mon, 16 Apr 2018) $ #$Revision: 207351 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121515.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_7121515 loop_ _publ_author_name 'Hofman, Gert-Jan' 'Ottoy, Emile' 'Light, Mark E.' 'Kieffer, Bruno' 'Kuprov, Ilya' 'Martins, Jos\'e C.' 'Sinnaeve, Davy' 'Linclau, Bruno' _publ_section_title ; Minimising conformational bias in fluoroprolines through vicinal difluorination ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C8CC01493K _journal_year 2018 _chemical_absolute_configuration unk _chemical_formula_moiety 'C17 H21 F2 N O4' _chemical_formula_sum 'C17 H21 F2 N O4' _chemical_formula_weight 341.35 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2017-02-07 _audit_creation_method ; Olex2 1.2-alpha (compiled 2017.02.06 svn.r3384 for OlexSys, GUI svn.r5312) ; _audit_update_record ; 2017-02-07 deposited with the CCDC. 2018-03-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.3962(3) _cell_length_b 10.8390(3) _cell_length_c 33.4374(9) _cell_measurement_reflns_used 6173 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.9330 _cell_measurement_theta_min 3.9500 _cell_volume 3405.45(17) _computing_cell_refinement 'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 28.5714 _diffrn_detector_type 'Rigaku HG Saturn724+ (2x2 bin mode)' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _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 -108.00 11.00 1.00 20.00 -- -19.00 -57.00-150.00 119 2 \w 10.00 53.00 1.00 20.00 -- -19.00 57.00-120.00 43 3 \w -106.00 38.00 1.00 20.00 -- -19.00 -19.00-150.00 144 ; _diffrn_measurement_device 'four-circle \k diffractometer' _diffrn_measurement_device_type 'Rigaku AFC12 FRE-HF' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen MicroMesh' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0248158000 _diffrn_orient_matrix_UB_12 -0.0341070000 _diffrn_orient_matrix_UB_13 0.0167118000 _diffrn_orient_matrix_UB_21 0.0159396000 _diffrn_orient_matrix_UB_22 0.0558461000 _diffrn_orient_matrix_UB_23 0.0100979000 _diffrn_orient_matrix_UB_31 -0.0694624000 _diffrn_orient_matrix_UB_32 0.0006130000 _diffrn_orient_matrix_UB_33 0.0083064000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Confocal mirrors, HF Varimax' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0563 _diffrn_reflns_av_unetI/netI 0.0742 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 24677 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.960 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.698 _diffrn_reflns_theta_min 3.760 _diffrn_source 'Rotating Anode' _diffrn_source_current 55.0 _diffrn_source_power 2.475 _diffrn_source_target Mo _diffrn_source_type 'Rotating Anode' _diffrn_source_voltage 45.0 _exptl_absorpt_coefficient_mu 0.108 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59032 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.' _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.332 _exptl_crystal_description rod _exptl_crystal_F_000 1440 _exptl_crystal_recrystallization_method 'The material was recrystallised from --- by slow evaporation' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.262 _refine_diff_density_min -0.237 _refine_diff_density_rms 0.055 _refine_ls_abs_structure_details ; Flack x determined using 2195 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.0(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 439 _refine_ls_number_reflns 8447 _refine_ls_number_restraints 367 _refine_ls_restrained_S_all 1.119 _refine_ls_R_factor_all 0.0913 _refine_ls_R_factor_gt 0.0703 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.5474P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1129 _refine_ls_wR_factor_ref 0.1201 _reflns_Friedel_coverage 0.893 _reflns_Friedel_fraction_full 0.957 _reflns_Friedel_fraction_max 0.921 _reflns_number_gt 6864 _reflns_number_total 8447 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2017sot0006_k1_100k_a.res in Pna2(1) 2017sot0006_k1_100k.res created by SHELXL-2016/6 at 14:06:16 on 07-Feb-2017 REM Old TITL 2017sot0006_K1_100K in Pna2(1) REM SHELXT solution in Pna2(1) REM R1 0.123, Rweak 0.088, Alpha 0.013, Orientation as input REM Flack x = 0.274 ( 0.445 ) from Parsons' quotients REM Formula found by SHELXT: C34 N2 O7 F5 CELL 0.71073 9.3962 10.839 33.4374 90 90 90 ZERR 8 0.0003 0.0003 0.0009 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H F N O UNIT 136 168 16 8 32 RIGU L.S. 5 PLAN 20 TEMP -173(2) BOND $H list 4 fmap 2 ACTA SHEL 7 0.74 OMIT 0 5 -9 REM REM REM WGHT 0.037700 0.547400 FVAR 0.28908 C101 1 0.256428 0.847756 0.449894 11.00000 0.02905 0.01411 = 0.01945 -0.00603 0.01123 0.00132 AFIX 23 H10A 2 0.267538 0.836962 0.479128 11.00000 -1.20000 H10B 2 0.156763 0.870514 0.443746 11.00000 -1.20000 AFIX 0 C102 1 0.361091 0.941189 0.433328 11.00000 0.02327 0.01427 = 0.02061 -0.00167 0.00413 -0.00048 AFIX 13 H102 2 0.455552 0.930784 0.446685 11.00000 -1.20000 AFIX 0 C103 1 0.373607 0.907971 0.389312 11.00000 0.01391 0.01546 = 0.02062 0.00134 0.00132 -0.00002 AFIX 13 H103 2 0.462788 0.941346 0.377092 11.00000 -1.20000 AFIX 0 C104 1 0.372614 0.767499 0.390207 11.00000 0.01442 0.01320 = 0.01545 0.00332 0.00481 0.00104 AFIX 13 H104 2 0.472518 0.735748 0.390785 11.00000 -1.20000 AFIX 0 C105 1 0.294042 0.713673 0.354448 11.00000 0.01516 0.01268 = 0.02048 -0.00115 0.00630 0.00234 C106 1 0.313846 0.676237 0.285081 11.00000 0.01907 0.04295 = 0.02264 -0.01038 0.00057 -0.00193 AFIX 23 H10C 2 0.255493 0.739293 0.271300 11.00000 -1.20000 H10D 2 0.252520 0.604420 0.291218 11.00000 -1.20000 AFIX 0 C107 1 0.436197 0.637361 0.258862 11.00000 0.01812 0.02183 = 0.01654 -0.00744 0.00049 -0.00523 C108 1 0.449628 0.683289 0.220797 11.00000 0.02677 0.04553 = 0.02293 -0.00159 -0.00568 -0.00826 AFIX 43 H108 2 0.382695 0.741797 0.211116 11.00000 -1.20000 AFIX 0 C109 1 0.560681 0.644645 0.196323 11.00000 0.03940 0.09294 = 0.01804 -0.01858 0.00624 -0.02736 AFIX 43 H109 2 0.570167 0.677303 0.170093 11.00000 -1.20000 AFIX 0 C110 1 0.657014 0.558762 0.210243 11.00000 0.01979 0.08088 = 0.05035 -0.04678 0.00308 -0.01515 AFIX 43 H110 2 0.732797 0.531768 0.193596 11.00000 -1.20000 AFIX 0 C111 1 0.642914 0.512369 0.248319 11.00000 0.01560 0.03385 = 0.07128 -0.02725 -0.00646 0.00192 AFIX 43 H111 2 0.709153 0.453180 0.257942 11.00000 -1.20000 AFIX 0 C112 1 0.533917 0.551036 0.272428 11.00000 0.02380 0.02593 = 0.03503 -0.00024 -0.00326 -0.00683 AFIX 43 H112 2 0.525127 0.518451 0.298686 11.00000 -1.20000 AFIX 0 C113 1 0.284712 0.621656 0.441891 11.00000 0.01859 0.01364 = 0.01829 -0.00089 0.00220 -0.00003 C114 1 0.345350 0.408247 0.424648 11.00000 0.01620 0.01301 = 0.01858 0.00088 -0.00333 -0.00006 C115 1 0.421683 0.374661 0.463115 11.00000 0.03112 0.01754 = 0.01871 0.00344 -0.00358 -0.00011 AFIX 137 H11A 2 0.519867 0.404978 0.462034 11.00000 -1.50000 H11B 2 0.422126 0.284791 0.466323 11.00000 -1.50000 H11C 2 0.372367 0.412517 0.485838 11.00000 -1.50000 AFIX 0 C116 1 0.190655 0.366710 0.424800 11.00000 0.01807 0.01620 = 0.04057 -0.00363 -0.00224 -0.00267 AFIX 137 H11D 2 0.144466 0.394981 0.449428 11.00000 -1.50000 H11E 2 0.186487 0.276465 0.423443 11.00000 -1.50000 H11F 2 0.141385 0.401933 0.401629 11.00000 -1.50000 AFIX 0 C117 1 0.421141 0.358576 0.388263 11.00000 0.02466 0.01740 = 0.02234 -0.00337 -0.00039 0.00538 AFIX 137 H11G 2 0.367383 0.380433 0.364168 11.00000 -1.50000 H11H 2 0.428534 0.268602 0.390268 11.00000 -1.50000 H11I 2 0.516727 0.394437 0.386725 11.00000 -1.50000 AFIX 0 F101 3 0.314043 1.061808 0.438110 11.00000 0.04063 0.01232 = 0.03212 -0.00458 0.01150 0.00107 F102 3 0.251475 0.951094 0.369745 11.00000 0.02871 0.02021 = 0.02883 0.00054 -0.00393 0.00880 N101 4 0.301295 0.738118 0.427877 11.00000 0.02513 0.01333 = 0.01621 -0.00403 0.01312 -0.00069 O101 5 0.215598 0.596786 0.471555 11.00000 0.03067 0.01778 = 0.01709 -0.00056 0.01215 -0.00205 O102 5 0.355194 0.542553 0.418397 11.00000 0.02152 0.01079 = 0.01914 -0.00016 0.00842 0.00089 O103 5 0.178348 0.667554 0.355738 11.00000 0.01365 0.03387 = 0.02811 0.00051 0.00392 -0.00353 O104 5 0.373176 0.726684 0.321674 11.00000 0.01992 0.03375 = 0.01892 -0.00953 0.00606 -0.01214 C201 1 0.068733 0.649787 0.553846 11.00000 0.01348 0.01326 = 0.01512 -0.00246 -0.00051 -0.00178 AFIX 23 H20A 2 0.068381 0.660424 0.524440 11.00000 -1.20000 H20B 2 -0.028032 0.627450 0.563053 11.00000 -1.20000 AFIX 0 C202 1 0.179038 0.555817 0.567162 11.00000 0.01911 0.00997 = 0.01794 -0.00397 0.00095 -0.00337 AFIX 13 H202 2 0.269399 0.568231 0.551883 11.00000 -1.20000 AFIX 0 C203 1 0.202255 0.587833 0.610876 11.00000 0.01414 0.01077 = 0.02123 0.00375 0.00087 -0.00042 AFIX 13 H203 2 0.295303 0.555611 0.620957 11.00000 -1.20000 AFIX 0 C204 1 0.198154 0.728503 0.610990 11.00000 0.01651 0.01405 = 0.01242 -0.00139 -0.00428 0.00015 AFIX 13 H204 2 0.297275 0.761832 0.609633 11.00000 -1.20000 AFIX 0 C205 1 0.122434 0.780629 0.647547 11.00000 0.01629 0.01070 = 0.01610 0.00061 -0.00333 -0.00293 C206 1 0.148483 0.820134 0.716836 11.00000 0.01855 0.04105 = 0.01578 -0.01203 -0.00067 0.00438 AFIX 23 H20C 2 0.092101 0.756917 0.731176 11.00000 -1.20000 H20D 2 0.085804 0.891285 0.710970 11.00000 -1.20000 AFIX 0 C207 1 0.271602 0.860331 0.741893 11.00000 0.01328 0.02174 = 0.01843 -0.00745 0.00292 0.00612 C208 1 0.288843 0.816677 0.780364 11.00000 0.03065 0.03807 = 0.01496 -0.00284 0.00215 0.00574 AFIX 43 H208 2 0.224100 0.757669 0.790868 11.00000 -1.20000 AFIX 0 C209 1 0.401371 0.859238 0.803816 11.00000 0.03432 0.09191 = 0.01551 -0.01449 -0.00653 0.02447 AFIX 43 H209 2 0.413243 0.828900 0.830261 11.00000 -1.20000 AFIX 0 C210 1 0.494272 0.944076 0.788972 11.00000 0.01919 0.07194 = 0.05211 -0.04842 -0.00858 0.00846 AFIX 43 H210 2 0.570641 0.972673 0.805119 11.00000 -1.20000 AFIX 0 C211 1 0.478295 0.988106 0.751132 11.00000 0.02228 0.03127 = 0.07335 -0.01742 0.00566 -0.00173 AFIX 43 H211 2 0.542989 1.047760 0.740995 11.00000 -1.20000 AFIX 0 C212 1 0.367975 0.946062 0.727445 11.00000 0.02213 0.03062 = 0.03595 0.00168 0.00246 0.00581 AFIX 43 H212 2 0.358141 0.976348 0.700927 11.00000 -1.20000 AFIX 0 C213 1 0.109285 0.873976 0.559069 11.00000 0.01177 0.01469 = 0.00910 -0.00307 0.00337 0.00128 C214 1 0.178107 1.086361 0.576267 11.00000 0.01801 0.00873 = 0.01681 0.00043 -0.00031 -0.00025 C215 1 0.251251 1.121842 0.537535 11.00000 0.02017 0.01756 = 0.02211 0.00272 0.00335 -0.00209 AFIX 137 H21A 2 0.350589 1.094387 0.538272 11.00000 -1.50000 H21B 2 0.248087 1.211653 0.534275 11.00000 -1.50000 H21C 2 0.202369 1.082427 0.515018 11.00000 -1.50000 AFIX 0 C216 1 0.024474 1.129459 0.577916 11.00000 0.02052 0.01463 = 0.02271 -0.00322 0.00119 0.00107 AFIX 137 H21D 2 -0.026616 1.099133 0.554332 11.00000 -1.50000 H21E 2 0.021700 1.219832 0.578321 11.00000 -1.50000 H21F 2 -0.020826 1.097229 0.602161 11.00000 -1.50000 AFIX 0 C217 1 0.260395 1.135329 0.612170 11.00000 0.02154 0.01545 = 0.01951 -0.00077 -0.00071 -0.00153 AFIX 137 H21G 2 0.215654 1.105960 0.636874 11.00000 -1.50000 H21H 2 0.259587 1.225732 0.611758 11.00000 -1.50000 H21I 2 0.358880 1.105797 0.610976 11.00000 -1.50000 AFIX 0 F201 3 0.132906 0.434701 0.562872 11.00000 0.03292 0.01160 = 0.03005 -0.00419 0.00031 -0.00091 F202 3 0.087147 0.541932 0.633188 11.00000 0.02756 0.02071 = 0.01981 0.00332 0.00390 -0.00656 N201 4 0.122037 0.758297 0.574092 11.00000 0.01943 0.01242 = 0.01448 0.00192 -0.00483 0.00003 O201 5 0.041823 0.899869 0.529703 11.00000 0.02322 0.01703 = 0.01491 0.00103 -0.00451 0.00359 O202 5 0.186386 0.952135 0.582343 11.00000 0.01936 0.01181 = 0.01541 0.00174 -0.00494 -0.00143 O203 5 0.007710 0.827286 0.647066 11.00000 0.01098 0.03419 = 0.02049 -0.00273 -0.00366 0.00582 O204 5 0.205526 0.768828 0.679583 11.00000 0.01906 0.03572 = 0.01171 -0.00746 -0.00511 0.01003 HKLF 4 REM 2017sot0006_k1_100k_a.res in Pna2(1) REM R1 = 0.0703 for 6864 Fo > 4sig(Fo) and 0.0913 for all 8447 data REM 439 parameters refined using 367 restraints END WGHT 0.0378 0.5483 REM Highest difference peak 0.262, deepest hole -0.237, 1-sigma level 0.055 Q1 1 0.1494 0.7478 0.5923 11.00000 0.05 0.26 Q2 1 0.3643 0.9226 0.4114 11.00000 0.05 0.26 Q3 1 0.1954 1.0819 0.5512 11.00000 0.05 0.26 Q4 1 0.3895 0.6637 0.2704 11.00000 0.05 0.25 Q5 1 0.1757 0.7801 0.6272 11.00000 0.05 0.22 Q6 1 0.0530 0.8341 0.7026 11.00000 0.05 0.22 Q7 1 0.1354 0.6034 0.5518 11.00000 0.05 0.21 Q8 1 0.2272 0.6604 0.6177 11.00000 0.05 0.21 Q9 1 0.4580 0.9548 0.7706 11.00000 0.05 0.21 Q10 1 0.0852 0.5812 0.5608 11.00000 0.05 0.21 Q11 1 0.3149 0.9047 0.4485 11.00000 0.05 0.21 Q12 1 0.3910 0.7504 0.4186 11.00000 0.05 0.21 Q13 1 0.3147 0.7512 0.4089 11.00000 0.05 0.21 Q14 1 0.6181 0.5497 0.2289 11.00000 0.05 0.21 Q15 1 0.0186 0.8245 0.6112 11.00000 0.05 0.20 Q16 1 -0.0158 0.5446 0.6208 11.00000 0.05 0.20 Q17 1 0.3524 0.8359 0.3908 11.00000 0.05 0.20 Q18 1 0.2399 1.1010 0.5920 11.00000 0.05 0.20 Q19 1 0.4332 0.9300 0.3675 11.00000 0.05 0.20 Q20 1 0.4665 1.0937 0.6896 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.0703 for 6864 Fo > 4sig(Fo) and 0.0913 for all 27516 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.26, deepest hole -0.24 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0913 REM R1_gt = 0.0703 REM wR_ref = 0.1201 REM GOOF = 1.139 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 27516 REM Reflections_gt = 6864 REM Parameters = n/a REM Hole = -0.24 REM Peak = 0.26 REM Flack = 0.1(5) ; _cod_data_source_file c8cc01493k2.cif _cod_data_source_block 2017sot0006_k1_100k _cod_database_code 7121515 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula C17H21F2N1O4 _chemical_oxdiff_usercomment GJH-7985-56 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _diffrn_measurement_device_type2 'Rigaku AFC12 (Right)' _reflns_odcompleteness_completeness 99.53 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.42 _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 2. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3.a Ternary CH refined with riding coordinates: C102(H102), C103(H103), C104(H104), C202(H202), C203(H203), C204(H204) 3.b Secondary CH2 refined with riding coordinates: C101(H10A,H10B), C106(H10C,H10D), C201(H20A,H20B), C206(H20C,H20D) 3.c Aromatic/amide H refined with riding coordinates: C108(H108), C109(H109), C110(H110), C111(H111), C112(H112), C208(H208), C209(H209), C210(H210), C211(H211), C212(H212) 3.d Idealised Me refined as rotating group: C115(H11A,H11B,H11C), C116(H11D,H11E,H11F), C117(H11G,H11H,H11I), C215(H21A, H21B,H21C), C216(H21D,H21E,H21F), C217(H21G,H21H,H21I) ; _olex2_date_sample_submission 2017-01-31 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a MITIGEN holder silicon oil' _olex2_submission_original_sample_id GJH-7985-56 _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.391 _oxdiff_exptl_absorpt_empirical_full_min 0.659 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp C101 C 0.2564(5) 0.8478(4) 0.44989(13) 0.0209(9) Uani 1 1 d . U H10A H 0.267538 0.836962 0.479128 0.025 Uiso 1 1 calc R . H10B H 0.156763 0.870514 0.443746 0.025 Uiso 1 1 calc R . C102 C 0.3611(4) 0.9412(4) 0.43333(13) 0.0194(9) Uani 1 1 d . U H102 H 0.455552 0.930784 0.446685 0.023 Uiso 1 1 calc R . C103 C 0.3736(4) 0.9080(4) 0.38931(13) 0.0167(9) Uani 1 1 d . U H103 H 0.462788 0.941346 0.377092 0.020 Uiso 1 1 calc R . C104 C 0.3726(4) 0.7675(4) 0.39021(12) 0.0144(8) Uani 1 1 d . U H104 H 0.472518 0.735748 0.390785 0.017 Uiso 1 1 calc R . C105 C 0.2940(4) 0.7137(4) 0.35445(13) 0.0161(9) Uani 1 1 d . U C106 C 0.3138(4) 0.6762(5) 0.28508(13) 0.0282(11) Uani 1 1 d . U H10C H 0.255493 0.739293 0.271300 0.034 Uiso 1 1 calc R . H10D H 0.252520 0.604420 0.291218 0.034 Uiso 1 1 calc R . C107 C 0.4362(4) 0.6374(4) 0.25886(12) 0.0188(9) Uani 1 1 d . U C108 C 0.4496(5) 0.6833(5) 0.22080(14) 0.0317(11) Uani 1 1 d . U H108 H 0.382695 0.741797 0.211116 0.038 Uiso 1 1 calc R . C109 C 0.5607(6) 0.6446(6) 0.19632(15) 0.0501(16) Uani 1 1 d . U H109 H 0.570167 0.677303 0.170093 0.060 Uiso 1 1 calc R . C110 C 0.6570(5) 0.5588(6) 0.21024(18) 0.0503(16) Uani 1 1 d . U H110 H 0.732797 0.531768 0.193596 0.060 Uiso 1 1 calc R . C111 C 0.6429(5) 0.5124(5) 0.2483(2) 0.0402(13) Uani 1 1 d . U H111 H 0.709153 0.453180 0.257942 0.048 Uiso 1 1 calc R . C112 C 0.5339(5) 0.5510(4) 0.27243(14) 0.0283(10) Uani 1 1 d . U H112 H 0.525127 0.518451 0.298686 0.034 Uiso 1 1 calc R . C113 C 0.2847(4) 0.6217(4) 0.44189(13) 0.0168(9) Uani 1 1 d . U C114 C 0.3453(4) 0.4082(4) 0.42465(12) 0.0159(9) Uani 1 1 d . U C115 C 0.4217(5) 0.3747(4) 0.46311(12) 0.0225(10) Uani 1 1 d . U H11A H 0.519867 0.404978 0.462034 0.034 Uiso 1 1 calc GR . H11B H 0.422126 0.284791 0.466323 0.034 Uiso 1 1 calc GR . H11C H 0.372367 0.412517 0.485838 0.034 Uiso 1 1 calc GR . C116 C 0.1907(4) 0.3667(4) 0.42480(15) 0.0249(10) Uani 1 1 d . U H11D H 0.144466 0.394981 0.449428 0.037 Uiso 1 1 calc GR . H11E H 0.186487 0.276465 0.423443 0.037 Uiso 1 1 calc GR . H11F H 0.141385 0.401933 0.401629 0.037 Uiso 1 1 calc GR . C117 C 0.4211(4) 0.3586(4) 0.38826(13) 0.0215(9) Uani 1 1 d . U H11G H 0.367383 0.380433 0.364168 0.032 Uiso 1 1 calc GR . H11H H 0.428534 0.268602 0.390268 0.032 Uiso 1 1 calc GR . H11I H 0.516727 0.394437 0.386725 0.032 Uiso 1 1 calc GR . F101 F 0.3140(3) 1.0618(2) 0.43811(8) 0.0284(6) Uani 1 1 d . U F102 F 0.2515(2) 0.9511(2) 0.36975(7) 0.0259(6) Uani 1 1 d . U N101 N 0.3013(3) 0.7381(3) 0.42788(10) 0.0182(8) Uani 1 1 d . U O101 O 0.2156(3) 0.5968(3) 0.47155(8) 0.0218(7) Uani 1 1 d . U O102 O 0.3552(3) 0.5426(3) 0.41840(8) 0.0172(6) Uani 1 1 d . U O103 O 0.1783(3) 0.6676(3) 0.35574(9) 0.0252(7) Uani 1 1 d . U O104 O 0.3732(3) 0.7267(3) 0.32167(9) 0.0242(7) Uani 1 1 d . U C201 C 0.0687(4) 0.6498(4) 0.55385(11) 0.0140(8) Uani 1 1 d . U H20A H 0.068381 0.660424 0.524440 0.017 Uiso 1 1 calc R . H20B H -0.028032 0.627450 0.563053 0.017 Uiso 1 1 calc R . C202 C 0.1790(4) 0.5558(4) 0.56716(12) 0.0157(8) Uani 1 1 d . U H202 H 0.269399 0.568231 0.551883 0.019 Uiso 1 1 calc R . C203 C 0.2023(4) 0.5878(4) 0.61088(13) 0.0154(8) Uani 1 1 d . U H203 H 0.295303 0.555611 0.620957 0.018 Uiso 1 1 calc R . C204 C 0.1982(4) 0.7285(4) 0.61099(12) 0.0143(8) Uani 1 1 d . U H204 H 0.297275 0.761832 0.609633 0.017 Uiso 1 1 calc R . C205 C 0.1224(4) 0.7806(4) 0.64755(12) 0.0144(8) Uani 1 1 d . U C206 C 0.1485(4) 0.8201(5) 0.71684(13) 0.0251(11) Uani 1 1 d . U H20C H 0.092101 0.756917 0.731176 0.030 Uiso 1 1 calc R . H20D H 0.085804 0.891285 0.710970 0.030 Uiso 1 1 calc R . C207 C 0.2716(4) 0.8603(4) 0.74189(12) 0.0178(9) Uani 1 1 d . U C208 C 0.2888(5) 0.8167(5) 0.78036(12) 0.0279(11) Uani 1 1 d . U H208 H 0.224100 0.757669 0.790868 0.033 Uiso 1 1 calc R . C209 C 0.4014(6) 0.8592(6) 0.80382(14) 0.0472(15) Uani 1 1 d . U H209 H 0.413243 0.828900 0.830261 0.057 Uiso 1 1 calc R . C210 C 0.4943(5) 0.9441(6) 0.78897(17) 0.0477(16) Uani 1 1 d . U H210 H 0.570641 0.972673 0.805119 0.057 Uiso 1 1 calc R . C211 C 0.4783(5) 0.9881(5) 0.7511(2) 0.0423(13) Uani 1 1 d . U H211 H 0.542989 1.047760 0.740995 0.051 Uiso 1 1 calc R . C212 C 0.3680(4) 0.9461(5) 0.72744(15) 0.0296(11) Uani 1 1 d . U H212 H 0.358141 0.976348 0.700927 0.035 Uiso 1 1 calc R . C213 C 0.1093(4) 0.8740(4) 0.55907(12) 0.0119(8) Uani 1 1 d . U C214 C 0.1781(4) 1.0864(4) 0.57627(12) 0.0145(8) Uani 1 1 d . U C215 C 0.2513(4) 1.1218(4) 0.53754(13) 0.0199(9) Uani 1 1 d . U H21A H 0.350589 1.094387 0.538272 0.030 Uiso 1 1 calc GR . H21B H 0.248087 1.211653 0.534275 0.030 Uiso 1 1 calc GR . H21C H 0.202369 1.082427 0.515018 0.030 Uiso 1 1 calc GR . C216 C 0.0245(4) 1.1295(4) 0.57792(13) 0.0193(9) Uani 1 1 d . U H21D H -0.026616 1.099133 0.554332 0.029 Uiso 1 1 calc GR . H21E H 0.021700 1.219832 0.578321 0.029 Uiso 1 1 calc GR . H21F H -0.020826 1.097229 0.602161 0.029 Uiso 1 1 calc GR . C217 C 0.2604(4) 1.1353(4) 0.61217(13) 0.0188(9) Uani 1 1 d . U H21G H 0.215654 1.105960 0.636874 0.028 Uiso 1 1 calc GR . H21H H 0.259587 1.225732 0.611758 0.028 Uiso 1 1 calc GR . H21I H 0.358880 1.105797 0.610976 0.028 Uiso 1 1 calc GR . F201 F 0.1329(2) 0.4347(2) 0.56287(8) 0.0249(6) Uani 1 1 d . U F202 F 0.0871(2) 0.5419(2) 0.63319(7) 0.0227(6) Uani 1 1 d . U N201 N 0.1220(3) 0.7583(3) 0.57409(10) 0.0154(7) Uani 1 1 d . U O201 O 0.0418(3) 0.8999(3) 0.52970(8) 0.0184(6) Uani 1 1 d . U O202 O 0.1864(3) 0.9521(3) 0.58234(8) 0.0155(6) Uani 1 1 d . U O203 O 0.0077(3) 0.8273(3) 0.64707(8) 0.0219(7) Uani 1 1 d . U O204 O 0.2055(3) 0.7688(3) 0.67958(8) 0.0222(7) Uani 1 1 d . U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C101 0.029(2) 0.014(2) 0.019(2) -0.0060(17) 0.0112(18) 0.0013(16) C102 0.023(2) 0.014(2) 0.021(2) -0.0017(18) 0.0041(18) -0.0005(16) C103 0.0139(19) 0.015(2) 0.021(2) 0.0013(18) 0.0013(17) 0.0000(15) C104 0.0144(19) 0.013(2) 0.0154(19) 0.0033(17) 0.0048(16) 0.0010(15) C105 0.015(2) 0.013(2) 0.020(2) -0.0011(17) 0.0063(16) 0.0023(15) C106 0.019(2) 0.043(3) 0.023(2) -0.010(2) 0.0006(18) -0.002(2) C107 0.018(2) 0.022(2) 0.017(2) -0.0074(18) 0.0005(17) -0.0052(16) C108 0.027(2) 0.046(3) 0.023(2) -0.002(2) -0.006(2) -0.008(2) C109 0.039(3) 0.093(5) 0.018(2) -0.019(3) 0.006(2) -0.027(3) C110 0.020(3) 0.081(5) 0.050(3) -0.047(3) 0.003(2) -0.015(3) C111 0.016(3) 0.034(3) 0.071(3) -0.027(3) -0.006(3) 0.002(2) C112 0.024(2) 0.026(3) 0.035(3) 0.000(2) -0.003(2) -0.0068(18) C113 0.019(2) 0.014(2) 0.018(2) -0.0009(17) 0.0022(17) 0.0000(16) C114 0.016(2) 0.013(2) 0.019(2) 0.0009(17) -0.0033(17) -0.0001(15) C115 0.031(3) 0.018(2) 0.019(2) 0.0034(18) -0.0036(19) -0.0001(19) C116 0.018(2) 0.016(2) 0.041(3) -0.004(2) -0.002(2) -0.0027(16) C117 0.025(2) 0.017(2) 0.022(2) -0.0034(18) -0.0004(19) 0.0054(17) F101 0.0406(16) 0.0123(13) 0.0321(15) -0.0046(12) 0.0115(12) 0.0011(11) F102 0.0287(13) 0.0202(14) 0.0288(14) 0.0005(11) -0.0039(11) 0.0088(10) N101 0.0251(19) 0.0133(18) 0.0162(17) -0.0040(15) 0.0131(15) -0.0007(13) O101 0.0307(17) 0.0178(17) 0.0171(14) -0.0006(13) 0.0121(13) -0.0020(13) O102 0.0215(14) 0.0108(15) 0.0191(15) -0.0002(13) 0.0084(12) 0.0009(11) O103 0.0137(14) 0.034(2) 0.0281(16) 0.0005(15) 0.0039(13) -0.0035(13) O104 0.0199(15) 0.034(2) 0.0189(15) -0.0095(14) 0.0061(12) -0.0121(13) C201 0.0135(18) 0.013(2) 0.0151(19) -0.0025(16) -0.0005(16) -0.0018(14) C202 0.019(2) 0.010(2) 0.018(2) -0.0040(17) 0.0009(17) -0.0034(14) C203 0.0141(19) 0.011(2) 0.021(2) 0.0038(18) 0.0009(17) -0.0004(15) C204 0.017(2) 0.014(2) 0.0124(17) -0.0014(17) -0.0043(16) 0.0002(15) C205 0.0163(19) 0.011(2) 0.0161(19) 0.0006(16) -0.0033(16) -0.0029(15) C206 0.019(2) 0.041(3) 0.016(2) -0.012(2) -0.0007(18) 0.0044(19) C207 0.0133(19) 0.022(2) 0.018(2) -0.0075(18) 0.0029(16) 0.0061(15) C208 0.031(2) 0.038(3) 0.015(2) -0.003(2) 0.0021(19) 0.006(2) C209 0.034(3) 0.092(5) 0.016(2) -0.014(3) -0.007(2) 0.024(3) C210 0.019(2) 0.072(4) 0.052(3) -0.048(3) -0.009(2) 0.008(3) C211 0.022(3) 0.031(3) 0.073(3) -0.017(3) 0.006(3) -0.002(2) C212 0.022(2) 0.031(3) 0.036(3) 0.002(2) 0.002(2) 0.0058(19) C213 0.0118(18) 0.015(2) 0.0091(17) -0.0031(16) 0.0034(15) 0.0013(15) C214 0.0180(19) 0.009(2) 0.017(2) 0.0004(17) -0.0003(16) -0.0002(14) C215 0.020(2) 0.018(2) 0.022(2) 0.0027(18) 0.0034(18) -0.0021(16) C216 0.021(2) 0.015(2) 0.023(2) -0.0032(19) 0.0012(19) 0.0011(16) C217 0.022(2) 0.015(2) 0.020(2) -0.0008(18) -0.0007(18) -0.0015(16) F201 0.0329(14) 0.0116(13) 0.0300(14) -0.0042(12) 0.0003(12) -0.0009(10) F202 0.0276(13) 0.0207(14) 0.0198(12) 0.0033(11) 0.0039(11) -0.0066(10) N201 0.0194(16) 0.0124(17) 0.0145(17) 0.0019(15) -0.0048(14) 0.0000(13) O201 0.0232(15) 0.0170(16) 0.0149(14) 0.0010(12) -0.0045(13) 0.0036(12) O202 0.0194(14) 0.0118(15) 0.0154(14) 0.0017(12) -0.0049(12) -0.0014(10) O203 0.0110(13) 0.0342(19) 0.0205(14) -0.0027(13) -0.0037(12) 0.0058(13) O204 0.0191(15) 0.036(2) 0.0117(14) -0.0075(14) -0.0051(12) 0.0100(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle H10A C101 H10B 109.5 C102 C101 H10A 111.8 C102 C101 H10B 111.8 N101 C101 H10A 111.8 N101 C101 H10B 111.8 N101 C101 C102 99.9(3) C101 C102 H102 109.7 C101 C102 C103 104.2(4) C103 C102 H102 109.7 F101 C102 C101 112.3(3) F101 C102 H102 109.7 F101 C102 C103 111.0(4) C102 C103 H103 112.0 C102 C103 C104 102.6(3) C104 C103 H103 112.0 F102 C103 C102 108.0(3) F102 C103 H103 112.0 F102 C103 C104 109.7(3) C103 C104 H104 109.8 C105 C104 C103 111.8(3) C105 C104 H104 109.8 N101 C104 C103 103.7(3) N101 C104 H104 109.8 N101 C104 C105 111.8(3) O103 C105 C104 124.9(4) O103 C105 O104 125.5(4) O104 C105 C104 109.6(3) H10C C106 H10D 108.5 C107 C106 H10C 110.2 C107 C106 H10D 110.2 O104 C106 H10C 110.2 O104 C106 H10D 110.2 O104 C106 C107 107.6(3) C108 C107 C106 120.6(4) C108 C107 C112 119.1(4) C112 C107 C106 120.2(4) C107 C108 H108 119.8 C107 C108 C109 120.4(5) C109 C108 H108 119.8 C108 C109 H109 120.1 C110 C109 C108 119.8(5) C110 C109 H109 120.1 C109 C110 H110 120.1 C111 C110 C109 119.7(5) C111 C110 H110 120.1 C110 C111 H111 119.8 C112 C111 C110 120.3(5) C112 C111 H111 119.8 C107 C112 H112 119.7 C111 C112 C107 120.6(5) C111 C112 H112 119.7 O101 C113 N101 123.4(4) O101 C113 O102 127.0(4) O102 C113 N101 109.7(3) C115 C114 C116 112.2(4) C117 C114 C115 112.0(3) C117 C114 C116 110.4(4) O102 C114 C115 109.1(3) O102 C114 C116 110.7(3) O102 C114 C117 102.0(3) C114 C115 H11A 109.5 C114 C115 H11B 109.5 C114 C115 H11C 109.5 H11A C115 H11B 109.5 H11A C115 H11C 109.5 H11B C115 H11C 109.5 C114 C116 H11D 109.5 C114 C116 H11E 109.5 C114 C116 H11F 109.5 H11D C116 H11E 109.5 H11D C116 H11F 109.5 H11E C116 H11F 109.5 C114 C117 H11G 109.5 C114 C117 H11H 109.5 C114 C117 H11I 109.5 H11G C117 H11H 109.5 H11G C117 H11I 109.5 H11H C117 H11I 109.5 C101 N101 C104 112.9(3) C113 N101 C101 123.4(3) C113 N101 C104 123.6(3) C113 O102 C114 121.2(3) C105 O104 C106 116.1(3) H20A C201 H20B 109.5 C202 C201 H20A 111.8 C202 C201 H20B 111.8 N201 C201 H20A 111.8 N201 C201 H20B 111.8 N201 C201 C202 99.9(3) C201 C202 H202 109.8 C203 C202 C201 103.1(3) C203 C202 H202 109.8 F201 C202 C201 113.0(3) F201 C202 H202 109.8 F201 C202 C203 111.1(3) C202 C203 H203 111.7 C202 C203 C204 103.1(3) C204 C203 H203 111.7 F202 C203 C202 108.6(3) F202 C203 H203 111.7 F202 C203 C204 109.5(3) C203 C204 H204 109.7 C205 C204 C203 112.6(3) C205 C204 H204 109.7 N201 C204 C203 103.4(3) N201 C204 H204 109.7 N201 C204 C205 111.5(3) O203 C205 C204 124.7(4) O203 C205 O204 125.6(4) O204 C205 C204 109.6(3) H20C C206 H20D 108.5 C207 C206 H20C 110.2 C207 C206 H20D 110.2 O204 C206 H20C 110.2 O204 C206 H20D 110.2 O204 C206 C207 107.7(3) C208 C207 C206 120.9(4) C208 C207 C212 118.6(4) C212 C207 C206 120.4(4) C207 C208 H208 120.0 C207 C208 C209 120.0(5) C209 C208 H208 120.0 C208 C209 H209 119.9 C210 C209 C208 120.3(5) C210 C209 H209 119.9 C209 C210 H210 119.8 C211 C210 C209 120.3(5) C211 C210 H210 119.8 C210 C211 H211 120.0 C210 C211 C212 120.0(5) C212 C211 H211 120.0 C207 C212 H212 119.6 C211 C212 C207 120.8(5) C211 C212 H212 119.6 N201 C213 O202 108.5(3) O201 C213 N201 124.4(4) O201 C213 O202 127.1(4) C215 C214 C216 112.6(3) C215 C214 C217 110.8(3) C216 C214 C217 110.3(3) O202 C214 C215 110.2(3) O202 C214 C216 110.5(3) O202 C214 C217 102.1(3) C214 C215 H21A 109.5 C214 C215 H21B 109.5 C214 C215 H21C 109.5 H21A C215 H21B 109.5 H21A C215 H21C 109.5 H21B C215 H21C 109.5 C214 C216 H21D 109.5 C214 C216 H21E 109.5 C214 C216 H21F 109.5 H21D C216 H21E 109.5 H21D C216 H21F 109.5 H21E C216 H21F 109.5 C214 C217 H21G 109.5 C214 C217 H21H 109.5 C214 C217 H21I 109.5 H21G C217 H21H 109.5 H21G C217 H21I 109.5 H21H C217 H21I 109.5 C201 N201 C204 112.6(3) C213 N201 C201 123.2(3) C213 N201 C204 124.1(3) C213 O202 C214 120.6(3) C205 O204 C206 115.6(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C101 H10A 0.9900 C101 H10B 0.9900 C101 C102 1.516(6) C101 N101 1.460(5) C102 H102 1.0000 C102 C103 1.520(6) C102 F101 1.389(5) C103 H103 1.0000 C103 C104 1.523(6) C103 F102 1.401(5) C104 H104 1.0000 C104 C105 1.522(6) C104 N101 1.462(5) C105 O103 1.197(5) C105 O104 1.332(5) C106 H10C 0.9900 C106 H10D 0.9900 C106 C107 1.506(6) C106 O104 1.452(5) C107 C108 1.372(6) C107 C112 1.387(6) C108 H108 0.9500 C108 C109 1.391(7) C109 H109 0.9500 C109 C110 1.379(9) C110 H110 0.9500 C110 C111 1.375(9) C111 H111 0.9500 C111 C112 1.369(7) C112 H112 0.9500 C113 N101 1.355(5) C113 O101 1.216(5) C113 O102 1.338(5) C114 C115 1.517(6) C114 C116 1.522(6) C114 C117 1.509(6) C114 O102 1.474(5) C115 H11A 0.9800 C115 H11B 0.9800 C115 H11C 0.9800 C116 H11D 0.9800 C116 H11E 0.9800 C116 H11F 0.9800 C117 H11G 0.9800 C117 H11H 0.9800 C117 H11I 0.9800 C201 H20A 0.9900 C201 H20B 0.9900 C201 C202 1.520(5) C201 N201 1.447(5) C202 H202 1.0000 C202 C203 1.518(6) C202 F201 1.390(5) C203 H203 1.0000 C203 C204 1.525(6) C203 F202 1.405(4) C204 H204 1.0000 C204 C205 1.523(6) C204 N201 1.462(5) C205 O203 1.191(5) C205 O204 1.332(5) C206 H20C 0.9900 C206 H20D 0.9900 C206 C207 1.493(6) C206 O204 1.466(5) C207 C208 1.380(6) C207 C212 1.385(6) C208 H208 0.9500 C208 C209 1.395(7) C209 H209 0.9500 C209 C210 1.362(9) C210 H210 0.9500 C210 C211 1.361(9) C211 H211 0.9500 C211 C212 1.382(7) C212 H212 0.9500 C213 N201 1.356(5) C213 O201 1.202(5) C213 O202 1.359(5) C214 C215 1.516(6) C214 C216 1.518(5) C214 C217 1.523(6) C214 O202 1.471(5) C215 H21A 0.9800 C215 H21B 0.9800 C215 H21C 0.9800 C216 H21D 0.9800 C216 H21E 0.9800 C216 H21F 0.9800 C217 H21G 0.9800 C217 H21H 0.9800 C217 H21I 0.9800