#------------------------------------------------------------------------------ #$Date: 2020-04-18 03:06:21 +0300 (Sat, 18 Apr 2020) $ #$Revision: 250913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557816.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_1557816 loop_ _publ_author_name 'Li, Yin-Xiang' 'Dong, Xue-Mei' 'Yu, Mengna' 'Liu, Wei' 'Nie, Yi-Jie' 'Eginligil , Mustafa' 'Liu, Juqing' 'Jiang, Wen-Jie' 'Wang, Xiao-Jing' 'Xu, Chunxiang' 'Xie, Linghai' 'Huang, Wei' _publ_section_title ; Enhanced Emission in Organic Nanocrystals via Asymmetrical Design of Spirocyclic Aromatic Hydrocarbons ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D0NR01436B _journal_year 2020 _chemical_formula_moiety 'C81 H68 N4 O9' _chemical_formula_sum 'C81 H68 N4 O9' _chemical_formula_weight 1241.39 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-09-26 _audit_creation_method ; Olex2 1.2-alpha (compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347) ; _audit_update_record ; 2019-04-19 deposited with the CCDC. 2020-04-17 downloaded from the CCDC. ; _cell_angle_alpha 68.742(12) _cell_angle_beta 80.019(13) _cell_angle_gamma 71.824(14) _cell_formula_units_Z 2 _cell_length_a 10.556(2) _cell_length_b 16.360(3) _cell_length_c 20.984(3) _cell_measurement_reflns_used 9868 _cell_measurement_temperature 173.0 _cell_measurement_theta_max 68.25 _cell_measurement_theta_min 3.12 _cell_volume 3201.3(10) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _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_temperature 173.0 _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0586 _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_Laue_measured_fraction_full 0.960 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 93507 _diffrn_reflns_point_group_measured_fraction_full 0.960 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.459 _diffrn_reflns_theta_min 2.264 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.672 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.6667 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1328 before and 0.0764 after correction. The Ratio of minimum to maximum transmission is 0.8853. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.288 _exptl_crystal_description needle _exptl_crystal_F_000 1308 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.410 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.190 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 855 _refine_ls_number_reflns 11255 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.190 _refine_ls_R_factor_all 0.1074 _refine_ls_R_factor_gt 0.0917 _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^)+(0.0148P)^2^+9.2470P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1725 _refine_ls_wR_factor_ref 0.1796 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9385 _reflns_number_total 11255 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0nr01436b2.cif _cod_data_source_block t _cod_original_cell_volume 3201.5(10) _cod_database_code 1557816 _shelx_shelxl_version_number 2016/6 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C015(H015), C017(H017), C018(H018), C01A(H01A), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02D(H02E), C02E(H02F), C02I(H02P) 2.b Idealised Me refined as rotating group: C02C(H02B,H02C,H02D), C02F(H02G,H02H,H02I), C02G(H02J,H02K,H02L), C02H(H02M, H02N,H02O), C02J(H02Q,H02R,H02S), C02K(H02T,H02U,H02V), C02L(H02W,H02X,H02Y), C02M(H02Z,H,HA) ; _shelx_res_file ; TITL t_a.res in P-1 t.res created by SHELXL-2016/6 at 19:02:10 on 26-Sep-2018 REM Old TITL t in P-1 REM SHELXT solution in P-1 REM R1 0.189, Rweak 0.049, Alpha 0.067, Orientation as input REM Formula found by SHELXT: C81 N9 O4 CELL 1.54178 10.5562 16.3603 20.9845 68.742 80.019 71.824 ZERR 2 0.0022 0.0026 0.003 0.012 0.013 0.014 LATT 1 SFAC C H N O UNIT 162 136 8 18 L.S. 4 PLAN 20 TEMP -100.15 CONF BOND $H BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.014800 9.247000 FVAR 0.36243 O001 4 0.459019 -0.117675 1.091835 11.00000 0.04325 0.04068 = 0.03092 -0.01040 -0.00923 0.00416 O002 4 0.338409 0.497003 0.204103 11.00000 0.05486 0.04815 = 0.03128 -0.02035 -0.00420 -0.00596 O003 4 0.071583 0.236678 0.666951 11.00000 0.04725 0.04174 = 0.03473 -0.01349 -0.00293 -0.01988 O004 4 1.189320 -0.015978 0.659991 11.00000 0.02007 0.04757 = 0.06560 -0.01867 0.00295 -0.00014 O005 4 0.397001 0.792757 0.515483 11.00000 0.05229 0.04120 = 0.05620 -0.02141 0.00101 -0.01591 O006 4 -0.319398 0.669443 0.994770 11.00000 0.06755 0.04029 = 0.03040 -0.00783 0.00528 0.00710 O007 4 0.355368 -0.184510 0.788880 11.00000 0.06191 0.03723 = 0.07343 -0.02382 0.00575 -0.02812 N008 3 0.638855 0.074389 0.726602 11.00000 0.01922 0.02297 = 0.04944 -0.01595 -0.00110 -0.00127 O009 4 -0.329702 0.376373 1.086004 11.00000 0.04710 0.04915 = 0.06873 -0.03347 0.00779 -0.00002 N00A 3 0.254763 0.518437 0.468551 11.00000 0.04060 0.03340 = 0.02335 -0.00770 0.00405 -0.01514 N00B 3 0.048750 0.163980 0.947274 11.00000 0.03011 0.03488 = 0.02394 -0.00299 0.00280 -0.00079 N00C 3 -0.024770 0.630039 0.754580 11.00000 0.04867 0.02160 = 0.02738 -0.00960 -0.00377 0.00780 O00D 4 -0.226443 0.918361 0.523874 11.00000 0.09937 0.05007 = 0.04367 0.00095 -0.02994 0.00298 C00E 1 0.051355 0.188380 0.874438 11.00000 0.02363 0.02742 = 0.02635 -0.00892 -0.00364 -0.00250 C00F 1 0.779185 0.052486 0.708396 11.00000 0.02066 0.02809 = 0.03402 -0.01464 -0.00292 -0.00289 C00G 1 0.571381 0.005720 0.742751 11.00000 0.02211 0.01887 = 0.03871 -0.01183 -0.00493 -0.00191 C00H 1 0.118847 0.250948 0.832471 11.00000 0.03022 0.02772 = 0.02140 -0.01119 0.00110 -0.00323 AFIX 43 H00H 2 0.158131 0.280818 0.851755 11.00000 -1.20000 AFIX 0 C00I 1 0.569710 0.161108 0.731618 11.00000 0.03107 0.02050 = 0.02675 -0.00974 0.00007 -0.00349 C00J 1 0.092685 0.557314 0.754035 11.00000 0.02896 0.02385 = 0.02704 -0.00362 -0.00322 -0.00218 C00K 1 0.217963 0.578602 0.282819 11.00000 0.02453 0.03534 = 0.02848 -0.00618 -0.00322 -0.00402 AFIX 43 H00K 2 0.164769 0.625669 0.248178 11.00000 -1.20000 AFIX 0 C00L 1 0.088233 0.486277 0.734020 11.00000 0.02956 0.02209 = 0.02805 -0.00656 0.00365 -0.00208 AFIX 43 H00L 2 0.006678 0.486629 0.720477 11.00000 -1.20000 AFIX 0 C00M 1 0.276602 0.514255 0.400287 11.00000 0.02867 0.03176 = 0.02340 -0.00890 0.00176 -0.00970 C00N 1 0.864060 -0.027684 0.747367 11.00000 0.02826 0.02754 = 0.03078 -0.00898 -0.00298 -0.00107 AFIX 43 H00N 2 0.828133 -0.068493 0.785847 11.00000 -1.20000 AFIX 0 C00O 1 -0.064228 0.701028 0.691473 11.00000 0.03661 0.02106 = 0.02719 -0.01077 -0.00688 0.00347 C00P 1 0.362961 0.280662 0.725138 11.00000 0.03135 0.02532 = 0.02512 -0.00671 0.00567 -0.00389 C00Q 1 0.433875 0.198307 0.717728 11.00000 0.02950 0.02510 = 0.02839 -0.00871 0.00091 0.00060 AFIX 43 H00Q 2 0.390709 0.165896 0.703009 11.00000 -1.20000 AFIX 0 C00R 1 -0.050890 0.219434 0.981289 11.00000 0.02814 0.02725 = 0.02907 -0.00436 0.00325 -0.00488 C00S 1 0.365835 0.726028 0.500522 11.00000 0.03692 0.02642 = 0.03452 -0.00729 -0.00823 -0.00512 C00T 1 0.149909 0.090505 0.983284 11.00000 0.02978 0.02712 = 0.02817 -0.00664 0.00080 -0.00909 C00U 1 0.129032 0.270225 0.760480 11.00000 0.02664 0.01966 = 0.03403 -0.00478 0.00283 0.00437 C00V 1 0.359197 -0.051646 1.052742 11.00000 0.03390 0.02777 = 0.02994 -0.00803 -0.00502 -0.00562 C00W 1 0.210906 0.447994 0.520921 11.00000 0.02989 0.02704 = 0.02818 -0.00732 0.00766 -0.00519 C00X 1 0.969498 0.089647 0.633898 11.00000 0.03086 0.03399 = 0.03052 -0.01024 0.00113 -0.00678 AFIX 43 H00X 2 1.005390 0.129362 0.594600 11.00000 -1.20000 AFIX 0 C00Y 1 1.053349 0.010361 0.674158 11.00000 0.02109 0.03937 = 0.04068 -0.02225 -0.00131 -0.00070 C00Z 1 -0.075044 0.565850 0.877728 11.00000 0.03684 0.01839 = 0.03504 -0.00857 -0.00890 0.00120 AFIX 43 H00Z 2 -0.010829 0.510018 0.878310 11.00000 -1.20000 AFIX 0 C010 1 0.200558 0.415066 0.733485 11.00000 0.02999 0.02551 = 0.02398 -0.00245 0.00265 -0.00185 C011 1 0.476513 -0.005991 0.798325 11.00000 0.03015 0.02494 = 0.03237 -0.01338 -0.00160 -0.00205 AFIX 43 H011 2 0.459870 0.030353 0.826951 11.00000 -1.20000 AFIX 0 C012 1 0.353820 -0.030567 0.983397 11.00000 0.03393 0.03496 = 0.02950 -0.01415 -0.00014 -0.00466 AFIX 43 H012 2 0.420736 -0.064384 0.959036 11.00000 -1.20000 AFIX 0 C013 1 0.312318 0.506482 0.267567 11.00000 0.03132 0.03649 = 0.02785 -0.01389 0.00241 -0.01176 C014 1 -0.094419 0.638251 0.816204 11.00000 0.03733 0.02159 = 0.03202 -0.01202 -0.00604 -0.00459 C015 1 1.000369 -0.048561 0.730608 11.00000 0.02808 0.02967 = 0.03305 -0.01314 -0.00698 0.00439 AFIX 43 H015 2 1.057622 -0.103232 0.757761 11.00000 -1.20000 AFIX 0 C016 1 0.290926 0.588069 0.480433 11.00000 0.03304 0.02573 = 0.02228 -0.00474 -0.00333 -0.00494 C017 1 0.250132 0.040443 0.948880 11.00000 0.03501 0.03686 = 0.02197 -0.00826 -0.00090 -0.00674 AFIX 43 H017 2 0.247883 0.054931 0.900892 11.00000 -1.20000 AFIX 0 C018 1 0.832736 0.110687 0.651339 11.00000 0.02724 0.03147 = 0.03379 -0.01278 -0.00796 -0.00122 AFIX 43 H018 2 0.775465 0.165237 0.624065 11.00000 -1.20000 AFIX 0 C019 1 0.185648 0.354295 0.640067 11.00000 0.02913 0.03379 = 0.02469 -0.01168 -0.00041 0.01281 C01A 1 0.399923 0.617756 0.442899 11.00000 0.03490 0.03309 = 0.02365 -0.00703 0.00232 -0.00702 AFIX 43 H01A 2 0.450441 0.590138 0.410343 11.00000 -1.20000 AFIX 0 C01B 1 0.066327 0.223657 0.736264 11.00000 0.03534 0.03221 = 0.02269 -0.01541 -0.01325 0.00809 C01C 1 0.422514 0.328869 0.745820 11.00000 0.02704 0.03653 = 0.02609 -0.00621 0.00344 -0.00550 C01D 1 0.201628 0.581678 0.348954 11.00000 0.02392 0.03204 = 0.03328 -0.00860 0.00211 -0.00333 AFIX 43 H01D 2 0.137146 0.631513 0.359082 11.00000 -1.20000 AFIX 0 C01E 1 0.597111 -0.050665 0.703125 11.00000 0.02475 0.03191 = 0.04055 -0.01635 -0.00175 -0.00090 AFIX 43 H01E 2 0.662226 -0.044171 0.665547 11.00000 -1.20000 AFIX 0 C01F 1 0.121309 0.308564 0.618849 11.00000 0.02496 0.02609 = 0.04946 -0.01561 0.00223 -0.00616 C01G 1 0.435871 0.686830 0.452240 11.00000 0.03409 0.03495 = 0.02730 -0.00380 -0.00030 -0.00881 AFIX 43 H01G 2 0.509093 0.707328 0.425282 11.00000 -1.20000 AFIX 0 C01H 1 0.218179 0.630365 0.527673 11.00000 0.03076 0.03272 = 0.03198 -0.00993 0.00355 -0.00619 AFIX 43 H01H 2 0.141799 0.612556 0.552944 11.00000 -1.20000 AFIX 0 C01I 1 0.214200 0.330861 0.714087 11.00000 0.03021 0.02426 = 0.02923 -0.00827 0.00253 0.00229 C01J 1 0.319312 0.413885 0.751484 11.00000 0.03883 0.02807 = 0.02576 -0.00596 0.00049 -0.00758 C01K 1 0.390674 0.438915 0.319152 11.00000 0.04000 0.03010 = 0.03709 -0.01514 0.00063 0.00186 AFIX 43 H01K 2 0.457301 0.390002 0.308906 11.00000 -1.20000 AFIX 0 C01L 1 0.554667 0.296366 0.759405 11.00000 0.05493 0.03592 = 0.03135 -0.00963 -0.00561 -0.02778 AFIX 43 H01L 2 0.595577 0.330107 0.774013 11.00000 -1.20000 AFIX 0 C01M 1 0.630175 0.211219 0.751356 11.00000 0.03384 0.03595 = 0.03520 -0.01314 0.00146 -0.01235 AFIX 43 H01M 2 0.722440 0.188803 0.759589 11.00000 -1.20000 AFIX 0 C01N 1 -0.279955 0.272014 1.020630 11.00000 0.03010 0.04804 = 0.04310 -0.01739 0.00288 -0.00953 AFIX 43 H01N 2 -0.371139 0.273189 1.022874 11.00000 -1.20000 AFIX 0 C01O 1 -0.189653 0.719723 0.817510 11.00000 0.04712 0.02062 = 0.03144 -0.00432 -0.00487 0.00281 AFIX 43 H01O 2 -0.205297 0.770377 0.776454 11.00000 -1.20000 AFIX 0 C01P 1 0.256320 0.697709 0.537910 11.00000 0.03794 0.03443 = 0.03526 -0.01370 0.00423 -0.00191 AFIX 43 H01P 2 0.207109 0.724974 0.570891 11.00000 -1.20000 AFIX 0 C01Q 1 0.258896 -0.003580 1.087909 11.00000 0.04557 0.03758 = 0.02392 -0.00907 -0.00111 -0.00501 AFIX 43 H01Q 2 0.261315 -0.018802 1.135966 11.00000 -1.20000 AFIX 0 C01R 1 0.155275 0.066272 1.054016 11.00000 0.03724 0.03523 = 0.02484 -0.00759 0.00525 -0.00348 AFIX 43 H01R 2 0.086914 0.098179 1.079085 11.00000 -1.20000 AFIX 0 C01S 1 0.407040 -0.069577 0.811980 11.00000 0.03942 0.02802 = 0.04118 -0.00992 0.00203 -0.01123 AFIX 43 H01S 2 0.341677 -0.076185 0.849437 11.00000 -1.20000 AFIX 0 C01T 1 -0.241181 0.654111 0.938293 11.00000 0.04226 0.03306 = 0.03146 -0.01217 -0.00117 -0.00334 C01U 1 0.232990 0.425739 0.588718 11.00000 0.03508 0.02610 = 0.03200 -0.00825 0.00311 -0.00125 AFIX 43 H01U 2 0.279815 0.457973 0.601367 11.00000 -1.20000 AFIX 0 C01V 1 0.372179 0.442601 0.384675 11.00000 0.03591 0.03366 = 0.03011 -0.00871 -0.00468 0.00008 AFIX 43 H01V 2 0.425215 0.395760 0.419487 11.00000 -1.20000 AFIX 0 C01W 1 0.329765 0.481763 0.771840 11.00000 0.02557 0.05069 = 0.03261 -0.00896 -0.00210 -0.01146 AFIX 43 H01W 2 0.412911 0.479986 0.784582 11.00000 -1.20000 AFIX 0 C01X 1 0.432048 -0.124201 0.771219 11.00000 0.03547 0.02559 = 0.05166 -0.01358 -0.00470 -0.00839 C01Y 1 -0.110923 0.323429 1.045495 11.00000 0.04416 0.03386 = 0.05510 -0.02023 -0.00460 -0.01235 AFIX 43 H01Y 2 -0.085802 0.358562 1.066092 11.00000 -1.20000 AFIX 0 C01Z 1 -0.147259 0.573443 0.938022 11.00000 0.04438 0.02599 = 0.03108 -0.00493 -0.01159 -0.00113 AFIX 43 H01Z 2 -0.132230 0.523104 0.979298 11.00000 -1.20000 AFIX 0 C020 1 -0.066405 0.850774 0.611960 11.00000 0.04616 0.02803 = 0.03992 -0.00678 0.00421 -0.00672 AFIX 43 H020 2 -0.032753 0.902724 0.596617 11.00000 -1.20000 AFIX 0 C021 1 -0.182944 0.218994 0.987147 11.00000 0.03072 0.04065 = 0.03839 -0.01566 0.00107 -0.01021 AFIX 43 H021 2 -0.207804 0.182105 0.968116 11.00000 -1.20000 AFIX 0 C022 1 0.140844 0.398903 0.503802 11.00000 0.03605 0.03699 = 0.03913 -0.01079 0.00116 -0.00841 AFIX 43 H022 2 0.122691 0.414728 0.457408 11.00000 -1.20000 AFIX 0 C023 1 -0.260777 0.727017 0.877781 11.00000 0.04614 0.02906 = 0.03432 -0.01225 -0.00188 0.00820 AFIX 43 H023 2 -0.324183 0.782919 0.877777 11.00000 -1.20000 AFIX 0 C024 1 -0.017681 0.777448 0.668788 11.00000 0.03660 0.03254 = 0.03912 -0.01267 -0.00647 -0.00659 AFIX 43 H024 2 0.049128 0.779814 0.692627 11.00000 -1.20000 AFIX 0 C025 1 0.529087 -0.116226 0.717678 11.00000 0.03600 0.02936 = 0.05340 -0.02518 -0.00523 -0.00315 AFIX 43 H025 2 0.549150 -0.155347 0.690987 11.00000 -1.20000 AFIX 0 C026 1 0.002427 0.161002 0.778944 11.00000 0.03423 0.04368 = 0.04463 -0.01506 -0.00608 -0.01202 AFIX 43 H026 2 -0.035888 0.129607 0.760602 11.00000 -1.20000 AFIX 0 C027 1 -0.006118 0.143851 0.847076 11.00000 0.03055 0.04826 = 0.04551 -0.02244 -0.00389 -0.00861 AFIX 43 H027 2 -0.051821 0.100949 0.876680 11.00000 -1.20000 AFIX 0 C028 1 0.098356 0.328536 0.553098 11.00000 0.03721 0.03975 = 0.03768 -0.01340 -0.00424 -0.01084 AFIX 43 H028 2 0.053637 0.294695 0.540903 11.00000 -1.20000 AFIX 0 C029 1 -0.243287 0.322890 1.050572 11.00000 0.04174 0.02996 = 0.04322 -0.01302 0.00203 -0.00138 C02A 1 -0.015531 0.272732 1.010393 11.00000 0.03133 0.03442 = 0.04707 -0.00992 -0.00107 -0.01126 AFIX 43 H02A 2 0.074869 0.274234 1.006072 11.00000 -1.20000 AFIX 0 C02B 1 -0.164151 0.847544 0.577951 11.00000 0.05620 0.03265 = 0.03172 -0.00769 -0.00834 0.00541 C02C 1 0.550050 -0.178353 1.059922 11.00000 0.04015 0.03677 = 0.04674 -0.01376 -0.01122 0.00074 AFIX 137 H02B 2 0.599900 -0.144206 1.020965 11.00000 -1.50000 H02C 2 0.500448 -0.207827 1.043720 11.00000 -1.50000 H02D 2 0.612552 -0.224851 1.093083 11.00000 -1.50000 AFIX 0 C02D 1 0.214083 0.555694 0.773792 11.00000 0.04832 0.03364 = 0.03948 -0.00718 -0.00415 -0.01749 AFIX 43 H02E 2 0.219495 0.603103 0.788302 11.00000 -1.20000 AFIX 0 C02E 1 -0.158115 0.697356 0.655424 11.00000 0.06643 0.03229 = 0.05209 -0.01137 -0.02373 -0.01336 AFIX 43 H02F 2 -0.189365 0.644490 0.669698 11.00000 -1.20000 AFIX 0 C02F 1 1.256619 0.054062 0.635437 11.00000 0.02547 0.06482 = 0.05620 -0.01666 -0.00228 -0.01371 AFIX 137 H02G 2 1.221141 0.098264 0.592169 11.00000 -1.50000 H02H 2 1.352500 0.027109 0.627921 11.00000 -1.50000 H02I 2 1.242437 0.084917 0.669359 11.00000 -1.50000 AFIX 0 C02G 1 0.262119 0.567032 0.150382 11.00000 0.06293 0.06916 = 0.03284 -0.02132 -0.00969 -0.01137 AFIX 137 H02J 2 0.288028 0.552214 0.107867 11.00000 -1.50000 H02K 2 0.279096 0.625251 0.143747 11.00000 -1.50000 H02L 2 0.166818 0.571745 0.162623 11.00000 -1.50000 AFIX 0 C02H 1 0.499992 0.829735 0.472281 11.00000 0.05717 0.05443 = 0.06480 -0.01968 -0.00335 -0.02873 AFIX 137 H02M 2 0.474383 0.856771 0.424807 11.00000 -1.50000 H02N 2 0.583540 0.781096 0.475178 11.00000 -1.50000 H02O 2 0.512706 0.876704 0.487221 11.00000 -1.50000 AFIX 0 C02I 1 -0.207290 0.769925 0.598647 11.00000 0.07509 0.04941 = 0.05791 -0.01464 -0.03809 -0.00939 AFIX 43 H02P 2 -0.271231 0.766401 0.573667 11.00000 -1.20000 AFIX 0 C02J 1 -0.300979 0.596323 1.057806 11.00000 0.08068 0.04682 = 0.03272 -0.00558 0.00765 0.00365 AFIX 137 H02Q 2 -0.314398 0.542639 1.052367 11.00000 -1.50000 H02R 2 -0.365713 0.613910 1.093286 11.00000 -1.50000 H02S 2 -0.210110 0.581943 1.071280 11.00000 -1.50000 AFIX 0 C02K 1 -0.468591 0.380932 1.089926 11.00000 0.04138 0.07464 = 0.07439 -0.03640 0.00614 0.00936 AFIX 137 H02T 2 -0.500753 0.408119 1.043720 11.00000 -1.50000 H02U 2 -0.519670 0.418433 1.118019 11.00000 -1.50000 H02V 2 -0.480268 0.319360 1.110718 11.00000 -1.50000 AFIX 0 C02L 1 -0.190481 1.001073 0.503062 11.00000 0.12758 0.03329 = 0.04706 -0.00089 -0.00736 0.00255 AFIX 137 H02W 2 -0.242658 1.045673 0.464717 11.00000 -1.50000 H02X 2 -0.095038 0.990225 0.488575 11.00000 -1.50000 H02Y 2 -0.208830 1.024632 0.541474 11.00000 -1.50000 AFIX 0 C02M 1 0.372578 -0.237609 0.745977 11.00000 0.09525 0.06300 = 0.10045 -0.04351 0.00679 -0.04925 AFIX 137 H02Z 2 0.352863 -0.197247 0.699124 11.00000 -1.50000 H 2 0.311704 -0.276687 0.762979 11.00000 -1.50000 HA 2 0.465063 -0.275596 0.746171 11.00000 -1.50000 AFIX 0 HKLF 4 REM t_a.res in P-1 REM R1 = 0.0917 for 9385 Fo > 4sig(Fo) and 0.1074 for all 11255 data REM 855 parameters refined using 0 restraints END WGHT 0.0148 9.2507 REM Highest difference peak 1.410, deepest hole -0.372, 1-sigma level 0.062 Q1 1 0.4598 0.3903 0.7863 11.00000 0.05 1.41 Q2 1 0.2772 0.3452 0.7306 11.00000 0.05 0.80 Q3 1 0.6393 0.2606 0.7803 11.00000 0.05 0.79 Q4 1 0.3008 0.5267 0.7968 11.00000 0.05 0.71 Q5 1 0.2410 0.3668 0.6625 11.00000 0.05 0.68 Q6 1 0.1121 0.2723 0.7162 11.00000 0.05 0.58 Q7 1 0.1961 0.2801 0.7699 11.00000 0.05 0.53 Q8 1 0.1591 0.3081 0.6583 11.00000 0.05 0.49 Q9 1 0.1743 0.5973 0.7923 11.00000 0.05 0.48 Q10 1 0.7002 0.1765 0.7691 11.00000 0.05 0.44 Q11 1 0.2959 0.4387 0.5978 11.00000 0.05 0.42 Q12 1 0.2364 0.4310 0.7580 11.00000 0.05 0.38 Q13 1 -0.0006 0.1900 0.8112 11.00000 0.05 0.38 Q14 1 0.4237 0.2775 0.7473 11.00000 0.05 0.37 Q15 1 0.4817 0.3221 0.7730 11.00000 0.05 0.34 Q16 1 0.3282 0.4292 0.7863 11.00000 0.05 0.30 Q17 1 0.1731 0.3875 0.5363 11.00000 0.05 0.26 Q18 1 0.1825 0.2490 0.8507 11.00000 0.05 0.24 Q19 1 0.1994 0.3597 0.6186 11.00000 0.05 0.24 Q20 1 0.4892 0.2151 0.7348 11.00000 0.05 0.23 ; _shelx_res_checksum 45172 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O001 O 0.4590(3) -0.11768(19) 1.09183(14) 0.0416(7) Uani 1 1 d . . . . . O002 O 0.3384(3) 0.4970(2) 0.20410(14) 0.0445(7) Uani 1 1 d . . . . . O003 O 0.0716(3) 0.23668(19) 0.66695(14) 0.0391(7) Uani 1 1 d . . . . . O004 O 1.1893(3) -0.0160(2) 0.65999(17) 0.0474(8) Uani 1 1 d . . . . . O005 O 0.3970(3) 0.7928(2) 0.51548(17) 0.0482(8) Uani 1 1 d . . . . . O006 O -0.3194(3) 0.6694(2) 0.99477(15) 0.0536(9) Uani 1 1 d . . . . . O007 O 0.3554(3) -0.1845(2) 0.78888(18) 0.0537(9) Uani 1 1 d . . . . . N008 N 0.6389(3) 0.0744(2) 0.72660(17) 0.0306(7) Uani 1 1 d . . . . . O009 O -0.3297(3) 0.3764(2) 1.08600(18) 0.0557(9) Uani 1 1 d . . . . . N00A N 0.2548(3) 0.5184(2) 0.46855(16) 0.0325(7) Uani 1 1 d . . . . . N00B N 0.0488(3) 0.1640(2) 0.94727(16) 0.0342(8) Uani 1 1 d . . . . . N00C N -0.0248(3) 0.6300(2) 0.75458(16) 0.0362(8) Uani 1 1 d . . . . . O00D O -0.2264(4) 0.9184(2) 0.52387(18) 0.0715(11) Uani 1 1 d . . . . . C00E C 0.0514(4) 0.1884(2) 0.87444(19) 0.0266(8) Uani 1 1 d . . . . . C00F C 0.7792(3) 0.0525(2) 0.70840(19) 0.0271(8) Uani 1 1 d . . . . . C00G C 0.5714(3) 0.0057(2) 0.7428(2) 0.0264(8) Uani 1 1 d . . . . . C00H C 0.1188(4) 0.2509(2) 0.83247(18) 0.0271(8) Uani 1 1 d . . . . . H00H H 0.158131 0.280818 0.851755 0.032 Uiso 1 1 calc R . . . . C00I C 0.5697(4) 0.1611(2) 0.73162(19) 0.0267(8) Uani 1 1 d . . . . . C00J C 0.0927(4) 0.5573(2) 0.75403(19) 0.0290(8) Uani 1 1 d . . . . . C00K C 0.2180(4) 0.5786(3) 0.2828(2) 0.0315(9) Uani 1 1 d . . . . . H00K H 0.164769 0.625669 0.248178 0.038 Uiso 1 1 calc R . . . . C00L C 0.0882(4) 0.4863(2) 0.73402(19) 0.0290(8) Uani 1 1 d . . . . . H00L H 0.006678 0.486629 0.720477 0.035 Uiso 1 1 calc R . . . . C00M C 0.2766(4) 0.5143(3) 0.40029(19) 0.0281(8) Uani 1 1 d . . . . . C00N C 0.8641(4) -0.0277(3) 0.7474(2) 0.0305(9) Uani 1 1 d . . . . . H00N H 0.828133 -0.068493 0.785847 0.037 Uiso 1 1 calc R . . . . C00O C -0.0642(4) 0.7010(2) 0.69147(19) 0.0296(9) Uani 1 1 d . . . . . C00P C 0.3630(4) 0.2807(3) 0.72514(19) 0.0297(9) Uani 1 1 d . . . . . C00Q C 0.4339(4) 0.1983(3) 0.71773(19) 0.0300(8) Uani 1 1 d . . . . . H00Q H 0.390709 0.165896 0.703009 0.036 Uiso 1 1 calc R . . . . C00R C -0.0509(4) 0.2194(3) 0.98129(19) 0.0309(9) Uani 1 1 d . . . . . C00S C 0.3658(4) 0.7260(3) 0.5005(2) 0.0335(9) Uani 1 1 d . . . . . C00T C 0.1499(4) 0.0905(3) 0.98328(19) 0.0291(8) Uani 1 1 d . . . . . C00U C 0.1290(4) 0.2702(2) 0.7605(2) 0.0312(9) Uani 1 1 d . . . . . C00V C 0.3592(4) -0.0516(3) 1.0527(2) 0.0313(9) Uani 1 1 d . . . . . C00W C 0.2109(4) 0.4480(3) 0.52092(19) 0.0308(9) Uani 1 1 d . . . . . C00X C 0.9695(4) 0.0896(3) 0.6339(2) 0.0328(9) Uani 1 1 d . . . . . H00X H 1.005390 0.129362 0.594600 0.039 Uiso 1 1 calc R . . . . C00Y C 1.0533(4) 0.0104(3) 0.6742(2) 0.0330(9) Uani 1 1 d . . . . . C00Z C -0.0750(4) 0.5659(2) 0.8777(2) 0.0314(9) Uani 1 1 d . . . . . H00Z H -0.010829 0.510018 0.878310 0.038 Uiso 1 1 calc R . . . . C010 C 0.2006(4) 0.4151(3) 0.73349(19) 0.0301(9) Uani 1 1 d . . . . . C011 C 0.4765(4) -0.0060(2) 0.7983(2) 0.0294(8) Uani 1 1 d . . . . . H011 H 0.459870 0.030353 0.826951 0.035 Uiso 1 1 calc R . . . . C012 C 0.3538(4) -0.0306(3) 0.9834(2) 0.0332(9) Uani 1 1 d . . . . . H012 H 0.420736 -0.064384 0.959036 0.040 Uiso 1 1 calc R . . . . C013 C 0.3123(4) 0.5065(3) 0.26757(19) 0.0309(9) Uani 1 1 d . . . . . C014 C -0.0944(4) 0.6383(2) 0.8162(2) 0.0297(8) Uani 1 1 d . . . . . C015 C 1.0004(4) -0.0486(3) 0.7306(2) 0.0318(9) Uani 1 1 d . . . . . H015 H 1.057622 -0.103232 0.757761 0.038 Uiso 1 1 calc R . . . . C016 C 0.2909(4) 0.5881(2) 0.48043(18) 0.0285(8) Uani 1 1 d . . . . . C017 C 0.2501(4) 0.0404(3) 0.94888(19) 0.0326(9) Uani 1 1 d . . . . . H017 H 0.247883 0.054931 0.900892 0.039 Uiso 1 1 calc R . . . . C018 C 0.8327(4) 0.1107(3) 0.6513(2) 0.0311(9) Uani 1 1 d . . . . . H018 H 0.775465 0.165237 0.624065 0.037 Uiso 1 1 calc R . . . . C019 C 0.1856(4) 0.3543(3) 0.64007(19) 0.0340(10) Uani 1 1 d . . . . . C01A C 0.3999(4) 0.6178(3) 0.44290(19) 0.0323(9) Uani 1 1 d . . . . . H01A H 0.450441 0.590138 0.410343 0.039 Uiso 1 1 calc R . . . . C01B C 0.0663(4) 0.2237(3) 0.73626(19) 0.0310(9) Uani 1 1 d . . . . . C01C C 0.4225(4) 0.3289(3) 0.74582(19) 0.0325(9) Uani 1 1 d . . . . . C01D C 0.2016(4) 0.5817(3) 0.3490(2) 0.0320(9) Uani 1 1 d . . . . . H01D H 0.137146 0.631513 0.359082 0.038 Uiso 1 1 calc R . . . . C01E C 0.5971(4) -0.0507(3) 0.7031(2) 0.0329(9) Uani 1 1 d . . . . . H01E H 0.662226 -0.044171 0.665547 0.039 Uiso 1 1 calc R . . . . C01F C 0.1213(4) 0.3086(3) 0.6188(2) 0.0334(9) Uani 1 1 d . . . . . C01G C 0.4359(4) 0.6868(3) 0.4522(2) 0.0344(9) Uani 1 1 d . . . . . H01G H 0.509093 0.707328 0.425282 0.041 Uiso 1 1 calc R . . . . C01H C 0.2182(4) 0.6304(3) 0.5277(2) 0.0334(9) Uani 1 1 d . . . . . H01H H 0.141799 0.612556 0.552944 0.040 Uiso 1 1 calc R . . . . C01I C 0.2142(4) 0.3309(3) 0.71409(19) 0.0310(9) Uani 1 1 d . . . . . C01J C 0.3193(4) 0.4139(3) 0.75148(19) 0.0324(9) Uani 1 1 d . . . . . C01K C 0.3907(4) 0.4389(3) 0.3192(2) 0.0378(10) Uani 1 1 d . . . . . H01K H 0.457301 0.390002 0.308906 0.045 Uiso 1 1 calc R . . . . C01L C 0.5547(4) 0.2964(3) 0.7594(2) 0.0370(10) Uani 1 1 d . . . . . H01L H 0.595577 0.330107 0.774013 0.044 Uiso 1 1 calc R . . . . C01M C 0.6302(4) 0.2112(3) 0.7514(2) 0.0344(9) Uani 1 1 d . . . . . H01M H 0.722440 0.188803 0.759589 0.041 Uiso 1 1 calc R . . . . C01N C -0.2800(4) 0.2720(3) 1.0206(2) 0.0407(10) Uani 1 1 d . . . . . H01N H -0.371139 0.273189 1.022874 0.049 Uiso 1 1 calc R . . . . C01O C -0.1897(4) 0.7197(3) 0.8175(2) 0.0369(10) Uani 1 1 d . . . . . H01O H -0.205297 0.770377 0.776454 0.044 Uiso 1 1 calc R . . . . C01P C 0.2563(4) 0.6977(3) 0.5379(2) 0.0380(10) Uani 1 1 d . . . . . H01P H 0.207109 0.724974 0.570891 0.046 Uiso 1 1 calc R . . . . C01Q C 0.2589(4) -0.0036(3) 1.0879(2) 0.0377(10) Uani 1 1 d . . . . . H01Q H 0.261315 -0.018802 1.135966 0.045 Uiso 1 1 calc R . . . . C01R C 0.1553(4) 0.0663(3) 1.05402(19) 0.0356(9) Uani 1 1 d . . . . . H01R H 0.086914 0.098179 1.079085 0.043 Uiso 1 1 calc R . . . . C01S C 0.4070(4) -0.0696(3) 0.8120(2) 0.0368(10) Uani 1 1 d . . . . . H01S H 0.341677 -0.076185 0.849437 0.044 Uiso 1 1 calc R . . . . C01T C -0.2412(4) 0.6541(3) 0.9383(2) 0.0370(10) Uani 1 1 d . . . . . C01U C 0.2330(4) 0.4257(3) 0.5887(2) 0.0339(9) Uani 1 1 d . . . . . H01U H 0.279815 0.457973 0.601367 0.041 Uiso 1 1 calc R . . . . C01V C 0.3722(4) 0.4426(3) 0.3847(2) 0.0358(9) Uani 1 1 d . . . . . H01V H 0.425215 0.395760 0.419487 0.043 Uiso 1 1 calc R . . . . C01W C 0.3298(4) 0.4818(3) 0.7718(2) 0.0374(10) Uani 1 1 d . . . . . H01W H 0.412911 0.479986 0.784582 0.045 Uiso 1 1 calc R . . . . C01X C 0.4320(4) -0.1242(3) 0.7712(2) 0.0371(10) Uani 1 1 d . . . . . C01Y C -0.1109(4) 0.3234(3) 1.0455(2) 0.0422(10) Uani 1 1 d . . . . . H01Y H -0.085802 0.358562 1.066092 0.051 Uiso 1 1 calc R . . . . C01Z C -0.1473(4) 0.5734(3) 0.9380(2) 0.0360(9) Uani 1 1 d . . . . . H01Z H -0.132230 0.523104 0.979298 0.043 Uiso 1 1 calc R . . . . C020 C -0.0664(4) 0.8508(3) 0.6120(2) 0.0411(10) Uani 1 1 d . . . . . H020 H -0.032753 0.902724 0.596617 0.049 Uiso 1 1 calc R . . . . C021 C -0.1829(4) 0.2190(3) 0.9871(2) 0.0361(9) Uani 1 1 d . . . . . H021 H -0.207804 0.182105 0.968116 0.043 Uiso 1 1 calc R . . . . C022 C 0.1408(4) 0.3989(3) 0.5038(2) 0.0388(10) Uani 1 1 d . . . . . H022 H 0.122691 0.414728 0.457408 0.047 Uiso 1 1 calc R . . . . C023 C -0.2608(4) 0.7270(3) 0.8778(2) 0.0406(10) Uani 1 1 d . . . . . H023 H -0.324183 0.782919 0.877777 0.049 Uiso 1 1 calc R . . . . C024 C -0.0177(4) 0.7774(3) 0.6688(2) 0.0360(9) Uani 1 1 d . . . . . H024 H 0.049128 0.779814 0.692627 0.043 Uiso 1 1 calc R . . . . C025 C 0.5291(4) -0.1162(3) 0.7177(2) 0.0374(10) Uani 1 1 d . . . . . H025 H 0.549150 -0.155347 0.690987 0.045 Uiso 1 1 calc R . . . . C026 C 0.0024(4) 0.1610(3) 0.7789(2) 0.0399(10) Uani 1 1 d . . . . . H026 H -0.035888 0.129607 0.760602 0.048 Uiso 1 1 calc R . . . . C027 C -0.0061(4) 0.1439(3) 0.8471(2) 0.0397(10) Uani 1 1 d . . . . . H027 H -0.051821 0.100949 0.876680 0.048 Uiso 1 1 calc R . . . . C028 C 0.0984(4) 0.3285(3) 0.5531(2) 0.0377(10) Uani 1 1 d . . . . . H028 H 0.053637 0.294695 0.540903 0.045 Uiso 1 1 calc R . . . . C029 C -0.2433(4) 0.3229(3) 1.0506(2) 0.0407(10) Uani 1 1 d . . . . . C02A C -0.0155(4) 0.2727(3) 1.0104(2) 0.0383(10) Uani 1 1 d . . . . . H02A H 0.074869 0.274234 1.006072 0.046 Uiso 1 1 calc R . . . . C02B C -0.1642(5) 0.8475(3) 0.5780(2) 0.0446(11) Uani 1 1 d . . . . . C02C C 0.5500(4) -0.1784(3) 1.0599(2) 0.0429(11) Uani 1 1 d . . . . . H02B H 0.599900 -0.144206 1.020965 0.064 Uiso 1 1 calc GR . . . . H02C H 0.500448 -0.207827 1.043720 0.064 Uiso 1 1 calc GR . . . . H02D H 0.612552 -0.224851 1.093083 0.064 Uiso 1 1 calc GR . . . . C02D C 0.2141(4) 0.5557(3) 0.7738(2) 0.0402(10) Uani 1 1 d . . . . . H02E H 0.219495 0.603103 0.788302 0.048 Uiso 1 1 calc R . . . . C02E C -0.1581(5) 0.6974(3) 0.6554(2) 0.0484(12) Uani 1 1 d . . . . . H02F H -0.189365 0.644490 0.669698 0.058 Uiso 1 1 calc R . . . . C02F C 1.2566(4) 0.0541(3) 0.6354(3) 0.0495(12) Uani 1 1 d . . . . . H02G H 1.221141 0.098264 0.592169 0.074 Uiso 1 1 calc GR . . . . H02H H 1.352500 0.027109 0.627921 0.074 Uiso 1 1 calc GR . . . . H02I H 1.242437 0.084917 0.669359 0.074 Uiso 1 1 calc GR . . . . C02G C 0.2621(5) 0.5670(4) 0.1504(2) 0.0544(13) Uani 1 1 d . . . . . H02J H 0.288028 0.552214 0.107867 0.082 Uiso 1 1 calc GR . . . . H02K H 0.279096 0.625251 0.143747 0.082 Uiso 1 1 calc GR . . . . H02L H 0.166818 0.571745 0.162623 0.082 Uiso 1 1 calc GR . . . . C02H C 0.5000(5) 0.8297(4) 0.4723(3) 0.0556(13) Uani 1 1 d . . . . . H02M H 0.474383 0.856771 0.424807 0.083 Uiso 1 1 calc GR . . . . H02N H 0.583540 0.781096 0.475178 0.083 Uiso 1 1 calc GR . . . . H02O H 0.512706 0.876704 0.487221 0.083 Uiso 1 1 calc GR . . . . C02I C -0.2073(6) 0.7699(3) 0.5986(3) 0.0591(14) Uani 1 1 d . . . . . H02P H -0.271231 0.766401 0.573667 0.071 Uiso 1 1 calc R . . . . C02J C -0.3010(6) 0.5963(3) 1.0578(2) 0.0622(15) Uani 1 1 d . . . . . H02Q H -0.314398 0.542639 1.052367 0.093 Uiso 1 1 calc GR . . . . H02R H -0.365713 0.613910 1.093286 0.093 Uiso 1 1 calc GR . . . . H02S H -0.210110 0.581943 1.071280 0.093 Uiso 1 1 calc GR . . . . C02K C -0.4686(5) 0.3809(4) 1.0899(3) 0.0675(16) Uani 1 1 d . . . . . H02T H -0.500753 0.408119 1.043720 0.101 Uiso 1 1 calc GR . . . . H02U H -0.519670 0.418433 1.118019 0.101 Uiso 1 1 calc GR . . . . H02V H -0.480268 0.319360 1.110718 0.101 Uiso 1 1 calc GR . . . . C02L C -0.1905(7) 1.0011(3) 0.5031(3) 0.079(2) Uani 1 1 d . . . . . H02W H -0.242658 1.045673 0.464717 0.118 Uiso 1 1 calc GR . . . . H02X H -0.095038 0.990225 0.488575 0.118 Uiso 1 1 calc GR . . . . H02Y H -0.208830 1.024632 0.541474 0.118 Uiso 1 1 calc GR . . . . C02M C 0.3726(7) -0.2376(4) 0.7460(3) 0.0764(18) Uani 1 1 d . . . . . H02Z H 0.352863 -0.197247 0.699124 0.115 Uiso 1 1 calc GR . . . . H H 0.311704 -0.276687 0.762979 0.115 Uiso 1 1 calc GR . . . . HA H 0.465063 -0.275596 0.746171 0.115 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0433(17) 0.0407(17) 0.0309(15) -0.0104(13) -0.0092(13) 0.0042(13) O002 0.0549(19) 0.0482(18) 0.0313(16) -0.0203(14) -0.0042(14) -0.0060(15) O003 0.0472(17) 0.0417(17) 0.0347(16) -0.0135(13) -0.0029(13) -0.0199(14) O004 0.0201(14) 0.0476(18) 0.066(2) -0.0187(16) 0.0030(13) -0.0001(13) O005 0.0523(19) 0.0412(18) 0.056(2) -0.0214(16) 0.0010(15) -0.0159(15) O006 0.068(2) 0.0403(18) 0.0304(16) -0.0078(14) 0.0053(15) 0.0071(16) O007 0.062(2) 0.0372(17) 0.073(2) -0.0238(17) 0.0057(18) -0.0281(16) N008 0.0192(15) 0.0230(16) 0.049(2) -0.0160(15) -0.0011(14) -0.0013(13) O009 0.0471(19) 0.049(2) 0.069(2) -0.0335(18) 0.0078(17) 0.0000(15) N00A 0.0406(19) 0.0334(18) 0.0233(17) -0.0077(14) 0.0041(14) -0.0151(15) N00B 0.0301(17) 0.0349(19) 0.0239(17) -0.0030(14) 0.0028(13) -0.0008(14) N00C 0.049(2) 0.0216(17) 0.0274(17) -0.0096(14) -0.0038(15) 0.0078(15) O00D 0.099(3) 0.050(2) 0.044(2) 0.0010(17) -0.030(2) 0.003(2) C00E 0.0236(18) 0.027(2) 0.0263(19) -0.0089(16) -0.0036(15) -0.0025(15) C00F 0.0207(18) 0.028(2) 0.034(2) -0.0146(17) -0.0029(15) -0.0029(15) C00G 0.0221(18) 0.0189(18) 0.039(2) -0.0118(16) -0.0049(16) -0.0019(14) C00H 0.030(2) 0.028(2) 0.0214(18) -0.0112(16) 0.0011(15) -0.0032(16) C00I 0.031(2) 0.0205(18) 0.0267(19) -0.0097(15) 0.0001(15) -0.0035(15) C00J 0.029(2) 0.0238(19) 0.027(2) -0.0036(16) -0.0032(16) -0.0022(16) C00K 0.0245(19) 0.035(2) 0.028(2) -0.0062(17) -0.0032(16) -0.0040(16) C00L 0.030(2) 0.0221(19) 0.028(2) -0.0066(16) 0.0036(16) -0.0021(15) C00M 0.0287(19) 0.032(2) 0.0234(19) -0.0089(16) 0.0018(15) -0.0097(16) C00N 0.028(2) 0.028(2) 0.031(2) -0.0090(17) -0.0030(16) -0.0011(16) C00O 0.037(2) 0.0211(19) 0.027(2) -0.0108(16) -0.0069(16) 0.0035(16) C00P 0.031(2) 0.025(2) 0.0251(19) -0.0067(16) 0.0057(16) -0.0039(16) C00Q 0.029(2) 0.0251(19) 0.028(2) -0.0087(16) 0.0009(16) 0.0006(16) C00R 0.028(2) 0.027(2) 0.029(2) -0.0044(16) 0.0032(16) -0.0049(16) C00S 0.037(2) 0.026(2) 0.035(2) -0.0073(17) -0.0082(18) -0.0051(17) C00T 0.030(2) 0.027(2) 0.028(2) -0.0066(16) 0.0008(16) -0.0091(16) C00U 0.0266(19) 0.0197(19) 0.034(2) -0.0048(16) 0.0028(16) 0.0044(15) C00V 0.034(2) 0.028(2) 0.030(2) -0.0080(17) -0.0050(16) -0.0056(17) C00W 0.030(2) 0.027(2) 0.028(2) -0.0073(16) 0.0077(16) -0.0052(16) C00X 0.031(2) 0.034(2) 0.031(2) -0.0102(17) 0.0011(16) -0.0068(17) C00Y 0.0211(19) 0.039(2) 0.041(2) -0.0222(19) -0.0013(16) -0.0007(17) C00Z 0.037(2) 0.0184(18) 0.035(2) -0.0086(16) -0.0089(17) 0.0012(16) C010 0.030(2) 0.026(2) 0.0240(19) -0.0024(16) 0.0026(15) -0.0018(16) C011 0.030(2) 0.0249(19) 0.032(2) -0.0134(16) -0.0016(16) -0.0020(16) C012 0.034(2) 0.035(2) 0.030(2) -0.0141(18) -0.0001(17) -0.0047(17) C013 0.031(2) 0.036(2) 0.028(2) -0.0139(17) 0.0024(16) -0.0118(17) C014 0.037(2) 0.0216(19) 0.032(2) -0.0120(16) -0.0060(17) -0.0046(16) C015 0.028(2) 0.030(2) 0.033(2) -0.0131(17) -0.0070(16) 0.0044(16) C016 0.033(2) 0.026(2) 0.0223(19) -0.0047(15) -0.0033(15) -0.0049(16) C017 0.035(2) 0.037(2) 0.0220(19) -0.0083(17) -0.0009(16) -0.0067(18) C018 0.027(2) 0.031(2) 0.034(2) -0.0128(17) -0.0080(16) -0.0012(16) C019 0.029(2) 0.034(2) 0.025(2) -0.0117(17) -0.0004(16) 0.0128(17) C01A 0.035(2) 0.033(2) 0.024(2) -0.0070(17) 0.0023(16) -0.0070(17) C01B 0.035(2) 0.032(2) 0.0227(19) -0.0154(17) -0.0132(16) 0.0081(17) C01C 0.027(2) 0.037(2) 0.026(2) -0.0062(17) 0.0034(16) -0.0055(17) C01D 0.0239(19) 0.032(2) 0.033(2) -0.0086(17) 0.0021(16) -0.0033(16) C01E 0.0247(19) 0.032(2) 0.041(2) -0.0163(18) -0.0017(17) -0.0009(16) C01F 0.0250(19) 0.026(2) 0.049(3) -0.0156(19) 0.0022(17) -0.0062(16) C01G 0.034(2) 0.035(2) 0.027(2) -0.0038(17) -0.0003(17) -0.0088(18) C01H 0.031(2) 0.033(2) 0.032(2) -0.0099(18) 0.0036(17) -0.0062(17) C01I 0.030(2) 0.0243(19) 0.029(2) -0.0083(16) 0.0025(16) 0.0023(16) C01J 0.039(2) 0.028(2) 0.026(2) -0.0060(16) 0.0005(17) -0.0076(17) C01K 0.040(2) 0.030(2) 0.037(2) -0.0151(18) 0.0006(18) 0.0019(18) C01L 0.055(3) 0.036(2) 0.031(2) -0.0096(18) -0.0056(19) -0.028(2) C01M 0.034(2) 0.036(2) 0.035(2) -0.0131(18) 0.0015(17) -0.0124(18) C01N 0.030(2) 0.048(3) 0.043(3) -0.017(2) 0.0029(18) -0.0095(19) C01O 0.047(2) 0.021(2) 0.031(2) -0.0043(17) -0.0049(18) 0.0028(18) C01P 0.038(2) 0.034(2) 0.035(2) -0.0137(19) 0.0042(18) -0.0019(18) C01Q 0.046(2) 0.038(2) 0.024(2) -0.0091(18) -0.0011(18) -0.0050(19) C01R 0.037(2) 0.035(2) 0.025(2) -0.0076(17) 0.0052(17) -0.0035(18) C01S 0.039(2) 0.028(2) 0.041(2) -0.0099(18) 0.0020(18) -0.0112(18) C01T 0.042(2) 0.033(2) 0.031(2) -0.0122(18) -0.0012(18) -0.0033(18) C01U 0.035(2) 0.026(2) 0.032(2) -0.0082(17) 0.0031(17) -0.0012(17) C01V 0.036(2) 0.034(2) 0.030(2) -0.0087(18) -0.0047(17) 0.0001(18) C01W 0.026(2) 0.051(3) 0.033(2) -0.009(2) -0.0021(17) -0.0115(19) C01X 0.035(2) 0.026(2) 0.052(3) -0.0136(19) -0.0047(19) -0.0084(17) C01Y 0.044(3) 0.034(2) 0.055(3) -0.020(2) -0.005(2) -0.012(2) C01Z 0.044(2) 0.026(2) 0.031(2) -0.0049(17) -0.0116(18) -0.0011(18) C020 0.046(3) 0.028(2) 0.040(2) -0.0068(19) 0.004(2) -0.0067(19) C021 0.031(2) 0.041(2) 0.038(2) -0.0157(19) 0.0011(17) -0.0102(18) C022 0.036(2) 0.037(2) 0.039(2) -0.0108(19) 0.0012(18) -0.0084(19) C023 0.046(3) 0.029(2) 0.034(2) -0.0123(18) -0.0019(19) 0.0082(19) C024 0.037(2) 0.033(2) 0.039(2) -0.0127(19) -0.0065(18) -0.0066(18) C025 0.036(2) 0.029(2) 0.053(3) -0.025(2) -0.005(2) -0.0031(18) C026 0.034(2) 0.044(3) 0.045(3) -0.015(2) -0.0061(19) -0.012(2) C027 0.031(2) 0.048(3) 0.046(3) -0.022(2) -0.0039(18) -0.0086(19) C028 0.037(2) 0.040(2) 0.038(2) -0.0134(19) -0.0042(18) -0.0108(19) C029 0.042(2) 0.030(2) 0.043(3) -0.0130(19) 0.0020(19) -0.0014(19) C02A 0.031(2) 0.034(2) 0.047(3) -0.010(2) -0.0011(19) -0.0113(18) C02B 0.056(3) 0.033(2) 0.032(2) -0.0077(19) -0.008(2) 0.005(2) C02C 0.040(2) 0.037(2) 0.047(3) -0.014(2) -0.011(2) 0.0007(19) C02D 0.048(3) 0.034(2) 0.039(2) -0.0072(19) -0.004(2) -0.017(2) C02E 0.066(3) 0.032(2) 0.052(3) -0.011(2) -0.024(2) -0.013(2) C02F 0.025(2) 0.065(3) 0.056(3) -0.017(2) -0.002(2) -0.014(2) C02G 0.063(3) 0.069(3) 0.033(3) -0.021(2) -0.010(2) -0.011(3) C02H 0.057(3) 0.054(3) 0.065(3) -0.020(3) -0.003(3) -0.029(3) C02I 0.075(4) 0.049(3) 0.058(3) -0.015(3) -0.038(3) -0.009(3) C02J 0.081(4) 0.047(3) 0.033(3) -0.006(2) 0.008(2) 0.004(3) C02K 0.041(3) 0.075(4) 0.074(4) -0.036(3) 0.006(3) 0.009(3) C02L 0.128(6) 0.033(3) 0.047(3) -0.001(2) -0.007(3) 0.003(3) C02M 0.095(5) 0.063(4) 0.100(5) -0.044(4) 0.007(4) -0.049(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C00V O001 C02C 116.3(3) . . ? C013 O002 C02G 116.9(3) . . ? C01B O003 C01F 119.3(3) . . ? C00Y O004 C02F 116.9(3) . . ? C00S O005 C02H 116.6(3) . . ? C01T O006 C02J 117.0(3) . . ? C01X O007 C02M 116.9(4) . . ? C00G N008 C00F 118.7(3) . . ? C00I N008 C00F 120.6(3) . . ? C00I N008 C00G 120.6(3) . . ? C029 O009 C02K 116.7(4) . . ? C00W N00A C00M 117.9(3) . . ? C00W N00A C016 123.8(3) . . ? C016 N00A C00M 118.0(3) . . ? C00E N00B C00R 119.2(3) . . ? C00T N00B C00E 119.4(3) . . ? C00T N00B C00R 121.3(3) . . ? C00J N00C C00O 119.2(3) . . ? C014 N00C C00J 121.3(3) . . ? C014 N00C C00O 119.2(3) . . ? C02B O00D C02L 117.8(4) . . ? C00H C00E N00B 119.8(3) . . ? C00H C00E C027 120.9(4) . . ? C027 C00E N00B 119.1(4) . . ? C00N C00F N008 120.4(3) . . ? C018 C00F N008 120.5(3) . . ? C018 C00F C00N 119.1(3) . . ? C011 C00G N008 120.7(3) . . ? C01E C00G N008 120.8(3) . . ? C01E C00G C011 118.4(3) . . ? C00E C00H H00H 120.2 . . ? C00E C00H C00U 119.6(4) . . ? C00U C00H H00H 120.2 . . ? C00Q C00I N008 119.9(3) . . ? C01M C00I N008 122.2(3) . . ? C01M C00I C00Q 117.9(3) . . ? C00L C00J N00C 120.1(4) . . ? C00L C00J C02D 118.7(4) . . ? C02D C00J N00C 121.2(4) . . ? C013 C00K H00K 120.2 . . ? C013 C00K C01D 119.6(4) . . ? C01D C00K H00K 120.2 . . ? C00J C00L H00L 119.5 . . ? C010 C00L C00J 121.0(4) . . ? C010 C00L H00L 119.5 . . ? C01D C00M N00A 120.1(3) . . ? C01D C00M C01V 118.8(4) . . ? C01V C00M N00A 121.2(3) . . ? C00F C00N H00N 119.7 . . ? C015 C00N C00F 120.6(4) . . ? C015 C00N H00N 119.7 . . ? C024 C00O N00C 120.9(4) . . ? C02E C00O N00C 120.1(4) . . ? C02E C00O C024 118.8(4) . . ? C00Q C00P C01I 128.4(4) . . ? C01C C00P C00Q 120.8(4) . . ? C01C C00P C01I 110.8(3) . . ? C00I C00Q H00Q 119.5 . . ? C00P C00Q C00I 121.0(4) . . ? C00P C00Q H00Q 119.5 . . ? C021 C00R N00B 120.3(4) . . ? C021 C00R C02A 119.1(4) . . ? C02A C00R N00B 120.6(4) . . ? O005 C00S C01P 116.1(4) . . ? C01G C00S O005 124.6(4) . . ? C01G C00S C01P 119.3(4) . . ? C017 C00T N00B 120.6(3) . . ? C017 C00T C01R 117.7(4) . . ? C01R C00T N00B 121.7(3) . . ? C00H C00U C01I 120.6(4) . . ? C01B C00U C00H 116.4(4) . . ? C01B C00U C01I 122.8(4) . . ? O001 C00V C01Q 115.3(3) . . ? C012 C00V O001 125.3(4) . . ? C012 C00V C01Q 119.4(4) . . ? N00A C00W C022 119.3(4) . . ? C01U C00W N00A 122.2(4) . . ? C01U C00W C022 118.5(4) . . ? C00Y C00X H00X 120.1 . . ? C00Y C00X C018 119.7(4) . . ? C018 C00X H00X 120.1 . . ? O004 C00Y C00X 123.4(4) . . ? O004 C00Y C015 116.6(3) . . ? C015 C00Y C00X 120.0(3) . . ? C014 C00Z H00Z 119.2 . . ? C01Z C00Z H00Z 119.2 . . ? C01Z C00Z C014 121.5(3) . . ? C00L C010 C01I 128.3(4) . . ? C01J C010 C00L 120.6(4) . . ? C01J C010 C01I 111.1(3) . . ? C00G C011 H011 119.7 . . ? C01S C011 C00G 120.6(4) . . ? C01S C011 H011 119.7 . . ? C00V C012 H012 120.0 . . ? C00V C012 C017 120.0(4) . . ? C017 C012 H012 120.0 . . ? O002 C013 C00K 124.7(4) . . ? O002 C013 C01K 116.2(3) . . ? C00K C013 C01K 119.1(4) . . ? N00C C014 C01O 120.7(3) . . ? C00Z C014 N00C 121.8(3) . . ? C00Z C014 C01O 117.5(4) . . ? C00N C015 C00Y 120.0(4) . . ? C00N C015 H015 120.0 . . ? C00Y C015 H015 120.0 . . ? C01A C016 N00A 119.7(3) . . ? C01A C016 C01H 118.1(4) . . ? C01H C016 N00A 122.2(3) . . ? C00T C017 C012 121.3(4) . . ? C00T C017 H017 119.3 . . ? C012 C017 H017 119.3 . . ? C00F C018 C00X 120.5(4) . . ? C00F C018 H018 119.7 . . ? C00X C018 H018 119.7 . . ? C01F C019 C01I 123.9(4) . . ? C01F C019 C01U 117.5(4) . . ? C01U C019 C01I 118.5(4) . . ? C016 C01A H01A 119.5 . . ? C01G C01A C016 121.1(4) . . ? C01G C01A H01A 119.5 . . ? O003 C01B C00U 121.0(4) . . ? C026 C01B O003 116.1(4) . . ? C026 C01B C00U 122.8(4) . . ? C00P C01C C01J 108.5(3) . . ? C00P C01C C01L 120.7(4) . . ? C01L C01C C01J 130.7(4) . . ? C00K C01D H01D 119.2 . . ? C00M C01D C00K 121.5(4) . . ? C00M C01D H01D 119.2 . . ? C00G C01E H01E 119.5 . . ? C025 C01E C00G 121.0(4) . . ? C025 C01E H01E 119.5 . . ? C019 C01F O003 120.7(4) . . ? C028 C01F O003 115.5(4) . . ? C028 C01F C019 123.7(4) . . ? C00S C01G C01A 120.2(4) . . ? C00S C01G H01G 119.9 . . ? C01A C01G H01G 119.9 . . ? C016 C01H H01H 119.7 . . ? C01P C01H C016 120.6(4) . . ? C01P C01H H01H 119.7 . . ? C00U C01I C00P 109.3(3) . . ? C00U C01I C010 113.6(3) . . ? C00U C01I C019 109.0(4) . . ? C010 C01I C00P 101.0(3) . . ? C019 C01I C00P 110.6(3) . . ? C019 C01I C010 113.0(3) . . ? C010 C01J C01C 108.6(3) . . ? C010 C01J C01W 121.1(4) . . ? C01W C01J C01C 130.3(4) . . ? C013 C01K H01K 119.7 . . ? C01V C01K C013 120.5(4) . . ? C01V C01K H01K 119.7 . . ? C01C C01L H01L 120.4 . . ? C01C C01L C01M 119.2(4) . . ? C01M C01L H01L 120.4 . . ? C00I C01M C01L 120.3(4) . . ? C00I C01M H01M 119.8 . . ? C01L C01M H01M 119.8 . . ? C021 C01N H01N 120.1 . . ? C029 C01N H01N 120.1 . . ? C029 C01N C021 119.7(4) . . ? C014 C01O H01O 119.7 . . ? C023 C01O C014 120.7(4) . . ? C023 C01O H01O 119.7 . . ? C00S C01P H01P 119.7 . . ? C01H C01P C00S 120.6(4) . . ? C01H C01P H01P 119.7 . . ? C00V C01Q H01Q 119.6 . . ? C01R C01Q C00V 120.8(4) . . ? C01R C01Q H01Q 119.6 . . ? C00T C01R H01R 119.6 . . ? C01Q C01R C00T 120.7(4) . . ? C01Q C01R H01R 119.6 . . ? C011 C01S H01S 119.9 . . ? C011 C01S C01X 120.2(4) . . ? C01X C01S H01S 119.9 . . ? O006 C01T C01Z 125.4(4) . . ? O006 C01T C023 115.5(3) . . ? C01Z C01T C023 119.1(4) . . ? C00W C01U C019 120.2(4) . . ? C00W C01U H01U 119.9 . . ? C019 C01U H01U 119.9 . . ? C00M C01V H01V 119.8 . . ? C01K C01V C00M 120.5(4) . . ? C01K C01V H01V 119.8 . . ? C01J C01W H01W 120.3 . . ? C01J C01W C02D 119.3(4) . . ? C02D C01W H01W 120.3 . . ? O007 C01X C01S 115.3(4) . . ? O007 C01X C025 124.6(4) . . ? C025 C01X C01S 120.0(4) . . ? C029 C01Y H01Y 120.1 . . ? C02A C01Y H01Y 120.1 . . ? C02A C01Y C029 119.8(4) . . ? C00Z C01Z H01Z 119.9 . . ? C01T C01Z C00Z 120.2(4) . . ? C01T C01Z H01Z 119.9 . . ? C024 C020 H020 120.4 . . ? C02B C020 H020 120.4 . . ? C02B C020 C024 119.2(4) . . ? C00R C021 C01N 120.6(4) . . ? C00R C021 H021 119.7 . . ? C01N C021 H021 119.7 . . ? C00W C022 H022 119.4 . . ? C028 C022 C00W 121.2(4) . . ? C028 C022 H022 119.4 . . ? C01O C023 C01T 121.0(4) . . ? C01O C023 H023 119.5 . . ? C01T C023 H023 119.5 . . ? C00O C024 C020 121.3(4) . . ? C00O C024 H024 119.4 . . ? C020 C024 H024 119.4 . . ? C01E C025 H025 120.2 . . ? C01X C025 C01E 119.5(4) . . ? C01X C025 H025 120.2 . . ? C01B C026 H026 120.1 . . ? C027 C026 C01B 119.8(4) . . ? C027 C026 H026 120.1 . . ? C00E C027 H027 119.7 . . ? C026 C027 C00E 120.5(4) . . ? C026 C027 H027 119.7 . . ? C01F C028 C022 118.8(4) . . ? C01F C028 H028 120.6 . . ? C022 C028 H028 120.6 . . ? O009 C029 C01N 124.9(4) . . ? O009 C029 C01Y 114.9(4) . . ? C01N C029 C01Y 120.2(4) . . ? C00R C02A H02A 119.7 . . ? C01Y C02A C00R 120.5(4) . . ? C01Y C02A H02A 119.7 . . ? O00D C02B C020 124.5(4) . . ? O00D C02B C02I 115.7(4) . . ? C020 C02B C02I 119.8(4) . . ? O001 C02C H02B 109.5 . . ? O001 C02C H02C 109.5 . . ? O001 C02C H02D 109.5 . . ? H02B C02C H02C 109.5 . . ? H02B C02C H02D 109.5 . . ? H02C C02C H02D 109.5 . . ? C00J C02D C01W 119.3(4) . . ? C00J C02D H02E 120.4 . . ? C01W C02D H02E 120.4 . . ? C00O C02E H02F 119.8 . . ? C00O C02E C02I 120.4(4) . . ? C02I C02E H02F 119.8 . . ? O004 C02F H02G 109.5 . . ? O004 C02F H02H 109.5 . . ? O004 C02F H02I 109.5 . . ? H02G C02F H02H 109.5 . . ? H02G C02F H02I 109.5 . . ? H02H C02F H02I 109.5 . . ? O002 C02G H02J 109.5 . . ? O002 C02G H02K 109.5 . . ? O002 C02G H02L 109.5 . . ? H02J C02G H02K 109.5 . . ? H02J C02G H02L 109.5 . . ? H02K C02G H02L 109.5 . . ? O005 C02H H02M 109.5 . . ? O005 C02H H02N 109.5 . . ? O005 C02H H02O 109.5 . . ? H02M C02H H02N 109.5 . . ? H02M C02H H02O 109.5 . . ? H02N C02H H02O 109.5 . . ? C02B C02I C02E 120.4(4) . . ? C02B C02I H02P 119.8 . . ? C02E C02I H02P 119.8 . . ? O006 C02J H02Q 109.5 . . ? O006 C02J H02R 109.5 . . ? O006 C02J H02S 109.5 . . ? H02Q C02J H02R 109.5 . . ? H02Q C02J H02S 109.5 . . ? H02R C02J H02S 109.5 . . ? O009 C02K H02T 109.5 . . ? O009 C02K H02U 109.5 . . ? O009 C02K H02V 109.5 . . ? H02T C02K H02U 109.5 . . ? H02T C02K H02V 109.5 . . ? H02U C02K H02V 109.5 . . ? O00D C02L H02W 109.5 . . ? O00D C02L H02X 109.5 . . ? O00D C02L H02Y 109.5 . . ? H02W C02L H02X 109.5 . . ? H02W C02L H02Y 109.5 . . ? H02X C02L H02Y 109.5 . . ? O007 C02M H02Z 109.5 . . ? O007 C02M H 109.5 . . ? O007 C02M HA 109.5 . . ? H02Z C02M H 109.5 . . ? H02Z C02M HA 109.5 . . ? H C02M HA 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 C00V 1.377(5) . ? O001 C02C 1.422(5) . ? O002 C013 1.367(5) . ? O002 C02G 1.426(5) . ? O003 C01B 1.385(4) . ? O003 C01F 1.421(5) . ? O004 C00Y 1.376(4) . ? O004 C02F 1.427(5) . ? O005 C00S 1.381(5) . ? O005 C02H 1.429(6) . ? O006 C01T 1.377(5) . ? O006 C02J 1.420(5) . ? O007 C01X 1.377(5) . ? O007 C02M 1.418(6) . ? N008 C00F 1.429(4) . ? N008 C00G 1.423(5) . ? N008 C00I 1.411(4) . ? O009 C029 1.375(5) . ? O009 C02K 1.434(6) . ? N00A C00M 1.434(5) . ? N00A C00W 1.410(5) . ? N00A C016 1.420(5) . ? N00B C00E 1.430(5) . ? N00B C00R 1.433(5) . ? N00B C00T 1.406(5) . ? N00C C00J 1.427(5) . ? N00C C00O 1.432(5) . ? N00C C014 1.402(5) . ? O00D C02B 1.376(5) . ? O00D C02L 1.414(7) . ? C00E C00H 1.384(5) . ? C00E C027 1.389(6) . ? C00F C00N 1.391(5) . ? C00F C018 1.391(5) . ? C00G C011 1.397(5) . ? C00G C01E 1.392(5) . ? C00H H00H 0.9500 . ? C00H C00U 1.419(5) . ? C00I C00Q 1.408(5) . ? C00I C01M 1.384(5) . ? C00J C00L 1.387(5) . ? C00J C02D 1.404(6) . ? C00K H00K 0.9500 . ? C00K C013 1.384(5) . ? C00K C01D 1.386(5) . ? C00L H00L 0.9500 . ? C00L C010 1.381(5) . ? C00M C01D 1.376(5) . ? C00M C01V 1.388(5) . ? C00N H00N 0.9500 . ? C00N C015 1.384(5) . ? C00O C024 1.379(6) . ? C00O C02E 1.374(6) . ? C00P C00Q 1.372(5) . ? C00P C01C 1.363(6) . ? C00P C01I 1.542(5) . ? C00Q H00Q 0.9500 . ? C00R C021 1.380(5) . ? C00R C02A 1.393(6) . ? C00S C01G 1.378(6) . ? C00S C01P 1.387(6) . ? C00T C017 1.391(5) . ? C00T C01R 1.397(5) . ? C00U C01B 1.410(6) . ? C00U C01I 1.514(5) . ? C00V C012 1.376(5) . ? C00V C01Q 1.384(5) . ? C00W C01U 1.377(6) . ? C00W C022 1.412(6) . ? C00X H00X 0.9500 . ? C00X C00Y 1.389(5) . ? C00X C018 1.391(5) . ? C00Y C015 1.387(6) . ? C00Z H00Z 0.9500 . ? C00Z C014 1.394(5) . ? C00Z C01Z 1.385(6) . ? C010 C01I 1.532(5) . ? C010 C01J 1.363(6) . ? C011 H011 0.9500 . ? C011 C01S 1.374(5) . ? C012 H012 0.9500 . ? C012 C017 1.394(5) . ? C013 C01K 1.396(6) . ? C014 C01O 1.403(5) . ? C015 H015 0.9500 . ? C016 C01A 1.392(5) . ? C016 C01H 1.398(5) . ? C017 H017 0.9500 . ? C018 H018 0.9500 . ? C019 C01F 1.372(6) . ? C019 C01I 1.519(5) . ? C019 C01U 1.429(6) . ? C01A H01A 0.9500 . ? C01A C01G 1.383(6) . ? C01B C026 1.365(6) . ? C01C C01J 1.505(5) . ? C01C C01L 1.369(6) . ? C01D H01D 0.9500 . ? C01E H01E 0.9500 . ? C01E C025 1.388(6) . ? C01F C028 1.345(6) . ? C01G H01G 0.9500 . ? C01H H01H 0.9500 . ? C01H C01P 1.379(6) . ? C01J C01W 1.366(6) . ? C01K H01K 0.9500 . ? C01K C01V 1.376(6) . ? C01L H01L 0.9500 . ? C01L C01M 1.427(6) . ? C01M H01M 0.9500 . ? C01N H01N 0.9500 . ? C01N C021 1.390(6) . ? C01N C029 1.379(6) . ? C01O H01O 0.9500 . ? C01O C023 1.379(6) . ? C01P H01P 0.9500 . ? C01Q H01Q 0.9500 . ? C01Q C01R 1.382(6) . ? C01R H01R 0.9500 . ? C01S H01S 0.9500 . ? C01S C01X 1.389(6) . ? C01T C01Z 1.383(5) . ? C01T C023 1.384(6) . ? C01U H01U 0.9500 . ? C01V H01V 0.9500 . ? C01W H01W 0.9500 . ? C01W C02D 1.433(6) . ? C01X C025 1.381(6) . ? C01Y H01Y 0.9500 . ? C01Y C029 1.385(6) . ? C01Y C02A 1.382(6) . ? C01Z H01Z 0.9500 . ? C020 H020 0.9500 . ? C020 C024 1.384(6) . ? C020 C02B 1.376(6) . ? C021 H021 0.9500 . ? C022 H022 0.9500 . ? C022 C028 1.376(6) . ? C023 H023 0.9500 . ? C024 H024 0.9500 . ? C025 H025 0.9500 . ? C026 H026 0.9500 . ? C026 C027 1.346(6) . ? C027 H027 0.9500 . ? C028 H028 0.9500 . ? C02A H02A 0.9500 . ? C02B C02I 1.379(7) . ? C02C H02B 0.9800 . ? C02C H02C 0.9800 . ? C02C H02D 0.9800 . ? C02D H02E 0.9500 . ? C02E H02F 0.9500 . ? C02E C02I 1.379(6) . ? C02F H02G 0.9800 . ? C02F H02H 0.9800 . ? C02F H02I 0.9800 . ? C02G H02J 0.9800 . ? C02G H02K 0.9800 . ? C02G H02L 0.9800 . ? C02H H02M 0.9800 . ? C02H H02N 0.9800 . ? C02H H02O 0.9800 . ? C02I H02P 0.9500 . ? C02J H02Q 0.9800 . ? C02J H02R 0.9800 . ? C02J H02S 0.9800 . ? C02K H02T 0.9800 . ? C02K H02U 0.9800 . ? C02K H02V 0.9800 . ? C02L H02W 0.9800 . ? C02L H02X 0.9800 . ? C02L H02Y 0.9800 . ? C02M H02Z 0.9800 . ? C02M H 0.9800 . ? C02M HA 0.9800 . ? 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 C00V C012 C017 -177.4(4) . . . . ? O001 C00V C01Q C01R 178.0(4) . . . . ? O002 C013 C01K C01V 179.8(4) . . . . ? O003 C01B C026 C027 179.5(4) . . . . ? O003 C01F C028 C022 178.5(3) . . . . ? O004 C00Y C015 C00N -178.7(4) . . . . ? O005 C00S C01G C01A 177.4(4) . . . . ? O005 C00S C01P C01H -178.9(4) . . . . ? O006 C01T C01Z C00Z 179.5(4) . . . . ? O006 C01T C023 C01O -179.2(4) . . . . ? O007 C01X C025 C01E 177.8(4) . . . . ? N008 C00F C00N C015 -179.0(3) . . . . ? N008 C00F C018 C00X 179.6(4) . . . . ? N008 C00G C011 C01S 177.0(3) . . . . ? N008 C00G C01E C025 -178.4(3) . . . . ? N008 C00I C00Q C00P 177.1(3) . . . . ? N008 C00I C01M C01L -176.5(4) . . . . ? N00A C00M C01D C00K -178.4(4) . . . . ? N00A C00M C01V C01K 179.1(4) . . . . ? N00A C00W C01U C019 179.5(3) . . . . ? N00A C00W C022 C028 178.8(4) . . . . ? N00A C016 C01A C01G 178.6(3) . . . . ? N00A C016 C01H C01P 179.9(4) . . . . ? N00B C00E C00H C00U 175.7(3) . . . . ? N00B C00E C027 C026 -175.6(4) . . . . ? N00B C00R C021 C01N 179.4(4) . . . . ? N00B C00R C02A C01Y -177.5(4) . . . . ? N00B C00T C017 C012 177.7(4) . . . . ? N00B C00T C01R C01Q -177.1(4) . . . . ? N00C C00J C00L C010 -179.7(3) . . . . ? N00C C00J C02D C01W -179.4(4) . . . . ? N00C C00O C024 C020 -172.8(4) . . . . ? N00C C00O C02E C02I 173.0(4) . . . . ? N00C C014 C01O C023 178.2(4) . . . . ? O00D C02B C02I C02E -175.4(5) . . . . ? C00E N00B C00R C021 71.4(5) . . . . ? C00E N00B C00R C02A -110.2(4) . . . . ? C00E N00B C00T C017 -1.5(6) . . . . ? C00E N00B C00T C01R 177.2(4) . . . . ? C00E C00H C00U C01B 0.8(5) . . . . ? C00E C00H C00U C01I -173.7(3) . . . . ? C00F N008 C00G C011 137.3(4) . . . . ? C00F N008 C00G C01E -43.4(5) . . . . ? C00F N008 C00I C00Q 150.4(4) . . . . ? C00F N008 C00I C01M -31.0(5) . . . . ? C00F C00N C015 C00Y -0.5(6) . . . . ? C00G N008 C00F C00N -46.7(5) . . . . ? C00G N008 C00F C018 133.0(4) . . . . ? C00G N008 C00I C00Q -32.6(5) . . . . ? C00G N008 C00I C01M 146.0(4) . . . . ? C00G C011 C01S C01X 1.1(6) . . . . ? C00G C01E C025 C01X 1.6(6) . . . . ? C00H C00E C027 C026 -0.2(6) . . . . ? C00H C00U C01B O003 -179.2(3) . . . . ? C00H C00U C01B C026 -2.0(5) . . . . ? C00H C00U C01I C00P 69.9(4) . . . . ? C00H C00U C01I C010 -42.1(5) . . . . ? C00H C00U C01I C019 -169.2(3) . . . . ? C00I N008 C00F C00N 130.4(4) . . . . ? C00I N008 C00F C018 -50.0(5) . . . . ? C00I N008 C00G C011 -39.7(5) . . . . ? C00I N008 C00G C01E 139.5(4) . . . . ? C00J N00C C00O C024 -89.3(5) . . . . ? C00J N00C C00O C02E 96.2(5) . . . . ? C00J N00C C014 C00Z -16.7(6) . . . . ? C00J N00C C014 C01O 165.1(4) . . . . ? C00J C00L C010 C01I 179.1(4) . . . . ? C00J C00L C010 C01J -1.2(6) . . . . ? C00K C013 C01K C01V 1.7(6) . . . . ? C00L C00J C02D C01W 0.8(6) . . . . ? C00L C010 C01I C00P -179.7(4) . . . . ? C00L C010 C01I C00U -62.8(5) . . . . ? C00L C010 C01I C019 62.2(5) . . . . ? C00L C010 C01J C01C -179.8(3) . . . . ? C00L C010 C01J C01W 1.4(6) . . . . ? C00M N00A C00W C01U 155.6(4) . . . . ? C00M N00A C00W C022 -25.0(5) . . . . ? C00M N00A C016 C01A -32.9(5) . . . . ? C00M N00A C016 C01H 145.3(4) . . . . ? C00N C00F C018 C00X -0.8(6) . . . . ? C00O N00C C00J C00L -79.7(5) . . . . ? C00O N00C C00J C02D 100.6(5) . . . . ? C00O N00C C014 C00Z 169.8(4) . . . . ? C00O N00C C014 C01O -8.4(6) . . . . ? C00O C02E C02I C02B -0.9(8) . . . . ? C00P C01C C01J C010 -0.5(4) . . . . ? C00P C01C C01J C01W 178.1(4) . . . . ? C00P C01C C01L C01M 0.3(6) . . . . ? C00Q C00I C01M C01L 2.1(6) . . . . ? C00Q C00P C01C C01J -178.1(3) . . . . ? C00Q C00P C01C C01L 0.3(6) . . . . ? C00Q C00P C01I C00U 57.9(5) . . . . ? C00Q C00P C01I C010 178.0(4) . . . . ? C00Q C00P C01I C019 -62.1(5) . . . . ? C00R N00B C00E C00H 85.4(4) . . . . ? C00R N00B C00E C027 -99.1(4) . . . . ? C00R N00B C00T C017 -176.5(4) . . . . ? C00R N00B C00T C01R 2.3(6) . . . . ? C00T N00B C00E C00H -89.7(4) . . . . ? C00T N00B C00E C027 85.8(5) . . . . ? C00T N00B C00R C021 -113.6(4) . . . . ? C00T N00B C00R C02A 64.8(5) . . . . ? C00U C01B C026 C027 2.2(6) . . . . ? C00V C012 C017 C00T -0.7(6) . . . . ? C00V C01Q C01R C00T -0.5(7) . . . . ? C00W N00A C00M C01D 117.4(4) . . . . ? C00W N00A C00M C01V -62.1(5) . . . . ? C00W N00A C016 C01A 140.7(4) . . . . ? C00W N00A C016 C01H -41.1(5) . . . . ? C00W C022 C028 C01F 1.9(6) . . . . ? C00X C00Y C015 C00N -0.9(6) . . . . ? C00Y C00X C018 C00F -0.6(6) . . . . ? C00Z C014 C01O C023 0.0(6) . . . . ? C010 C01J C01W C02D -0.5(6) . . . . ? C011 C00G C01E C025 0.9(6) . . . . ? C011 C01S C01X O007 -179.0(4) . . . . ? C011 C01S C01X C025 1.5(6) . . . . ? C012 C00V C01Q C01R -1.3(7) . . . . ? C013 C00K C01D C00M -0.4(6) . . . . ? C013 C01K C01V C00M -0.9(7) . . . . ? C014 N00C C00J C00L 106.8(4) . . . . ? C014 N00C C00J C02D -72.9(5) . . . . ? C014 N00C C00O C024 84.3(5) . . . . ? C014 N00C C00O C02E -90.2(5) . . . . ? C014 C00Z C01Z C01T 0.0(6) . . . . ? C014 C01O C023 C01T -0.7(7) . . . . ? C016 N00A C00M C01D -68.6(5) . . . . ? C016 N00A C00M C01V 111.8(4) . . . . ? C016 N00A C00W C01U -18.0(6) . . . . ? C016 N00A C00W C022 161.4(4) . . . . ? C016 C01A C01G C00S 1.7(6) . . . . ? C016 C01H C01P C00S 1.4(6) . . . . ? C017 C00T C01R C01Q 1.7(6) . . . . ? C018 C00F C00N C015 1.4(6) . . . . ? C018 C00X C00Y O004 179.1(4) . . . . ? C018 C00X C00Y C015 1.5(6) . . . . ? C019 C01F C028 C022 -0.3(6) . . . . ? C01A C016 C01H C01P -1.8(6) . . . . ? C01B O003 C01F C019 11.7(5) . . . . ? C01B O003 C01F C028 -167.0(3) . . . . ? C01B C00U C01I C00P -104.2(4) . . . . ? C01B C00U C01I C010 143.8(3) . . . . ? C01B C00U C01I C019 16.8(5) . . . . ? C01B C026 C027 C00E -1.0(6) . . . . ? C01C C00P C00Q C00I 0.4(6) . . . . ? C01C C00P C01I C00U -121.0(4) . . . . ? C01C C00P C01I C010 -0.9(4) . . . . ? C01C C00P C01I C019 119.0(4) . . . . ? C01C C01J C01W C02D -178.9(4) . . . . ? C01C C01L C01M C00I -1.5(6) . . . . ? C01D C00K C013 O002 -179.0(4) . . . . ? C01D C00K C013 C01K -1.0(6) . . . . ? C01D C00M C01V C01K -0.5(6) . . . . ? C01E C00G C011 C01S -2.2(6) . . . . ? C01F O003 C01B C00U -10.5(5) . . . . ? C01F O003 C01B C026 172.1(3) . . . . ? C01F C019 C01I C00P 104.5(4) . . . . ? C01F C019 C01I C00U -15.7(5) . . . . ? C01F C019 C01I C010 -143.1(4) . . . . ? C01F C019 C01U C00W 1.4(5) . . . . ? C01G C00S C01P C01H 0.7(6) . . . . ? C01H C016 C01A C01G 0.3(6) . . . . ? C01I C00P C00Q C00I -178.5(4) . . . . ? C01I C00P C01C C01J 0.9(4) . . . . ? C01I C00P C01C C01L 179.3(3) . . . . ? C01I C00U C01B O003 -4.9(5) . . . . ? C01I C00U C01B C026 172.3(4) . . . . ? C01I C010 C01J C01C -0.1(4) . . . . ? C01I C010 C01J C01W -178.9(4) . . . . ? C01I C019 C01F O003 2.6(5) . . . . ? C01I C019 C01F C028 -178.8(4) . . . . ? C01I C019 C01U C00W 179.0(3) . . . . ? C01J C010 C01I C00P 0.6(4) . . . . ? C01J C010 C01I C00U 117.5(4) . . . . ? C01J C010 C01I C019 -117.6(4) . . . . ? C01J C01C C01L C01M 178.2(4) . . . . ? C01J C01W C02D C00J -0.7(6) . . . . ? C01L C01C C01J C010 -178.7(4) . . . . ? C01L C01C C01J C01W -0.1(7) . . . . ? C01M C00I C00Q C00P -1.5(6) . . . . ? C01P C00S C01G C01A -2.2(6) . . . . ? C01Q C00V C012 C017 1.9(6) . . . . ? C01R C00T C017 C012 -1.0(6) . . . . ? C01S C01X C025 C01E -2.8(6) . . . . ? C01U C00W C022 C028 -1.8(6) . . . . ? C01U C019 C01F O003 179.9(3) . . . . ? C01U C019 C01F C028 -1.4(6) . . . . ? C01U C019 C01I C00P -72.9(4) . . . . ? C01U C019 C01I C00U 167.0(3) . . . . ? C01U C019 C01I C010 39.6(5) . . . . ? C01V C00M C01D C00K 1.1(6) . . . . ? C01Z C00Z C014 N00C -177.9(4) . . . . ? C01Z C00Z C014 C01O 0.3(6) . . . . ? C01Z C01T C023 C01O 1.0(7) . . . . ? C020 C02B C02I C02E 3.4(8) . . . . ? C021 C00R C02A C01Y 0.9(6) . . . . ? C021 C01N C029 O009 -178.8(4) . . . . ? C021 C01N C029 C01Y 2.0(7) . . . . ? C022 C00W C01U C019 0.1(5) . . . . ? C023 C01T C01Z C00Z -0.6(7) . . . . ? C024 C00O C02E C02I -1.7(7) . . . . ? C024 C020 C02B O00D 175.5(4) . . . . ? C024 C020 C02B C02I -3.3(7) . . . . ? C027 C00E C00H C00U 0.3(5) . . . . ? C029 C01N C021 C00R -2.5(7) . . . . ? C029 C01Y C02A C00R -1.4(7) . . . . ? C02A C00R C021 C01N 1.0(6) . . . . ? C02A C01Y C029 O009 -179.4(4) . . . . ? C02A C01Y C029 C01N -0.1(7) . . . . ? C02B C020 C024 C00O 0.7(6) . . . . ? C02C O001 C00V C012 -11.4(6) . . . . ? C02C O001 C00V C01Q 169.4(4) . . . . ? C02D C00J C00L C010 0.1(6) . . . . ? C02E C00O C024 C020 1.8(6) . . . . ? C02F O004 C00Y C00X 39.5(6) . . . . ? C02F O004 C00Y C015 -142.8(4) . . . . ? C02G O002 C013 C00K 0.0(6) . . . . ? C02G O002 C013 C01K -178.0(4) . . . . ? C02H O005 C00S C01G 7.1(6) . . . . ? C02H O005 C00S C01P -173.2(4) . . . . ? C02J O006 C01T C01Z 0.4(7) . . . . ? C02J O006 C01T C023 -179.5(5) . . . . ? C02K O009 C029 C01N -1.9(7) . . . . ? C02K O009 C029 C01Y 177.4(4) . . . . ? C02L O00D C02B C020 -2.0(7) . . . . ? C02L O00D C02B C02I 176.8(5) . . . . ? C02M O007 C01X C01S 176.4(4) . . . . ? C02M O007 C01X C025 -4.1(7) . . . . ?