#------------------------------------------------------------------------------ #$Date: 2021-01-13 07:11:29 +0200 (Wed, 13 Jan 2021) $ #$Revision: 260909 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242058.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_7242058 loop_ _publ_author_name 'Yu, Lirong' 'Zhang, Mengxing' 'Lou, Dandan' 'Li, Jiale' 'Wang, Xi' 'Bai, Ming' _publ_section_title ; CH/\p-interaction-driven self-assembly of tetraphenylethylene derivatives into the face to face arrangement ; _journal_issue 4 _journal_name_full 'RSC Advances' _journal_page_first 2377 _journal_page_last 2382 _journal_paper_doi 10.1039/D0RA10572D _journal_volume 11 _journal_year 2021 _chemical_formula_moiety 'C30 H26 O2' _chemical_formula_sum 'C30 H26 O2' _chemical_formula_weight 418.51 _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 mixed _audit_creation_date 2020-06-30 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-07-29 deposited with the CCDC. 2020-12-28 downloaded from the CCDC. ; _cell_angle_alpha 103.244(6) _cell_angle_beta 108.679(7) _cell_angle_gamma 100.155(6) _cell_formula_units_Z 2 _cell_length_a 9.6474(7) _cell_length_b 10.8318(6) _cell_length_c 12.4029(9) _cell_measurement_reflns_used 3904 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 70.5080 _cell_measurement_theta_min 4.8960 _cell_volume 1150.52(16) _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 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0151 _diffrn_reflns_av_unetI/netI 0.0192 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 8030 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.072 _diffrn_reflns_theta_max 67.072 _diffrn_reflns_theta_min 3.952 _exptl_absorpt_coefficient_mu 0.577 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.208 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 444 _refine_diff_density_max 0.278 _refine_diff_density_min -0.170 _refine_diff_density_rms 0.032 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 297 _refine_ls_number_reflns 4108 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0575 _refine_ls_R_factor_gt 0.0483 _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^)+(0.0878P)^2^+0.1015P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1437 _refine_ls_wR_factor_ref 0.1559 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3290 _reflns_number_total 4108 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra10572d2.cif _cod_data_source_block 1 _cod_original_cell_volume 1150.52(15) _cod_database_code 7242058 _shelx_shelxl_version_number 2018/3 _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, All C(H,H) groups 2. Restrained distances C23-H23a = C23-H23b 0.97 with sigma of 0.01 3.a Secondary CH2 refined with riding coordinates: C21(H21a,H21b), C22(H22a,H22b), C24(H24a,H24b) 3.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29) ; _shelx_res_file ; TITL 1 in P-1 1.res created by SHELXL-2018/3 at 21:24:22 on 30-Jun-2020 CELL 1.54178 9.6474 10.8318 12.4029 103.244 108.679 100.155 ZERR 2 0.0007 0.0006 0.0009 0.006 0.007 0.006 LATT 1 SFAC C H O UNIT 60 52 4 DFIX 0.97 0.01 C23 H23a C23 H23b L.S. 4 PLAN 5 BOND fmap 2 acta SHEL 999 0.837 OMIT -2 -2 4 OMIT 0 -1 5 OMIT -1 -1 2 OMIT -3 -1 4 REM REM REM WGHT 0.087800 0.101500 FVAR 0.37515 O1 3 0.291958 0.036894 0.097315 11.00000 0.09048 0.07231 = 0.06344 0.01737 0.02894 0.01331 O2 3 0.532334 0.027268 0.298613 11.00000 0.10841 0.08257 = 0.07805 0.02148 0.02082 0.04196 C1 1 0.623828 0.408602 0.293824 11.00000 0.05707 0.08253 = 0.05228 0.02406 0.02362 0.01181 C2 1 0.662373 0.544372 0.324637 11.00000 0.08411 0.08582 = 0.06433 0.01640 0.03433 -0.00262 AFIX 43 H2 2 0.588065 0.588866 0.323517 11.00000 -1.20000 AFIX 0 C3 1 0.813452 0.614932 0.357559 11.00000 0.10871 0.12434 = 0.07273 0.01761 0.03302 -0.03811 AFIX 43 H3 2 0.839963 0.706486 0.379914 11.00000 -1.20000 AFIX 0 C4 1 0.922705 0.548970 0.356870 11.00000 0.06383 0.23351 = 0.10320 0.07766 0.02407 -0.01652 AFIX 43 H4 2 1.023187 0.596046 0.379348 11.00000 -1.20000 AFIX 0 C5 1 0.884455 0.415828 0.323596 11.00000 0.06635 0.22350 = 0.13671 0.10845 0.05173 0.04483 AFIX 43 H5 2 0.958904 0.372105 0.322123 11.00000 -1.20000 AFIX 0 C6 1 0.735498 0.343308 0.291553 11.00000 0.06962 0.13427 = 0.09803 0.06034 0.04490 0.03740 AFIX 43 H6 2 0.710565 0.251765 0.268742 11.00000 -1.20000 AFIX 0 C7 1 0.463333 0.331269 0.259631 11.00000 0.05569 0.06227 = 0.05505 0.01574 0.02263 0.01573 C8 1 0.347044 0.353791 0.158599 11.00000 0.06094 0.05354 = 0.06097 0.01298 0.01821 0.01473 C9 1 0.204734 0.361384 0.157456 11.00000 0.06216 0.06461 = 0.09683 0.02894 0.02655 0.01710 AFIX 43 H9 2 0.179209 0.353649 0.222299 11.00000 -1.20000 AFIX 0 C10 1 0.100066 0.380455 0.060194 11.00000 0.06479 0.07160 = 0.12314 0.03065 0.01180 0.02020 AFIX 43 H10 2 0.004735 0.384982 0.060301 11.00000 -1.20000 AFIX 0 C11 1 0.135426 0.392633 -0.035543 11.00000 0.10138 0.07620 = 0.08543 0.02184 -0.00382 0.02743 AFIX 43 H11 2 0.063731 0.403387 -0.101114 11.00000 -1.20000 AFIX 0 C12 1 0.275532 0.389008 -0.034808 11.00000 0.12308 0.09746 = 0.06348 0.02612 0.02210 0.04400 AFIX 43 H12 2 0.300310 0.398885 -0.099470 11.00000 -1.20000 AFIX 0 C13 1 0.382053 0.370665 0.061760 11.00000 0.08517 0.09143 = 0.05845 0.02262 0.02517 0.03276 AFIX 43 H13 2 0.478211 0.369649 0.061678 11.00000 -1.20000 AFIX 0 C14 1 0.429524 0.243355 0.314318 11.00000 0.05764 0.06192 = 0.05847 0.01685 0.02233 0.01450 C15 1 0.544902 0.228867 0.421314 11.00000 0.05555 0.07163 = 0.06054 0.02473 0.02348 0.01119 C16 1 0.604014 0.324376 0.531923 11.00000 0.06167 0.07767 = 0.06508 0.02299 0.02555 0.00875 AFIX 43 H16 2 0.576270 0.402971 0.539907 11.00000 -1.20000 AFIX 0 C17 1 0.704078 0.304327 0.630964 11.00000 0.06667 0.10131 = 0.05961 0.02306 0.01910 0.00547 AFIX 43 H17 2 0.742703 0.369047 0.704851 11.00000 -1.20000 AFIX 0 C18 1 0.745651 0.189568 0.619739 11.00000 0.06534 0.11380 = 0.07076 0.04464 0.02025 0.01643 AFIX 43 H18 2 0.811995 0.176082 0.686460 11.00000 -1.20000 AFIX 0 C19 1 0.690353 0.093158 0.510425 11.00000 0.07404 0.09311 = 0.08516 0.04563 0.02849 0.02627 AFIX 43 H19 2 0.720150 0.015530 0.503184 11.00000 -1.20000 AFIX 0 C20 1 0.590350 0.112941 0.411830 11.00000 0.06555 0.07668 = 0.06705 0.02775 0.02374 0.01564 C21 1 0.566724 -0.094727 0.276263 11.00000 0.08856 0.08786 = 0.10126 0.03103 0.04311 0.03418 AFIX 23 H21A 2 0.525799 -0.148387 0.317550 11.00000 -1.20000 H21B 2 0.676024 -0.081102 0.305299 11.00000 -1.20000 AFIX 0 C22 1 0.498374 -0.162827 0.144700 11.00000 0.11013 0.10621 = 0.10651 0.01604 0.05350 0.03782 AFIX 23 H22A 2 0.522714 -0.246742 0.130361 11.00000 -1.20000 H22B 2 0.547818 -0.110542 0.106730 11.00000 -1.20000 AFIX 0 C23 1 0.328180 -0.188717 0.082661 11.00000 0.10386 0.08124 = 0.09434 0.01131 0.04095 0.02117 H23A 2 0.290915 -0.271236 0.014974 11.00000 0.10701 H23B 2 0.283346 -0.195052 0.143609 11.00000 0.11749 C24 1 0.270214 -0.091489 0.018691 11.00000 0.11524 0.08131 = 0.07101 0.01271 0.03682 0.01682 AFIX 23 H24A 2 0.321854 -0.081432 -0.035510 11.00000 -1.20000 H24B 2 0.162590 -0.128913 -0.029077 11.00000 -1.20000 AFIX 0 C25 1 0.209215 0.048571 0.168493 11.00000 0.06894 0.06554 = 0.06206 0.02351 0.01879 0.01292 C26 1 0.065048 -0.033911 0.138055 11.00000 0.07383 0.07006 = 0.07670 0.01955 0.01220 0.00543 AFIX 43 H26 2 0.021660 -0.102843 0.066754 11.00000 -1.20000 AFIX 0 C27 1 -0.012865 -0.014162 0.212226 11.00000 0.06070 0.08984 = 0.10438 0.03570 0.02353 0.00630 AFIX 43 H27 2 -0.109405 -0.069266 0.190275 11.00000 -1.20000 AFIX 0 C28 1 0.049503 0.086227 0.319108 11.00000 0.06837 0.09824 = 0.09592 0.03544 0.03894 0.01797 AFIX 43 H28 2 -0.003616 0.098806 0.369624 11.00000 -1.20000 AFIX 0 C29 1 0.193002 0.168093 0.349829 11.00000 0.06544 0.07831 = 0.07281 0.02132 0.02754 0.01496 AFIX 43 H29 2 0.236134 0.235306 0.422301 11.00000 -1.20000 AFIX 0 C30 1 0.274041 0.152684 0.275685 11.00000 0.05881 0.06272 = 0.06242 0.02363 0.01940 0.01341 HKLF 4 REM 1 in P-1 REM wR2 = 0.1559, GooF = S = 1.046, Restrained GooF = 1.047 for all data REM R1 = 0.0483 for 3290 Fo > 4sig(Fo) and 0.0575 for all 4108 data REM 297 parameters refined using 2 restraints END WGHT 0.0878 0.1015 REM Highest difference peak 0.278, deepest hole -0.170, 1-sigma level 0.032 Q1 1 0.3997 -0.1303 0.0415 11.00000 0.05 0.28 Q2 1 0.4503 0.2883 0.0382 11.00000 0.05 0.22 Q3 1 0.5712 -0.0114 0.2138 11.00000 0.05 0.14 Q4 1 0.4044 -0.1996 0.1607 11.00000 0.05 0.14 Q5 1 0.2564 -0.0573 -0.0666 11.00000 0.05 0.11 ; _shelx_res_checksum 53208 _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 O1 O 0.29196(15) 0.03689(12) 0.09731(10) 0.0772(4) Uani 1 1 d . . . . . O2 O 0.53233(17) 0.02727(13) 0.29861(12) 0.0917(4) Uani 1 1 d . . . . . C1 C 0.62383(17) 0.40860(17) 0.29382(13) 0.0635(4) Uani 1 1 d . . . . . C2 C 0.6624(2) 0.5444(2) 0.32464(16) 0.0811(5) Uani 1 1 d . . . . . H2 H 0.588065 0.588866 0.323517 0.097 Uiso 1 1 calc R . . . . C3 C 0.8135(3) 0.6149(3) 0.3576(2) 0.1141(10) Uani 1 1 d . . . . . H3 H 0.839963 0.706486 0.379914 0.137 Uiso 1 1 calc R . . . . C4 C 0.9227(3) 0.5490(5) 0.3569(3) 0.1385(14) Uani 1 1 d . . . . . H4 H 1.023187 0.596046 0.379348 0.166 Uiso 1 1 calc R . . . . C5 C 0.8845(3) 0.4158(4) 0.3236(3) 0.1283(11) Uani 1 1 d . . . . . H5 H 0.958904 0.372105 0.322123 0.154 Uiso 1 1 calc R . . . . C6 C 0.7355(2) 0.3433(3) 0.2916(2) 0.0913(6) Uani 1 1 d . . . . . H6 H 0.710565 0.251765 0.268742 0.110 Uiso 1 1 calc R . . . . C7 C 0.46333(17) 0.33127(15) 0.25963(13) 0.0576(4) Uani 1 1 d . . . . . C8 C 0.34704(17) 0.35379(14) 0.15860(14) 0.0606(4) Uani 1 1 d . . . . . C9 C 0.20473(19) 0.36138(16) 0.15746(18) 0.0747(5) Uani 1 1 d . . . . . H9 H 0.179209 0.353649 0.222299 0.090 Uiso 1 1 calc R . . . . C10 C 0.1001(2) 0.38046(19) 0.0602(2) 0.0922(6) Uani 1 1 d . . . . . H10 H 0.004735 0.384982 0.060301 0.111 Uiso 1 1 calc R . . . . C11 C 0.1354(3) 0.3926(2) -0.0355(2) 0.0978(7) Uani 1 1 d . . . . . H11 H 0.063731 0.403387 -0.101114 0.117 Uiso 1 1 calc R . . . . C12 C 0.2755(3) 0.3890(2) -0.03481(18) 0.0958(7) Uani 1 1 d . . . . . H12 H 0.300310 0.398885 -0.099470 0.115 Uiso 1 1 calc R . . . . C13 C 0.3821(2) 0.37067(19) 0.06176(15) 0.0777(5) Uani 1 1 d . . . . . H13 H 0.478211 0.369649 0.061678 0.093 Uiso 1 1 calc R . . . . C14 C 0.42952(17) 0.24335(15) 0.31432(14) 0.0597(4) Uani 1 1 d . . . . . C15 C 0.54490(17) 0.22887(16) 0.42131(14) 0.0622(4) Uani 1 1 d . . . . . C16 C 0.60401(18) 0.32438(18) 0.53192(15) 0.0689(4) Uani 1 1 d . . . . . H16 H 0.576270 0.402971 0.539907 0.083 Uiso 1 1 calc R . . . . C17 C 0.7041(2) 0.3043(2) 0.63096(16) 0.0797(5) Uani 1 1 d . . . . . H17 H 0.742703 0.369047 0.704851 0.096 Uiso 1 1 calc R . . . . C18 C 0.7457(2) 0.1896(2) 0.61974(18) 0.0828(5) Uani 1 1 d . . . . . H18 H 0.811995 0.176082 0.686460 0.099 Uiso 1 1 calc R . . . . C19 C 0.6904(2) 0.0932(2) 0.51042(18) 0.0807(5) Uani 1 1 d . . . . . H19 H 0.720150 0.015530 0.503184 0.097 Uiso 1 1 calc R . . . . C20 C 0.59035(19) 0.11294(18) 0.41183(16) 0.0695(4) Uani 1 1 d . . . . . C21 C 0.5667(3) -0.0947(2) 0.2763(2) 0.0889(6) Uani 1 1 d . . . . . H21A H 0.525799 -0.148387 0.317550 0.107 Uiso 1 1 calc R . . . . H21B H 0.676024 -0.081102 0.305299 0.107 Uiso 1 1 calc R . . . . C22 C 0.4984(3) -0.1628(3) 0.1447(2) 0.1061(7) Uani 1 1 d . . . . . H22A H 0.522714 -0.246742 0.130361 0.127 Uiso 1 1 calc R . . . . H22B H 0.547818 -0.110542 0.106730 0.127 Uiso 1 1 calc R . . . . C23 C 0.3282(3) -0.1887(2) 0.0827(2) 0.0955(6) Uani 1 1 d D . . . . H23A H 0.291(2) -0.2712(15) 0.0150(15) 0.107(7) Uiso 1 1 d D . . . . H23B H 0.283(3) -0.195(2) 0.1436(18) 0.117(8) Uiso 1 1 d D . . . . C24 C 0.2702(3) -0.0915(2) 0.01869(19) 0.0920(6) Uani 1 1 d . . . . . H24A H 0.321854 -0.081432 -0.035510 0.110 Uiso 1 1 calc R . . . . H24B H 0.162590 -0.128913 -0.029077 0.110 Uiso 1 1 calc R . . . . C25 C 0.20922(19) 0.04857(16) 0.16849(15) 0.0670(4) Uani 1 1 d . . . . . C26 C 0.0650(2) -0.03391(18) 0.13805(18) 0.0802(5) Uani 1 1 d . . . . . H26 H 0.021660 -0.102843 0.066754 0.096 Uiso 1 1 calc R . . . . C27 C -0.0129(2) -0.0142(2) 0.2122(2) 0.0878(6) Uani 1 1 d . . . . . H27 H -0.109405 -0.069266 0.190275 0.105 Uiso 1 1 calc R . . . . C28 C 0.0495(2) 0.0862(2) 0.3191(2) 0.0850(5) Uani 1 1 d . . . . . H28 H -0.003616 0.098806 0.369624 0.102 Uiso 1 1 calc R . . . . C29 C 0.1930(2) 0.16809(18) 0.34983(17) 0.0727(4) Uani 1 1 d . . . . . H29 H 0.236134 0.235306 0.422301 0.087 Uiso 1 1 calc R . . . . C30 C 0.27404(18) 0.15268(15) 0.27569(14) 0.0618(4) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0905(9) 0.0723(7) 0.0634(7) 0.0174(5) 0.0289(6) 0.0133(6) O2 0.1084(11) 0.0826(8) 0.0780(9) 0.0215(7) 0.0208(7) 0.0420(8) C1 0.0571(8) 0.0825(10) 0.0523(8) 0.0241(7) 0.0236(7) 0.0118(7) C2 0.0841(12) 0.0858(12) 0.0643(10) 0.0164(9) 0.0343(9) -0.0026(9) C3 0.1087(19) 0.1243(19) 0.0727(13) 0.0176(12) 0.0330(12) -0.0381(15) C4 0.0638(14) 0.234(4) 0.1032(19) 0.078(2) 0.0241(13) -0.0165(19) C5 0.0663(13) 0.223(4) 0.137(2) 0.108(2) 0.0517(14) 0.0448(18) C6 0.0696(11) 0.1343(18) 0.0980(15) 0.0603(13) 0.0449(11) 0.0374(11) C7 0.0557(8) 0.0623(8) 0.0551(8) 0.0157(6) 0.0226(6) 0.0157(6) C8 0.0609(9) 0.0535(8) 0.0610(9) 0.0130(6) 0.0182(7) 0.0147(6) C9 0.0622(10) 0.0646(10) 0.0968(13) 0.0289(9) 0.0265(9) 0.0171(7) C10 0.0648(11) 0.0716(11) 0.1231(18) 0.0307(11) 0.0118(11) 0.0202(8) C11 0.1014(16) 0.0762(12) 0.0854(14) 0.0218(10) -0.0038(12) 0.0274(11) C12 0.1231(19) 0.0975(14) 0.0635(11) 0.0261(10) 0.0221(11) 0.0440(13) C13 0.0852(12) 0.0914(12) 0.0584(9) 0.0226(8) 0.0252(8) 0.0328(10) C14 0.0576(8) 0.0619(9) 0.0585(8) 0.0169(7) 0.0223(7) 0.0145(6) C15 0.0556(8) 0.0716(9) 0.0605(9) 0.0247(7) 0.0235(7) 0.0112(7) C16 0.0617(9) 0.0777(10) 0.0651(10) 0.0230(8) 0.0256(8) 0.0087(7) C17 0.0667(10) 0.1013(14) 0.0596(10) 0.0231(9) 0.0191(8) 0.0055(9) C18 0.0653(10) 0.1138(15) 0.0708(11) 0.0446(11) 0.0202(8) 0.0164(10) C19 0.0740(11) 0.0931(13) 0.0852(13) 0.0456(11) 0.0285(10) 0.0263(9) C20 0.0655(10) 0.0767(10) 0.0670(10) 0.0277(8) 0.0237(8) 0.0156(8) C21 0.0886(13) 0.0879(13) 0.1013(15) 0.0310(11) 0.0431(12) 0.0342(10) C22 0.1101(17) 0.1062(16) 0.1065(17) 0.0160(13) 0.0535(14) 0.0378(13) C23 0.1039(16) 0.0812(13) 0.0943(16) 0.0113(11) 0.0410(13) 0.0212(11) C24 0.1152(17) 0.0813(12) 0.0710(12) 0.0127(9) 0.0368(11) 0.0168(11) C25 0.0689(10) 0.0655(9) 0.0621(9) 0.0235(7) 0.0188(7) 0.0129(7) C26 0.0738(11) 0.0701(11) 0.0767(12) 0.0196(9) 0.0122(9) 0.0054(8) C27 0.0607(10) 0.0898(13) 0.1044(15) 0.0357(12) 0.0235(10) 0.0063(9) C28 0.0684(11) 0.0982(14) 0.0959(14) 0.0354(11) 0.0389(10) 0.0180(9) C29 0.0654(10) 0.0783(11) 0.0728(10) 0.0213(8) 0.0275(8) 0.0150(8) C30 0.0588(8) 0.0627(9) 0.0624(9) 0.0236(7) 0.0194(7) 0.0134(7) 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' 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 C25 O1 C24 118.55(14) . . ? C20 O2 C21 120.32(15) . . ? C2 C1 C6 119.27(17) . . ? C2 C1 C7 120.79(16) . . ? C6 C1 C7 119.92(17) . . ? C1 C2 C3 119.9(2) . . ? C4 C3 C2 120.0(3) . . ? C5 C4 C3 120.2(2) . . ? C4 C5 C6 121.0(3) . . ? C5 C6 C1 119.6(3) . . ? C8 C7 C1 115.90(13) . . ? C14 C7 C1 121.08(14) . . ? C14 C7 C8 122.96(14) . . ? C9 C8 C7 122.88(15) . . ? C9 C8 C13 117.74(16) . . ? C13 C8 C7 119.37(15) . . ? C8 C9 C10 120.4(2) . . ? C11 C10 C9 120.7(2) . . ? C12 C11 C10 119.8(2) . . ? C11 C12 C13 120.4(2) . . ? C12 C13 C8 120.87(19) . . ? C7 C14 C15 122.39(14) . . ? C7 C14 C30 123.64(14) . . ? C15 C14 C30 113.96(13) . . ? C16 C15 C14 122.38(15) . . ? C16 C15 C20 118.22(15) . . ? C20 C15 C14 119.33(14) . . ? C15 C16 C17 120.86(18) . . ? C18 C17 C16 119.85(18) . . ? C17 C18 C19 120.71(17) . . ? C18 C19 C20 119.45(19) . . ? O2 C20 C15 114.21(15) . . ? O2 C20 C19 124.84(17) . . ? C19 C20 C15 120.90(17) . . ? O2 C21 C22 108.66(19) . . ? C21 C22 C23 117.47(19) . . ? C22 C23 C24 117.9(2) . . ? O1 C24 C23 114.51(17) . . ? O1 C25 C26 123.68(16) . . ? O1 C25 C30 116.63(14) . . ? C26 C25 C30 119.65(16) . . ? C27 C26 C25 120.48(18) . . ? C26 C27 C28 120.97(17) . . ? C27 C28 C29 118.69(18) . . ? C30 C29 C28 121.92(17) . . ? C25 C30 C14 122.18(14) . . ? C29 C30 C14 119.52(14) . . ? C29 C30 C25 118.26(15) . . ? 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 O1 C24 1.440(2) . ? O1 C25 1.367(2) . ? O2 C20 1.365(2) . ? O2 C21 1.407(2) . ? C1 C2 1.380(3) . ? C1 C6 1.393(3) . ? C1 C7 1.496(2) . ? C2 C3 1.399(3) . ? C3 C4 1.375(5) . ? C4 C5 1.352(5) . ? C5 C6 1.390(4) . ? C7 C8 1.491(2) . ? C7 C14 1.342(2) . ? C8 C9 1.386(2) . ? C8 C13 1.389(2) . ? C9 C10 1.387(3) . ? C10 C11 1.363(4) . ? C11 C12 1.356(3) . ? C12 C13 1.387(3) . ? C14 C15 1.495(2) . ? C14 C30 1.500(2) . ? C15 C16 1.385(2) . ? C15 C20 1.394(2) . ? C16 C17 1.387(3) . ? C17 C18 1.363(3) . ? C18 C19 1.380(3) . ? C19 C20 1.382(3) . ? C21 C22 1.493(3) . ? C22 C23 1.515(4) . ? C23 C24 1.535(3) . ? C25 C26 1.395(2) . ? C25 C30 1.401(2) . ? C26 C27 1.366(3) . ? C27 C28 1.378(3) . ? C28 C29 1.387(3) . ? C29 C30 1.386(2) . ?