#------------------------------------------------------------------------------ #$Date: 2023-05-16 11:05:35 +0300 (Tue, 16 May 2023) $ #$Revision: 283803 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021740.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021740 loop_ _publ_author_name 'Shah, Harsh S.' 'Chaturvedi, Kaushalendra' 'Zeller, Matthias' 'Bates, Simon' 'Morris, Kenneth' _publ_section_title ; A threefold superstructure of the anti-epileptic drug phenytoin sodium as a mixed methanol solvate hydrate ; _journal_coeditor_code SK3736 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619010696 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Na (C15 H11 N2 O2) (C H4 O) (H2 O)0.36]' _chemical_formula_moiety 'C16 H15.72 N2 Na O3.36' _chemical_formula_sum 'C16 H15.72 N2 Na O3.36' _chemical_formula_weight 312.78 _chemical_name_systematic Poly[aquatris(\m~3~-4,4-diphenyl-2,5-dioxoimidazolidin-1-ido)trimethanoltrisodium(I)] _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 106.0770(12) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 15.9687(3) _cell_length_b 18.7065(4) _cell_length_c 15.8249(4) _cell_measurement_reflns_used 9888 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 80.0535 _cell_measurement_theta_min 2.8792 _cell_volume 4542.31(18) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015, 2018) and SHELXLE (H\"ubschle et al., 2011) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.942 _diffrn_measurement_device_type 'Bruker D8 Quest CMOS' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Triumph curved graphite crystal' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 30401 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 80.353 _diffrn_reflns_theta_min 2.880 _diffrn_source 'sealed tube X-ray source' _exptl_absorpt_coefficient_mu 1.045 _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_correction_T_min 0.6532 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.372 _exptl_crystal_description rod _exptl_crystal_F_000 1963 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.592 _refine_diff_density_min -0.426 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 892 _refine_ls_number_reflns 9389 _refine_ls_number_restraints 856 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0514 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+1.3413P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1462 _refine_ls_wR_factor_ref 0.1577 _reflns_number_gt 7343 _reflns_number_total 9389 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file sk3736sup1.cif _cod_data_source_block I _cod_depositor_comments ; 2023-05-16 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C48 H47.16 N6 Na3 O10.08' _cod_original_formula_weight 938.33 _cod_original_formula_moiety 'C48 H47.16 N6 Na3 O10.08' _cod_original_formula_iupac '[Na3 (C15 H11 N2 O2)3 (C H4 O)3 (H2 O)1.08]' _cod_original_formula_units_Z 4 _cod_original_cell_volume 4542.31(17) _cod_database_code 2021740 _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. ; _shelx_estimated_absorpt_t_min 0.810 _shelx_estimated_absorpt_t_max 0.876 _shelx_hkl_file ; -1 0 0 1450.77 38.0884 1 3 0 0 248.356 14.3108 1 5 0 0 2720.75 83.9276 1 6 0 0 737.914 37.2581 1 7 0 0 2438.61 86.7556 1 8 0 0 33.5642 10.5264 1 9 0 0 1022.08 57.2283 1 10 0 0 41.5346 3.23564 2 10 0 0 49.5799 14.2802 1 11 0 0 812.487 22.8250 2 11 0 0 883.300 59.3156 1 -11 0 0 831.593 22.7552 2 -12 0 0 2160.46 53.2965 2 12 0 0 2098.58 104.638 1 12 0 0 2203.36 53.6578 2 -13 0 0 723.394 20.5115 2 13 0 0 723.359 58.4204 1 13 0 0 710.257 20.8582 2 14 0 0 4.58387 8.66062 1 -14 0 0 11.5935 2.33364 2 14 0 0 7.40178 2.28126 2 15 0 0 417.927 13.7784 2 -15 0 0 403.901 12.9633 2 16 0 0 118.944 6.13234 2 -16 0 0 120.825 5.28818 2 -17 0 0 136.849 4.98339 2 17 0 0 178.107 9.50361 2 18 0 0 2.01816 1.33562 2 0 -1 0 0.14264 0.31199 1 0 -1 0 0.46521 0.39781 1 -1 -1 0 3.18697 1.29894 1 1 -1 0 4.06931 1.42460 1 -1 1 0 2.97750 1.24342 1 1 1 0 3.27274 1.45184 1 2 -1 0 20.5920 3.43216 1 2 1 0 19.1426 3.50715 1 3 -1 0 3.10489 2.40848 1 3 1 0 0.95913 1.86055 1 4 -1 0 174.561 13.5391 1 4 1 0 175.709 13.8080 1 5 -1 0 90.8180 10.7863 1 5 1 0 98.9109 11.4230 1 6 -1 0 98.1443 12.8015 1 6 1 0 99.8214 12.7558 1 7 -1 0 20.5907 8.74759 1 7 1 0 27.4310 8.83504 1 8 -1 0 253.379 24.5652 1 8 1 0 219.864 22.7639 1 9 -1 0 -2.0973 5.37829 1 9 1 0 -2.0609 3.02739 1 10 -1 0 24.2845 2.54265 2 10 -1 0 29.9998 10.8395 1 10 1 0 21.1385 9.91231 1 10 1 0 19.5342 2.38496 2 -10 1 0 19.3129 2.20050 2 11 -1 0 1.58534 1.27166 2 11 -1 0 1.64873 6.51587 1 11 1 0 0.94210 1.23432 2 11 1 0 6.47333 6.36564 1 -11 1 0 0.54227 0.91371 2 12 -1 0 75.4299 4.80914 2 -12 -1 0 74.2964 4.59146 2 12 -1 0 105.179 19.4367 1 -12 1 0 77.8247 4.63011 2 12 1 0 78.1599 4.72890 2 12 1 0 90.5134 17.5123 1 13 -1 0 23.2480 10.4693 1 13 -1 0 12.7648 2.62309 2 -13 -1 0 17.5323 2.75871 2 13 1 0 16.9695 7.78447 1 -13 1 0 12.3170 2.41232 2 13 1 0 11.8688 2.52135 2 14 -1 0 -5.7376 8.45251 1 -14 -1 0 2.08371 1.43824 2 14 -1 0 2.70967 1.80111 2 14 1 0 0.35867 1.61452 2 14 1 0 -2.4773 9.83470 1 -14 1 0 2.43346 1.54689 2 -15 -1 0 5.58752 1.98492 2 15 -1 0 4.51960 2.05090 2 15 1 0 4.94235 2.01942 2 -15 1 0 2.96080 1.40528 2 16 -1 0 55.1914 4.31731 2 -16 -1 0 58.4268 3.90732 2 16 1 0 61.6132 4.50201 2 -16 1 0 56.2716 3.69552 2 -17 -1 0 0.36422 0.94268 2 17 1 0 -1.5326 1.21425 2 18 -1 0 8.66220 1.70596 2 18 1 0 7.54032 1.58525 2 19 -1 0 0.09815 0.67471 2 19 1 0 -0.4149 0.69698 2 0 -2 0 70.2949 5.62214 1 0 2 0 65.6298 4.79433 1 0 2 0 67.0154 4.58199 1 -1 -2 0 34.3094 4.04083 1 1 -2 0 41.3478 4.07905 1 -1 2 0 36.3452 3.60373 1 -1 2 0 40.1014 4.82370 1 1 2 0 33.8281 3.88980 1 2 -2 0 1.70321 1.74498 1 2 2 0 -0.1827 1.60735 1 3 -2 0 68.1108 7.73527 1 3 2 0 68.2359 7.79642 1 4 -2 0 93.6479 10.2957 1 4 2 0 99.1992 10.4103 1 5 -2 0 20.2681 6.71986 1 5 2 0 19.9087 6.16244 1 6 -2 0 10.1571 5.60745 1 6 2 0 10.6611 4.86327 1 7 -2 0 44.2288 11.6752 1 7 2 0 58.8842 10.9839 1 8 -2 0 14.3827 7.37109 1 8 2 0 5.01719 4.17800 1 9 -2 0 56.1048 15.6846 1 9 2 0 57.5293 3.51368 2 9 2 0 60.0287 15.6569 1 10 -2 0 127.764 5.74904 2 10 -2 0 141.756 21.2814 1 10 2 0 132.106 5.78643 2 10 2 0 132.745 20.7087 1 -10 2 0 125.687 5.61953 2 11 -2 0 5.89513 4.90251 1 11 -2 0 8.87295 2.05075 2 -11 2 0 11.1615 1.97282 2 11 2 0 -0.3901 6.80320 1 11 2 0 10.2839 2.06942 2 12 -2 0 -1.5725 5.63449 1 12 -2 0 0.95629 1.41086 2 12 2 0 15.4679 8.00205 1 -12 2 0 1.56600 1.19348 2 12 2 0 0.32169 1.13562 2 -13 -2 0 89.7214 5.23695 2 13 -2 0 106.477 21.3194 1 13 -2 0 81.8413 5.28218 2 -13 2 0 89.4769 4.87464 2 13 2 0 58.0549 18.9425 1 13 2 0 81.3547 5.14050 2 14 -2 0 33.4151 15.2550 1 -14 -2 0 41.2329 3.75287 2 14 -2 0 45.4398 4.18223 2 -14 2 0 38.0447 3.35089 2 14 2 0 39.7655 15.6613 1 14 2 0 43.0790 4.07296 2 15 -2 0 17.9054 3.06485 2 -15 -2 0 18.7117 2.84789 2 15 2 0 17.8695 2.87799 2 -15 2 0 16.6131 2.31127 2 16 -2 0 164.997 7.35669 2 -16 -2 0 164.810 6.83213 2 16 2 0 159.077 7.08334 2 17 -2 0 6.09502 1.93008 2 -17 -2 0 5.63416 1.35553 2 18 -2 0 14.1646 2.02163 2 18 2 0 12.1998 1.70200 2 19 -2 0 2.38593 0.76846 2 0 -3 0 2.37839 1.57760 1 0 -3 0 -0.4388 1.16713 1 0 3 0 1.39944 1.34947 1 1 -3 0 3557.00 94.2965 1 1 3 0 3830.13 94.6196 1 -1 3 0 3734.37 93.2881 1 2 -3 0 625.956 24.3206 1 -2 3 0 610.419 23.1554 1 2 3 0 614.886 24.4506 1 3 -3 0 104.379 9.78124 1 3 3 0 114.413 10.3478 1 4 -3 0 99.3596 10.8389 1 4 3 0 110.108 11.2487 1 5 -3 0 1055.61 44.5567 1 5 3 0 1113.21 45.4616 1 6 -3 0 577.768 32.9890 1 6 3 0 551.009 32.3210 1 7 -3 0 68.0573 11.8581 1 7 3 0 77.0236 12.3253 1 8 -3 0 205.213 22.3459 1 8 3 0 236.711 23.5676 1 9 -3 0 93.1509 4.66596 2 9 -3 0 90.7141 18.6306 1 9 3 0 106.264 16.2853 1 9 3 0 95.8348 4.59334 2 10 -3 0 390.010 36.1094 1 10 -3 0 354.080 11.6359 2 -10 3 0 358.129 11.4320 2 10 3 0 373.743 34.8982 1 10 3 0 358.220 11.4614 2 11 -3 0 88.3966 18.2524 1 11 -3 0 112.328 5.60336 2 11 3 0 108.002 5.34287 2 11 3 0 96.8981 18.7683 1 -11 3 0 107.797 5.19505 2 12 -3 0 6.03015 2.00755 2 12 -3 0 14.0934 10.1852 1 12 3 0 8.71488 2.08773 2 -12 3 0 6.98974 1.68523 2 12 3 0 13.4525 9.16893 1 13 -3 0 79.8426 5.25166 2 13 -3 0 71.2232 21.5038 1 13 3 0 63.6942 19.3524 1 13 3 0 83.1042 5.07198 2 -13 3 0 81.2799 4.53125 2 -14 -3 0 204.133 8.38948 2 14 -3 0 185.973 29.6702 1 14 -3 0 211.746 8.94542 2 14 3 0 180.517 31.3233 1 14 3 0 208.445 8.50245 2 -14 3 0 196.854 7.60824 2 15 -3 0 15.0192 2.97508 2 -15 -3 0 14.5760 2.58019 2 -15 3 0 13.5060 1.93547 2 15 3 0 13.7334 2.54784 2 -16 -3 0 6.05191 1.96051 2 16 -3 0 5.75307 2.10885 2 16 3 0 6.11222 1.91854 2 -17 -3 0 19.0554 2.20523 2 17 3 0 15.6515 2.51468 2 18 -3 0 -2.0902 0.96665 2 -18 -3 0 1.23040 0.99674 2 18 3 0 0.39881 0.89544 2 19 -3 0 8.96036 1.17798 2 0 -4 0 237.595 13.5146 1 -1 -4 0 262.692 14.7567 1 1 -4 0 264.667 14.4902 1 1 4 0 258.493 13.9238 1 2 -4 0 33.5398 5.73882 1 -2 4 0 30.7576 4.69962 1 2 4 0 31.1505 5.31741 1 3 -4 0 14.3449 4.88372 1 -3 4 0 19.2284 4.93532 1 3 4 0 15.1249 4.89344 1 4 -4 0 802.059 35.4133 1 4 4 0 786.980 35.4002 1 5 -4 0 417.814 26.1728 1 5 4 0 405.208 25.6765 1 6 -4 0 17.6102 7.04182 1 6 4 0 10.6941 5.67768 1 7 -4 0 33.3790 10.6281 1 7 4 0 27.4051 9.46045 1 8 -4 0 25.6809 9.61341 1 8 4 0 21.7948 8.18732 1 9 -4 0 12.9255 2.08294 2 9 -4 0 8.08683 6.82553 1 9 4 0 13.1910 1.98229 2 9 4 0 7.41631 6.78977 1 10 -4 0 20.2625 10.3934 1 10 -4 0 31.6610 2.97029 2 10 4 0 28.1909 2.72246 2 10 4 0 15.4545 8.35978 1 -10 4 0 30.3705 2.73038 2 11 -4 0 94.9598 18.7040 1 11 -4 0 89.6260 5.05647 2 11 4 0 100.508 18.7835 1 -11 4 0 87.5183 4.56968 2 11 4 0 85.4066 4.80753 2 12 -4 0 37.2365 3.50292 2 12 -4 0 37.4148 13.5538 1 12 4 0 32.8063 3.19106 2 12 4 0 25.1076 10.3088 1 -12 4 0 33.2508 2.97415 2 13 -4 0 109.996 27.8314 1 13 -4 0 116.312 6.32378 2 -13 4 0 107.870 5.25374 2 13 4 0 102.889 5.72322 2 13 4 0 95.8403 19.3445 1 14 -4 0 22.7652 16.9308 1 14 -4 0 11.7102 3.06618 2 -14 -4 0 16.3296 3.87328 2 14 4 0 11.0012 2.82889 2 14 4 0 -4.7498 11.8474 1 -15 -4 0 7.41038 2.15938 2 15 -4 0 5.60899 2.22659 2 15 4 0 7.69664 2.13670 2 -15 4 0 4.20265 1.30424 2 16 -4 0 3.07612 1.84854 2 -16 -4 0 1.42769 1.57125 2 16 4 0 0.71574 1.43840 2 -17 -4 0 1.50589 1.31398 2 17 -4 0 2.31558 1.59005 2 17 4 0 1.39914 1.20876 2 18 -4 0 7.54074 1.60937 2 -18 -4 0 8.16745 1.02430 2 18 4 0 10.3862 1.59217 2 19 -4 0 3.60255 0.96997 2 0 -5 0 -0.6264 1.60817 1 0 5 0 0.59371 1.44418 1 1 -5 0 28.3240 5.55090 1 -1 -5 0 30.0366 5.57290 1 1 5 0 20.8041 5.12097 1 -1 5 0 28.6212 4.36830 1 2 -5 0 6.19818 3.59417 1 -2 5 0 3.63425 2.08965 1 2 5 0 -0.1233 1.75992 1 3 -5 0 109.035 11.4035 1 -3 5 0 102.585 9.87664 1 3 5 0 100.233 10.6864 1 4 -5 0 29.9171 7.62148 1 4 5 0 33.7003 6.95154 1 -4 5 0 42.9373 6.69281 1 5 -5 0 57.7802 10.0533 1 -5 5 0 57.8288 8.80993 1 6 -5 0 118.954 15.4661 1 6 5 0 125.173 14.9604 1 7 -5 0 17.6237 8.14327 1 7 5 0 19.0020 7.77313 1 8 5 0 21.3459 9.24095 1 9 -5 0 3.92318 3.80720 1 9 5 0 3.59707 1.28614 2 10 -5 0 55.0357 16.7369 1 10 -5 0 57.7182 3.86822 2 10 5 0 56.3634 3.63541 2 -10 5 0 57.7808 3.63128 2 10 5 0 62.0758 12.5098 1 11 -5 0 24.6095 12.4610 1 11 5 0 20.0494 11.0925 1 -11 5 0 28.3546 2.65231 2 -11 5 0 9.49248 8.84922 1 12 -5 0 6.25461 10.2920 1 12 -5 0 4.55768 1.83678 2 -12 5 0 7.04531 1.68987 2 12 5 0 2.76964 7.42380 1 -12 5 0 9.45025 15.8565 1 12 5 0 5.37034 1.82131 2 13 -5 0 170.704 7.94274 2 13 -5 0 189.165 28.4953 1 -13 5 0 167.097 6.61863 2 13 5 0 177.134 7.51101 2 13 5 0 160.724 24.6860 1 14 -5 0 11.5200 16.7263 1 14 -5 0 16.5899 3.04187 2 -14 5 0 10.2321 1.65900 2 14 5 0 17.2799 2.76739 2 14 5 0 33.8971 15.8366 1 -15 -5 0 2.55414 1.77406 2 15 -5 0 2.94965 1.97434 2 15 5 0 4.18892 1.77273 2 16 -5 0 9.01798 2.26429 2 -16 -5 0 9.08636 2.07507 2 16 5 0 9.16908 2.04753 2 17 -5 0 4.02953 1.67400 2 -17 -5 0 3.44935 1.44692 2 17 5 0 1.31919 1.11608 2 -18 -5 0 0.87700 0.69167 2 18 -5 0 1.06591 1.11254 2 18 5 0 2.75968 1.27335 2 19 -5 0 -0.4583 0.65273 2 0 -6 0 4905.87 130.817 1 0 6 0 4875.10 127.019 1 -1 -6 0 3808.90 104.555 1 1 -6 0 3640.89 103.658 1 1 6 0 3624.56 100.457 1 -1 6 0 3697.96 99.7553 1 2 -6 0 37.1359 7.14700 1 -2 6 0 42.1472 6.21984 1 2 6 0 41.9250 6.47229 1 3 -6 0 455.157 26.2211 1 -3 6 0 465.146 23.9158 1 3 6 0 461.110 25.3276 1 4 -6 0 1171.36 57.6485 1 4 6 0 1270.18 50.3020 1 -4 6 0 1256.78 47.4291 1 5 -6 0 60.9129 10.6630 1 5 6 0 47.8979 8.74314 1 -5 6 0 49.9834 7.91981 1 6 -6 0 558.910 35.5640 1 -6 6 0 562.640 32.7393 1 6 6 0 531.342 33.7641 1 7 -6 0 437.200 33.3642 1 -7 6 0 465.275 31.2318 1 7 6 0 413.917 31.1067 1 8 6 0 6.23407 1.28848 2 -8 6 0 7.13523 5.74132 1 8 6 0 4.96170 3.76664 1 9 -6 0 25.8006 10.4347 1 9 -6 0 22.1662 2.56671 2 9 6 0 25.3905 2.38473 2 -9 6 0 28.9024 11.0150 1 9 6 0 20.8543 9.18228 1 -9 6 0 30.2746 2.75058 2 10 -6 0 1036.31 64.9822 1 10 -6 0 1028.96 27.4684 2 -10 6 0 998.006 26.4387 2 10 6 0 1027.51 62.6453 1 10 6 0 1038.60 26.8900 2 -10 6 0 1016.66 59.1654 1 11 -6 0 70.3415 4.61978 2 11 -6 0 80.4654 21.2452 1 11 6 0 71.6791 4.22812 2 -11 6 0 62.9278 3.72015 2 -11 6 0 37.0296 16.5161 1 11 6 0 95.5610 15.7186 1 12 -6 0 195.540 29.5086 1 12 -6 0 198.788 8.40345 2 -12 6 0 186.405 6.96136 2 12 6 0 196.911 7.90204 2 13 -6 0 148.197 24.4851 1 13 -6 0 140.502 7.05288 2 -13 6 0 118.733 5.16703 2 13 6 0 157.586 6.77521 2 13 6 0 134.662 24.4010 1 14 -6 0 19.8458 16.7948 1 14 -6 0 18.2700 3.11023 2 14 6 0 19.5222 2.81258 2 15 -6 0 94.1223 5.59519 2 -15 -6 0 93.7196 5.24917 2 15 6 0 89.6374 4.82646 2 -16 -6 0 44.8197 3.46206 2 16 -6 0 44.7128 3.71140 2 16 6 0 50.5451 4.92415 2 -17 -6 0 30.2304 2.59709 2 17 -6 0 31.5223 2.92140 2 17 6 0 26.0537 1.86635 2 18 -6 0 31.9873 2.35006 2 -18 -6 0 20.6564 1.68527 2 0 -7 0 0.38021 2.03471 1 0 7 0 1.11861 1.92795 1 -1 -7 0 22.5159 6.58525 1 1 -7 0 31.7612 6.57757 1 1 7 0 28.1507 5.41599 1 -1 7 0 27.7556 5.19745 1 2 -7 0 3.29508 3.09500 1 -2 7 0 3.90818 1.98645 1 2 7 0 3.88549 2.88682 1 3 -7 0 -3.2488 2.06429 1 -3 7 0 -1.2097 2.62059 1 3 7 0 3.98745 2.97798 1 4 -7 0 61.5417 10.5696 1 -4 7 0 41.3350 7.34383 1 4 7 0 44.2535 8.28492 1 5 -7 0 285.176 24.3045 1 -5 7 0 272.367 20.8652 1 5 7 0 266.881 22.3156 1 6 -7 0 38.9252 11.1773 1 -6 7 0 42.3404 7.61532 1 6 7 0 45.5020 11.1864 1 7 -7 0 43.0481 15.6582 1 7 7 0 41.7639 11.4686 1 8 -7 0 20.2698 8.78644 1 8 -7 0 22.4840 2.31588 2 8 7 0 22.2584 2.08729 2 8 7 0 6.64644 6.37101 1 -8 7 0 19.6463 7.08725 1 9 -7 0 35.8108 12.7095 1 9 -7 0 28.2837 2.79968 2 -9 7 0 31.9516 2.78066 2 9 7 0 29.4412 2.59191 2 9 7 0 21.5048 11.7627 1 -9 7 0 40.7261 11.2977 1 10 -7 0 19.8035 8.02391 1 10 -7 0 1.29731 1.00710 2 -10 7 0 0.83038 1.13700 2 -10 7 0 -0.3916 1.29758 4 10 7 0 0.35914 1.06232 2 -10 7 0 9.01700 11.5141 1 10 7 0 -5.7069 5.53148 1 11 -7 0 -2.2873 5.06126 1 11 -7 0 1.97976 1.50273 2 -11 7 0 -0.3876 1.23337 2 11 7 0 5.67378 5.78908 1 11 7 0 2.33344 1.46564 2 12 -7 0 0.79930 1.57490 2 12 -7 0 -3.5537 8.04855 1 12 7 0 1.22079 1.35418 2 12 7 0 -2.8323 9.18407 1 13 -7 0 112.997 6.36688 2 13 -7 0 127.360 25.9109 1 13 7 0 130.128 26.7750 1 13 7 0 119.504 5.77513 2 14 -7 0 1.28203 1.69980 2 14 7 0 1.59431 1.37468 2 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37.8150 2.16677 5 1 -1 18 3.19280 0.92540 5 -12 2 18 2.07118 1.09058 5 -11 -2 18 15.5733 1.60301 5 -11 2 18 12.5741 1.97818 5 -10 -2 18 7.27958 1.54606 5 -10 2 18 7.54716 1.76950 5 -9 -2 18 59.2043 3.60593 5 -9 2 18 57.8305 3.74092 5 -8 -2 18 0.72448 1.35284 5 -8 2 18 2.11172 1.39672 5 8 2 -18 4.04486 1.39719 2 -7 -2 18 0.64492 1.38474 5 -7 2 18 -0.2203 1.37223 5 7 2 -18 0.69602 0.96884 2 -6 -2 18 -0.1328 1.38489 5 6 2 -18 -1.5534 0.74101 2 -6 2 18 0.47574 1.36547 5 -5 -2 18 3.99887 1.75809 5 -5 2 18 3.26038 1.63024 5 5 2 -18 4.74141 1.07314 2 -4 -2 18 14.3644 2.39686 5 4 2 -18 14.3098 1.77577 2 -4 2 18 13.5726 2.22001 5 -3 -2 18 1.16638 1.36815 5 3 2 -18 14.8731 2.34802 2 -3 2 18 1.90491 1.39120 5 -2 -2 18 6.10475 1.72556 5 -2 2 18 4.95564 1.51191 5 2 2 -18 5.46562 1.22034 2 -1 -2 18 0.12756 1.00884 5 -1 2 18 0.24646 0.86856 5 1 2 -18 1.12392 0.90611 2 0 -2 18 24.9799 3.12570 5 0 2 18 17.0311 1.58915 5 0 2 -18 20.9137 1.81996 2 1 -2 18 0.34367 0.62753 5 -1 2 -18 -0.5364 0.82705 2 -12 3 18 0.25072 0.99614 5 -11 -3 18 8.00485 1.37792 5 -11 3 18 7.36626 1.45582 5 -10 -3 18 9.65817 1.98027 5 -10 3 18 8.32200 1.76598 5 -9 -3 18 1.00134 1.25471 5 -9 3 18 0.09720 1.27818 5 9 3 -18 1.22375 1.17835 2 -8 -3 18 7.48383 1.88277 5 -8 3 18 9.83062 2.02169 5 8 3 -18 10.3584 1.33689 2 -7 -3 18 80.8702 4.45132 5 -7 3 18 78.6371 4.40528 5 7 3 -18 80.1511 3.56006 2 -6 -3 18 25.7049 2.91977 5 -6 3 18 29.9753 2.91364 5 -5 -3 18 4.42788 1.67512 5 5 3 -18 1.79210 1.42000 2 -5 3 18 1.98316 1.50759 5 -4 -3 18 1.03016 1.38465 5 4 3 -18 2.03487 1.17828 2 -4 3 18 1.00184 1.37391 5 -3 -3 18 64.4623 3.94575 5 3 3 -18 55.4350 3.62506 2 -3 3 18 66.5002 3.71583 5 -2 -3 18 46.2229 3.24587 5 -2 3 18 44.9824 2.94641 5 2 3 -18 61.9623 4.20942 2 -1 -3 18 -0.4855 1.15886 5 1 3 -18 1.93021 0.95159 2 -1 3 18 0.36523 1.35461 5 0 3 -18 17.1296 1.72386 2 1 -3 18 2.04887 1.13684 5 -1 3 -18 1.78096 0.84026 2 -2 3 -18 2.99529 1.16779 2 -12 4 18 0.37416 0.91707 5 -11 4 18 2.46767 1.21231 5 -10 -4 18 13.9404 1.72338 5 10 4 -18 17.2403 2.05840 2 -10 4 18 11.6219 1.97116 5 -9 -4 18 5.53712 1.59358 5 -9 4 18 7.34040 1.73828 5 9 4 -18 5.95906 1.15135 2 -8 -4 18 24.0800 2.50411 5 8 4 -18 14.7797 1.71931 2 -8 4 18 15.3408 2.28486 5 -7 -4 18 1.74012 1.37583 5 7 4 -18 0.22530 1.26971 2 -7 4 18 0.52970 1.43221 5 -6 -4 18 45.8306 3.42341 5 6 4 -18 37.7925 3.25925 2 -6 4 18 41.0860 3.20263 5 -5 -4 18 0.32344 1.38157 5 -5 4 18 1.18081 1.19103 5 5 4 -18 -0.1975 1.24569 2 -4 -4 18 5.07718 1.75069 5 4 4 -18 5.44107 1.27810 2 -4 4 18 5.16603 1.57673 5 -3 -4 18 26.2567 2.80063 5 3 4 -18 20.4444 2.09736 2 -3 4 18 21.2899 2.25772 5 -2 -4 18 1.72124 1.29298 5 -2 4 18 -1.9253 0.81649 5 2 4 -18 0.34844 1.55875 2 -1 -4 18 0.60755 1.16305 5 1 4 -18 -0.8011 0.81190 2 -1 4 18 -0.2492 0.73971 5 0 -4 18 16.7872 2.00510 5 0 4 -18 14.3280 1.57252 2 1 -4 18 0.43719 0.70409 5 -1 4 -18 -0.8965 0.76792 2 -2 4 -18 1.37367 0.83095 2 -12 5 18 17.7765 1.81159 5 -11 5 18 8.92614 1.41441 5 -10 -5 18 11.9874 1.53030 5 10 5 -18 5.90643 1.25587 2 -10 5 18 11.4708 1.88500 5 -9 -5 18 3.08140 1.40257 5 -9 5 18 2.18794 1.45136 5 9 5 -18 1.04074 0.82765 2 -8 -5 18 22.1932 2.31512 5 -8 5 18 19.1458 2.36548 5 8 5 -18 18.2445 1.76322 2 -7 -5 18 21.2607 2.48032 5 7 5 -18 15.8365 2.36996 2 -7 5 18 24.2187 2.60857 5 -6 -5 18 37.6625 3.12751 5 -6 5 18 35.8722 2.99502 5 6 5 -18 30.9973 2.65197 2 -5 -5 18 37.0140 3.22263 5 5 5 -18 32.7345 2.54174 2 -5 5 18 35.2524 2.95585 5 -4 -5 18 18.8072 2.56701 5 -4 5 18 22.3888 2.29730 5 4 5 -18 18.9542 2.08343 2 -3 -5 18 4.88950 1.60996 5 3 5 -18 3.49713 1.26077 2 -3 5 18 5.95829 1.42345 5 -2 -5 18 0.51249 1.13251 5 -2 5 18 0.87387 1.44880 5 2 5 -18 1.90469 1.51652 2 -1 -5 18 15.6655 2.01474 5 -1 5 18 9.04967 1.27976 5 1 5 -18 13.4611 2.20281 2 0 -5 18 1.62807 0.92045 5 0 5 -18 1.13436 0.88577 2 -1 5 -18 26.6045 1.91101 2 -2 5 -18 9.48146 1.34364 2 -11 6 18 5.16756 1.10127 5 -10 6 18 73.8608 3.85472 5 10 6 -18 78.6867 3.80029 2 -9 -6 18 15.0728 1.74544 5 9 6 -18 16.6215 1.58078 2 -9 6 18 15.9813 2.12838 5 -8 -6 18 92.8926 4.17740 5 -8 6 18 89.6379 4.37427 5 8 6 -18 89.9232 3.80409 2 -7 -6 18 3.55078 1.51373 5 7 6 -18 4.91683 1.44119 2 -7 6 18 2.44580 1.33764 5 -6 -6 18 81.2740 4.06954 5 6 6 -18 55.4680 3.48352 2 -6 6 18 69.6369 3.89627 5 -5 -6 18 20.1922 2.45698 5 5 6 -18 19.0265 1.96732 2 -5 6 18 17.1622 2.16051 5 -4 -6 18 18.8866 2.45144 5 -4 6 18 16.6924 2.15247 5 4 6 -18 18.6774 2.04230 2 -3 -6 18 23.9177 2.36812 5 -3 6 18 13.7104 1.94910 5 3 6 -18 21.1405 2.01464 2 -2 -6 18 43.0684 2.93148 5 2 6 -18 44.2898 3.66796 2 -2 6 18 39.0203 2.21032 5 -1 -6 18 1.50767 1.10306 5 1 6 -18 0.16013 0.91514 2 0 -6 18 1.42086 0.79805 5 0 6 -18 1.48156 0.84709 2 -1 6 -18 23.4923 1.69585 2 -2 6 -18 28.6949 1.98085 2 -11 7 18 9.44297 1.68493 5 -10 7 18 3.60627 1.18517 5 10 7 -18 3.15952 0.83875 2 -9 -7 18 1.92484 1.02918 5 9 7 -18 1.79060 0.82660 2 -8 -7 18 4.68537 1.14137 5 -8 7 18 4.79346 1.42306 5 8 7 -18 5.05878 1.09843 2 -7 -7 18 23.6152 2.31625 5 7 7 -18 20.6682 2.00574 2 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-3 -8 18 15.7450 2.43574 5 3 8 -18 13.8275 1.67816 2 -3 8 18 7.78380 1.05696 5 -2 -8 18 0.51562 0.96075 5 2 8 -18 -0.5418 0.87382 2 -1 -8 18 1.33216 0.77840 5 1 8 -18 0.23137 0.75216 2 0 -8 18 11.2249 1.38781 5 0 8 -18 10.6186 1.29213 2 8 9 -18 11.3286 1.36686 2 -8 9 18 12.4465 1.51665 5 -7 -9 18 36.1095 2.19379 5 7 9 -18 47.2233 2.29943 2 -6 -9 18 4.05922 1.09437 5 6 9 -18 4.68272 1.08154 2 -6 9 18 3.86676 0.99671 5 -5 -9 18 293.301 8.63477 5 5 9 -18 300.498 8.51776 2 -4 -9 18 33.4653 2.34341 5 4 9 -18 29.7277 1.99421 2 3 9 -18 50.3816 2.56309 2 -2 -9 18 41.0527 2.31501 5 2 9 -18 39.1131 2.23051 2 -1 -9 18 27.9507 1.95763 5 8 10 -18 0.26974 0.48327 2 7 10 -18 0.43638 0.66648 2 -6 -10 18 11.6932 1.37018 5 6 10 -18 11.8836 1.25816 2 -5 -10 18 11.2721 1.40164 5 5 10 -18 10.5496 1.28596 2 -4 -10 18 17.4760 1.57930 5 4 10 -18 14.1386 1.34584 2 -3 -10 18 4.80158 0.95480 5 3 10 -18 4.58225 0.81864 2 -2 -10 18 5.63061 1.00424 5 2 10 -18 4.07241 0.88167 2 -10 0 19 0.38533 0.76469 5 -9 0 19 -0.1779 0.91181 5 -8 0 19 0.13958 1.06279 5 -7 0 19 0.57918 1.10978 5 -6 0 19 1.50537 1.15450 5 -5 0 19 -0.9775 1.00684 5 -4 0 19 0.11202 1.02551 5 -3 0 19 0.67036 0.99334 5 -2 0 19 -0.6496 0.68061 5 -1 0 19 0.47196 1.01846 5 -10 -1 19 3.41674 1.00055 5 -10 1 19 0.21349 0.81131 5 -9 -1 19 8.86622 1.39778 5 -9 1 19 8.83403 1.76999 5 -8 -1 19 0.78937 1.08458 5 -8 1 19 1.00697 1.19016 5 -7 -1 19 7.91957 1.61419 5 -7 1 19 6.16556 1.47481 5 -6 -1 19 7.21774 1.64832 5 -6 1 19 5.93182 1.45407 5 -5 -1 19 25.0750 2.38247 5 -5 1 19 19.5973 2.18004 5 -4 -1 19 1.00431 1.06248 5 -4 1 19 1.57703 1.06750 5 -3 -1 19 8.82847 1.86105 5 -3 1 19 7.41674 1.63319 5 -2 -1 19 0.16321 0.73919 5 -2 1 19 0.50728 0.77307 5 -1 -1 19 -0.6308 0.80130 5 -10 -2 19 47.6321 2.63645 5 -10 2 19 46.9352 2.56749 5 -9 -2 19 9.68533 1.37797 5 -9 2 19 6.52028 1.59599 5 -8 -2 19 -0.2021 1.51630 5 -8 2 19 1.05695 1.07204 5 -7 -2 19 1.01087 1.19563 5 -7 2 19 1.77478 1.24904 5 -6 -2 19 8.14769 1.71256 5 -6 2 19 9.27688 1.74684 5 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1.06534 5 -4 -4 19 -1.2670 1.18133 5 -4 4 19 -0.8377 0.74737 5 -3 -4 19 17.2093 1.83048 5 -3 4 19 12.7691 1.46934 5 -2 -4 19 32.6386 2.07093 5 -1 -4 19 5.84847 0.99169 5 -10 5 19 2.45628 1.19237 5 -9 -5 19 7.48059 1.20660 5 -9 5 19 6.76898 1.17403 5 -8 -5 19 32.8905 2.13581 5 -8 5 19 41.3031 2.53054 5 -7 -5 19 -1.0529 0.79992 5 -7 5 19 -0.2967 0.84078 5 -6 -5 19 3.27112 1.33254 5 -6 5 19 4.62949 1.18784 5 -5 -5 19 27.5056 2.26056 5 -5 5 19 24.6330 1.89150 5 -4 -5 19 21.2793 2.02029 5 -4 5 19 17.4865 1.63063 5 -3 -5 19 1.96119 0.96992 5 -3 5 19 2.37799 0.71123 5 -2 -5 19 -0.7741 0.74225 5 -9 6 19 20.8651 1.94907 5 -8 -6 19 12.1949 1.61179 5 -8 6 19 15.9112 1.54388 5 -7 6 19 23.0695 1.79115 5 -6 -6 19 78.8928 3.48215 5 -6 6 19 74.4468 3.25323 5 -5 -6 19 1.12121 0.90623 5 5 6 -19 1.68308 0.74559 2 -5 6 19 1.26663 0.80709 5 4 6 -19 100.464 3.95728 2 -3 -6 19 1.08618 0.74922 5 -2 -6 19 37.1916 2.40631 5 -8 7 19 1.24044 0.64917 5 -7 -7 19 -0.0909 0.62463 5 -7 7 19 0.91720 0.90147 5 -6 -7 19 3.21011 0.90246 5 -6 7 19 4.69593 0.97725 5 -5 -7 19 1.43501 0.77176 5 -5 7 19 -0.6441 0.74727 5 -4 -7 19 0.34465 0.72815 5 -3 -7 19 1.59928 0.71911 5 -5 -8 19 0.14970 0.63508 5 -4 -8 19 3.46337 0.83689 5 -8 0 20 7.16051 1.15761 5 -7 0 20 48.8690 2.77149 5 -6 0 20 3.09271 0.82624 5 -5 0 20 -0.6347 0.55524 5 -8 -1 20 0.74452 0.67826 5 -8 1 20 0.66246 0.76097 5 -7 -1 20 0.02127 0.69851 5 -7 1 20 0.04443 0.83544 5 -6 -1 20 0.24936 0.71089 5 -6 1 20 0.06232 0.62820 5 -5 -1 20 0.95245 0.74616 5 -5 1 20 1.93192 0.67916 5 -7 -2 20 1.11434 0.87744 5 -7 2 20 0.53063 0.93360 5 -6 -2 20 4.24945 0.94366 5 -6 2 20 3.19604 0.80149 5 -5 -2 20 1.00320 0.73631 5 -5 2 20 -0.4975 0.58812 5 -4 -2 20 26.0212 1.79368 5 -7 -3 20 7.78486 1.12002 5 -7 3 20 9.30755 1.27733 5 -6 -3 20 3.53569 0.84572 5 -6 3 20 1.25996 0.83190 5 -5 -3 20 13.1398 1.41879 5 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_correction_T_min 0.6532 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54184 15.957 18.713 15.821 89.983 106.039 90.016 ) ; _shelx_hkl_checksum 57162 _shelx_res_file ; TITL PhenytoinSodium_0m in P2(1)/c PhenytoinSodium_0m.res created by SHELXL-2018/3 at 10:21:08 on 27-Jul-2018 CELL 1.54178 15.96870 18.70650 15.82490 90.0000 106.0770 90.0000 ZERR 4.00 0.00030 0.00040 0.00040 0.0000 0.0012 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O NA UNIT 192 188.644 24 40.3222 12 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.130 SIZE 0.21 0.15 0.13 L.S. 24 BOND $H ACTA CONF FMAP 2 PLAN 60 REM DAMP 200 REM TWIN 0 0 1 0 -1 0 1 0 0 DFIX 0.88 N2A H2A N2B H2B N2C H2C EADP Na1A Na1D EADP Na1B Na1E Na1F EADP Na1C Na1G ISOR 0.01 $Na DFIX 0.84 O3A H3A O3B H3B O3C H3C O3D H3D O3E H3E O3F H3F O3G H3G DFIX 0.84 O4B H4A O4B H4B O4D H4C O4D H4D O4G H4E O4G H4F DFIX 1.36 H4A H4B REM DFIX 1.36 H4C H4D H4E H4F DFIX 1.90 H3A C16A H3B C16B H3C C16C H3D C16D H3E C16E H3F C16F = H3G C16G SIMU 0.01 0.01 Na1A > C16D SIMU 0.01 0.01 Na1B > C16F SIMU 0.01 0.01 Na1C > C16G BIND Na1G O4G EADP C4A C4D EADP C4B C4E EADP C4C C4F SADI C3A C4A C3A C4D C3B C4B C3B C4E C3C C4C C3C C4F FLAT C3C C4F C5F C9F SIMU 0.01 C4A > C9D SIMU 0.01 C4B > C9E SIMU 0.01 C4C > C9F REM EQIV $1 -x, 1/2+y, 1/2-z REM DFIX 2.0 H4B O3C_$1 SUMP 1.0 0 1.0 2 1.0 5 SUMP 1.0 0 1.0 3 1.0 4 1.0 5 DFIX -2.6 Na1D H4D REM BASF 0.00029 WGHT 0.089900 1.341300 FVAR 0.34749 0.91947 0.52485 0.39458 0.08056 0.08061 O1A 4 -0.221853 0.847301 0.311940 11.00000 0.04004 0.01355 = 0.03700 0.00119 0.01525 0.00115 O2A 4 -0.086199 1.042578 0.241942 11.00000 0.02436 0.02503 = 0.04125 -0.00072 0.01906 -0.00247 PART 1 21 NA1A 5 -0.043530 0.831948 0.295686 21.00000 0.02187 0.01892 = 0.03183 0.00158 0.01146 0.00178 O3A 4 0.037577 0.858948 0.441445 21.00000 0.04188 0.04046 = 0.03223 0.00259 0.01079 0.00936 H3A 2 0.019958 0.868340 0.487192 21.00000 -1.50000 C16A 1 0.104134 0.806136 0.464917 21.00000 0.04891 0.04991 = 0.04023 0.00110 -0.00078 0.01784 AFIX 137 H16A 2 0.078148 0.759918 0.472327 21.00000 -1.50000 H16B 2 0.146498 0.819775 0.520204 21.00000 -1.50000 H16C 2 0.133592 0.802346 0.418385 21.00000 -1.50000 AFIX 0 PART 3 -21 SAME Na1A > C16A NA1D 5 -0.047969 0.828059 0.263887 -21.00000 0.02187 0.01892 = 0.03183 0.00158 0.01146 0.00178 O3D 4 0.015859 0.805830 0.423769 -21.00000 0.06258 0.05081 = 0.05439 -0.00301 -0.00147 0.00399 H3D 2 -0.010699 0.801256 0.462504 -21.00000 -1.50000 C16D 1 0.073785 0.749209 0.423980 -21.00000 0.06694 0.05990 = 0.06008 0.00201 -0.00306 0.00973 AFIX 137 H16J 2 0.041540 0.703992 0.414210 -21.00000 -1.50000 H16K 2 0.118176 0.747608 0.480868 -21.00000 -1.50000 H16L 2 0.102024 0.756551 0.377008 -21.00000 -1.50000 AFIX 0 O4D 4 -0.084966 0.822148 0.100159 -21.00000 0.07106 0.04599 = 0.03872 0.00509 -0.00154 -0.00737 AFIX 3 H4C 2 -0.059179 0.800237 0.068339 -21.00000 -1.50000 H4D 2 -0.135695 0.810372 0.100506 -21.00000 -1.50000 AFIX 0 PART 0 N1A 3 -0.136388 0.931756 0.271515 11.00000 0.02165 0.01776 = 0.03077 -0.00177 0.00945 0.00349 N2A 3 -0.214424 1.031159 0.279176 11.00000 0.02430 0.01089 = 0.03367 0.00086 0.01884 0.00052 H2A 2 -0.220587 1.076863 0.287266 11.00000 -1.20000 C1A 1 -0.206020 0.910034 0.296049 11.00000 0.02406 0.01406 = 0.02112 -0.00055 0.00692 0.00337 C2A 1 -0.141660 1.004555 0.262868 11.00000 0.02089 0.01951 = 0.02360 -0.00053 0.00944 0.00016 C3A 1 -0.265960 0.974559 0.302031 11.00000 0.02290 0.01183 = 0.02216 0.00064 0.01156 -0.00001 PART 1 21 C4A 1 -0.278639 0.982298 0.394491 21.00000 0.02187 0.01760 = 0.02149 -0.00184 0.01002 -0.00209 C5A 1 -0.274947 1.049872 0.432945 21.00000 0.02726 0.01980 = 0.02366 -0.00014 0.01059 0.00180 AFIX 43 H5A 2 -0.261869 1.090600 0.403056 21.00000 -1.20000 AFIX 0 C6A 1 -0.290386 1.057867 0.515113 21.00000 0.03684 0.02583 = 0.02629 -0.00505 0.01151 0.00339 AFIX 43 H6A 2 -0.287564 1.103961 0.540952 21.00000 -1.20000 AFIX 0 C7A 1 -0.309773 0.998887 0.558998 21.00000 0.03339 0.03682 = 0.02372 -0.00119 0.01376 -0.00134 AFIX 43 H7A 2 -0.319212 1.004226 0.615354 21.00000 -1.20000 AFIX 0 C8A 1 -0.315279 0.932681 0.520645 21.00000 0.04727 0.03197 = 0.02776 0.00037 0.01988 -0.01018 AFIX 43 H8A 2 -0.329883 0.892240 0.550001 21.00000 -1.20000 AFIX 0 C9A 1 -0.299534 0.924356 0.438644 21.00000 0.04741 0.02359 = 0.02695 -0.00200 0.01812 -0.01023 AFIX 43 H9A 2 -0.303268 0.878158 0.412933 21.00000 -1.20000 AFIX 0 PART 2 -21 SAME C4A > C9A C4D 1 -0.270993 0.992319 0.396268 -21.00000 0.02187 0.01760 = 0.02149 -0.00184 0.01002 -0.00209 C5D 1 -0.213780 1.039629 0.452517 -21.00000 0.03609 0.02542 = 0.02665 -0.00226 0.00901 -0.00149 AFIX 43 H5D 2 -0.174446 1.067782 0.431232 -21.00000 -1.20000 AFIX 0 C6D 1 -0.215011 1.045110 0.540405 -21.00000 0.04204 0.03362 = 0.03466 -0.00374 0.01067 0.00026 AFIX 43 H6D 2 -0.180221 1.080512 0.576858 -21.00000 -1.20000 AFIX 0 C7D 1 -0.265991 0.999932 0.575741 -21.00000 0.04157 0.03404 = 0.02910 -0.00414 0.01304 -0.00017 AFIX 43 H7D 2 -0.265542 1.003700 0.635732 -21.00000 -1.20000 AFIX 0 C8D 1 -0.316491 0.950227 0.522118 -21.00000 0.03702 0.03031 = 0.02562 0.00073 0.02237 -0.00267 AFIX 43 H8D 2 -0.353332 0.919887 0.544095 -21.00000 -1.20000 AFIX 0 C9D 1 -0.314133 0.943761 0.433927 -21.00000 0.03515 0.02451 = 0.02822 -0.00577 0.01196 -0.00278 AFIX 43 H9D 2 -0.343208 0.904726 0.399728 -21.00000 -1.20000 AFIX 0 PART 0 C10A 1 -0.355858 0.967431 0.234687 11.00000 0.02274 0.02267 = 0.02095 -0.00133 0.01243 0.00249 C11A 1 -0.391193 1.023817 0.178656 11.00000 0.03538 0.03041 = 0.02535 0.00466 0.00924 0.00755 AFIX 43 H11A 2 -0.359040 1.066888 0.181342 11.00000 -1.20000 AFIX 0 C12A 1 -0.473502 1.017646 0.118512 11.00000 0.03803 0.05197 = 0.02707 0.00301 0.00570 0.01574 AFIX 43 H12A 2 -0.496883 1.056455 0.080589 11.00000 -1.20000 AFIX 0 C13A 1 -0.520920 0.955426 0.114002 11.00000 0.02768 0.06490 = 0.02941 -0.01029 0.00532 0.00666 AFIX 43 H13A 2 -0.576675 0.951192 0.072806 11.00000 -1.20000 AFIX 0 C14A 1 -0.486877 0.899242 0.169760 11.00000 0.02775 0.05081 = 0.03498 -0.01057 0.01318 -0.00917 AFIX 43 H14A 2 -0.519466 0.856405 0.167078 11.00000 -1.20000 AFIX 0 C15A 1 -0.404820 0.905323 0.229913 11.00000 0.02707 0.03162 = 0.02894 -0.00114 0.01158 -0.00366 AFIX 43 H15A 2 -0.382075 0.866532 0.268125 11.00000 -1.20000 AFIX 0 C1B 1 -0.195293 0.575972 0.290807 11.00000 0.02613 0.01440 = 0.02467 0.00059 0.00841 0.00370 O1B 4 -0.216865 0.512300 0.289647 11.00000 0.03789 0.01339 = 0.04920 -0.00032 0.01418 0.00121 O2B 4 -0.062123 0.712887 0.275455 11.00000 0.02827 0.02548 = 0.06081 -0.00182 0.02939 -0.00203 PART 1 NA1B 5 -0.040138 0.489421 0.273391 31.00000 0.02821 0.01598 = 0.05671 -0.00331 0.02371 0.00019 O3B 4 0.046698 0.457032 0.425304 31.00000 0.05921 0.06605 = 0.05609 -0.01007 0.00952 0.00531 H3B 2 0.034039 0.485560 0.460714 31.00000 -1.50000 C16B 1 0.034313 0.382882 0.457658 31.00000 0.06142 0.06147 = 0.07179 -0.01216 -0.02026 0.00110 AFIX 137 H16D 2 -0.025028 0.366386 0.429069 31.00000 -1.50000 H16E 2 0.043582 0.383999 0.521506 31.00000 -1.50000 H16F 2 0.076348 0.350151 0.443390 31.00000 -1.50000 AFIX 0 O4B 4 -0.089210 0.493940 0.106960 21.00000 0.03174 0.03401 = 0.04956 -0.00317 0.00642 -0.00353 H4A 2 -0.071605 0.467909 0.070668 21.00000 -1.50000 H4B 2 -0.144793 0.493383 0.088809 21.00000 -1.50000 PART 2 41 SAME Na1B > C16B NA1E 5 -0.045730 0.491078 0.268469 41.00000 0.02821 0.01598 = 0.05671 -0.00331 0.02371 0.00019 O3E 4 -0.014706 0.463354 0.429089 41.00000 0.04450 0.05370 = 0.04230 -0.00316 0.00670 0.00831 H3E 2 0.016118 0.501728 0.439057 41.00000 -1.50000 C16E 1 0.042170 0.404795 0.469420 41.00000 0.07028 0.08131 = 0.05510 0.00140 -0.01019 0.01010 AFIX 137 H16M 2 0.066077 0.382094 0.425331 41.00000 -1.50000 H16N 2 0.008831 0.369537 0.492552 41.00000 -1.50000 H16O 2 0.089963 0.423259 0.517578 41.00000 -1.50000 AFIX 0 PART 3 51 SAME Na1B > C16B NA1F 5 -0.045367 0.500485 0.279818 51.00000 0.02821 0.01598 = 0.05671 -0.00331 0.02371 0.00019 O3F 4 0.034773 0.513525 0.438523 51.00000 0.05762 0.05934 = 0.04612 -0.01263 -0.00493 0.00170 AFIX 3 H3F 2 0.011541 0.504884 0.479160 51.00000 -1.50000 AFIX 0 C16F 1 0.120196 0.478055 0.461651 51.00000 0.06499 0.07090 = 0.05697 -0.00668 0.00132 0.00316 AFIX 137 H16P 2 0.117018 0.434761 0.426030 51.00000 -1.50000 H16Q 2 0.136630 0.465151 0.524110 51.00000 -1.50000 H16R 2 0.163920 0.510593 0.450242 51.00000 -1.50000 AFIX 0 PART 0 N1B 3 -0.120394 0.599828 0.278725 11.00000 0.02578 0.01790 = 0.03615 -0.00313 0.01452 0.00407 N2B 3 -0.197489 0.697360 0.295753 11.00000 0.02178 0.01195 = 0.03614 -0.00130 0.01790 -0.00069 H2B 2 -0.205384 0.743250 0.303298 11.00000 -1.20000 C2B 1 -0.122221 0.673009 0.282949 11.00000 0.02237 0.02144 = 0.03159 -0.00235 0.01533 0.00115 C3B 1 -0.252909 0.638952 0.306475 11.00000 0.02239 0.01137 = 0.02156 -0.00046 0.01159 -0.00213 PART 1 21 C4B 1 -0.265168 0.636978 0.399487 21.00000 0.01850 0.02451 = 0.02159 0.00045 0.00937 -0.00227 C5B 1 -0.271576 0.701366 0.440514 21.00000 0.03733 0.02654 = 0.02659 -0.00040 0.01596 0.00483 AFIX 43 H5B 2 -0.267131 0.745064 0.411474 21.00000 -1.20000 AFIX 0 C6B 1 -0.284461 0.702506 0.523869 21.00000 0.04681 0.04049 = 0.02705 -0.00200 0.01915 0.00618 AFIX 43 H6B 2 -0.288208 0.746935 0.551673 21.00000 -1.20000 AFIX 0 C7B 1 -0.291838 0.639374 0.566422 21.00000 0.04057 0.04950 = 0.02472 0.00328 0.01694 -0.00057 AFIX 43 H7B 2 -0.300985 0.640226 0.623231 21.00000 -1.20000 AFIX 0 C8B 1 -0.285846 0.575167 0.525954 21.00000 0.05572 0.04014 = 0.03330 0.00966 0.02110 -0.00639 AFIX 43 H8B 2 -0.290725 0.531614 0.555101 21.00000 -1.20000 AFIX 0 C9B 1 -0.272656 0.573645 0.442422 21.00000 0.04727 0.02565 = 0.02918 0.00175 0.01674 -0.00699 AFIX 43 H9B 2 -0.268793 0.529119 0.414874 21.00000 -1.20000 AFIX 0 PART 2 -21 SAME C4B > C9B C4E 1 -0.262483 0.648430 0.400837 -21.00000 0.01850 0.02451 = 0.02159 0.00045 0.00937 -0.00227 C5E 1 -0.219610 0.704321 0.453210 -21.00000 0.03950 0.03265 = 0.02805 -0.00163 0.00976 0.00237 AFIX 43 H5E 2 -0.190917 0.739952 0.428736 -21.00000 -1.20000 AFIX 0 C6E 1 -0.218553 0.708313 0.542297 -21.00000 0.04838 0.03835 = 0.03432 -0.00124 0.01395 0.00228 AFIX 43 H6E 2 -0.184146 0.743077 0.580232 -21.00000 -1.20000 AFIX 0 C7E 1 -0.268856 0.660354 0.573022 -21.00000 0.04611 0.03953 = 0.02762 0.00236 0.02057 0.00020 AFIX 43 H7E 2 -0.270411 0.664095 0.632437 -21.00000 -1.20000 AFIX 0 C8E 1 -0.316707 0.607519 0.521527 -21.00000 0.04171 0.03585 = 0.02585 0.00608 0.02424 -0.00384 AFIX 43 H8E 2 -0.347588 0.573079 0.545298 -21.00000 -1.20000 AFIX 0 C9E 1 -0.318392 0.606186 0.431745 -21.00000 0.03785 0.02870 = 0.02667 0.00113 0.01273 -0.00461 AFIX 43 H9E 2 -0.358522 0.575824 0.392218 -21.00000 -1.20000 AFIX 0 PART 0 C10B 1 -0.342144 0.639113 0.238277 11.00000 0.02126 0.02000 = 0.02026 -0.00145 0.01140 0.00061 C11B 1 -0.370039 0.698982 0.185624 11.00000 0.02916 0.02430 = 0.02409 0.00161 0.01124 0.00311 AFIX 43 H11B 2 -0.333672 0.739963 0.192108 11.00000 -1.20000 AFIX 0 C12B 1 -0.451393 0.698815 0.123333 11.00000 0.03193 0.03982 = 0.02534 0.00232 0.00731 0.01155 AFIX 43 H12B 2 -0.470116 0.739660 0.087392 11.00000 -1.20000 AFIX 0 C13B 1 -0.504643 0.639644 0.113770 11.00000 0.02390 0.05121 = 0.02882 -0.00829 0.00572 0.00642 AFIX 43 H13B 2 -0.559308 0.639290 0.070313 11.00000 -1.20000 AFIX 0 C14B 1 -0.478415 0.580735 0.167531 11.00000 0.02484 0.03907 = 0.03686 -0.00928 0.01184 -0.00606 AFIX 43 H14B 2 -0.515736 0.540419 0.161908 11.00000 -1.20000 AFIX 0 C15B 1 -0.397474 0.580478 0.229791 11.00000 0.02439 0.02479 = 0.03061 -0.00073 0.01100 -0.00298 AFIX 43 H15B 2 -0.379879 0.540021 0.266733 11.00000 -1.20000 AFIX 0 O1C 4 -0.221690 0.179918 0.311795 11.00000 0.03564 0.01389 = 0.03139 0.00169 0.01159 0.00029 O2C 4 -0.072298 0.370287 0.250192 11.00000 0.02408 0.02678 = 0.04129 -0.00120 0.01935 -0.00552 PART 1 21 NA1C 5 -0.045910 0.157580 0.270145 21.00000 0.02324 0.01598 = 0.04063 0.00052 0.01651 0.00176 O3C 4 0.032267 0.129204 0.418494 21.00000 0.04110 0.03628 = 0.03862 -0.00160 0.01092 0.00558 H3C 2 0.049814 0.083758 0.417733 21.00000 -1.50000 C16C 1 0.105718 0.173392 0.447020 21.00000 0.05155 0.07623 = 0.05378 -0.00176 0.00534 -0.01458 AFIX 137 H16G 2 0.146201 0.163794 0.411798 21.00000 -1.50000 H16H 2 0.134689 0.163645 0.509090 21.00000 -1.50000 H16I 2 0.087556 0.223592 0.440092 21.00000 -1.50000 AFIX 0 PART 2 SAME Na1C > C16C NA1G 5 -0.046710 0.168406 0.281736 -21.00000 0.02324 0.01598 = 0.04063 0.00052 0.01651 0.00176 O3G 4 0.032827 0.182254 0.431950 -21.00000 0.04704 0.05435 = 0.05198 -0.00147 0.00603 -0.00532 AFIX 3 H3G 2 0.021732 0.144233 0.454796 -21.00000 -1.50000 AFIX 0 C16G 1 0.122131 0.186503 0.433010 -21.00000 0.05065 0.05723 = 0.05343 -0.00446 0.00487 -0.00496 AFIX 137 H16S 2 0.126672 0.207565 0.377749 -21.00000 -1.50000 H16T 2 0.147507 0.138429 0.439603 -21.00000 -1.50000 H16U 2 0.153683 0.216438 0.482409 -21.00000 -1.50000 AFIX 0 O4G 4 -0.083709 0.152524 0.095700 -21.00000 0.07503 0.05247 = 0.07941 -0.00157 -0.00033 -0.00633 AFIX 3 H4E 2 -0.138193 0.157072 0.079289 -21.00000 -1.50000 H4F 2 -0.059860 0.116547 0.080201 -21.00000 -1.50000 AFIX 0 PART 0 N1C 3 -0.128618 0.261016 0.276792 11.00000 0.02133 0.01920 = 0.03035 -0.00210 0.01119 0.00180 N2C 3 -0.205325 0.362346 0.277545 11.00000 0.02200 0.01197 = 0.03636 0.00187 0.01682 -0.00135 H2C 2 -0.210791 0.408567 0.283378 11.00000 -1.20000 C1C 1 -0.201484 0.241791 0.297220 11.00000 0.02175 0.01358 = 0.01970 -0.00013 0.00639 0.00251 C2C 1 -0.131060 0.333928 0.266836 11.00000 0.02076 0.01934 = 0.02445 -0.00122 0.01009 -0.00064 C3C 1 -0.258628 0.308224 0.302181 11.00000 0.02145 0.01126 = 0.02183 0.00192 0.01140 -0.00034 PART 1 21 C4C 1 -0.264158 0.318242 0.396945 21.00000 0.02015 0.01941 = 0.02133 -0.00174 0.00805 0.00162 C5C 1 -0.212855 0.369240 0.451439 21.00000 0.03683 0.02854 = 0.02840 -0.00428 0.00784 -0.00893 AFIX 43 H5C 2 -0.176043 0.399539 0.429368 21.00000 -1.20000 AFIX 0 C6C 1 -0.215401 0.375953 0.538573 21.00000 0.05433 0.03492 = 0.02780 -0.00926 0.00772 -0.00553 AFIX 43 H6C 2 -0.180142 0.410877 0.575458 21.00000 -1.20000 AFIX 0 C7C 1 -0.268549 0.332440 0.571733 21.00000 0.04404 0.03752 = 0.02239 -0.00127 0.00955 0.01125 AFIX 43 H7C 2 -0.269216 0.336850 0.631348 21.00000 -1.20000 AFIX 0 C8C 1 -0.320841 0.282356 0.517542 21.00000 0.03395 0.03905 = 0.02687 0.00353 0.01683 0.00558 AFIX 43 H8C 2 -0.358507 0.252892 0.539528 21.00000 -1.20000 AFIX 0 C9C 1 -0.318192 0.275155 0.430402 21.00000 0.02415 0.02896 = 0.02396 -0.00063 0.01046 -0.00097 AFIX 43 H9C 2 -0.353798 0.240355 0.393625 21.00000 -1.20000 AFIX 0 PART 2 -21 SAME C4C > C9C C4F 1 -0.270600 0.313083 0.395653 -21.00000 0.02015 0.01941 = 0.02133 -0.00174 0.00805 0.00162 C5F 1 -0.265857 0.377833 0.438041 -21.00000 0.03884 0.02675 = 0.02420 -0.00214 0.01073 -0.00001 AFIX 43 H5F 2 -0.248469 0.418954 0.411969 -21.00000 -1.20000 AFIX 0 C6F 1 -0.285957 0.385054 0.518806 -21.00000 0.04639 0.03682 = 0.02798 -0.00545 0.01274 0.00158 AFIX 43 H6F 2 -0.291133 0.430950 0.542563 -21.00000 -1.20000 AFIX 0 C7F 1 -0.297844 0.324308 0.562207 -21.00000 0.04372 0.03665 = 0.02694 -0.00171 0.01429 0.00173 AFIX 43 H7F 2 -0.304381 0.327677 0.619943 -21.00000 -1.20000 AFIX 0 C8F 1 -0.300400 0.258917 0.523352 -21.00000 0.03800 0.03547 = 0.02663 0.00002 0.01556 -0.00194 AFIX 43 H8F 2 -0.311016 0.217233 0.553094 -21.00000 -1.20000 AFIX 0 C9F 1 -0.287425 0.253240 0.439923 -21.00000 0.03243 0.03101 = 0.02403 0.00161 0.01329 -0.00365 AFIX 43 H9F 2 -0.290178 0.207570 0.413035 -21.00000 -1.20000 AFIX 0 PART 0 C10C 1 -0.348805 0.302577 0.235586 11.00000 0.02051 0.01987 = 0.02032 0.00097 0.01163 0.00129 C11C 1 -0.384267 0.362722 0.186545 11.00000 0.02816 0.02855 = 0.02612 0.00500 0.01128 0.00409 AFIX 43 H11C 2 -0.352440 0.406282 0.195110 11.00000 -1.20000 AFIX 0 C12C 1 -0.465584 0.359719 0.125305 11.00000 0.03097 0.04449 = 0.02685 0.00820 0.00862 0.01182 AFIX 43 H12C 2 -0.488474 0.400909 0.091697 11.00000 -1.20000 AFIX 0 C13C 1 -0.513198 0.297167 0.113117 11.00000 0.02577 0.05481 = 0.02567 -0.00543 0.00653 0.00578 AFIX 43 H13C 2 -0.568715 0.295226 0.071129 11.00000 -1.20000 AFIX 0 C14C 1 -0.479874 0.237352 0.162179 11.00000 0.02626 0.04060 = 0.03262 -0.00825 0.01004 -0.00618 AFIX 43 H14C 2 -0.512889 0.194409 0.154453 11.00000 -1.20000 AFIX 0 C15C 1 -0.397819 0.239872 0.223066 11.00000 0.02401 0.02653 = 0.02725 0.00037 0.01033 -0.00253 AFIX 43 H15C 2 -0.375169 0.198444 0.256289 11.00000 -1.20000 AFIX 0 HKLF 4 REM PhenytoinSodium_0m in P2(1)/c REM wR2 = 0.1577, GooF = S = 1.037, Restrained GooF = 1.019 for all data REM R1 = 0.0514 for 7343 Fo > 4sig(Fo) and 0.0655 for all 9389 data REM 892 parameters refined using 856 restraints END WGHT 0.0892 1.3492 REM Highest difference peak 0.592, deepest hole -0.426, 1-sigma level 0.055 Q1 1 -0.0707 0.4991 0.2177 11.00000 0.05 0.59 Q2 1 0.0176 0.3570 0.5069 11.00000 0.05 0.50 Q3 1 -0.0668 0.8308 0.2227 11.00000 0.05 0.48 Q4 1 0.0719 0.4998 0.4201 11.00000 0.05 0.45 Q5 1 -0.3100 0.9729 0.2679 11.00000 0.05 0.36 Q6 1 -0.0549 1.0489 0.2835 11.00000 0.05 0.36 Q7 1 -0.2564 0.6374 0.3494 11.00000 0.05 0.35 Q8 1 -0.2594 0.3081 0.3484 11.00000 0.05 0.35 Q9 1 -0.4211 0.6957 0.1593 11.00000 0.05 0.33 Q10 1 -0.3015 0.6375 0.2729 11.00000 0.05 0.32 Q11 1 -0.2160 0.5201 0.3370 11.00000 0.05 0.32 Q12 1 -0.1686 1.0343 0.3074 11.00000 0.05 0.30 Q13 1 -0.4395 0.2422 0.1952 11.00000 0.05 0.30 Q14 1 -0.0953 0.7109 0.2276 11.00000 0.05 0.29 Q15 1 -0.3030 0.3050 0.2710 11.00000 0.05 0.29 Q16 1 -0.4258 0.3581 0.1458 11.00000 0.05 0.28 Q17 1 -0.2683 0.9780 0.3435 11.00000 0.05 0.28 Q18 1 -0.2391 0.9398 0.2984 11.00000 0.05 0.28 Q19 1 -0.4398 0.5712 0.1916 11.00000 0.05 0.28 Q20 1 -0.2212 0.8573 0.2676 11.00000 0.05 0.27 Q21 1 -0.3688 0.9920 0.2136 11.00000 0.05 0.27 Q22 1 -0.2309 0.6067 0.3021 11.00000 0.05 0.27 Q23 1 -0.2721 0.9104 0.5357 11.00000 0.05 0.27 Q24 1 -0.3603 0.3312 0.2025 11.00000 0.05 0.27 Q25 1 -0.0616 0.3821 0.2740 11.00000 0.05 0.27 Q26 1 -0.3014 1.0241 0.5321 11.00000 0.05 0.26 Q27 1 -0.4909 0.9274 0.1358 11.00000 0.05 0.26 Q28 1 0.0080 0.8072 0.4566 11.00000 0.05 0.26 Q29 1 0.0728 0.4474 0.4636 11.00000 0.05 0.26 Q30 1 -0.4243 1.0293 0.1527 11.00000 0.05 0.26 Q31 1 0.0506 0.7907 0.4309 11.00000 0.05 0.25 Q32 1 -0.4416 0.9050 0.1958 11.00000 0.05 0.25 Q33 1 -0.2855 0.9627 0.5557 11.00000 0.05 0.24 Q34 1 -0.3095 0.6690 0.5337 11.00000 0.05 0.24 Q35 1 -0.1014 0.9286 0.2950 11.00000 0.05 0.24 Q36 1 0.0516 0.4491 0.5135 11.00000 0.05 0.24 Q37 1 -0.2360 0.2782 0.3011 11.00000 0.05 0.24 Q38 1 -0.1727 0.6918 0.2898 11.00000 0.05 0.24 Q39 1 -0.3550 0.6610 0.2181 11.00000 0.05 0.24 Q40 1 -0.3755 0.6145 0.2328 11.00000 0.05 0.23 Q41 1 -0.0647 0.5274 0.0688 11.00000 0.05 0.23 Q42 1 -0.4987 0.2692 0.1387 11.00000 0.05 0.23 Q43 1 -0.1652 0.2476 0.2706 11.00000 0.05 0.23 Q44 1 -0.1363 0.2862 0.2494 11.00000 0.05 0.23 Q45 1 -0.2322 0.3382 0.2863 11.00000 0.05 0.22 Q46 1 -0.4891 0.3193 0.1174 11.00000 0.05 0.22 Q47 1 -0.2780 0.2905 0.5492 11.00000 0.05 0.22 Q48 1 -0.1812 0.3522 0.2625 11.00000 0.05 0.22 Q49 1 -0.2661 0.2403 0.5376 11.00000 0.05 0.21 Q50 1 -0.0982 0.3940 0.2220 11.00000 0.05 0.21 Q51 1 -0.1344 0.9473 0.2600 11.00000 0.05 0.21 Q52 1 -0.2162 0.1926 0.2634 11.00000 0.05 0.21 Q53 1 0.0000 0.5000 0.0000 10.50000 0.05 0.21 Q54 1 -0.0701 0.1676 0.2128 11.00000 0.05 0.21 Q55 1 -0.2465 1.0018 0.2864 11.00000 0.05 0.20 Q56 1 -0.1725 0.3677 0.3135 11.00000 0.05 0.20 Q57 1 -0.0556 0.4762 0.0178 11.00000 0.05 0.20 Q58 1 -0.2504 0.2402 0.4570 11.00000 0.05 0.20 Q59 1 -0.3817 0.9445 0.2342 11.00000 0.05 0.20 Q60 1 -0.2536 0.9999 0.4159 11.00000 0.05 0.19 ; _shelx_res_checksum 29543 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1A -0.22185(10) 0.84730(7) 0.31194(9) 0.0293(3) Uani d 1 . . O O2A -0.08620(9) 1.04258(7) 0.24194(9) 0.0282(3) Uani d 1 . . Na Na1A -0.04353(6) 0.83195(5) 0.29569(6) 0.0234(2) Uani d 0.9195(12) A 1 O O3A 0.03758(12) 0.85895(10) 0.44144(11) 0.0381(4) Uani d 0.9195(12) A 1 H H3A 0.0200(19) 0.8683(16) 0.4872(16) 0.057 Uiso d 0.9195(12) A 1 C C16A 0.1041(2) 0.80614(16) 0.46492(18) 0.0490(7) Uani d 0.9195(12) A 1 H H16A 0.078148 0.759918 0.472327 0.073 Uiso calc 0.9195(12) A 1 H H16B 0.146498 0.819775 0.520204 0.073 Uiso calc 0.9195(12) A 1 H H16C 0.133592 0.802346 0.418385 0.073 Uiso calc 0.9195(12) A 1 Na Na1D -0.0480(8) 0.8281(7) 0.2639(7) 0.0234(2) Uani d 0.0805(12) A 3 O O3D 0.0159(18) 0.8058(13) 0.4238(12) 0.059(4) Uani d 0.0805(12) A 3 H H3D -0.01(2) 0.801(12) 0.463(18) 0.089 Uiso d 0.0805(12) A 3 C C16D 0.074(2) 0.7492(18) 0.4240(19) 0.066(5) Uani d 0.0805(12) A 3 H H16J 0.041540 0.703992 0.414210 0.100 Uiso calc 0.0805(12) A 3 H H16K 0.118176 0.747608 0.480868 0.100 Uiso calc 0.0805(12) A 3 H H16L 0.102024 0.756551 0.377008 0.100 Uiso calc 0.0805(12) A 3 O O4D -0.0850(18) 0.8221(12) 0.1002(11) 0.055(6) Uani d 0.0805(12) A 3 H H4C -0.059179 0.800237 0.068339 0.083 Uiso d 0.0805(12) A 3 H H4D -0.135695 0.810372 0.100506 0.083 Uiso d 0.0805(12) A 3 N N1A -0.13639(10) 0.93176(8) 0.27151(10) 0.0230(3) Uani d 1 . . N N2A -0.21442(10) 1.03116(7) 0.27918(10) 0.0208(3) Uani d 1 . . H H2A -0.2206(16) 1.0769(9) 0.2873(14) 0.025 Uiso d 1 . . C C1A -0.20602(11) 0.91003(9) 0.29605(11) 0.0196(3) Uani d 1 . . C C2A -0.14166(11) 1.00456(9) 0.26287(11) 0.0207(3) Uani d 1 . . C C3A -0.26596(11) 0.97456(8) 0.30203(11) 0.0179(3) Uani d 1 . . C C4A -0.2786(3) 0.9823(2) 0.39449(19) 0.0195(4) Uani d 0.9195(12) A 1 C C5A -0.27495(13) 1.04987(10) 0.43294(12) 0.0229(4) Uani d 0.9195(12) A 1 H H5A -0.261869 1.090600 0.403056 0.027 Uiso calc 0.9195(12) A 1 C C6A -0.29039(15) 1.05787(11) 0.51511(13) 0.0291(4) Uani d .9195(12) A 1 H H6A -0.287564 1.103961 0.540952 0.035 Uiso calc 0.9195(12) A 1 C C7A -0.30977(17) 0.99889(13) 0.55900(14) 0.0301(5) Uani d .9195(12) A 1 H H7A -0.319212 1.004226 0.615354 0.036 Uiso calc 0.9195(12) A 1 C C8A -0.3153(3) 0.93268(14) 0.5206(2) 0.0338(7) Uani d 0.9195(12) A 1 H H8A -0.329883 0.892240 0.550001 0.041 Uiso calc 0.9195(12) A 1 C C9A -0.29953(19) 0.92436(13) 0.43864(17) 0.0311(6) Uani d 0.9195(12) A 1 H H9A -0.303268 0.878158 0.412933 0.037 Uiso calc 0.9195(12) A 1 C C4D -0.271(4) 0.992(3) 0.396(2) 0.0195(4) Uani d 0.0805(12) A 2 C C5D -0.2138(17) 1.0396(12) 0.4525(12) 0.029(3) Uani d 0.0805(12) A 2 H H5D -0.174446 1.067782 0.431232 0.035 Uiso calc 0.0805(12) A 2 C C6D -0.2150(17) 1.0451(13) 0.5404(13) 0.037(3) Uani d 0.0805(12) A 2 H H6D -0.180221 1.080512 0.576858 0.044 Uiso calc 0.0805(12) A 2 C C7D -0.266(2) 0.9999(14) 0.5757(16) 0.034(3) Uani d 0.0805(12) A 2 H H7D -0.265542 1.003700 0.635732 0.041 Uiso calc 0.0805(12) A 2 C C8D -0.316(3) 0.950(2) 0.522(2) 0.028(3) Uani d 0.0805(12) A 2 H H8D -0.353332 0.919887 0.544095 0.034 Uiso calc 0.0805(12) A 2 C C9D -0.314(2) 0.9438(16) 0.4339(19) 0.029(3) Uani d 0.0805(12) A 2 H H9D -0.343208 0.904726 0.399728 0.034 Uiso calc 0.0805(12) A 2 C C10A -0.35586(11) 0.96743(9) 0.23469(11) 0.0208(3) Uani d 1 . . C C11A -0.39119(14) 1.02382(11) 0.17866(12) 0.0302(4) Uani d 1 . . H H11A -0.359040 1.066888 0.181342 0.036 Uiso calc 1 . . C C12A -0.47350(15) 1.01765(14) 0.11851(14) 0.0397(5) Uani d 1 . . H H12A -0.496883 1.056455 0.080589 0.048 Uiso calc 1 . . C C13A -0.52092(14) 0.95543(15) 0.11400(14) 0.0412(5) Uani d 1 . . H H13A -0.576675 0.951192 0.072806 0.049 Uiso calc 1 . . C C14A -0.48688(14) 0.89924(13) 0.16976(14) 0.0369(5) Uani d 1 . . H H14A -0.519466 0.856405 0.167078 0.044 Uiso calc 1 . . C C15A -0.40482(13) 0.90532(11) 0.22991(12) 0.0284(4) Uani d 1 . . H H15A -0.382075 0.866532 0.268125 0.034 Uiso calc 1 . . C C1B -0.19529(12) 0.57597(9) 0.29081(11) 0.0215(3) Uani d 1 . . O O1B -0.21687(10) 0.51230(7) 0.28965(10) 0.0331(3) Uani d 1 . . O O2B -0.06212(9) 0.71289(8) 0.27546(11) 0.0348(3) Uani d 1 . . Na Na1B -0.0401(17) 0.4894(14) 0.2734(8) 0.0312(7) Uani d 0.525(3) A 1 O O3B 0.0467(3) 0.4570(2) 0.4253(3) 0.0617(10) Uani d 0.525(3) A 1 H H3B 0.034(7) 0.4856(12) 0.461(4) 0.093 Uiso d 0.525(3) A 1 C C16B 0.0343(8) 0.3829(4) 0.4577(7) 0.073(2) Uani d 0.525(3) A 1 H H16D -0.025028 0.366386 0.429069 0.109 Uiso calc 0.525(3) A 1 H H16E 0.043582 0.383999 0.521506 0.109 Uiso calc 0.525(3) A 1 H H16F 0.076348 0.350151 0.443390 0.109 Uiso calc 0.525(3) A 1 O O4B -0.08921(12) 0.49394(9) 0.10696(12) 0.0394(4) Uani d 0.9195(12) A 1 H H4A -0.0716(19) 0.4679(17) 0.0707(19) 0.059 Uiso d 0.9195(12) A 1 H H4B -0.1448(11) 0.4934(18) 0.089(2) 0.059 Uiso d 0.9195(12) A 1 Na Na1E -0.046(2) 0.4911(18) 0.2685(10) 0.0312(7) Uani d 0.395(3) A 2 O O3E -0.0147(3) 0.4634(3) 0.4291(3) 0.0479(11) Uani d 0.395(3) A 2 H H3E 0.016(3) 0.5017(14) 0.439(7) 0.072 Uiso d 0.395(3) A 2 C C16E 0.0422(11) 0.4048(6) 0.4694(9) 0.074(3) Uani d 0.395(3) A 2 H H16M 0.066077 0.382094 0.425331 0.112 Uiso calc 0.395(3) A 2 H H16N 0.008831 0.369537 0.492552 0.112 Uiso calc 0.395(3) A 2 H H16O 0.089963 0.423259 0.517578 0.112 Uiso calc 0.395(3) A 2 Na Na1F -0.045(2) 0.5005(17) 0.2798(17) 0.0312(7) Uani d 0.0806(12) A 3 O O3F 0.0348(16) 0.5135(14) 0.4385(17) 0.058(4) Uani d 0.0806(12) A 3 H H3F 0.011541 0.504884 0.479160 0.087 Uiso d 0.0806(12) A 3 C C16F 0.1202(18) 0.478(2) 0.462(2) 0.067(4) Uani d 0.0806(12) A 3 H H16P 0.117018 0.434761 0.426030 0.101 Uiso calc 0.0806(12) A 3 H H16Q 0.136630 0.465151 0.524110 0.101 Uiso calc 0.0806(12) A 3 H H16R 0.163920 0.510593 0.450242 0.101 Uiso calc 0.0806(12) A 3 N N1B -0.12039(10) 0.59983(8) 0.27872(11) 0.0254(3) Uani d 1 . . N N2B -0.19749(10) 0.69736(7) 0.29575(10) 0.0213(3) Uani d 1 . . H H2B -0.2054(16) 0.7432(9) 0.3033(14) 0.026 Uiso d 1 . . C C2B -0.12222(12) 0.67301(10) 0.28295(12) 0.0236(4) Uani d 1 . . C C3B -0.25291(11) 0.63895(8) 0.30648(10) 0.0173(3) Uani d 1 . . C C4B -0.2652(4) 0.6370(2) 0.3995(2) 0.0208(5) Uani d 0.9195(12) A 1 C C5B -0.27158(16) 0.70137(12) 0.44051(14) 0.0287(4) Uani d 0.9195(12) A 1 H H5B -0.267131 0.745064 0.411474 0.034 Uiso calc 0.9195(12) A 1 C C6B -0.28446(17) 0.70251(13) 0.52387(14) 0.0363(5) Uani d 0.9195(12) A 1 H H6B -0.288208 0.746935 0.551673 0.044 Uiso calc 0.9195(12) A 1 C C7B -0.29184(19) 0.63937(16) 0.56642(16) 0.0367(6) Uani d 0.9195(12) A 1 H H7B -0.300985 0.640226 0.623231 0.044 Uiso calc 0.9195(12) A 1 C C8B -0.2858(2) 0.57517(16) 0.52595(16) 0.0413(6) Uani d 0.9195(12) A 1 H H8B -0.290725 0.531614 0.555101 0.050 Uiso calc 0.9195(12) A 1 C C9B -0.27266(17) 0.57365(12) 0.44242(14) 0.0328(5) Uani d 0.9195(12) A 1 H H9B -0.268793 0.529119 0.414874 0.039 Uiso calc 0.9195(12) A 1 C C4E -0.262(5) 0.648(3) 0.401(2) 0.0208(5) Uani d 0.0805(12) A 2 C C5E -0.220(2) 0.7043(13) 0.4532(13) 0.033(3) Uani d 0.0805(12) A 2 H H5E -0.190917 0.739952 0.428736 0.040 Uiso calc 0.0805(12) A 2 C C6E -0.2186(19) 0.7083(13) 0.5423(14) 0.040(3) Uani d 0.0805(12) A 2 H H6E -0.184146 0.743077 0.580232 0.048 Uiso calc 0.0805(12) A 2 C C7E -0.269(2) 0.6604(17) 0.5730(17) 0.036(3) Uani d 0.0805(12) A 2 H H7E -0.270411 0.664095 0.632437 0.043 Uiso calc 0.0805(12) A 2 C C8E -0.3167(19) 0.6075(16) 0.5215(14) 0.031(2) Uani d 0.0805(12) A 2 H H8E -0.347588 0.573079 0.545298 0.038 Uiso calc 0.0805(12) A 2 C C9E -0.3184(17) 0.6062(13) 0.4317(13) 0.030(2) Uani d 0.0805(12) A 2 H H9E -0.358522 0.575824 0.392218 0.036 Uiso calc 0.0805(12) A 2 C C10B -0.34214(11) 0.63911(9) 0.23828(11) 0.0194(3) Uani d 1 . . C C11B -0.37004(13) 0.69898(10) 0.18562(12) 0.0251(4) Uani d 1 . . H H11B -0.333672 0.739963 0.192108 0.030 Uiso calc 1 . . C C12B -0.45139(14) 0.69881(12) 0.12333(13) 0.0325(4) Uani d 1 . . H H12B -0.470116 0.739660 0.087392 0.039 Uiso calc 1 . . C C13B -0.50464(13) 0.63964(13) 0.11377(13) 0.0350(5) Uani d 1 . . H H13B -0.559308 0.639290 0.070313 0.042 Uiso calc 1 . . C C14B -0.47841(13) 0.58073(12) 0.16753(14) 0.0329(4) Uani d 1 . . H H14B -0.515736 0.540419 0.161908 0.040 Uiso calc 1 . . C C15B -0.39747(12) 0.58048(10) 0.22979(12) 0.0259(4) Uani d 1 . . H H15B -0.379879 0.540021 0.266733 0.031 Uiso calc 1 . . O O1C -0.22169(9) 0.17992(7) 0.31179(9) 0.0265(3) Uani d 1 . . O O2C -0.07230(9) 0.37029(7) 0.25019(9) 0.0287(3) Uani d 1 . . Na Na1C -0.04591(14) 0.15758(9) 0.27014(11) 0.0251(3) Uani d 0.9195(12) A 1 O O3C 0.03227(12) 0.12920(10) 0.41849(11) 0.0387(4) Uani d 0.9195(12) A 1 H H3C 0.0498(18) 0.0838(8) 0.418(2) 0.058 Uiso d 0.9195(12) A 1 C C16C 0.1057(2) 0.1734(3) 0.4470(3) 0.0624(9) Uani d 0.9195(12) A 1 H H16G 0.146201 0.163794 0.411798 0.094 Uiso calc 0.9195(12) A 1 H H16H 0.134689 0.163645 0.509090 0.094 Uiso calc 0.9195(12) A 1 H H16I 0.087556 0.223592 0.440092 0.094 Uiso calc 0.9195(12) A 1 Na Na1G -0.0467(19) 0.1684(14) 0.2817(15) 0.0251(3) Uani d 0.0805(12) A 2 O O3G 0.0328(15) 0.1823(14) 0.4319(13) 0.053(3) Uani d 0.0805(12) A 2 H H3G 0.021732 0.144233 0.454796 0.079 Uiso d 0.0805(12) A 2 C C16G 0.1221(18) 0.187(3) 0.433(3) 0.056(4) Uani d 0.0805(12) A 2 H H16S 0.126672 0.207565 0.377749 0.084 Uiso calc 0.0805(12) A 2 H H16T 0.147507 0.138429 0.439603 0.084 Uiso calc 0.0805(12) A 2 H H16U 0.153683 0.216438 0.482409 0.084 Uiso calc 0.0805(12) A 2 O O4G -0.084(2) 0.1525(15) 0.096(2) 0.073(8) Uani d 0.0805(12) A 2 H H4E -0.138193 0.157072 0.079289 0.110 Uiso d 0.0805(12) A 2 H H4F -0.059860 0.116547 0.080201 0.110 Uiso d 0.0805(12) A 2 N N1C -0.12862(10) 0.26102(8) 0.27679(10) 0.0228(3) Uani d 1 . . N N2C -0.20533(10) 0.36235(8) 0.27755(10) 0.0217(3) Uani d 1 . . H H2C -0.2108(16) 0.4086(9) 0.2834(15) 0.026 Uiso d 1 . . C C1C -0.20148(11) 0.24179(9) 0.29722(10) 0.0182(3) Uani d 1 . . C C2C -0.13106(11) 0.33393(9) 0.26684(11) 0.0208(3) Uani d 1 . . C C3C -0.25863(11) 0.30822(8) 0.30218(10) 0.0171(3) Uani d 1 . . C C4C -0.26416(17) 0.31824(14) 0.39694(14) 0.0198(4) Uani d 0.9195(12) A 1 C C5C -0.21286(17) 0.36924(12) 0.45144(14) 0.0315(5) Uani d 0.9195(12) A 1 H H5C -0.176043 0.399539 0.429368 0.038 Uiso calc 0.9195(12) A 1 C C6C -0.21540(19) 0.37595(13) 0.53857(15) 0.0397(5) Uani d 0.9195(12) A 1 H H6C -0.180142 0.410877 0.575458 0.048 Uiso calc 0.9195(12) A 1 C C7C -0.26855(18) 0.33244(15) 0.57173(15) 0.0346(6) Uani d 0.9195(12) A 1 H H7C -0.269216 0.336850 0.631348 0.041 Uiso calc 0.9195(12) A 1 C C8C -0.32084(16) 0.28236(15) 0.51754(15) 0.0316(5) Uani d 0.9195(12) A 1 H H8C -0.358507 0.252892 0.539528 0.038 Uiso calc 0.9195(12) A 1 C C9C -0.31819(15) 0.27515(13) 0.43040(13) 0.0249(4) Uani d 0.9195(12) A 1 H H9C -0.353798 0.240355 0.393625 0.030 Uiso calc 0.9195(12) A 1 C C4F -0.2706(16) 0.3131(13) 0.3957(11) 0.0198(4) Uani d 0.0805(12) A 2 C C5F -0.266(2) 0.3778(11) 0.4380(14) 0.030(3) Uani d 0.0805(12) A 2 H H5F -0.248469 0.418954 0.411969 0.035 Uiso calc 0.0805(12) A 2 C C6F -0.286(2) 0.3851(12) 0.5188(14) 0.037(2) Uani d 0.0805(12) A 2 H H6F -0.291133 0.430950 0.542563 0.044 Uiso calc 0.0805(12) A 2 C C7F -0.298(3) 0.3243(13) 0.5622(18) 0.035(3) Uani d 0.0805(12) A 2 H H7F -0.304381 0.327677 0.619943 0.042 Uiso calc 0.0805(12) A 2 C C8F -0.300(2) 0.2589(13) 0.5234(16) 0.032(3) Uani d 0.0805(12) A 2 H H8F -0.311016 0.217233 0.553094 0.038 Uiso calc 0.0805(12) A 2 C C9F -0.287(2) 0.2532(13) 0.4399(15) 0.028(3) Uani d 0.0805(12) A 2 H H9F -0.290178 0.207570 0.413035 0.034 Uiso calc 0.0805(12) A 2 C C10C -0.34880(11) 0.30258(9) 0.23559(11) 0.0190(3) Uani d 1 . . C C11C -0.38427(13) 0.36272(11) 0.18654(12) 0.0269(4) Uani d 1 . . H H11C -0.352440 0.406282 0.195110 0.032 Uiso calc 1 . . C C12C -0.46558(14) 0.35972(12) 0.12530(13) 0.0340(4) Uani d 1 . . H H12C -0.488474 0.400909 0.091697 0.041 Uiso calc 1 . . C C13C -0.51320(14) 0.29717(13) 0.11312(13) 0.0355(5) Uani d 1 . . H H13C -0.568715 0.295226 0.071129 0.043 Uiso calc 1 . . C C14C -0.47987(13) 0.23735(12) 0.16218(13) 0.0328(4) Uani d 1 . . H H14C -0.512889 0.194409 0.154453 0.039 Uiso calc 1 . . C C15C -0.39782(12) 0.23987(10) 0.22307(12) 0.0253(4) Uani d 1 . . H H15C -0.375169 0.198444 0.256289 0.030 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1A 0.0400(8) 0.0135(6) 0.0370(7) 0.0012(5) 0.0153(6) 0.0012(5) O2A 0.0244(6) 0.0250(6) 0.0413(7) -0.0025(5) 0.0191(6) -0.0007(5) Na1A 0.0219(4) 0.0189(4) 0.0318(5) 0.0018(3) 0.0115(4) 0.0016(4) O3A 0.0419(9) 0.0405(9) 0.0322(8) 0.0094(8) 0.0108(7) 0.0026(7) C16A 0.0489(15) 0.0499(15) 0.0402(13) 0.0178(12) -0.0008(11) 0.0011(11) Na1D 0.0219(4) 0.0189(4) 0.0318(5) 0.0018(3) 0.0115(4) 0.0016(4) O3D 0.063(6) 0.051(6) 0.054(6) 0.004(6) -0.001(6) -0.003(6) C16D 0.067(8) 0.060(8) 0.060(7) 0.010(7) -0.003(7) 0.002(7) O4D 0.071(16) 0.046(12) 0.039(11) -0.007(12) -0.002(10) 0.005(9) N1A 0.0217(7) 0.0178(7) 0.0308(7) 0.0035(6) 0.0094(6) -0.0018(6) N2A 0.0243(7) 0.0109(6) 0.0337(8) 0.0005(5) 0.0188(6) 0.0009(5) C1A 0.0241(8) 0.0141(7) 0.0211(7) 0.0034(6) 0.0069(6) -0.0006(6) C2A 0.0209(8) 0.0195(8) 0.0236(8) 0.0002(6) 0.0094(6) -0.0005(6) C3A 0.0229(8) 0.0118(7) 0.0222(7) 0.0000(6) 0.0116(6) 0.0006(6) C4A 0.0219(13) 0.0176(16) 0.0215(8) -0.0021(8) 0.0100(7) -0.0018(7) C5A 0.0273(10) 0.0198(9) 0.0237(9) 0.0018(7) 0.0106(7) -0.0001(7) C6A 0.0368(11) 0.0258(10) 0.0263(9) 0.0034(8) 0.0115(8) -0.0050(7) C7A 0.0334(11) 0.0368(12) 0.0237(10) -0.0013(10) 0.0138(9) -0.0012(8) C8A 0.0473(13) 0.0320(16) 0.0278(10) -0.0102(15) 0.0199(9) 0.0004(10) C9A 0.0474(15) 0.0236(12) 0.0270(10) -0.0102(11) 0.0181(10) -0.0020(9) C4D 0.0219(13) 0.0176(16) 0.0215(8) -0.0021(8) 0.0100(7) -0.0018(7) C5D 0.036(4) 0.025(4) 0.027(4) -0.001(4) 0.009(4) -0.002(4) C6D 0.042(5) 0.034(5) 0.035(5) 0.000(4) 0.011(4) -0.004(4) C7D 0.042(5) 0.034(5) 0.029(5) 0.000(5) 0.013(5) -0.004(4) C8D 0.037(5) 0.030(5) 0.026(5) -0.003(5) 0.022(4) 0.001(5) C9D 0.035(5) 0.025(5) 0.028(5) -0.003(5) 0.012(4) -0.006(5) C10A 0.0227(8) 0.0227(8) 0.0210(7) 0.0025(7) 0.0124(6) -0.0013(6) C11A 0.0354(10) 0.0304(10) 0.0253(9) 0.0076(8) 0.0092(8) 0.0047(7) C12A 0.0380(11) 0.0520(13) 0.0271(10) 0.0157(10) 0.0057(8) 0.0030(9) C13A 0.0277(10) 0.0649(15) 0.0294(10) 0.0067(10) 0.0053(8) -0.0103(10) C14A 0.0277(10) 0.0508(13) 0.0350(10) -0.0092(9) 0.0132(8) -0.0106(9) C15A 0.0271(9) 0.0316(10) 0.0289(9) -0.0037(8) 0.0116(7) -0.0011(7) C1B 0.0261(8) 0.0144(8) 0.0247(8) 0.0037(7) 0.0084(7) 0.0006(6) O1B 0.0379(8) 0.0134(6) 0.0492(8) 0.0012(5) 0.0142(6) -0.0003(5) O2B 0.0283(7) 0.0255(7) 0.0608(9) -0.0020(6) 0.0294(7) -0.0018(6) Na1B 0.028(2) 0.0160(13) 0.0567(11) 0.0002(14) 0.0237(12) -0.0033(10) O3B 0.059(2) 0.066(2) 0.056(2) 0.005(2) 0.0095(18) -0.0101(18) C16B 0.061(4) 0.061(4) 0.072(4) 0.001(3) -0.020(3) -0.012(3) O4B 0.0317(8) 0.0340(9) 0.0496(10) -0.0035(7) 0.0064(7) -0.0032(7) Na1E 0.028(2) 0.0160(13) 0.0567(11) 0.0002(14) 0.0237(12) -0.0033(10) O3E 0.045(2) 0.054(2) 0.042(2) 0.008(2) 0.0067(18) -0.0032(19) C16E 0.070(4) 0.081(5) 0.055(4) 0.010(5) -0.010(4) 0.001(4) Na1F 0.028(2) 0.0160(13) 0.0567(11) 0.0002(14) 0.0237(12) -0.0033(10) O3F 0.058(6) 0.059(6) 0.046(6) 0.002(6) -0.005(6) -0.013(6) C16F 0.065(6) 0.071(7) 0.057(6) 0.003(6) 0.001(6) -0.007(6) N1B 0.0258(7) 0.0179(7) 0.0361(8) 0.0041(6) 0.0145(6) -0.0031(6) N2B 0.0218(7) 0.0119(7) 0.0361(8) -0.0007(5) 0.0179(6) -0.0013(5) C2B 0.0224(8) 0.0214(8) 0.0316(9) 0.0011(7) 0.0153(7) -0.0024(7) C3B 0.0224(8) 0.0114(7) 0.0216(7) -0.0021(6) 0.0116(6) -0.0005(5) C4B 0.0185(8) 0.0245(18) 0.0216(8) -0.0023(12) 0.0094(7) 0.0005(8) C5B 0.0373(12) 0.0265(10) 0.0266(10) 0.0048(9) 0.0160(9) -0.0004(7) C6B 0.0468(13) 0.0405(12) 0.0270(10) 0.0062(10) 0.0192(9) -0.0020(9) C7B 0.0406(15) 0.0495(17) 0.0247(10) -0.0006(11) 0.0169(10) 0.0033(10) C8B 0.0557(15) 0.0401(13) 0.0333(12) -0.0064(12) 0.0211(11) 0.0097(10) C9B 0.0473(13) 0.0256(10) 0.0292(10) -0.0070(10) 0.0167(9) 0.0018(8) C4E 0.0185(8) 0.0245(18) 0.0216(8) -0.0023(12) 0.0094(7) 0.0005(8) C5E 0.039(5) 0.033(5) 0.028(4) 0.002(5) 0.010(4) -0.002(4) C6E 0.048(5) 0.038(5) 0.034(5) 0.002(5) 0.014(4) -0.001(4) C7E 0.046(5) 0.040(5) 0.028(5) 0.000(5) 0.021(4) 0.002(5) C8E 0.042(4) 0.036(4) 0.026(4) -0.004(4) 0.024(4) 0.006(4) C9E 0.038(4) 0.029(4) 0.027(4) -0.005(4) 0.013(4) 0.001(4) C10B 0.0213(8) 0.0200(8) 0.0203(7) 0.0006(6) 0.0114(6) -0.0015(6) C11B 0.0292(9) 0.0243(9) 0.0241(8) 0.0031(7) 0.0112(7) 0.0016(6) C12B 0.0319(10) 0.0398(11) 0.0253(9) 0.0116(9) 0.0073(8) 0.0023(8) C13B 0.0239(9) 0.0512(13) 0.0288(9) 0.0064(9) 0.0057(7) -0.0083(9) C14B 0.0248(9) 0.0391(11) 0.0369(10) -0.0061(8) 0.0118(8) -0.0093(8) C15B 0.0244(8) 0.0248(9) 0.0306(9) -0.0030(7) 0.0110(7) -0.0007(7) O1C 0.0356(7) 0.0139(6) 0.0314(7) 0.0003(5) 0.0116(6) 0.0017(5) O2C 0.0241(6) 0.0268(7) 0.0413(7) -0.0055(5) 0.0194(6) -0.0012(5) Na1C 0.0232(4) 0.0160(8) 0.0406(7) 0.0018(5) 0.0165(5) 0.0005(4) O3C 0.0411(9) 0.0363(9) 0.0386(9) 0.0056(7) 0.0109(7) -0.0016(7) C16C 0.0515(19) 0.076(3) 0.0538(19) -0.0146(17) 0.0053(15) -0.0018(16) Na1G 0.0232(4) 0.0160(8) 0.0406(7) 0.0018(5) 0.0165(5) 0.0005(4) O3G 0.047(6) 0.054(6) 0.052(6) -0.005(6) 0.006(5) -0.001(5) C16G 0.051(6) 0.057(6) 0.053(6) -0.005(6) 0.005(6) -0.004(6) O4G 0.075(19) 0.052(15) 0.079(19) -0.006(14) 0.000(15) -0.002(13) N1C 0.0213(7) 0.0192(7) 0.0304(7) 0.0018(6) 0.0112(6) -0.0021(6) N2C 0.0220(7) 0.0120(7) 0.0364(8) -0.0013(5) 0.0168(6) 0.0019(5) C1C 0.0217(8) 0.0136(7) 0.0197(7) 0.0025(6) 0.0064(6) -0.0001(6) C2C 0.0208(8) 0.0193(8) 0.0245(8) -0.0006(6) 0.0101(6) -0.0012(6) C3C 0.0214(8) 0.0113(7) 0.0218(7) -0.0003(6) 0.0114(6) 0.0019(5) C4C 0.0201(8) 0.0194(8) 0.0213(7) 0.0016(7) 0.0080(6) -0.0017(6) C5C 0.0368(12) 0.0285(10) 0.0284(10) -0.0089(9) 0.0078(9) -0.0043(8) C6C 0.0543(14) 0.0349(12) 0.0278(10) -0.0055(11) 0.0077(10) -0.0093(9) C7C 0.0440(15) 0.0375(12) 0.0224(10) 0.0112(11) 0.0095(10) -0.0013(9) C8C 0.0339(12) 0.0390(13) 0.0269(10) 0.0056(10) 0.0168(9) 0.0035(9) C9C 0.0242(9) 0.0290(10) 0.0240(9) -0.0010(8) 0.0105(8) -0.0006(8) C4F 0.0201(8) 0.0194(8) 0.0213(7) 0.0016(7) 0.0080(6) -0.0017(6) C5F 0.039(4) 0.027(4) 0.024(4) 0.000(4) 0.011(4) -0.002(4) C6F 0.046(4) 0.037(4) 0.028(4) 0.002(4) 0.013(4) -0.005(4) C7F 0.044(5) 0.037(5) 0.027(5) 0.002(5) 0.014(5) -0.002(4) C8F 0.038(5) 0.035(5) 0.027(5) -0.002(5) 0.016(4) 0.000(5) C9F 0.032(5) 0.031(5) 0.024(4) -0.004(4) 0.013(4) 0.002(4) C10C 0.0205(8) 0.0199(8) 0.0203(7) 0.0013(6) 0.0116(6) 0.0010(6) C11C 0.0282(9) 0.0286(9) 0.0261(9) 0.0041(7) 0.0113(7) 0.0050(7) C12C 0.0310(10) 0.0445(12) 0.0269(9) 0.0118(9) 0.0086(8) 0.0082(8) C13C 0.0258(9) 0.0548(13) 0.0257(9) 0.0058(9) 0.0065(7) -0.0054(9) C14C 0.0263(9) 0.0406(11) 0.0326(10) -0.0062(8) 0.0100(8) -0.0082(8) C15C 0.0240(8) 0.0265(9) 0.0273(9) -0.0025(7) 0.0103(7) 0.0004(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' 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' Na Na 0.1353 0.1239 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle C1A O1A Na1A . . 79.53(11) C2A O2A Na1C . 1_565 132.44(13) C2A O2A Na1B . 2 118.9(7) Na1C O2A Na1B 1_565 2 102.8(6) C2A O2A Na1F . 2 125.1(7) Na1C O2A Na1F 1_565 2 97.5(7) C2A O2A Na1E . 2 119.8(9) Na1C O2A Na1E 1_565 2 101.1(8) C2A O2A Na1G . 1_565 128.6(7) Na1B O2A Na1G 2 1_565 105.5(9) O2B Na1A O2C . 2 110.56(6) O2B Na1A N1A . . 135.13(7) O2C Na1A N1A 2 . 103.25(6) O2B Na1A O3A . . 111.33(7) O2C Na1A O3A 2 . 88.28(7) N1A Na1A O3A . . 98.02(6) O2B Na1A O1A . . 90.93(5) O2C Na1A O1A 2 . 152.41(6) O3A Na1A O1A . . 100.11(6) O2B Na1A C1A . . 113.80(6) O2C Na1A C1A 2 . 129.03(6) O3A Na1A C1A . . 97.78(6) O2B Na1A C16A . . 90.44(8) O2C Na1A C16A 2 . 80.38(8) N1A Na1A C16A . . 124.30(7) O3A Na1A C16A . . 26.41(7) O1A Na1A C16A . . 117.78(7) C1A Na1A C16A . . 122.22(7) O2B Na1A Na1B . 2 145.6(3) N1A Na1A Na1B . 2 64.0(4) O3A Na1A Na1B . 2 88.38(16) O1A Na1A Na1B . 2 113.8(4) C1A Na1A Na1B . 2 89.8(4) C16A Na1A Na1B . 2 97.8(3) O2C Na1A Na1C 2 2 77.55(5) N1A Na1A Na1C . 2 154.33(6) O3A Na1A Na1C . 2 107.64(6) O1A Na1A Na1C . 2 123.44(5) C1A Na1A Na1C . 2 144.19(5) C16A Na1A Na1C . 2 81.32(6) Na1B Na1A Na1C 2 2 115.2(4) C16A O3A Na1A . . 105.90(15) C16A O3A H3A . . 108.4(16) Na1A O3A H3A . . 130(2) O3A C16A H16A . . 109.5 Na1A C16A H16A . . 89.7 O3A C16A H16B . . 109.5 Na1A C16A H16B . . 155.4 H16A C16A H16B . . 109.5 O3A C16A H16C . . 109.5 Na1A C16A H16C . . 76.6 H16A C16A H16C . . 109.5 H16B C16A H16C . . 109.5 O2C Na1D O2B 2 . 119.3(6) O2C Na1D N1A 2 . 105.2(5) O2B Na1D N1A . . 135.4(6) O2C Na1D O3D 2 . 92.3(8) O2B Na1D O3D . . 76.8(7) N1A Na1D O3D . . 99.4(7) O2C Na1D O4D 2 . 82.5(8) O2B Na1D O4D . . 92.5(7) N1A Na1D O4D . . 96.5(7) O3D Na1D O4D . . 164.0(10) O2B Na1D C2C . 2 100.0(4) N1A Na1D C2C . 2 124.6(5) O3D Na1D C2C . 2 91.7(8) O4D Na1D C2C . 2 78.3(8) O2C Na1D C16D 2 . 83.3(10) O2B Na1D C16D . . 61.2(8) N1A Na1D C16D . . 125.6(7) O4D Na1D C16D . . 137.8(10) C2C Na1D C16D 2 . 75.1(9) O2C Na1D C1A 2 . 128.7(5) O2B Na1D C1A . . 111.4(5) N1A Na1D C1A . . 24.09(14) O3D Na1D C1A . . 92.2(7) O4D Na1D C1A . . 102.8(8) C2C Na1D C1A 2 . 148.4(5) C16D Na1D C1A . . 117.0(7) O2B Na1D Na1F . 2 159.2(8) N1A Na1D Na1F . 2 65.3(7) C2C Na1D Na1F 2 2 59.4(7) C1A Na1D Na1F . 2 89.3(7) O2C Na1D H4D 2 . 101.3 O2B Na1D H4D . . 85.3 N1A Na1D H4D . . 89.5 O3D Na1D H4D . . 161.3 O4D Na1D H4D . . 18.9 C2C Na1D H4D 2 . 96.8 C16D Na1D H4D . . 142.6 C1A Na1D H4D . . 89.3 Na1F Na1D H4D 2 . 93.4 C16D O3D Na1D . . 102.3(13) C16D O3D H3D . . 113(3) Na1D O3D H3D . . 128(10) O3D C16D Na1D . . 51.5(10) O3D C16D H16J . . 109.5 Na1D C16D H16J . . 95.6 O3D C16D H16K . . 109.5 Na1D C16D H16K . . 153.4 H16J C16D H16K . . 109.5 O3D C16D H16L . . 109.5 Na1D C16D H16L . . 68.3 H16J C16D H16L . . 109.5 H16K C16D H16L . . 109.5 Na1D O4D H4C . . 129.0 Na1D O4D H4D . . 87.5 H4C O4D H4D . . 120.6 C1A N1A C2A . . 107.34(14) C1A N1A Na1A . . 104.43(11) C2A N1A Na1A . . 145.65(12) C1A N1A Na1D . . 108.3(3) C2A N1A Na1D . . 144.3(3) C2A N2A C3A . . 110.88(14) C2A N2A H2A . . 121.7(16) C3A N2A H2A . . 125.7(16) O1A C1A N1A . . 125.33(16) O1A C1A C3A . . 123.83(16) N1A C1A C3A . . 110.84(14) O1A C1A Na1A . . 76.30(10) C3A C1A Na1A . . 158.30(11) O1A C1A Na1D . . 77.7(3) C3A C1A Na1D . . 158.5(3) O2A C2A N2A . . 123.38(16) O2A C2A N1A . . 124.34(16) N2A C2A N1A . . 112.28(15) N2A C2A Na1B . 2 163.6(5) N1A C2A Na1B . 2 83.9(5) N2A C3A C10A . . 112.11(14) N2A C3A C4A . . 113.74(15) C10A C3A C4A . . 108.9(2) N2A C3A C4D . . 105.5(11) C10A C3A C4D . . 113(2) N2A C3A C1A . . 98.63(13) C10A C3A C1A . . 111.19(13) C4A C3A C1A . . 112.0(3) C4D C3A C1A . . 115(3) C9A C4A C5A . . 118.50(19) C9A C4A C3A . . 121.4(3) C5A C4A C3A . . 119.9(2) C6A C5A C4A . . 120.35(19) C6A C5A H5A . . 119.8 C4A C5A H5A . . 119.8 C7A C6A C5A . . 120.23(19) C7A C6A H6A . . 119.9 C5A C6A H6A . . 119.9 C8A C7A C6A . . 119.6(2) C8A C7A H7A . . 120.2 C6A C7A H7A . . 120.2 C7A C8A C9A . . 120.4(2) C7A C8A H8A . . 119.8 C9A C8A H8A . . 119.8 C4A C9A C8A . . 120.9(2) C4A C9A H9A . . 119.5 C8A C9A H9A . . 119.5 C9D C4D C5D . . 117(2) C9D C4D C3A . . 116(2) C5D C4D C3A . . 123(2) C4D C5D C6D . . 119.5(16) C4D C5D H5D . . 120.3 C6D C5D H5D . . 120.3 C7D C6D C5D . . 121.6(18) C7D C6D H6D . . 119.2 C5D C6D H6D . . 119.2 C8D C7D C6D . . 118.3(18) C8D C7D H7D . . 120.8 C6D C7D H7D . . 120.8 C7D C8D C9D . . 120(2) C7D C8D H8D . . 120.0 C9D C8D H8D . . 120.0 C4D C9D C8D . . 122(2) C4D C9D H9D . . 119.1 C8D C9D H9D . . 119.1 C15A C10A C11A . . 118.39(18) C15A C10A C3A . . 120.85(16) C11A C10A C3A . . 120.74(16) C10A C11A C12A . . 120.6(2) C10A C11A H11A . . 119.7 C12A C11A H11A . . 119.7 C13A C12A C11A . . 120.3(2) C13A C12A H12A . . 119.9 C11A C12A H12A . . 119.9 C12A C13A C14A . . 119.7(2) C12A C13A H13A . . 120.2 C14A C13A H13A . . 120.2 C13A C14A C15A . . 120.2(2) C13A C14A H14A . . 119.9 C15A C14A H14A . . 119.9 C10A C15A C14A . . 120.86(19) C10A C15A H15A . . 119.6 C14A C15A H15A . . 119.6 O1B C1B N1B . . 125.04(16) O1B C1B C3B . . 123.78(16) N1B C1B C3B . . 111.18(14) O1B C1B Na1F . . 75.8(8) C3B C1B Na1F . . 159.4(7) O1B C1B Na1E . . 73.4(7) N1B C1B Na1E . . 51.8(7) C3B C1B Na1E . . 162.6(7) O1B C1B Na1B . . 73.5(5) N1B C1B Na1B . . 51.8(5) C3B C1B Na1B . . 162.1(5) C1B O1B Na1F . . 78.7(7) C1B O1B Na1E . . 82.2(7) C1B O1B Na1B . . 82.6(5) C2B O2B Na1D . . 134.4(4) C2B O2B Na1A . . 130.63(12) C2B O2B Na1C . 2 115.22(12) Na1A O2B Na1C . 2 114.13(7) C2B O2B Na1G . 2 120.1(7) Na1A O2B Na1G . 2 109.0(7) O2C Na1B O2A . 2_545 124.2(12) O2C Na1B N1B . . 136.9(12) O2A Na1B N1B 2_545 . 96.9(9) O2C Na1B O3B . . 87.6(6) O2A Na1B O3B 2_545 . 86.4(7) N1B Na1B O3B . . 109.2(8) O2C Na1B O4B . . 82.8(7) O2A Na1B O4B 2_545 . 84.5(6) N1B Na1B O4B . . 89.6(5) O3B Na1B O4B . . 160.0(13) O2C Na1B O1B . . 88.7(9) O2A Na1B O1B 2_545 . 146.2(11) O3B Na1B O1B . . 104.0(7) O4B Na1B O1B . . 93.3(6) O2C Na1B C1B . . 112.4(10) O2A Na1B C1B 2_545 . 122.4(10) O3B Na1B C1B . . 107.0(8) O4B Na1B C1B . . 92.9(6) O2C Na1B C2A . 2_545 103.7(10) N1B Na1B C2A . 2_545 116.9(9) O3B Na1B C2A . 2_545 84.4(7) O4B Na1B C2A . 2_545 80.9(6) O1B Na1B C2A . 2_545 165.4(8) C1B Na1B C2A . 2_545 142.3(9) O2A Na1B Na1A 2_545 2_545 84.9(8) N1B Na1B Na1A . 2_545 164.3(4) O3B Na1B Na1A . 2_545 86.5(7) O4B Na1B Na1A . 2_545 75.0(6) O1B Na1B Na1A . 2_545 127.2(8) C1B Na1B Na1A . 2_545 149.5(9) C2A Na1B Na1A 2_545 2_545 64.4(5) O2C Na1B Na1C . 2 154.8(9) N1B Na1B Na1C . 2 59.8(5) O3B Na1B Na1C . 2 105.0(8) O4B Na1B Na1C . 2 78.2(5) O1B Na1B Na1C . 2 108.6(7) C1B Na1B Na1C . 2 85.1(6) C2A Na1B Na1C 2_545 2 57.2(4) Na1A Na1B Na1C 2_545 2 118.4(7) C16B O3B Na1B . . 117.4(7) C16B O3B H3B . . 106(2) Na1B O3B H3B . . 108(6) O3B C16B H16D . . 109.5 O3B C16B H16E . . 109.5 H16D C16B H16E . . 109.5 O3B C16B H16F . . 109.5 H16D C16B H16F . . 109.5 H16E C16B H16F . . 109.5 Na1B O4B H4A . . 128(2) Na1B O4B H4B . . 110(2) H4A O4B H4B . . 106(2) O2C Na1E O2A . 2_545 121.9(16) O2C Na1E N1B . . 140.1(17) O2A Na1E N1B 2_545 . 97.4(12) O2C Na1E O3E . . 84.4(8) O2A Na1E O3E 2_545 . 103.0(10) N1B Na1E O3E . . 94.0(11) O2C Na1E O1B . . 90.1(12) O2A Na1E O1B 2_545 . 147.9(15) N1B Na1E O1B . . 50.5(7) O3E Na1E O1B . . 80.6(9) O2C Na1E C1B . . 114.4(14) O2A Na1E C1B 2_545 . 123.5(13) O3E Na1E C1B . . 86.0(9) O2C Na1E Na1G . 2 154.0(13) N1B Na1E Na1G . 2 60.0(8) O1B Na1E Na1G . 2 109.9(11) C1B Na1E Na1G . 2 86.0(9) O2C Na1E H3E . . 102.0(8) O2A Na1E H3E 2_545 . 87.2(18) N1B Na1E H3E . . 85.3(15) O1B Na1E H3E . . 88(2) C1B Na1E H3E . . 85.6(18) Na1G Na1E H3E 2 . 95.3(12) C16E O3E Na1E . . 121.7(10) C16E O3E H3E . . 107(2) Na1E O3E H3E . . 87(7) O3E C16E H16M . . 109.5 O3E C16E H16N . . 109.5 H16M C16E H16N . . 109.5 O3E C16E H16O . . 109.5 H16M C16E H16O . . 109.5 H16N C16E H16O . . 109.5 N1B Na1F O2A . 2_545 102.8(14) N1B Na1F O3F . . 93.0(10) O2A Na1F O3F 2_545 . 83.4(12) N1B Na1F O2C . . 139.0(16) O2A Na1F O2C 2_545 . 114.4(12) O3F Na1F O2C . . 107.4(13) N1B Na1F O1B . . 52.8(7) O2A Na1F O1B 2_545 . 155.3(14) O3F Na1F O1B . . 100.0(12) O2C Na1F O1B . . 88.1(12) O2A Na1F C1B 2_545 . 130.3(13) O3F Na1F C1B . . 95.5(11) O2C Na1F C1B . . 113.2(14) N1B Na1F Na1D . 2_545 168.1(10) O2A Na1F Na1D 2_545 2_545 80.9(9) O1B Na1F Na1D . 2_545 122.1(11) C1B Na1F Na1D . 2_545 147.1(13) C16F O3F Na1F . . 112.9(16) C16F O3F H3F . . 107.3 Na1F O3F H3F . . 122.6 O3F C16F H16P . . 109.5 O3F C16F H16Q . . 109.5 H16P C16F H16Q . . 109.5 O3F C16F H16R . . 109.5 H16P C16F H16R . . 109.5 H16Q C16F H16R . . 109.5 C1B N1B C2B . . 107.09(14) C1B N1B Na1F . . 102.9(10) C2B N1B Na1F . . 149.1(10) C1B N1B Na1E . . 102.0(9) C2B N1B Na1E . . 150.7(9) C1B N1B Na1B . . 102.8(6) C2B N1B Na1B . . 149.7(7) C2B N2B C3B . . 111.19(14) C2B N2B H2B . . 121.0(16) C3B N2B H2B . . 127.3(16) O2B C2B N2B . . 123.52(16) O2B C2B N1B . . 124.42(16) N2B C2B N1B . . 112.05(15) O2B C2B Na1C . 2 43.01(9) N2B C2B Na1C . 2 164.35(13) N1B C2B Na1C . 2 81.92(10) N2B C3B C10B . . 113.36(14) N2B C3B C4B . . 112.01(15) C10B C3B C4B . . 109.5(3) N2B C3B C4E . . 104.7(9) C10B C3B C4E . . 111(3) N2B C3B C1B . . 98.36(13) C10B C3B C1B . . 111.41(13) C4B C3B C1B . . 111.8(3) C4E C3B C1B . . 117(3) C5B C4B C9B . . 119.04(19) C5B C4B C3B . . 118.2(3) C9B C4B C3B . . 122.7(2) C4B C5B C6B . . 120.5(2) C4B C5B H5B . . 119.8 C6B C5B H5B . . 119.8 C7B C6B C5B . . 120.3(2) C7B C6B H6B . . 119.8 C5B C6B H6B . . 119.8 C8B C7B C6B . . 119.5(2) C8B C7B H7B . . 120.2 C6B C7B H7B . . 120.2 C7B C8B C9B . . 120.4(2) C7B C8B H8B . . 119.8 C9B C8B H8B . . 119.8 C4B C9B C8B . . 120.2(2) C4B C9B H9B . . 119.9 C8B C9B H9B . . 119.9 C9E C4E C5E . . 118.7(16) C9E C4E C3B . . 121.4(17) C5E C4E C3B . . 119.7(16) C4E C5E C6E . . 120.3(18) C4E C5E H5E . . 119.9 C6E C5E H5E . . 119.9 C7E C6E C5E . . 118.2(19) C7E C6E H6E . . 120.9 C5E C6E H6E . . 120.9 C8E C7E C6E . . 122.8(19) C8E C7E H7E . . 118.6 C6E C7E H7E . . 118.6 C7E C8E C9E . . 117.5(18) C7E C8E H8E . . 121.2 C9E C8E H8E . . 121.2 C4E C9E C8E . . 120.8(18) C4E C9E H9E . . 119.6 C8E C9E H9E . . 119.6 C15B C10B C11B . . 119.12(17) C15B C10B C3B . . 120.58(15) C11B C10B C3B . . 120.28(16) C10B C11B C12B . . 120.08(18) C10B C11B H11B . . 120.0 C12B C11B H11B . . 120.0 C13B C12B C11B . . 120.29(19) C13B C12B H12B . . 119.9 C11B C12B H12B . . 119.9 C12B C13B C14B . . 119.96(18) C12B C13B H13B . . 120.0 C14B C13B H13B . . 120.0 C13B C14B C15B . . 120.10(19) C13B C14B H14B . . 119.9 C15B C14B H14B . . 119.9 C10B C15B C14B . . 120.41(18) C10B C15B H15B . . 119.8 C14B C15B H15B . . 119.8 C1C O1C Na1G . . 74.5(6) C2C O2C Na1D . 2_545 124.7(4) C2C O2C Na1A . 2_545 128.36(12) C2C O2C Na1B . . 130.2(7) Na1A O2C Na1B 2_545 . 101.0(7) C2C O2C Na1E . . 129.3(9) C2C O2C Na1F . . 126.5(9) Na1D O2C Na1F 2_545 . 105.5(9) O2A Na1C O2B 1_545 2_545 124.52(8) O2A Na1C N1C 1_545 . 131.17(11) O2B Na1C N1C 2_545 . 97.07(9) O2A Na1C O3C 1_545 . 91.45(9) O2B Na1C O3C 2_545 . 100.09(10) N1C Na1C O3C . . 106.52(7) O2A Na1C C2B 1_545 2_545 105.14(7) O2B Na1C C2B 2_545 2_545 21.78(5) N1C Na1C C2B . 2_545 118.82(9) O3C Na1C C2B . 2_545 91.80(8) O2A Na1C C1C 1_545 . 108.64(9) O2B Na1C C1C 2_545 . 121.39(8) O3C Na1C C1C . . 101.50(7) C2B Na1C C1C 2_545 . 143.16(8) O2B Na1C Na1B 2_545 2_545 88.5(5) N1C Na1C Na1B . 2_545 168.3(3) O3C Na1C Na1B . 2_545 82.5(2) C2B Na1C Na1B 2_545 2_545 67.3(5) C1C Na1C Na1B . 2_545 147.9(4) O2A Na1C Na1A 1_545 2_545 150.31(7) N1C Na1C Na1A . 2_545 64.43(6) O3C Na1C Na1A . 2_545 108.91(7) C2B Na1C Na1A 2_545 2_545 54.42(5) C1C Na1C Na1A . 2_545 88.74(5) Na1B Na1C Na1A 2_545 2_545 120.4(5) C16C O3C Na1C . . 110.32(19) C16C O3C H3C . . 109.1(17) Na1C O3C H3C . . 106(2) O3C C16C H16G . . 109.5 O3C C16C H16H . . 109.5 H16G C16C H16H . . 109.5 O3C C16C H16I . . 109.5 H16G C16C H16I . . 109.5 H16H C16C H16I . . 109.5 N1C Na1G O2B . 2_545 102.1(12) N1C Na1G O3G . . 95.7(10) O2B Na1G O3G 2_545 . 95.8(11) N1C Na1G O2A . 1_545 130.2(13) O2B Na1G O2A 2_545 1_545 114.0(10) N1C Na1G O4G . . 95.5(11) O2B Na1G O4G 2_545 . 66.4(9) O3G Na1G O4G . . 160.6(16) O2A Na1G O4G 1_545 . 70.9(8) N1C Na1G C1C . . 25.9(4) O2B Na1G C1C 2_545 . 127.6(11) O3G Na1G C1C . . 95.5(10) O2A Na1G C1C 1_545 . 108.0(11) O4G Na1G C1C . . 101.5(10) N1C Na1G O1C . . 50.2(6) O2B Na1G O1C 2_545 . 151.0(12) O3G Na1G O1C . . 95.6(10) O2A Na1G O1C 1_545 . 85.7(9) O4G Na1G O1C . . 103.8(10) N1C Na1G Na1E . 2_545 163.5(10) O2B Na1G Na1E 2_545 2_545 81.7(9) O2A Na1G Na1E 1_545 2_545 37.1(6) C1C Na1G Na1E . 2_545 145.2(11) O1C Na1G Na1E . 2_545 122.3(10) C16G O3G Na1G . . 105.9(19) C16G O3G H3G . . 111.9 Na1G O3G H3G . . 102.7 O3G C16G H16S . . 109.5 O3G C16G H16T . . 109.5 H16S C16G H16T . . 109.5 O3G C16G H16U . . 109.5 H16S C16G H16U . . 109.5 H16T C16G H16U . . 109.5 Na1G O4G H4E . . 102.1 Na1G O4G H4F . . 113.7 H4E O4G H4F . . 120.2 C1C N1C C2C . . 107.18(14) C1C N1C Na1G . . 109.5(9) C2C N1C Na1G . . 143.1(9) C1C N1C Na1C . . 108.94(12) C2C N1C Na1C . . 143.88(13) C2C N2C C3C . . 111.17(14) C2C N2C H2C . . 121.2(16) C3C N2C H2C . . 125.4(16) O1C C1C N1C . . 125.68(16) O1C C1C C3C . . 123.32(15) N1C C1C C3C . . 110.99(14) O1C C1C Na1G . . 81.1(6) C3C C1C Na1G . . 155.3(6) O1C C1C Na1C . . 79.01(11) N1C C1C Na1C . . 46.68(9) C3C C1C Na1C . . 157.67(12) O2C C2C N2C . . 123.39(16) O2C C2C N1C . . 124.63(16) N2C C2C N1C . . 111.98(15) N2C C2C Na1D . 2_545 158.9(3) N1C C2C Na1D . 2_545 89.1(3) N2C C3C C10C . . 111.96(13) N2C C3C C4C . . 112.03(15) C10C C3C C4C . . 112.44(15) N2C C3C C4F . . 117.1(9) C10C C3C C4F . . 108.7(9) N2C C3C C1C . . 98.54(13) C10C C3C C1C . . 111.23(13) C4C C3C C1C . . 109.83(15) C4F C3C C1C . . 109.0(10) C9C C4C C5C . . 118.91(19) C9C C4C C3C . . 120.71(19) C5C C4C C3C . . 120.3(2) C4C C5C C6C . . 120.1(2) C4C C5C H5C . . 120.0 C6C C5C H5C . . 120.0 C7C C6C C5C . . 120.8(2) C7C C6C H6C . . 119.6 C5C C6C H6C . . 119.6 C6C C7C C8C . . 119.5(2) C6C C7C H7C . . 120.2 C8C C7C H7C . . 120.2 C7C C8C C9C . . 119.9(2) C7C C8C H8C . . 120.0 C9C C8C H8C . . 120.0 C4C C9C C8C . . 120.8(2) C4C C9C H9C . . 119.6 C8C C9C H9C . . 119.6 C5F C4F C9F . . 117.2(15) C5F C4F C3C . . 120.9(17) C9F C4F C3C . . 121.9(17) C4F C5F C6F . . 122.1(16) C4F C5F H5F . . 119.0 C6F C5F H5F . . 119.0 C7F C6F C5F . . 118.3(18) C7F C6F H6F . . 120.8 C5F C6F H6F . . 120.8 C8F C7F C6F . . 121(2) C8F C7F H7F . . 119.7 C6F C7F H7F . . 119.7 C7F C8F C9F . . 120.0(19) C7F C8F H8F . . 120.0 C9F C8F H8F . . 120.0 C4F C9F C8F . . 121.1(17) C4F C9F H9F . . 119.4 C8F C9F H9F . . 119.4 C15C C10C C11C . . 118.32(17) C15C C10C C3C . . 122.61(15) C11C C10C C3C . . 119.06(16) C12C C11C C10C . . 120.82(19) C12C C11C H11C . . 119.6 C10C C11C H11C . . 119.6 C13C C12C C11C . . 120.27(19) C13C C12C H12C . . 119.9 C11C C12C H12C . . 119.9 C12C C13C C14C . . 119.78(19) C12C C13C H13C . . 120.1 C14C C13C H13C . . 120.1 C13C C14C C15C . . 120.2(2) C13C C14C H14C . . 119.9 C15C C14C H14C . . 119.9 C10C C15C C14C . . 120.63(18) C10C C15C H15C . . 119.7 C14C C15C H15C . . 119.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance O1A C1A . 1.241(2) O1A Na1A . 2.9433(17) O2A C2A . 1.250(2) O2A Na1C 1_565 2.254(2) O2A Na1B 2 2.32(3) O2A Na1F 2 2.36(4) O2A Na1E 2 2.36(4) O2A Na1G 1_565 2.47(3) Na1A O2B . 2.2580(17) Na1A O2C 2 2.2817(16) Na1A N1A . 2.3488(17) Na1A O3A . 2.3661(19) Na1A C1A . 2.9790(19) Na1A C16A . 3.077(3) Na1A Na1B 2 3.53(3) Na1A Na1C 2 3.819(2) O3A C16A . 1.423(3) O3A H3A . 0.864(17) C16A H16A . 0.9800 C16A H16B . 0.9800 C16A H16C . 0.9800 Na1D O2C 2 2.144(13) Na1D O2B . 2.179(13) Na1D N1A . 2.422(13) Na1D O3D . 2.487(17) Na1D O4D . 2.495(18) Na1D C2C 2 3.032(13) Na1D C16D . 3.106(18) Na1D C1A . 3.113(13) Na1D Na1F 2 3.70(3) Na1D H4D . 2.5982 O3D C16D . 1.406(19) O3D H3D . 0.84(2) C16D H16J . 0.9800 C16D H16K . 0.9800 C16D H16L . 0.9800 O4D H4C . 0.8402 O4D H4D . 0.8410 N1A C1A . 1.338(2) N1A C2A . 1.369(2) N2A C2A . 1.353(2) N2A C3A . 1.447(2) N2A H2A . 0.874(16) C1A C3A . 1.560(2) C2A Na1B 2 3.12(3) C3A C10A . 1.539(2) C3A C4A . 1.538(3) C3A C4D . 1.551(15) C4A C9A . 1.380(3) C4A C5A . 1.397(4) C5A C6A . 1.397(3) C5A H5A . 0.9500 C6A C7A . 1.384(3) C6A H6A . 0.9500 C7A C8A . 1.371(3) C7A H7A . 0.9500 C8A C9A . 1.397(3) C8A H8A . 0.9500 C9A H9A . 0.9500 C4D C9D . 1.372(18) C4D C5D . 1.400(19) C5D C6D . 1.400(17) C5D H5D . 0.9500 C6D C7D . 1.393(18) C6D H6D . 0.9500 C7D C8D . 1.362(19) C7D H7D . 0.9500 C8D C9D . 1.412(18) C8D H8D . 0.9500 C9D H9D . 0.9500 C10A C15A . 1.391(3) C10A C11A . 1.393(3) C11A C12A . 1.398(3) C11A H11A . 0.9500 C12A C13A . 1.380(4) C12A H12A . 0.9500 C13A C14A . 1.383(4) C13A H13A . 0.9500 C14A C15A . 1.395(3) C14A H14A . 0.9500 C15A H15A . 0.9500 C1B O1B . 1.239(2) C1B N1B . 1.339(2) C1B C3B . 1.556(2) C1B Na1F . 2.83(3) C1B Na1E . 2.97(4) C1B Na1B . 3.04(3) O1B Na1F . 2.79(4) O1B Na1E . 2.87(4) O1B Na1B . 2.94(3) O2B C2B . 1.247(2) O2B Na1C 2 2.293(3) O2B Na1G 2 2.32(3) Na1B O2C . 2.29(3) Na1B N1B . 2.44(3) Na1B O3B . 2.495(10) Na1B O4B . 2.533(11) Na1B Na1C 2 3.58(3) O3B C16B . 1.510(9) O3B H3B . 0.84(2) C16B H16D . 0.9800 C16B H16E . 0.9800 C16B H16F . 0.9800 O4B H4A . 0.858(17) O4B H4B . 0.854(18) Na1E O2C . 2.30(4) Na1E N1B . 2.39(4) Na1E O3E . 2.506(13) Na1E Na1G 2 3.80(4) Na1E H3E . 2.61(11) O3E C16E . 1.453(12) O3E H3E . 0.86(2) C16E H16M . 0.9800 C16E H16N . 0.9800 C16E H16O . 0.9800 Na1F N1B . 2.21(3) Na1F O3F . 2.495(17) Na1F O2C . 2.49(3) O3F C16F . 1.469(15) O3F H3F . 0.8423 C16F H16P . 0.9800 C16F H16Q . 0.9800 C16F H16R . 0.9800 N1B C2B . 1.371(2) N2B C2B . 1.352(2) N2B C3B . 1.445(2) N2B H2B . 0.881(16) C2B Na1C 2 3.041(3) C3B C10B . 1.531(2) C3B C4B . 1.538(3) C3B C4E . 1.553(14) C4B C5B . 1.385(4) C4B C9B . 1.387(4) C5B C6B . 1.390(3) C5B H5B . 0.9500 C6B C7B . 1.381(4) C6B H6B . 0.9500 C7B C8B . 1.377(4) C7B H7B . 0.9500 C8B C9B . 1.395(3) C8B H8B . 0.9500 C9B H9B . 0.9500 C4E C9E . 1.379(18) C4E C5E . 1.391(18) C5E C6E . 1.407(17) C5E H5E . 0.9500 C6E C7E . 1.379(18) C6E H6E . 0.9500 C7E C8E . 1.371(18) C7E H7E . 0.9500 C8E C9E . 1.414(17) C8E H8E . 0.9500 C9E H9E . 0.9500 C10B C15B . 1.391(2) C10B C11B . 1.393(2) C11B C12B . 1.396(3) C11B H11B . 0.9500 C12B C13B . 1.378(3) C12B H12B . 0.9500 C13B C14B . 1.384(3) C13B H13B . 0.9500 C14B C15B . 1.391(3) C14B H14B . 0.9500 C15B H15B . 0.9500 O1C C1C . 1.240(2) O1C Na1G . 2.97(3) O2C C2C . 1.245(2) Na1C N1C . 2.361(2) Na1C O3C . 2.393(2) Na1C C1C . 3.070(2) O3C C16C . 1.403(4) O3C H3C . 0.896(17) C16C H16G . 0.9800 C16C H16H . 0.9800 C16C H16I . 0.9800 Na1G N1C . 2.16(3) Na1G O3G . 2.379(18) Na1G O4G . 2.85(4) Na1G C1C . 2.90(3) O3G C16G . 1.424(17) O3G H3G . 0.8387 C16G H16S . 0.9800 C16G H16T . 0.9800 C16G H16U . 0.9800 O4G H4E . 0.8405 O4G H4F . 0.8425 N1C C1C . 1.340(2) N1C C2C . 1.372(2) N2C C2C . 1.352(2) N2C C3C . 1.444(2) N2C H2C . 0.876(16) C1C C3C . 1.557(2) C3C C10C . 1.535(2) C3C C4C . 1.538(3) C3C C4F . 1.546(14) C4C C9C . 1.388(3) C4C C5C . 1.391(3) C5C C6C . 1.396(3) C5C H5C . 0.9500 C6C C7C . 1.380(4) C6C H6C . 0.9500 C7C C8C . 1.383(4) C7C H7C . 0.9500 C8C C9C . 1.398(3) C8C H8C . 0.9500 C9C H9C . 0.9500 C4F C5F . 1.376(17) C4F C9F . 1.386(17) C5F C6F . 1.408(17) C5F H5F . 0.9500 C6F C7F . 1.368(18) C6F H6F . 0.9500 C7F C8F . 1.365(18) C7F H7F . 0.9500 C8F C9F . 1.396(17) C8F H8F . 0.9500 C9F H9F . 0.9500 C10C C15C . 1.394(2) C10C C11C . 1.395(2) C11C C12C . 1.390(3) C11C H11C . 0.9500 C12C C13C . 1.380(3) C12C H12C . 0.9500 C13C C14C . 1.382(3) C13C H13C . 0.9500 C14C C15C . 1.396(3) C14C H14C . 0.9500 C15C H15C . 0.9500 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion Na1A O1A C1A N1A . . 9.09(16) Na1A O1A C1A C3A . . -171.08(16) C2A N1A C1A O1A . . -178.36(17) Na1A N1A C1A O1A . . -11.6(2) Na1D N1A C1A O1A . . 0.0(3) C2A N1A C1A C3A . . 1.80(19) Na1A N1A C1A C3A . . 168.55(10) Na1D N1A C1A C3A . . -179.9(3) C2A N1A C1A Na1A . . -166.75(17) C2A N1A C1A Na1D . . -178.3(3) Na1C O2A C2A N2A 1_565 . 27.4(3) Na1B O2A C2A N2A 2 . 175.4(3) Na1F O2A C2A N2A 2 . 176.5(7) Na1E O2A C2A N2A 2 . 172.9(4) Na1G O2A C2A N2A 1_565 . 29.2(8) Na1C O2A C2A N1A 1_565 . -152.93(15) Na1B O2A C2A N1A 2 . -5.0(3) Na1F O2A C2A N1A 2 . -3.8(8) Na1E O2A C2A N1A 2 . -7.5(4) Na1G O2A C2A N1A 1_565 . -151.2(7) Na1C O2A C2A Na1B 1_565 2 -148.0(3) C3A N2A C2A O2A . . -179.82(16) C3A N2A C2A N1A . . 0.5(2) C3A N2A C2A Na1B . 2 -169.2(9) C1A N1A C2A O2A . . 178.85(17) Na1A N1A C2A O2A . . 22.0(3) Na1D N1A C2A O2A . . 1.6(5) C1A N1A C2A N2A . . -1.5(2) Na1A N1A C2A N2A . . -158.30(16) Na1D N1A C2A N2A . . -178.7(5) C1A N1A C2A Na1B . 2 175.6(2) Na1A N1A C2A Na1B . 2 18.8(3) C2A N2A C3A C10A . . -116.61(16) C2A N2A C3A C4A . . 119.3(3) C2A N2A C3A C4D . . 119(3) C2A N2A C3A C1A . . 0.54(17) O1A C1A C3A N2A . . 178.70(16) N1A C1A C3A N2A . . -1.44(17) Na1A C1A C3A N2A . . 22.8(3) Na1D C1A C3A N2A . . -1.7(6) O1A C1A C3A C10A . . -63.4(2) N1A C1A C3A C10A . . 116.41(15) Na1A C1A C3A C10A . . 140.6(3) Na1D C1A C3A C10A . . 116.2(6) O1A C1A C3A C4A . . 58.7(2) N1A C1A C3A C4A . . -121.49(18) Na1A C1A C3A C4A . . -97.3(3) O1A C1A C3A C4D . . 67.1(13) N1A C1A C3A C4D . . -113.1(13) N2A C3A C4A C9A . . -158.3(4) C10A C3A C4A C9A . . 75.9(5) C1A C3A C4A C9A . . -47.5(5) N2A C3A C4A C5A . . 26.2(5) C10A C3A C4A C5A . . -99.7(4) C1A C3A C4A C5A . . 136.9(4) C9A C4A C5A C6A . . 1.3(6) C3A C4A C5A C6A . . 177.0(3) C4A C5A C6A C7A . . -0.2(4) C5A C6A C7A C8A . . -1.2(4) C6A C7A C8A C9A . . 1.4(5) C5A C4A C9A C8A . . -1.0(6) C3A C4A C9A C8A . . -176.7(3) C7A C8A C9A C4A . . -0.3(6) N2A C3A C4D C9D . . -177(5) C10A C3A C4D C9D . . 60(6) C1A C3A C4D C9D . . -70(6) N2A C3A C4D C5D . . -18(7) C10A C3A C4D C5D . . -141(5) C1A C3A C4D C5D . . 90(6) C9D C4D C5D C6D . . -12(8) C3A C4D C5D C6D . . -171(4) C4D C5D C6D C7D . . 6(6) C5D C6D C7D C8D . . -1(5) C6D C7D C8D C9D . . 2(6) C5D C4D C9D C8D . . 14(9) C3A C4D C9D C8D . . 174(4) C7D C8D C9D C4D . . -9(8) N2A C3A C10A C15A . . 161.60(15) C4A C3A C10A C15A . . -71.7(2) C4D C3A C10A C15A . . -79(2) C1A C3A C10A C15A . . 52.3(2) N2A C3A C10A C11A . . -20.2(2) C4A C3A C10A C11A . . 106.6(2) C4D C3A C10A C11A . . 99(2) C1A C3A C10A C11A . . -129.52(17) C15A C10A C11A C12A . . -0.7(3) C3A C10A C11A C12A . . -178.94(17) C10A C11A C12A C13A . . 0.1(3) C11A C12A C13A C14A . . 0.4(3) C12A C13A C14A C15A . . -0.3(3) C11A C10A C15A C14A . . 0.8(3) C3A C10A C15A C14A . . 179.04(17) C13A C14A C15A C10A . . -0.3(3) N1B C1B O1B Na1F . . 6.9(5) C3B C1B O1B Na1F . . -173.2(5) N1B C1B O1B Na1E . . 3.6(3) C3B C1B O1B Na1E . . -176.6(3) N1B C1B O1B Na1B . . 5.3(3) C3B C1B O1B Na1B . . -174.9(3) O1B C1B N1B C2B . . 178.70(18) C3B C1B N1B C2B . . -1.2(2) Na1F C1B N1B C2B . . -172.5(7) Na1E C1B N1B C2B . . -176.9(4) Na1B C1B N1B C2B . . -174.9(3) O1B C1B N1B Na1F . . -8.8(7) C3B C1B N1B Na1F . . 171.3(6) O1B C1B N1B Na1E . . -4.4(4) C3B C1B N1B Na1E . . 175.7(4) O1B C1B N1B Na1B . . -6.4(4) C3B C1B N1B Na1B . . 173.7(3) Na1D O2B C2B N2B . . -7.8(5) Na1A O2B C2B N2B . . 8.5(3) Na1C O2B C2B N2B 2 . -169.46(15) Na1G O2B C2B N2B 2 . -164.1(6) Na1D O2B C2B N1B . . 171.8(4) Na1A O2B C2B N1B . . -171.88(14) Na1C O2B C2B N1B 2 . 10.1(3) Na1G O2B C2B N1B 2 . 15.5(6) Na1A O2B C2B Na1C . 2 178.0(2) C3B N2B C2B O2B . . -177.05(17) C3B N2B C2B N1B . . 3.3(2) C3B N2B C2B Na1C . 2 155.4(4) C1B N1B C2B O2B . . 179.13(19) Na1F N1B C2B O2B . . 13.6(14) Na1E N1B C2B O2B . . 5.4(8) Na1B N1B C2B O2B . . 9.1(6) C1B N1B C2B N2B . . -1.3(2) Na1F N1B C2B N2B . . -166.8(14) Na1E N1B C2B N2B . . -175.0(7) Na1B N1B C2B N2B . . -171.3(5) C1B N1B C2B Na1C . 2 -173.92(13) Na1B N1B C2B Na1C . 2 16.0(6) C2B N2B C3B C10B . . -121.26(16) C2B N2B C3B C4B . . 114.2(3) C2B N2B C3B C4E . . 118(4) C2B N2B C3B C1B . . -3.53(18) O1B C1B C3B N2B . . -177.01(17) N1B C1B C3B N2B . . 2.84(18) Na1F C1B C3B N2B . . 22.0(17) Na1E C1B C3B N2B . . 14.1(9) Na1B C1B C3B N2B . . 19.0(7) O1B C1B C3B C10B . . -57.8(2) N1B C1B C3B C10B . . 122.05(16) Na1F C1B C3B C10B . . 141.2(17) Na1E C1B C3B C10B . . 133.3(9) Na1B C1B C3B C10B . . 138.2(7) O1B C1B C3B C4B . . 65.2(3) N1B C1B C3B C4B . . -115.0(2) Na1B C1B C3B C4B . . -98.8(7) O1B C1B C3B C4E . . 71.6(15) N1B C1B C3B C4E . . -108.5(15) Na1E C1B C3B C4E . . -97.3(17) N2B C3B C4B C5B . . 37.0(6) C10B C3B C4B C5B . . -89.7(4) C1B C3B C4B C5B . . 146.3(4) N2B C3B C4B C9B . . -145.0(4) C10B C3B C4B C9B . . 88.3(5) C1B C3B C4B C9B . . -35.7(5) C9B C4B C5B C6B . . 0.6(7) C3B C4B C5B C6B . . 178.7(3) C4B C5B C6B C7B . . -0.6(5) C5B C6B C7B C8B . . 0.4(4) C6B C7B C8B C9B . . -0.2(5) C5B C4B C9B C8B . . -0.4(7) C3B C4B C9B C8B . . -178.4(4) C7B C8B C9B C4B . . 0.2(5) N2B C3B C4E C9E . . 173(6) C10B C3B C4E C9E . . 51(7) C1B C3B C4E C9E . . -79(7) N2B C3B C4E C5E . . -1(7) C10B C3B C4E C5E . . -124(6) C1B C3B C4E C5E . . 107(6) C9E C4E C5E C6E . . 13(9) C3B C4E C5E C6E . . -172(4) C4E C5E C6E C7E . . -7(6) C5E C6E C7E C8E . . 3(6) C6E C7E C8E C9E . . -4(6) C5E C4E C9E C8E . . -15(9) C3B C4E C9E C8E . . 170(5) C7E C8E C9E C4E . . 11(6) N2B C3B C10B C15B . . 169.05(15) C4B C3B C10B C15B . . -65.0(2) C4E C3B C10B C15B . . -74(2) C1B C3B C10B C15B . . 59.2(2) N2B C3B C10B C11B . . -12.9(2) C4B C3B C10B C11B . . 113.0(2) C4E C3B C10B C11B . . 105(2) C1B C3B C10B C11B . . -122.70(16) C15B C10B C11B C12B . . -2.1(3) C3B C10B C11B C12B . . 179.82(16) C10B C11B C12B C13B . . 0.2(3) C11B C12B C13B C14B . . 1.6(3) C12B C13B C14B C15B . . -1.5(3) C11B C10B C15B C14B . . 2.1(3) C3B C10B C15B C14B . . -179.79(16) C13B C14B C15B C10B . . -0.3(3) Na1G O1C C1C N1C . . 2.8(4) Na1G O1C C1C C3C . . -176.2(4) C2C N1C C1C O1C . . -179.42(16) Na1G N1C C1C O1C . . -3.9(6) Na1C N1C C1C O1C . . 1.1(2) C2C N1C C1C C3C . . -0.40(18) Na1G N1C C1C C3C . . 175.2(6) Na1C N1C C1C C3C . . -179.84(11) C2C N1C C1C Na1G . . -175.6(6) C2C N1C C1C Na1C . . 179.44(18) Na1D O2C C2C N2C 2_545 . 178.3(4) Na1A O2C C2C N2C 2_545 . -167.07(13) Na1B O2C C2C N2C . . 21.8(4) Na1E O2C C2C N2C . . 18.6(5) Na1F O2C C2C N2C . . 21.9(7) Na1D O2C C2C N1C 2_545 . -1.5(4) Na1A O2C C2C N1C 2_545 . 13.2(3) Na1B O2C C2C N1C . . -158.0(4) Na1E O2C C2C N1C . . -161.2(5) Na1F O2C C2C N1C . . -157.9(7) Na1F O2C C2C Na1D . 2_545 -156.3(8) C3C N2C C2C O2C . . -176.03(16) C3C N2C C2C N1C . . 3.8(2) C3C N2C C2C Na1D . 2_545 -173.2(6) C1C N1C C2C O2C . . 177.79(17) Na1G N1C C2C O2C . . 4.8(10) Na1C N1C C2C O2C . . -3.1(3) C1C N1C C2C N2C . . -2.0(2) Na1G N1C C2C N2C . . -175.0(9) Na1C N1C C2C N2C . . 177.09(16) C1C N1C C2C Na1D . 2_545 176.9(2) C2C N2C C3C C10C . . -120.62(15) C2C N2C C3C C4C . . 112.00(18) C2C N2C C3C C4F . . 112.9(11) C2C N2C C3C C1C . . -3.53(17) O1C C1C C3C N2C . . -178.58(16) N1C C1C C3C N2C . . 2.37(17) Na1G C1C C3C N2C . . 10.5(11) Na1C C1C C3C N2C . . 2.1(3) O1C C1C C3C C10C . . -60.9(2) N1C C1C C3C C10C . . 120.02(15) Na1G C1C C3C C10C . . 128.2(10) Na1C C1C C3C C10C . . 119.7(3) O1C C1C C3C C4C . . 64.2(2) N1C C1C C3C C4C . . -114.85(17) Na1C C1C C3C C4C . . -115.2(3) O1C C1C C3C C4F . . 58.8(10) N1C C1C C3C C4F . . -120.2(9) Na1G C1C C3C C4F . . -112.0(14) N2C C3C C4C C9C . . 174.6(2) C10C C3C C4C C9C . . 47.5(3) C1C C3C C4C C9C . . -77.0(3) N2C C3C C4C C5C . . -7.5(3) C10C C3C C4C C5C . . -134.6(2) C1C C3C C4C C5C . . 101.0(3) C9C C4C C5C C6C . . 0.8(4) C3C C4C C5C C6C . . -177.2(2) C4C C5C C6C C7C . . -0.1(4) C5C C6C C7C C8C . . -1.0(4) C6C C7C C8C C9C . . 1.3(4) C5C C4C C9C C8C . . -0.4(4) C3C C4C C9C C8C . . 177.6(2) C7C C8C C9C C4C . . -0.6(4) N2C C3C C4F C5F . . 28(2) C10C C3C C4F C5F . . -100.3(17) C1C C3C C4F C5F . . 138.4(17) N2C C3C C4F C9F . . -153.0(16) C10C C3C C4F C9F . . 78.9(19) C1C C3C C4F C9F . . -42(2) C9F C4F C5F C6F . . -6(3) C3C C4F C5F C6F . . 173(3) C4F C5F C6F C7F . . 10(4) C5F C6F C7F C8F . . -8(5) C6F C7F C8F C9F . . 3(6) C5F C4F C9F C8F . . 1(3) C3C C4F C9F C8F . . -178(3) C7F C8F C9F C4F . . 1(5) N2C C3C C10C C15C . . 153.65(16) C4C C3C C10C C15C . . -79.2(2) C4F C3C C10C C15C . . -75.5(10) C1C C3C C10C C15C . . 44.5(2) N2C C3C C10C C11C . . -27.6(2) C4C C3C C10C C11C . . 99.60(19) C4F C3C C10C C11C . . 103.3(10) C1C C3C C10C C11C . . -136.74(15) C15C C10C C11C C12C . . -1.4(3) C3C C10C C11C C12C . . 179.72(16) C10C C11C C12C C13C . . 1.0(3) C11C C12C C13C C14C . . 0.1(3) C12C C13C C14C C15C . . -0.8(3) C11C C10C C15C C14C . . 0.7(3) C3C C10C C15C C14C . . 179.52(16) C13C C14C C15C C10C . . 0.4(3) _cod_database_fobs_code 2021740