#------------------------------------------------------------------------------
#$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
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-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
-7 7 18 21.5069 2.39632 5
-6 -7 18 1.00705 1.26190 5
-6 7 18 -0.3685 1.03440 5
6 7 -18 0.60387 1.02306 2
-5 -7 18 2.45039 1.34044 5
5 7 -18 1.18281 1.41161 2
-5 7 18 0.27176 1.03269 5
-4 -7 18 0.80241 1.25977 5
-4 7 18 0.42047 1.56444 5
4 7 -18 1.80825 1.63165 2
-3 -7 18 -0.6893 1.04361 5
-3 7 18 -0.5198 0.72560 5
-2 -7 18 9.66282 1.58221 5
2 7 -18 6.02816 1.24570 2
-2 7 18 2.36538 1.11842 5
-1 -7 18 17.9952 1.77334 5
1 7 -18 16.4349 1.65515 2
0 -7 18 0.62427 0.77154 5
0 7 -18 1.23705 0.77870 2
-1 7 -18 23.0617 1.69055 2
-10 8 18 19.1154 1.79601 5
-9 8 18 1.66674 1.01339 5
9 8 -18 1.84162 0.81411 2
-8 -8 18 4.52015 1.04989 5
-8 8 18 4.56332 1.31084 5
8 8 -18 4.22568 1.01050 2
-7 -8 18 -0.4195 0.87416 5
-7 8 18 1.36609 1.22338 5
7 8 -18 2.10043 0.95833 2
-6 -8 18 14.1676 2.50874 5
6 8 -18 12.1674 1.48798 2
-6 8 18 12.3558 2.52757 5
-5 -8 18 0.95658 1.13645 5
-5 8 18 3.73925 1.22972 5
5 8 -18 1.15787 0.85749 2
-4 -8 18 3.05824 1.19979 5
-4 8 18 3.89891 1.08183 5
4 8 -18 3.97466 1.14430 2
-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
-5 -2 19 6.09259 1.54796 5
-5 2 19 8.22252 1.58006 5
-4 -2 19 0.08499 1.06876 5
-4 2 19 1.16407 1.18407 5
-3 -2 19 2.29757 1.52611 5
-3 2 19 -0.6947 0.77295 5
-2 -2 19 1.70168 0.91677 5
-2 2 19 -0.0992 0.68881 5
-1 -2 19 2.16436 0.80215 5
-10 -3 19 24.2377 1.76542 5
-10 3 19 24.2146 1.99399 5
-9 -3 19 4.19540 1.02220 5
-9 3 19 4.53425 1.18692 5
-8 -3 19 21.5371 2.50971 5
-8 3 19 18.8885 2.55455 5
-7 -3 19 28.5717 2.41021 5
-7 3 19 24.2836 2.28372 5
-6 -3 19 0.98599 1.15932 5
-6 3 19 0.80680 1.06827 5
-5 -3 19 1.67127 1.21070 5
-5 3 19 1.45545 1.22757 5
-4 -3 19 63.4485 3.41533 5
-4 3 19 56.9649 3.66152 5
-3 3 19 68.6267 3.12414 5
-2 -3 19 1.24448 0.85344 5
-2 3 19 0.48508 0.97847 5
-1 -3 19 23.3225 1.91669 5
-10 4 19 15.6607 1.60634 5
-9 -4 19 18.9418 1.60012 5
-9 4 19 17.3130 1.76704 5
-8 -4 19 2.41522 1.01950 5
-8 4 19 1.20973 1.23628 5
-7 -4 19 5.07199 1.79125 5
-7 4 19 6.00172 1.97507 5
-6 -4 19 1.87188 1.35586 5
-6 4 19 -0.0423 1.06981 5
-5 -4 19 0.76665 1.01846 5
-5 4 19 0.02989 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