#------------------------------------------------------------------------------
#$Date: 2019-09-07 06:47:59 +0300 (Sat, 07 Sep 2019) $
#$Revision: 218065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021764.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_2021764
loop_
_publ_author_name
'Asano, Akiko'
'Matsuoka, Shiori'
'Minami, Chisato'
'Kato, Takuma'
'Doi, Mitsinobu'
_publ_section_title
;
[Leu^2^]Gramicidin S preserves the structural properties of its parent
peptide and forms helically aligned \b-sheets
;
_journal_coeditor_code JX3048
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619011872
_journal_volume 75
_journal_year 2019
_chemical_absolute_configuration rm
_chemical_compound_source synthesis
_chemical_formula_iupac 'C62 H94 N10 O10, 1.296C3 H8 O, 1.403H2 O'
_chemical_formula_moiety
'C62 H94 N10 O10, 1.296(C3 H8 O), 1.403(H2 O)'
_chemical_formula_sum 'C65.89 H107.18 N10 O12.7'
_chemical_formula_weight 1242.67
_chemical_name_systematic
;
[Leu^2^]Gramicidin S
;
_space_group_crystal_system triclinic
_space_group_IT_number 1
_space_group_name_Hall 'P 1'
_space_group_name_H-M_alt 'P 1'
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2016/4
_cell_angle_alpha 93.2840(10)
_cell_angle_beta 101.4410(10)
_cell_angle_gamma 113.3300(10)
_cell_formula_units_Z 3
_cell_length_a 14.43540(10)
_cell_length_b 14.46170(10)
_cell_length_c 28.6558(2)
_cell_measurement_reflns_used 50966
_cell_measurement_temperature 103(2)
_cell_measurement_theta_max 74.1220
_cell_measurement_theta_min 3.1810
_cell_volume 5322.26(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 103(2)
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'XtaLAB P200K'
_diffrn_measurement_method \w-scan
_diffrn_radiation_source 'rotating anode'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0218
_diffrn_reflns_av_unetI/netI 0.0252
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 61807
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.249
_diffrn_reflns_theta_min 3.183
_exptl_absorpt_coefficient_mu 0.653
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.89449
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.163
_exptl_crystal_description plate
_exptl_crystal_F_000 2022
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.38
_exptl_crystal_size_min 0.07
_refine_diff_density_max 0.555
_refine_diff_density_min -0.464
_refine_ls_abs_structure_details
;
Flack x determined using 6639 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013).
This peptide was synthesized from the known-chiral amino acids;
therefore, the whole sphere data were not measured (36% of Friedels).
;
_refine_ls_abs_structure_Flack 0.01(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.899
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 2530
_refine_ls_number_reflns 26402
_refine_ls_number_restraints 217
_refine_ls_restrained_S_all 0.940
_refine_ls_R_factor_all 0.0351
_refine_ls_R_factor_gt 0.0345
_refine_ls_shift/su_max 2.392
_refine_ls_shift/su_mean 0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+2.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0907
_refine_ls_wR_factor_ref 0.0913
_reflns_number_gt 25914
_reflns_number_total 26402
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3048sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 5322.25(8)
_cod_original_formula_sum 'C65.89 H107.18 N10 O12.70'
_cod_database_code 2021764
_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_hkl_file
;
-17 2 3 1741.76 70.6040 28
-17 2 4 625.376 45.5513 28
-17 2 6 490.916 42.1016 28
-17 2 7 233.173 33.7836 28
-17 2 8 259.219 34.0661 28
-17 2 9 511.770 40.0347 28
-17 2 10 38.2047 24.9991 28
-17 3 1 1391.71 64.2869 28
-17 3 2 1179.28 61.7226 28
-17 3 3 893.917 55.0748 28
-17 3 6 4701.41 151.600 28
-17 3 7 386.494 42.2830 28
-17 3 8 680.918 50.4541 28
-17 3 9 58.1920 30.3458 28
-17 3 10 1594.62 72.3411 28
-17 3 11 2123.42 81.9795 28
-17 3 12 3021.08 100.258 28
-17 4 -1 259.704 31.6269 16
-17 4 -1 246.875 32.0901 28
-17 4 0 633.963 47.6689 28
-17 4 0 571.686 41.4196 16
-17 4 1 137.879 30.5833 16
-17 4 1 151.427 36.0293 28
-17 4 2 823.388 57.7379 28
-17 4 2 812.959 48.8802 16
-17 4 3 1144.91 67.9984 28
-17 4 3 1129.13 55.9297 16
-17 4 4 280.973 31.5322 16
-17 4 5 2209.87 96.2004 28
-17 4 6 6423.15 198.377 28
-17 4 7 730.607 56.9072 28
-17 4 8 2491.55 101.419 28
-17 4 9 1851.84 83.2867 28
-17 4 10 2312.12 93.8950 28
-17 4 11 2663.15 98.8405 28
-17 4 12 227.014 31.2998 28
-17 5 -3 254.854 33.1705 16
-17 5 -2 2082.61 82.6166 28
-17 5 -2 2137.20 83.6126 16
-17 5 -1 661.328 48.2962 16
-17 5 -1 738.907 50.6404 28
-17 5 0 423.623 41.9144 16
-17 5 0 406.560 45.7794 28
-17 5 1 53.0639 37.9740 28
-17 5 1 70.2840 32.9507 16
-17 5 2 366.861 40.0140 16
-17 5 2 347.905 47.3349 28
-17 5 3 1157.35 60.9323 16
-17 5 4 205.881 32.7618 16
-17 5 5 554.184 56.9283 28
-17 5 6 304.011 46.4674 28
-17 5 7 779.500 60.7436 28
-17 5 8 1862.13 87.9076 28
-17 5 9 1022.61 65.0704 28
-17 5 10 1757.60 81.0910 28
-17 5 11 1919.05 82.0592 28
-17 5 12 941.123 52.6786 28
-17 6 -4 1238.34 60.6267 16
-17 6 -3 1490.37 67.7168 16
-17 6 -3 1377.71 63.8061 28
-17 6 -2 418.749 41.7648 28
-17 6 -2 408.938 43.7981 16
-17 6 -1 272.863 40.8033 16
-17 6 -1 247.769 40.3262 28
-17 6 0 1246.92 69.7042 28
-17 6 0 1134.97 62.4555 16
-17 6 1 197.959 44.4478 28
-17 6 1 194.215 36.9567 16
-17 6 2 1912.95 82.8814 16
-17 6 3 1593.12 74.4572 16
-17 6 4 219.399 34.5220 16
-17 6 4 251.117 46.4350 28
-17 6 5 1666.52 71.9955 16
-17 6 5 2051.13 94.4427 28
-17 6 6 1187.69 74.3497 28
-17 6 7 375.975 50.8142 28
-17 6 8 1088.62 69.1266 28
-17 6 9 3651.68 131.808 28
-17 6 10 958.366 61.9833 28
-17 6 11 1593.32 74.5299 28
-17 6 12 1235.65 60.2464 28
-17 7 -4 501.586 41.6492 16
-17 7 -3 1042.88 58.4086 16
-17 7 -3 881.720 54.0931 28
-17 7 -2 769.302 54.3850 16
-17 7 -2 824.932 54.8280 28
-17 7 -1 295.768 44.1976 28
-17 7 -1 302.871 40.5389 16
-17 7 0 214.279 42.9017 28
-17 7 0 180.939 36.7677 16
-17 7 1 664.274 60.3656 28
-17 7 1 665.379 52.1639 16
-17 7 2 1252.56 67.1572 16
-17 7 3 2339.23 93.3556 16
-17 7 4 4349.58 147.588 28
-17 7 4 3675.33 127.588 16
-17 7 5 925.252 68.6584 28
-17 7 6 1736.58 89.3491 28
-17 7 7 466.934 53.7105 28
-17 7 8 451.344 52.5332 28
-17 7 9 788.060 60.0548 28
-17 7 10 1739.50 80.0512 28
-17 7 11 954.807 55.9975 28
-17 7 12 427.640 36.4335 28
-17 7 12 489.075 36.8282 12
-17 8 -4 187.716 33.3930 16
-17 8 -3 328.806 41.0119 16
-17 8 -3 309.482 38.3541 28
-17 8 -2 654.164 51.8963 16
-17 8 -2 689.910 51.9156 28
-17 8 -1 2999.73 111.652 16
-17 8 -1 3032.39 115.268 28
-17 8 0 465.175 49.4669 28
-17 8 0 476.482 45.9501 16
-17 8 1 141.813 38.1065 16
-17 8 2 261.933 38.9467 16
-17 8 3 63.4892 31.2070 16
-17 8 3 55.8383 41.8945 28
-17 8 3 40.7182 27.7642 23
-17 8 4 817.831 51.6678 16
-17 8 4 1100.49 70.9355 28
-17 8 5 203.479 48.3309 28
-17 8 6 2872.10 116.291 28
-17 8 7 168.210 43.1740 28
-17 8 8 556.032 52.4546 28
-17 8 9 880.712 49.0444 12
-17 8 9 1105.56 64.3038 28
-17 8 10 325.394 39.7062 28
-17 8 10 258.027 33.9908 12
-17 8 11 421.815 37.1333 12
-17 8 11 405.605 37.6832 28
-17 8 12 405.823 37.8317 12
-17 8 13 30.0713 26.9920 12
-17 9 -4 665.020 45.4674 16
-17 9 -4 665.210 44.8995 20
-17 9 -3 28.6081 28.5414 16
-17 9 -2 518.568 45.5990 16
-17 9 -1 254.598 37.4797 16
-17 9 0 164.839 35.9346 16
-17 9 0 86.7056 38.1566 28
-17 9 1 173.533 35.6946 16
-17 9 2 3076.34 118.401 28
-17 9 2 2832.70 105.799 16
-17 9 3 514.857 43.5269 16
-17 9 3 517.110 43.7550 23
-17 9 4 320.654 35.1453 16
-17 9 4 380.792 49.8877 28
-17 9 4 292.057 40.3828 23
-17 9 5 888.502 64.3435 28
-17 9 5 805.149 59.7806 23
-17 9 6 201.194 42.5619 23
-17 9 6 122.188 40.6798 28
-17 9 7 160.023 29.7587 12
-17 9 7 184.910 41.7271 28
-17 9 8 1979.20 79.6783 12
-17 9 8 2353.06 94.0471 28
-17 9 9 2657.04 95.5216 12
-17 9 10 394.959 39.5988 12
-17 9 11 827.744 50.9265 12
-17 9 12 338.316 37.9559 12
-17 9 13 167.498 33.2978 12
-17 9 14 833.200 48.5476 12
-17 9 14 851.999 57.0406 23
-17 9 15 1184.37 62.3012 23
-17 9 15 1180.59 55.8532 12
-17 9 16 85.8381 26.4085 23
-17 10 -2 425.981 40.2672 16
-17 10 -1 559.978 44.8960 16
-17 10 0 295.582 35.9369 16
-17 10 1 275.094 36.0259 16
-17 10 2 235.872 33.2296 16
-17 10 3 2420.80 90.7646 23
-17 10 4 1116.46 61.4061 23
-17 10 5 797.981 55.5122 23
-17 10 6 1068.38 63.4739 23
-17 10 6 915.656 50.6469 12
-17 10 7 38.7678 26.8382 12
-17 10 7 130.483 38.3795 23
-17 10 8 3140.05 117.201 23
-17 10 8 2717.04 99.6469 12
-17 10 9 749.382 49.2409 12
-17 10 9 851.684 60.2439 23
-17 10 10 1433.50 76.0783 23
-17 10 10 1311.73 62.7133 12
-17 10 11 762.725 49.3117 12
-17 10 11 813.514 57.4689 23
-17 10 12 6100.28 177.387 12
-17 10 13 783.929 47.6346 12
-17 10 14 439.655 39.3702 23
-17 10 14 428.010 36.6456 12
-17 11 4 267.499 33.7451 23
-17 11 5 648.712 48.0417 23
-17 11 6 1488.92 69.9753 23
-17 11 6 1278.80 59.6423 12
-17 11 7 2121.94 82.3996 12
-17 11 7 2487.49 95.2755 23
-17 11 8 1669.95 70.4208 12
-17 11 8 1782.75 79.9039 23
-17 11 9 489.592 39.2790 12
-17 11 9 518.173 46.9277 23
-17 11 10 569.592 46.4288 23
-17 11 10 501.869 40.1120 12
-17 11 11 413.593 40.4327 23
-17 11 11 419.690 36.6304 12
-16 -1 5 223.811 31.1005 28
-16 -1 8 176.518 29.1835 28
-16 -1 9 225.812 29.2974 28
-16 -1 10 140.118 25.9054 28
-16 0 1 3377.90 111.035 28
-16 0 2 1631.67 66.9516 16
-16 0 2 1804.79 74.5824 28
-16 0 3 468.770 44.7620 28
-16 0 4 2234.20 90.1043 28
-16 0 5 3045.18 111.535 28
-16 0 7 189.405 37.4016 28
-16 0 8 1316.01 69.0738 28
-16 0 9 192.431 35.2989 28
-16 0 10 3322.24 116.388 28
-16 0 11 2207.90 87.0900 28
-16 0 12 1197.71 59.6483 28
-16 0 13 782.504 45.1436 28
-16 1 -3 209.093 30.0285 16
-16 1 -2 3422.92 114.255 16
-16 1 -1 2532.67 93.1907 16
-16 1 -1 2371.11 89.5988 28
-16 1 0 396.648 43.0508 16
-16 1 0 453.505 41.6975 28
-16 1 1 495.272 45.7109 28
-16 1 1 451.655 44.3493 16
-16 1 2 2834.90 105.104 16
-16 1 2 2909.89 110.823 28
-16 1 3 1446.71 77.2876 28
-16 1 3 1359.36 68.4992 16
-16 1 4 435.837 51.9779 28
-16 1 4 369.061 40.8766 16
-16 1 5 2066.25 81.9653 16
-16 1 6 161.583 29.5765 16
-16 1 7 1017.73 68.7772 28
-16 1 8 374.205 48.7823 28
-16 1 9 730.552 59.7076 28
-16 1 10 355.529 46.6686 28
-16 1 11 2555.75 102.155 28
-16 1 12 4554.37 147.839 28
-16 1 13 2104.16 84.3910 28
-16 1 14 83.1192 26.9032 28
-16 2 -4 313.037 38.0320 16
-16 2 -3 1136.84 56.2734 28
-16 2 -3 1200.76 64.7404 16
-16 2 -2 182.917 39.3923 16
-16 2 -2 241.495 37.1053 28
-16 2 -1 1546.11 77.1405 16
-16 2 -1 1452.61 74.6376 28
-16 2 0 910.516 62.5307 16
-16 2 0 888.921 62.9895 28
-16 2 1 1208.41 72.8886 28
-16 2 1 1137.05 69.1347 16
-16 2 2 164.441 40.5373 16
-16 2 2 192.822 47.0557 28
-16 2 3 477.016 57.2816 28
-16 2 3 390.618 46.0267 16
-16 2 4 2892.99 109.716 16
-16 2 5 688.663 52.7308 16
-16 2 6 763.661 52.6426 16
-16 2 6 1009.18 71.8163 28
-16 2 7 2820.58 120.636 28
-16 2 8 371.601 55.4310 28
-16 2 9 1438.98 82.2464 28
-16 2 10 276.233 47.4102 28
-16 2 11 1698.04 85.1546 28
-16 2 12 184.119 39.9571 28
-16 2 13 296.055 40.5724 28
-16 2 14 4007.36 131.033 28
-16 2 15 341.519 33.9699 28
-16 3 -7 162.120 28.8152 16
-16 3 -4 545.121 50.8051 16
-16 3 -4 535.223 42.9062 28
-16 3 -3 25.8949 32.5897 28
-16 3 -3-2.61972 38.0951 16
-16 3 -2 583.796 53.1201 28
-16 3 -2 688.833 57.9583 16
-16 3 -1 1303.52 75.8402 28
-16 3 -1 1269.39 76.4097 16
-16 3 0 3098.92 123.963 28
-16 3 0 3044.78 121.975 16
-16 3 1 5985.26 193.303 28
-16 3 1 5563.50 187.236 16
-16 3 2 5151.00 176.100 28
-16 3 2 4775.99 167.478 16
-16 3 3 374.748 49.9954 16
-16 3 3 325.298 56.8661 28
-16 3 4 72.6049 39.2125 16
-16 3 5 2182.35 95.3244 16
-16 3 6 1357.25 73.3828 16
-16 3 6 1664.06 92.8689 28
-16 3 7 46.8840 30.9659 16
-16 3 7 69.5323 47.6854 28
-16 3 8 293.762 55.6564 28
-16 3 9 1087.11 75.5195 28
-16 3 10 242.094 50.2465 28
-16 3 11 1042.95 70.6988 28
-16 3 12 3134.22 121.723 28
-16 3 13 39.2704 36.1314 28
-16 3 14 4155.09 137.571 28
-16 3 15 2632.94 94.9767 28
-16 4 -8 1881.05 74.4795 16
-16 4 -7 1647.59 73.9644 16
-16 4 -5 699.381 47.5530 28
-16 4 -4 2449.34 103.591 16
-16 4 -4 2247.50 94.7194 28
-16 4 -3 771.049 59.5926 28
-16 4 -3 833.355 65.9279 16
-16 4 -2 461.524 56.1287 16
-16 4 -2 394.517 53.0523 28
-16 4 -1 95.5316 49.3670 16
-16 4 -1 67.6238 45.0662 28
-16 4 0 208.863 49.7224 16
-16 4 0 210.761 51.4016 28
-16 4 1 196.567 52.6192 28
-16 4 1 266.019 51.9798 16
-16 4 2 334.615 52.7516 16
-16 4 2 255.283 55.5701 28
-16 4 3 67.1745 42.9395 16
-16 4 4 1333.05 79.2716 16
-16 4 5 1072.66 82.9645 28
-16 4 5 952.928 67.6696 16
-16 4 6 2018.71 105.415 28
-16 4 6 1948.05 89.5283 16
-16 4 7 1770.50 81.8223 16
-16 4 7 1878.49 102.862 28
-16 4 8 60.8468 49.2007 28
-16 4 9 565.245 62.2067 28
-16 4 10 951.522 72.3832 28
-16 4 11 308.466 49.8820 28
-16 4 12 249.961 47.8379 28
-16 4 13 2577.32 105.621 28
-16 4 14 2198.83 90.8502 28
-16 5 -8 2365.28 90.9059 16
-16 5 -7 1173.50 67.4545 16
-16 5 -6 372.891 37.0680 28
-16 5 -5 1279.09 67.9095 28
-16 5 -4 372.989 48.3522 28
-16 5 -4 405.751 56.0517 16
-16 5 -3 87.8027 42.6244 28
-16 5 -3 100.857 47.8017 16
-16 5 -2 423.914 57.8901 16
-16 5 -2 472.084 58.6484 28
-16 5 -1 717.850 68.5366 28
-16 5 -1 813.414 69.9766 16
-16 5 0 1409.20 89.8720 28
-16 5 0 1414.54 86.7926 16
-16 5 1 1106.04 77.9785 16
-16 5 1 1057.71 80.9717 28
-16 5 2 156.880 60.7744 28
-16 5 2 186.225 52.0362 16
-16 5 3 19.8415 40.3106 16
-16 5 4 2560.57 129.300 28
-16 5 4 3043.50 121.244 16
-16 5 5 1154.96 86.2414 28
-16 5 5 1037.57 71.3049 16
-16 5 6 33.6267 51.7317 28
-16 5 6 27.0883 35.5591 16
-16 5 7 295.548 42.0406 16
-16 5 7 278.342 61.9049 28
-16 5 8 63.0200 48.8815 28
-16 5 9 386.465 60.3974 28
-16 5 10 1849.75 97.0825 28
-16 5 11 2110.15 101.828 28
-16 5 12 1152.51 73.3633 28
-16 5 13 224.871 41.7474 28
-16 5 14 821.493 54.1590 28
-16 6 -9 5401.37 162.166 16
-16 6 -8 1834.53 82.3782 16
-16 6 -7 867.452 49.5471 28
-16 6 -7 1142.07 68.2973 16
-16 6 -6 1568.79 73.6118 28
-16 6 -5 1187.56 68.3588 28
-16 6 -5 1029.01 75.0397 16
-16 6 -4 524.300 60.0321 16
-16 6 -4 433.373 52.8465 28
-16 6 -3 162.773 46.6302 28
-16 6 -3 250.177 53.6925 16
-16 6 -2 842.808 71.4715 28
-16 6 -2 863.309 74.3304 16
-16 6 -1 3625.97 146.816 28
-16 6 -1 3778.10 148.053 16
-16 6 0 3137.16 136.012 28
-16 6 0 3195.44 133.834 16
-16 6 1 1712.15 102.940 28
-16 6 1 1787.85 99.0438 16
-16 6 2 1374.21 86.0916 16
-16 6 3 712.761 66.6762 16
-16 6 4 2030.83 111.007 28
-16 6 4 1891.32 97.0177 16
-16 6 5 1471.99 82.6110 16
-16 6 5 1513.92 97.6019 28
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10 5 -24 1530.55 108.411 22
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10 5 -23 2410.51 143.917 22
10 5 -23 2552.21 111.501 17
10 5 -22 3587.29 156.447 14
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10 5 -21 623.832 78.0483 14
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10 5 -19 2992.23 148.566 14
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10 5 -18 1211.39 144.779 22
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10 5 -17 8674.73 329.245 25
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10 5 -14 6735.40 243.480 14
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10 5 -12 14825.2 432.199 14
10 5 -12 14330.0 480.396 19
10 5 -11 6075.27 265.274 25
10 5 -11 5961.15 218.815 14
10 5 -11 6162.87 274.623 19
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10 5 -10 7022.86 240.915 14
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10 5 -8 15465.1 492.092 25
10 5 -8 15881.2 520.056 19
10 5 -7 18386.4 557.574 25
10 5 -6 198.915 75.8673 25
10 5 -5 1598.24 121.133 25
10 5 -5 1660.19 156.670 19
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10 5 -3 1809.99 120.950 25
10 5 -3 1863.95 156.845 19
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10 6 -23 600.088 66.1289 22
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10 6 -22 2583.91 139.081 22
10 6 -21 139.124 51.8447 14
10 6 -21 36.6415 68.6533 22
10 6 -20 308.446 62.5519 14
10 6 -20 245.355 83.4596 22
10 6 -19 1210.28 117.303 25
10 6 -19 1300.97 92.9511 14
10 6 -19 1212.14 122.641 22
10 6 -19 1361.61 94.2908 19
10 6 -18 292.336 95.5905 25
10 6 -18 230.756 59.2069 14
10 6 -18 147.636 92.8352 22
10 6 -18 245.108 66.8444 19
10 6 -17 310.442 93.6134 25
10 6 -17 332.227 64.1739 14
10 6 -17 379.280 108.533 22
10 6 -17 308.045 75.0632 19
10 6 -16 4989.48 229.411 25
10 6 -16 4796.53 192.192 11
10 6 -16 5029.07 191.004 14
10 6 -16 4731.74 211.270 19
10 6 -15 1473.49 135.697 25
10 6 -15 1615.02 113.337 11
10 6 -15 1564.34 100.672 14
10 6 -15 1600.56 126.204 19
10 6 -14 599.935 105.772 25
10 6 -14 595.413 70.4101 14
10 6 -14 557.276 100.068 19
10 6 -13 6154.20 263.868 25
10 6 -13 6180.81 218.316 14
10 6 -13 6460.09 262.187 19
10 6 -12 272.880 92.9012 25
10 6 -12 239.223 54.2617 14
10 6 -12 241.245 89.7439 19
10 6 -11 1597.48 138.289 25
10 6 -11 1823.82 98.9969 14
10 6 -11 1788.17 141.370 19
10 6 -10 2930.75 171.184 25
10 6 -10 2859.48 174.485 19
10 6 -9 358.455 90.6756 25
10 6 -9 318.496 100.789 19
10 6 -8 636.785 97.5684 25
10 6 -8 584.643 116.725 19
10 6 -7 1108.01 108.423 25
10 6 -6 1417.06 117.630 25
10 6 -5 4262.39 194.881 25
10 6 -5 4388.27 223.246 19
10 6 -4 1003.61 97.4899 25
10 6 -4 900.538 121.094 19
10 6 -3 299.039 68.2518 25
10 6 -3 418.452 102.012 19
10 6 -2 508.148 102.703 19
10 6 -1 3531.06 189.945 19
10 6 0 1956.60 141.848 19
10 6 1 2076.25 140.535 19
10 6 2 5412.73 228.451 19
10 6 3 3994.47 185.979 19
10 6 4 1159.76 98.9001 19
10 6 5 638.898 74.1917 19
10 7 -24 23.1182 28.5491 14
10 7 -23 954.844 61.3596 14
10 7 -22 788.830 59.4710 14
10 7 -21 1616.16 83.4255 14
10 7 -21 1126.47 82.2733 22
10 7 -20 848.047 66.4345 14
10 7 -20 829.743 81.2970 22
10 7 -19 508.694 57.3185 14
10 7 -19 539.771 80.5332 22
10 7 -18 621.852 94.2336 25
10 7 -18 668.798 63.7546 14
10 7 -18 731.121 91.6050 22
10 7 -18 688.339 68.4648 19
10 7 -17 176.086 80.8610 25
10 7 -17 249.679 51.5027 14
10 7 -17 242.944 85.4524 22
10 7 -17 273.064 64.1999 19
10 7 -16 613.279 96.5179 25
10 7 -16 621.902 61.0885 14
10 7 -16 674.402 100.696 22
10 7 -16 581.078 77.8885 19
10 7 -15 1102.62 112.961 25
10 7 -15 1054.22 74.9759 14
10 7 -15 1087.05 100.521 19
10 7 -14 249.467 82.1755 25
10 7 -14 364.779 64.7776 11
10 7 -14 329.621 50.9143 14
10 7 -14 248.482 72.1825 19
10 7 -13 2043.96 137.231 25
10 7 -13 1962.89 95.8390 14
10 7 -13 2001.03 135.990 19
10 7 -12 1949.08 137.109 25
10 7 -12 1818.20 133.874 19
10 7 -11 264.848 80.4498 25
10 7 -11 223.782 82.6811 19
10 7 -10 2150.04 140.811 25
10 7 -10 2198.69 148.085 19
10 7 -9 2321.15 144.397 25
10 7 -9 2505.90 157.371 19
10 7 -8 1186.32 106.194 25
10 7 -8 1017.23 114.576 19
10 7 -7 4563.97 197.862 25
10 7 -6 396.762 76.0883 25
10 7 -5 311.026 68.4200 25
10 7 -5 334.018 92.7715 19
10 7 -4 1390.35 99.8354 25
10 7 -4 1272.98 120.901 19
10 7 -3 4518.94 210.982 19
10 7 -2 1207.25 116.957 19
10 7 -1 5004.35 216.497 19
10 7 0 2744.70 152.672 19
10 7 1 3889.14 176.861 19
10 7 2 5537.57 215.022 19
10 7 3 394.747 67.8554 19
10 7 4 1559.19 94.5219 19
10 8 -19 844.772 51.9676 14
10 8 -18 759.295 49.1863 14
10 8 -18 660.819 66.2696 22
10 8 -17 324.081 70.8884 25
10 8 -17 203.444 33.2335 14
10 8 -17 254.596 62.5287 22
10 8 -17 260.208 46.0419 19
10 8 -16 1845.87 117.149 25
10 8 -16 1948.12 117.540 22
10 8 -16 1934.28 102.045 19
10 8 -15 138.626 65.6177 25
10 8 -15 116.547 66.0722 22
10 8 -15 134.150 54.3415 19
10 8 -14 347.580 72.3152 25
10 8 -14 367.185 65.9318 19
10 8 -13 1456.96 107.936 25
10 8 -13 1619.44 107.375 19
10 8 -12 3487.09 162.345 25
10 8 -12 3234.47 136.479 11
10 8 -12 3588.86 164.320 19
10 8 -11 81.1128 64.4738 25
10 8 -11 139.793 69.8052 19
10 8 -10 538.173 79.0657 25
10 8 -10 661.077 86.6985 19
10 8 -9 776.288 83.6879 25
10 8 -9 655.089 88.7046 19
10 8 -8 1091.17 90.3171 25
10 8 -8 1201.00 106.615 19
10 8 -7 682.741 75.7371 25
10 8 -6 592.325 70.1916 25
10 8 -5 2297.41 114.500 25
10 8 -5 2615.30 144.889 19
10 8 -4 109.240 67.2352 19
10 8 -3 618.812 84.1329 19
10 8 -2 2424.12 133.632 19
10 8 -1 940.835 87.6877 19
10 8 0 327.933 65.6401 19
10 8 1 465.222 64.5689 19
10 8 2 110.083 46.5786 19
10 8 3 1854.93 88.9553 19
10 9 -14 377.973 55.1723 25
10 9 -14 382.332 47.5072 19
10 9 -13 338.346 56.3567 25
10 9 -13 257.185 52.6140 22
10 9 -13 320.860 49.5058 19
10 9 -12 1155.11 80.9587 25
10 9 -12 1138.45 78.8470 19
10 9 -11 192.040 49.4313 25
10 9 -11 199.172 52.8736 19
10 9 -10 634.491 62.9857 25
10 9 -10 959.208 78.7051 19
10 9 -9 3658.65 144.039 25
10 9 -9 4335.48 165.138 19
10 9 -8 2366.19 110.159 25
10 9 -8 3276.88 137.915 19
10 9 -7 72.4364 36.5883 25
10 9 -7 133.654 61.1113 19
10 9 -5 2737.58 129.446 19
10 9 -4 1525.86 94.5561 19
10 9 -3 821.908 71.4147 19
10 9 -2 53.6996 43.0178 19
10 9 -1 113.399 39.4109 19
11 -17 -2 15.3252 34.4753 15
11 -17 -1 2090.15 91.1547 15
11 -17 0 598.382 53.2144 15
11 -17 1 411.807 44.5911 15
11 -17 2 452.170 45.0766 15
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11 -16 -7 498.173 67.7713 15
11 -16 -6 876.981 79.6474 15
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11 1 -14 2892.82 142.128 17
11 1 -13 14469.3 478.471 25
11 1 -13 14814.6 449.883 14
11 1 -13 14588.3 485.348 19
11 1 -13 13863.1 419.853 17
11 1 -12 200.284 87.7483 25
11 1 -12 274.723 74.5922 14
11 1 -12 268.956 102.487 19
11 1 -12 141.244 54.0562 17
11 1 -11 5670.48 251.729 25
11 1 -11 6002.05 230.997 14
11 1 -11 5515.78 263.550 19
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11 1 -10 9869.77 355.651 25
11 1 -10 9732.53 328.496 14
11 1 -10 10410.9 381.933 19
11 1 -9 360.992 86.8900 25
11 1 -9 405.187 75.1617 14
11 1 -9 402.190 112.735 19
11 1 -8 98.3134 71.4638 25
11 1 -8 253.267 62.8744 14
11 1 -7 28601.3 797.856 25
11 1 -7 29146.8 771.254 14
11 1 -6 7218.36 249.400 14
11 1 -6 7865.53 318.917 19
11 1 -5 34587.8 976.432 19
11 1 -4 41650.5 1139.11 19
11 1 -3 21697.4 660.295 19
11 1 -2 5303.24 257.203 19
11 1 -1 787.889 120.155 19
11 1 0 322.554 100.917 19
11 1 1 16838.1 534.649 19
11 1 2 6493.16 272.351 19
11 1 3 6284.28 263.321 19
11 1 4 2679.09 159.273 19
11 1 5 12184.0 398.873 19
11 1 6 4834.58 206.051 19
11 2 -30 582.214 59.7960 26
11 2 -30 601.554 44.5116 17
11 2 -29 872.644 59.2320 17
11 2 -28 4251.08 167.339 22
11 2 -28 4665.82 158.133 17
11 2 -27 1127.24 80.0517 14
11 2 -27 928.211 92.2737 22
11 2 -27 1121.51 78.3020 17
11 2 -26 1766.81 104.430 14
11 2 -26 1760.20 125.542 22
11 2 -26 1836.98 101.581 17
11 2 -25 159.573 61.8461 14
11 2 -25 216.865 85.4477 22
11 2 -25 302.969 60.3521 17
11 2 -24 1224.94 103.222 14
11 2 -24 1386.70 131.933 22
11 2 -24 1271.78 91.8847 17
11 2 -23 648.718 70.7280 11
11 2 -23 812.958 124.267 22
11 2 -23 718.086 79.0653 17
11 2 -22 2492.78 132.680 11
11 2 -22 2595.33 187.652 22
11 2 -22 2523.11 131.877 17
11 2 -21 1267.98 106.144 11
11 2 -21 1628.75 117.988 14
11 2 -21 1574.51 158.359 22
11 2 -21 1548.10 105.317 17
11 2 -20 3386.98 168.585 11
11 2 -20 3389.27 168.678 14
11 2 -20 3366.63 219.057 22
11 2 -20 3080.29 150.683 17
11 2 -19 3961.16 187.712 11
11 2 -19 3593.93 182.113 14
11 2 -19 3872.18 233.318 22
11 2 -19 3623.12 163.584 17
11 2 -18 7060.17 277.148 11
11 2 -18 7468.05 274.462 14
11 2 -18 7562.32 333.571 22
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11 2 -17 11496.0 396.299 11
11 2 -17 12145.6 388.206 14
11 2 -17 12206.4 452.579 22
11 2 -17 11644.0 402.101 19
11 2 -17 11329.1 357.995 17
11 2 -16 770.744 115.718 11
11 2 -16 851.820 104.288 14
11 2 -16 695.702 151.524 22
11 2 -16 720.750 109.230 19
11 2 -16 770.206 78.7545 17
11 2 -15 919.004 125.459 25
11 2 -15 1092.36 128.030 11
11 2 -15 978.419 106.211 14
11 2 -15 1092.75 124.974 19
11 2 -15 993.409 84.3801 17
11 2 -14 204.600 100.544 25
11 2 -14 196.162 101.073 11
11 2 -14 318.861 80.5746 14
11 2 -14 314.053 97.6553 19
11 2 -14 292.113 57.9991 17
11 2 -13 5856.40 264.336 25
11 2 -13 5817.78 229.598 14
11 2 -13 5265.85 259.312 19
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11 2 -12 22867.0 683.748 25
11 2 -12 23542.1 652.935 14
11 2 -12 22802.5 698.688 19
11 2 -11 10405.8 381.041 25
11 2 -11 11663.0 362.447 14
11 2 -11 11051.8 404.832 19
11 2 -10 666.414 103.262 25
11 2 -10 515.463 79.3298 14
11 2 -10 567.290 122.454 19
11 2 -9 2515.11 162.575 25
11 2 -9 2737.57 138.683 14
11 2 -9 2540.83 187.657 19
11 2 -8 7168.48 286.149 25
11 2 -8 7619.54 257.519 14
11 2 -7 4095.78 196.526 25
11 2 -7 4334.42 172.024 14
11 2 -6 1131.23 104.549 25
11 2 -6 1326.04 148.876 19
11 2 -5 6046.48 278.578 19
11 2 -4 15687.1 521.538 19
11 2 -3 555.988 118.990 19
11 2 -2 13373.9 459.841 19
11 2 -1 7444.88 312.133 19
11 2 0 1122.34 125.007 19
11 2 1 1026.32 120.911 19
11 2 2 6067.47 261.882 19
11 2 3 383.037 89.9229 19
11 2 4 5723.61 241.477 19
11 2 5 858.052 95.2863 19
11 2 6 2566.50 140.267 19
11 3 -28 3300.75 117.740 17
11 3 -27 2698.73 113.458 14
11 3 -27 2484.29 103.674 17
11 3 -26 1442.90 88.8434 14
11 3 -26 1350.14 101.257 22
11 3 -26 1372.11 80.2426 17
11 3 -25 11.1485 69.5036 22
11 3 -25 25.0857 43.6264 17
11 3 -24 460.336 93.0392 22
11 3 -24 449.614 61.1766 17
11 3 -23 92.4363 62.3848 14
11 3 -23 66.8513 86.8954 22
11 3 -23 32.6147 48.1245 17
11 3 -22 1074.02 94.8466 14
11 3 -22 1302.91 133.312 22
11 3 -22 1166.78 84.9556 17
11 3 -21 1005.03 88.1303 11
11 3 -21 1126.45 97.6087 14
11 3 -21 1083.69 134.110 22
11 3 -21 1096.86 83.8957 17
11 3 -20 909.338 91.1258 11
11 3 -20 1046.98 96.0788 14
11 3 -20 954.163 138.815 22
11 3 -20 951.489 79.3159 17
11 3 -19 1374.03 110.534 11
11 3 -19 1540.94 114.873 14
11 3 -19 1536.08 156.629 22
11 3 -19 1384.23 92.5485 17
11 3 -18 6752.24 253.647 11
11 3 -18 6363.59 244.520 14
11 3 -18 6713.55 303.159 22
11 3 -18 6242.14 255.782 19
11 3 -18 6109.19 218.152 17
11 3 -17 849.999 105.639 11
11 3 -17 924.796 97.4412 14
11 3 -17 943.394 151.104 22
11 3 -17 865.745 106.701 19
11 3 -17 895.852 76.0710 17
11 3 -16 624.723 111.473 25
11 3 -16 647.045 99.4521 11
11 3 -16 629.920 89.0159 14
11 3 -16 676.771 102.804 19
11 3 -16 689.986 68.1053 17
11 3 -15 1331.32 139.677 25
11 3 -15 1521.47 132.500 11
11 3 -15 1556.18 115.445 14
11 3 -15 1558.46 139.046 19
11 3 -14 377.758 103.241 25
11 3 -14 429.240 78.0390 14
11 3 -14 385.189 98.3100 19
11 3 -13 1241.32 127.316 25
11 3 -13 1168.48 101.312 14
11 3 -13 1102.68 130.949 19
11 3 -12 4676.82 228.873 25
11 3 -12 4828.28 198.972 14
11 3 -12 4858.19 241.734 19
11 3 -11 1112.89 125.290 25
11 3 -11 1106.28 92.8530 14
11 3 -11 877.213 127.572 19
11 3 -10 1701.91 140.548 25
11 3 -10 1734.22 109.177 14
11 3 -10 1678.69 157.800 19
11 3 -9 2515.12 158.345 25
11 3 -9 2764.38 134.992 14
11 3 -9 2989.66 197.369 19
11 3 -8 1213.68 117.711 25
11 3 -8 1187.41 86.4847 14
11 3 -7 4297.93 202.316 25
11 3 -6 6107.78 245.541 25
11 3 -6 6462.76 291.309 19
11 3 -5 306.533 109.165 19
11 3 -4 4519.67 241.261 19
11 3 -3 4783.44 239.910 19
11 3 -2 1598.89 149.069 19
11 3 -1 2476.24 174.344 19
11 3 0 10449.0 377.431 19
11 3 1 66.8708 82.1326 19
11 3 2 453.382 95.4529 19
11 3 3 4040.46 198.751 19
11 3 4 1774.76 126.150 19
11 3 5 311.154 72.7773 19
11 3 6 1256.36 96.6523 19
11 4 -27 650.145 53.4211 14
11 4 -26 300.439 48.9707 22
11 4 -26 247.294 36.5800 17
11 4 -25 5954.03 216.406 22
11 4 -25 6374.51 191.298 17
11 4 -24 72.2352 50.7735 14
11 4 -24 40.9391 64.6911 22
11 4 -24 27.5453 36.3462 17
11 4 -23 1182.33 87.7923 14
11 4 -23 1293.60 113.806 22
11 4 -23 1170.25 71.2218 17
11 4 -22 1709.62 106.441 14
11 4 -22 1723.14 132.728 22
11 4 -22 1610.89 85.7895 17
11 4 -21 5489.15 204.589 14
11 4 -21 5335.81 239.483 22
11 4 -21 5267.20 180.805 17
11 4 -20 5944.81 217.377 11
11 4 -20 6568.70 232.391 14
11 4 -20 6886.64 279.864 22
11 4 -20 6494.67 208.094 17
11 4 -19 3405.79 157.836 11
11 4 -19 4031.68 170.798 14
11 4 -19 3843.16 212.212 22
11 4 -19 3525.15 138.701 17
11 4 -18 1602.79 112.120 11
11 4 -18 1715.66 113.658 14
11 4 -18 1597.96 154.322 22
11 4 -18 1718.21 122.481 19
11 4 -17 817.805 93.7219 11
11 4 -17 826.159 86.9349 14
11 4 -17 876.989 133.823 22
11 4 -17 912.927 106.137 19
11 4 -16 514.877 103.441 25
11 4 -16 562.548 90.2501 11
11 4 -16 538.015 76.4376 14
11 4 -16 446.052 89.7246 19
11 4 -15 2841.71 175.049 25
11 4 -15 2946.02 162.658 11
11 4 -15 2854.06 145.032 14
11 4 -15 2828.89 170.556 19
11 4 -14 16901.8 534.784 25
11 4 -14 17572.0 498.484 14
11 4 -14 17055.4 539.085 19
11 4 -13 871.575 112.437 25
11 4 -13 897.169 83.4308 14
11 4 -13 849.004 113.707 19
11 4 -12 1966.73 142.861 25
11 4 -12 2213.14 119.614 14
11 4 -12 2177.94 162.186 19
11 4 -11 3803.72 200.314 25
11 4 -11 4045.22 166.647 14
11 4 -11 4097.42 216.868 19
11 4 -10 1451.93 126.174 25
11 4 -10 1605.82 97.4665 14
11 4 -10 1557.33 148.680 19
11 4 -9 8256.85 310.884 25
11 4 -9 8993.61 343.919 19
11 4 -8 4854.03 215.662 25
11 4 -7 1989.13 133.299 25
11 4 -6 6080.44 241.369 25
11 4 -6 6522.88 281.511 19
11 4 -5 2462.27 177.760 19
11 4 -4 931.839 123.305 19
11 4 -3 7425.43 307.289 19
11 4 -2 1869.69 148.829 19
11 4 -1 166.166 83.8192 19
11 4 0 2028.40 148.841 19
11 4 1 255.745 85.1835 19
11 4 2 2993.59 167.106 19
11 4 3 137.824 70.3417 19
11 4 4 1008.95 96.6125 19
11 4 5 1415.02 101.738 19
11 5 -26 5515.12 170.500 14
11 5 -25 1416.40 75.4729 14
11 5 -24 681.635 58.9127 14
11 5 -24 545.417 59.9191 22
11 5 -23 3129.56 125.473 14
11 5 -23 2675.77 135.972 22
11 5 -22 2755.33 121.139 14
11 5 -22 2347.79 135.523 22
11 5 -21 8610.71 266.262 14
11 5 -21 8040.68 292.502 22
11 5 -20 2000.35 106.831 14
11 5 -20 1925.50 138.466 22
11 5 -19 1102.95 86.1935 14
11 5 -19 992.899 116.941 22
11 5 -18 1516.88 98.1989 11
11 5 -18 1814.30 105.305 14
11 5 -18 1805.12 148.123 22
11 5 -18 1744.62 112.426 19
11 5 -17 909.924 86.5814 11
11 5 -17 955.399 81.9875 14
11 5 -17 1087.78 127.530 22
11 5 -17 939.236 94.7175 19
11 5 -16 269.953 92.1003 25
11 5 -16 357.028 70.5269 11
11 5 -16 266.343 59.3097 14
11 5 -16 283.560 110.451 22
11 5 -16 238.081 73.3934 19
11 5 -15 4586.07 211.707 25
11 5 -15 4423.05 192.365 11
11 5 -15 4837.83 180.260 14
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11 5 -14 737.483 105.625 25
11 5 -14 802.883 96.5990 11
11 5 -14 860.419 76.1006 14
11 5 -14 831.256 105.675 19
11 5 -13 131.868 79.2397 25
11 5 -13 181.206 49.8238 14
11 5 -13 187.449 83.2646 19
11 5 -12 2180.28 145.267 25
11 5 -12 2157.45 109.595 14
11 5 -12 2382.52 158.878 19
11 5 -11 1803.67 131.804 25
11 5 -11 1904.16 150.460 19
11 5 -10 410.379 86.4926 25
11 5 -10 382.412 100.305 19
11 5 -9 1964.71 133.759 25
11 5 -9 2129.52 159.246 19
11 5 -8 124.309 67.8283 25
11 5 -7 5475.16 221.457 25
11 5 -6 1164.28 97.8911 25
11 5 -6 1029.99 132.256 19
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11 5 -3 1826.14 144.994 19
11 5 -2 14.7372 80.4796 19
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11 5 0 357.341 84.6981 19
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11 6 -24 4529.50 142.756 14
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11 6 -21 1303.46 72.4156 14
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11 6 -18 176.816 45.7146 14
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11 6 -15 324.653 62.0766 11
11 6 -15 292.218 47.0306 14
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11 6 -14 2412.70 126.910 11
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11 6 -11 612.300 83.9011 25
11 6 -11 586.102 94.5854 19
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11 6 -10 131.567 82.3851 19
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15 -2 0 1096.19 91.9152 11
15 -2 1 1093.39 88.3134 11
15 -2 2 326.181 56.2605 11
15 -1 -23 958.425 71.9431 22
15 -1 -22 1906.00 87.3100 11
15 -1 -22 2233.97 111.154 22
15 -1 -21 2276.12 102.860 11
15 -1 -21 2172.06 119.800 22
15 -1 -20 452.488 61.6137 11
15 -1 -20 327.599 75.0176 22
15 -1 -19 419.186 66.9618 11
15 -1 -19 398.173 78.3399 22
15 -1 -18 323.904 68.6593 11
15 -1 -18 246.555 81.3493 22
15 -1 -17 532.434 79.1460 11
15 -1 -17 521.791 92.0300 22
15 -1 -16 336.000 78.2885 11
15 -1 -16 394.657 89.3248 22
15 -1 -15 950.421 100.722 11
15 -1 -15 877.719 108.673 22
15 -1 -14 2177.04 137.308 11
15 -1 -14 2031.12 141.352 22
15 -1 -13 1707.50 134.290 22
15 -1 -12 1106.66 114.257 22
15 -1 -11 5309.81 231.390 22
15 -1 -10 2578.90 153.770 11
15 -1 -10 2383.21 150.923 22
15 -1 -9 811.327 103.426 11
15 -1 -9 775.963 104.343 22
15 -1 -8 2325.46 145.293 11
15 -1 -8 2346.32 147.838 22
15 -1 -7 224.279 81.3435 11
15 -1 -7 128.113 73.3856 22
15 -1 -6 5911.14 235.135 11
15 -1 -6 5559.88 227.087 22
15 -1 -5 3325.09 162.307 11
15 -1 -5 2475.47 144.363 22
15 -1 -4 2004.15 130.232 11
15 -1 -4 1748.16 115.712 22
15 -1 -3 2009.83 127.788 11
15 -1 -2 2038.49 124.926 11
15 -1 -1 460.885 76.0038 11
15 -1 0 516.706 72.4955 11
15 -1 1 405.743 61.6898 11
15 -1 2 83.2600 47.7944 11
15 0 -21 15.1201 48.7368 22
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15 0 -15 632.458 81.8704 11
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15 0 -14 2985.62 148.208 11
15 0 -14 2762.53 156.802 22
15 0 -13 1553.68 114.104 11
15 0 -13 1541.49 122.329 22
15 0 -12 962.392 107.006 22
15 0 -11 1446.63 118.822 22
15 0 -10 538.530 91.3510 22
15 0 -9 1524.49 117.373 11
15 0 -9 1414.66 117.708 22
15 0 -8 3257.20 161.948 11
15 0 -8 3161.67 165.329 22
15 0 -7 551.763 86.3071 11
15 0 -7 673.401 91.7178 22
15 0 -6 713.725 93.3852 11
15 0 -6 626.593 84.4102 22
15 0 -5 825.240 96.8667 11
15 0 -5 615.812 83.4632 22
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15 0 -3 12.0512 63.7399 11
15 0 -3-4.34140 53.1468 22
15 0 -2 196.681 63.8428 11
15 0 -1 254.381 65.8322 11
15 0 0 1189.26 86.7972 11
15 0 1 1233.54 82.7426 11
15 0 2 4055.64 146.705 11
15 1 -19 319.417 40.4436 11
15 1 -19 357.309 59.9626 22
15 1 -18 220.221 46.3459 11
15 1 -18 192.053 60.1057 22
15 1 -17 1479.18 85.4647 11
15 1 -17 1428.82 101.184 22
15 1 -16 1166.00 83.4752 11
15 1 -16 1372.02 103.844 22
15 1 -15 435.518 67.6816 11
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15 1 -14 1353.01 94.3643 11
15 1 -14 1315.12 106.348 22
15 1 -13 1619.14 107.437 11
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15 1 -12 667.840 81.5830 11
15 1 -12 681.445 89.1236 22
15 1 -11 380.452 76.9294 11
15 1 -11 377.820 82.2889 22
15 1 -10 280.738 77.0068 22
15 1 -9 1294.70 107.267 22
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15 1 -7 2193.52 121.779 11
15 1 -7 1838.18 120.230 22
15 1 -6 89.5074 63.8519 11
15 1 -6 62.2236 61.8166 22
15 1 -5 587.032 78.1312 11
15 1 -5 400.720 68.8365 22
15 1 -4 582.245 75.6138 11
15 1 -4 514.256 68.0005 22
15 1 -3 140.551 59.4809 11
15 1 -3 74.1216 48.5768 22
15 1 -2 577.713 70.7300 11
15 1 -1 1654.94 95.2961 11
15 1 0 169.999 48.9460 11
15 1 1 293.086 43.9472 11
15 2 -18 979.552 69.9447 22
15 2 -17 2924.99 125.195 22
15 2 -16 253.689 41.1131 11
15 2 -16 161.932 51.4448 22
15 2 -15 1214.09 75.7584 11
15 2 -15 1211.45 88.0397 22
15 2 -14 74.8200 45.6490 11
15 2 -14 22.9248 53.8931 22
15 2 -13 366.426 56.9016 11
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15 2 -11 1848.46 101.630 11
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15 2 -10 543.130 68.6933 11
15 2 -10 443.290 70.3836 22
15 2 -9 1313.08 94.1315 22
15 2 -8 72.1707 55.2551 22
15 2 -7 1725.32 104.323 11
15 2 -7 1634.43 101.382 22
15 2 -6 285.722 59.6259 11
15 2 -6 222.494 53.5311 22
15 2 -5 1655.97 95.4612 11
15 2 -5 1350.20 85.4821 22
15 2 -4 501.139 63.0367 11
15 2 -3 1590.04 89.0095 11
15 2 -2 3833.36 142.041 11
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15 3 -12 1225.56 65.9960 11
15 3 -12 982.572 71.2095 22
15 3 -11 26.2208 32.8840 11
15 3 -11 48.3902 42.0828 22
15 3 -10 957.642 64.5855 11
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16 -12 -4 52.0718 32.4716 15
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16 -11 0 2897.13 110.613 15
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16 -9 -17 1025.50 73.6814 11
16 -9 -16 5920.20 199.489 11
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16 -9 -13 1017.66 80.3072 11
16 -9 -12 184.474 53.5591 11
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16 -8 -21 19.0352 31.7737 11
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16 -8 -15 562.662 73.1834 11
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16 -8 -8 274.453 61.4459 11
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16 -7 -8 167.168 62.5006 11
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16 -6 -11 1025.57 97.1057 11
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16 -6 -9 38.0891 66.0744 11
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16 -6 -7 270.880 68.7484 11
16 -6 -6 1868.33 114.097 11
16 -6 -5 1593.22 102.866 11
16 -6 -4 1886.31 106.250 11
16 -5 -22 925.578 58.4383 11
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16 -5 -12 1372.73 110.394 11
16 -5 -11 2007.28 128.704 11
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16 -5 -9 429.608 80.5357 11
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16 -3 -13 38.4200 66.1239 11
16 -3 -13 81.1808 59.8270 22
16 -3 -12 3458.32 158.479 11
16 -3 -12 2954.00 144.831 22
16 -3 -11 968.055 94.9861 11
16 -3 -11 960.418 84.3026 22
16 -3 -10 330.109 78.8469 11
16 -3 -10 270.060 61.8263 22
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16 -3 -4 88.9660 58.2638 11
16 -3 -3 369.714 64.0696 11
16 -3 -2 4435.06 166.194 11
16 -3 -1 5207.98 178.166 11
16 -2 -20 209.198 39.2698 11
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16 -2 -16 2300.89 114.877 11
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16 -2 -15 345.539 65.3328 22
16 -2 -14 4019.31 166.339 22
16 -2 -13 239.535 73.2455 11
16 -2 -13 259.770 67.5395 22
16 -2 -12 241.857 70.5742 11
16 -2 -12 165.827 59.1518 22
16 -2 -11 1693.69 112.884 11
16 -2 -11 1502.78 99.8190 22
16 -2 -10 262.840 71.5778 11
16 -2 -10 204.042 59.7079 22
16 -2 -9 1426.95 103.531 11
16 -2 -9 1159.02 87.7013 22
16 -2 -8 373.276 74.4559 11
16 -2 -7 2694.93 136.865 11
16 -2 -6 839.694 84.1262 11
16 -2 -5 747.526 78.4458 11
16 -2 -4 2876.98 133.019 11
16 -2 -3 416.779 61.6947 11
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16 -1 -17 1083.12 73.0427 11
16 -1 -17 1036.86 77.5505 22
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16 -1 -16 895.606 75.1685 22
16 -1 -15 298.624 58.2745 11
16 -1 -15 157.456 52.2325 22
16 -1 -14 72.2229 54.1168 22
16 -1 -13 1958.87 108.498 22
16 -1 -12 4182.25 166.542 22
16 -1 -11 2768.23 130.685 11
16 -1 -11 2309.68 120.929 22
16 -1 -10 277.200 64.8659 11
16 -1 -10 328.016 57.3947 22
16 -1 -9 943.359 85.1920 11
16 -1 -9 609.876 67.0936 22
16 -1 -8 443.666 72.1785 11
16 -1 -7 1103.09 88.3979 11
16 -1 -6 207.978 59.7075 11
16 -1 -5 2161.08 112.451 11
16 -1 -4 331.260 59.9547 11
16 -1 -3 1421.45 84.6929 11
16 -1 -2 2461.26 107.475 11
16 -1 -1 358.596 44.7879 11
16 0 -16 2117.42 92.2236 11
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16 0 -15 74.2342 41.4974 22
16 0 -14 1010.66 70.8037 11
16 0 -14 905.594 71.9290 22
16 0 -13 939.172 71.8043 11
16 0 -13 727.762 68.1812 22
16 0 -12 1007.71 73.6786 22
16 0 -11 1694.86 92.5166 22
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16 0 -10 2796.51 122.109 22
16 0 -9 199.981 55.1871 11
16 0 -9 84.5842 40.8833 22
16 0 -8 1204.64 84.1919 11
16 0 -7 186.308 51.4417 11
16 0 -6 626.595 64.1422 11
16 0 -5 3107.73 127.321 11
16 0 -4 2089.13 97.8973 11
16 0 -3 331.632 47.1717 11
16 1 -13 153.295 37.5887 11
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17 -7 -12 649.241 62.9235 11
17 -7 -11 1001.06 70.5928 11
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17 -7 -9 740.769 61.0123 11
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17 -6 -18 2003.54 85.7000 11
17 -6 -17 30.5250 36.7518 11
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17 -6 -15 70.8881 42.1687 11
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17 -6 -12 1439.72 89.3444 11
17 -6 -11 1741.98 95.6960 11
17 -6 -10 998.837 76.2534 11
17 -6 -9 3397.60 135.458 11
17 -6 -8 1100.13 72.5098 11
17 -6 -7 295.880 46.9805 11
17 -5 -18 108.389 34.5931 11
17 -5 -17 28.0035 34.8342 11
17 -5 -16 457.024 52.6260 11
17 -5 -15 205.780 48.1429 11
17 -5 -14 1211.79 79.1547 11
17 -5 -13 2045.67 102.455 11
17 -5 -12 1041.82 78.8588 11
17 -5 -11 2029.53 104.627 11
17 -5 -10 1607.10 92.1221 11
17 -5 -9 881.521 73.4664 11
17 -5 -8 1648.53 90.6943 11
17 -5 -7 791.919 66.1653 11
17 -5 -6 209.388 43.8035 11
17 -4 -16 267.366 45.8551 11
17 -4 -15 1101.92 72.1368 11
17 -4 -14 500.054 57.5572 11
17 -4 -13 2459.47 111.722 11
17 -4 -12 270.867 51.9441 11
17 -4 -11 2787.60 121.884 11
17 -4 -10 2420.29 111.783 11
17 -4 -9 1672.82 93.4560 11
17 -4 -8 2291.34 107.786 11
17 -4 -7 741.442 63.2994 11
17 -4 -6 5271.10 174.239 11
17 -4 -5 1828.13 83.8473 11
17 -3 -15 601.355 53.6640 11
17 -3 -14 762.186 61.2578 11
17 -3 -13 1032.00 70.6989 11
17 -3 -12 3482.28 134.349 11
17 -3 -11 2141.62 101.430 11
17 -3 -10 1595.10 87.3883 11
17 -3 -9 74.7785 43.0230 11
17 -3 -8 514.033 57.4562 11
17 -3 -7 375.639 49.5847 11
17 -3 -6 3758.09 133.828 11
17 -2 -14 78.7079 34.0993 11
17 -2 -13 2199.07 94.6300 11
17 -2 -12 458.644 50.5940 11
17 -2 -11 2505.64 103.723 11
17 -2 -10 43.8970 37.3051 11
17 -2 -9 399.333 48.3688 11
17 -2 -8 145.710 39.3251 11
0 0 0 0.00 0.00 0
TITL 181105lgs in P1
REM P1 (#1 in standard setting)
CELL 1.54184 14.435374 14.461679 28.655848 93.2842 101.4408 113.3301
ZERR 23.00 0.000134 0.000144 0.000176 0.0006 0.0006 0.0009
LATT -1
SFAC C H N O
UNIT 253.00 230.00 23.00 23.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 80908
_shelx_res_file
;
TITL 181105LeuGS c(Val-Leu-Leu-D-Phe-Pro)2.4iPrOH.5HOH in P1
rev1-lgs.res created by SHELXL-2016/4 at 13:32:37 on 23-Aug-2019
CELL 1.54184 14.4354 14.4617 28.6558 93.284 101.441 113.330
ZERR 3.00 0.0001 0.0001 0.0002 0.001 0.001 0.001
LATT -1
SFAC C H N O
UNIT 197.67 321.54 30 38.1
MERG 2
SHEL 20 0.83
TEMP -170
FMAP 2
PLAN 20
L.S. 20
dfix 1.51 c23c c24c ! c23c c24' c24' c25' c24' c26'
dang 2.45 c25c c26c c23c c25c c23c c26c
dfix 1.52 c84b c85b c84b c86b ! c84b c85' c84b c86'
REM dang 2.45 c85' c86' c83b c86' c83b c85'
dfix 1.45 o1e c1e o1g c1g o1g c1g'
dfix 1.52 c1e c2e c1e c3e
dang 2.42 c3e c2e o1e c2e o1e c3e
dfix 1.52 c1g c2g c1g c3g ! c1g' c2g c1g' c3g
dang 2.45 c2g c3g o1g c2g o1g c3g
simu 0.001 o1e c1e c2e c3e o1g c1g c2g' c3g' c2g c3g c1g'
isor 0.001 o5w c23c ! c1g c2g c3g c2g' c3g' c1g'
simu 0.005 c81c c83c c84c c85c c86c c83b c84b c85b c86b c85' c86'
simu 0.005 c21c c23c
ACTA
BOND $H
CONF
HTAB
damp 0.01
REM HOH
WGHT 0.060200 2.153700
FVAR 3.56125 0.67209 0.88949 0.53687 0.67324
O1W 4 0.220091 1.014369 0.776775 11.00000 0.06156 0.05569 =
0.02874 0.01628 0.02309 0.04001
H11W 2 10.247700 10.965640 10.785748 11.00000 -1.50000
H12W 2 10.213630 11.034419 10.803540 11.00000 -1.50000
O2W 4 0.710440 0.997067 0.477397 11.00000 0.02492 0.03726 =
0.02593 0.00047 0.00722 0.00907
H21W 2 10.740270 11.066520 10.471457 11.00000 -1.50000
H22W 2 10.634500 10.962900 10.473340 11.00000 -1.50000
O3W 4 -0.132175 0.479714 1.107757 11.00000 0.04245 0.06410 =
0.02731 0.00311 0.01296 0.02716
H31W 2 9.885020 10.560750 11.113030 11.00000 -1.50000
H32W 2 9.930900 10.476477 11.095780 11.00000 -1.50000
REM The negative residual electron density were found around O4e, O5w
REM sof is vaiable.
O4W 4 0.007269 0.850060 0.277996 41.00000 0.03921 0.03510 =
0.05826 0.01265 0.00447 0.01059
H41W 2 9.947658 10.777708 10.265010 41.00000 -1.50000
H42W 2 10.081780 10.848392 10.291090 41.00000 -1.50000
O5W 4 -0.359289 -0.054786 0.945201 51.00000 0.07152 0.08393 =
0.09216 -0.03204 0.02504 0.03244
H51W 2 9.690870 10.013990 10.947280 51.00000 -1.50000
H52W 2 9.579840 9.940088 10.951930 51.00000 -1.50000
REM iPrOH D
O1D 4 0.636464 0.517007 0.559531 11.00000 0.05414 0.03605 =
0.02655 0.00553 0.01404 0.02556
H1D 2 10.610150 10.566020 10.563162 11.00000 -1.50000
C1D 1 0.583568 0.439918 0.517777 11.00000 0.06033 0.03097 =
0.03041 0.00477 0.01927 0.02091
AFIX 13
H1D1 2 0.601966 0.381163 0.523834 11.00000 -1.20000
AFIX 0
C2D 1 0.467113 0.401866 0.509925 11.00000 0.06041 0.03844 =
0.05685 0.00205 0.02230 0.01021
AFIX 137
H2D1 2 0.446527 0.377583 0.539105 11.00000 -1.50000
H2D2 2 0.432636 0.345844 0.482879 11.00000 -1.50000
H2D3 2 0.446637 0.457487 0.502698 11.00000 -1.50000
AFIX 0
C3D 1 0.620092 0.479115 0.474275 11.00000 0.06631 0.04269 =
0.03247 0.00442 0.02239 0.02268
AFIX 137
H3D1 2 0.602808 0.536799 0.467468 11.00000 -1.50000
H3D2 2 0.585746 0.424750 0.446500 11.00000 -1.50000
H3D3 2 0.695540 0.501356 0.480486 11.00000 -1.50000
AFIX 0
REM iPrOH E
O1E 4 0.779672 1.193720 0.451170 11.00000 0.06185 0.03263 =
0.04036 0.00648 0.01675 0.01544
H1E 2 10.773668 11.157050 10.421982 11.00000 -1.50000
C1E 1 0.840259 1.297211 0.457784 11.00000 0.11796 0.04307 =
0.05767 0.00538 0.01946 0.01349
AFIX 13
H1E1 2 0.912021 1.300150 0.467008 11.00000 -1.20000
AFIX 0
C2E 1 0.842830 1.344395 0.415015 11.00000 0.12596 0.04473 =
0.06253 0.01355 0.01765 0.01452
AFIX 137
H2E1 2 0.855167 1.303881 0.390332 11.00000 -1.50000
H2E2 2 0.898885 1.413229 0.422516 11.00000 -1.50000
H2E3 2 0.776192 1.348268 0.403014 11.00000 -1.50000
AFIX 0
C3E 1 0.834996 1.350506 0.501155 11.00000 0.10724 0.04173 =
0.05958 -0.00054 0.02781 0.02193
AFIX 137
H3E1 2 0.769512 1.358459 0.495353 11.00000 -1.50000
H3E2 2 0.893526 1.417811 0.509656 11.00000 -1.50000
H3E3 2 0.838408 1.311133 0.527660 11.00000 -1.50000
AFIX 0
REM iPrOH F
O1F 4 -0.098260 0.679421 0.146284 11.00000 0.10016 0.07417 =
0.05697 0.03327 0.04887 0.06674
H1F 2 9.898802 10.680720 10.184120 11.00000 -1.50000
C1F 1 -0.144668 0.744250 0.128609 11.00000 0.10329 0.08501 =
0.05691 0.02525 0.03574 0.06561
AFIX 13
H1F1 2 -0.106686 0.779462 0.104641 11.00000 -1.20000
AFIX 0
C2F 1 -0.137605 0.823484 0.164323 11.00000 0.05185 0.05380 =
0.11095 0.02200 0.03403 0.03259
AFIX 137
H2F1 2 -0.174945 0.792298 0.188396 11.00000 -1.50000
H2F2 2 -0.168674 0.866308 0.148560 11.00000 -1.50000
H2F3 2 -0.064422 0.865399 0.180152 11.00000 -1.50000
AFIX 0
C3F 1 -0.253211 0.678955 0.101378 11.00000 0.10512 0.08406 =
0.11360 -0.00869 0.00430 0.06354
AFIX 137
H3F1 2 -0.252518 0.631547 0.075744 11.00000 -1.50000
H3F2 2 -0.285928 0.721929 0.087163 11.00000 -1.50000
H3F3 2 -0.292672 0.640387 0.123294 11.00000 -1.50000
AFIX 0
REM iPrOH G
SAME O1G C1G' C2G' C3G'
O1G 4 -0.048936 0.838528 0.488187 31.00000 0.04247 0.05827 =
0.04709 0.00845 0.01014 -0.00094
H1G 2 9.946308 10.828772 10.453270 31.00000 -1.50000
part 1
C1G 1 -0.133571 0.744549 0.492208 30.50000 0.03846 0.05185 =
0.04367 0.00779 0.01053 0.00674
AFIX 13
H1G1 2 -0.151663 0.688369 0.465381 30.50000 -1.20000
AFIX 0
C2G 1 -0.097179 0.719434 0.541480 30.50000 0.03667 0.05058 =
0.04350 0.00622 0.00872 0.01182
AFIX 137
H2G1 2 -0.044263 0.693523 0.540316 30.50000 -1.50000
H2G2 2 -0.156387 0.667513 0.550415 30.50000 -1.50000
H2G3 2 -0.067455 0.781097 0.565432 30.50000 -1.50000
AFIX 0
C3G 1 -0.222428 0.777037 0.492819 30.50000 0.03823 0.04639 =
0.04267 0.00863 0.00961 0.01013
AFIX 137
H3G1 2 -0.198896 0.835261 0.518250 30.50000 -1.50000
H3G2 2 -0.281749 0.720173 0.499017 30.50000 -1.50000
H3G3 2 -0.243424 0.796438 0.461580 30.50000 -1.50000
AFIX 0
part 2
C1G' 1 -0.123475 0.784891 0.516190 30.50000 0.03922 0.05278 =
0.04467 0.00791 0.01021 0.00585
AFIX 13
H1G' 2 -0.101690 0.823985 0.549339 30.50000 -1.20000
AFIX 0
C2G' 1 -0.116191 0.684407 0.518979 30.50000 0.03839 0.05252 =
0.04549 0.00751 0.00888 0.00983
AFIX 137
H2G4 2 -0.044347 0.696334 0.533760 30.50000 -1.50000
H2G5 2 -0.137430 0.646244 0.486465 30.50000 -1.50000
H2G6 2 -0.162049 0.645141 0.538530 30.50000 -1.50000
AFIX 0
C3G' 1 -0.233036 0.770169 0.492514 30.50000 0.03818 0.04664 =
0.04277 0.00890 0.00931 0.01029
AFIX 137
H3G4 2 -0.237298 0.836192 0.494542 30.50000 -1.50000
H3G5 2 -0.281937 0.724390 0.509070 30.50000 -1.50000
H3G6 2 -0.250701 0.740407 0.458622 30.50000 -1.50000
AFIX 0
part 0
REM MOL 1 --------------------------------
N11A 3 0.602684 0.949078 0.242393 11.00000 0.01996 0.02596 =
0.02326 0.00533 0.00330 0.00634
AFIX 43
H11A 2 0.633101 0.928809 0.266881 11.00000 -1.20000
AFIX 0
C11A 1 0.505696 0.875726 0.210603 11.00000 0.01874 0.03189 =
0.02252 -0.00055 0.00375 0.00686
AFIX 13
H11B 2 0.496525 0.898444 0.178357 11.00000 -1.20000
AFIX 0
C12A 1 0.412371 0.862784 0.230862 11.00000 0.02286 0.02496 =
0.01817 0.00095 0.00516 0.00801
O12A 4 0.411393 0.849626 0.272897 11.00000 0.03049 0.05625 =
0.01725 0.00663 0.00649 0.02054
C13A 1 0.512393 0.770437 0.205015 11.00000 0.03264 0.03905 =
0.03862 0.00067 0.01146 0.01495
AFIX 13
H13A 2 0.531765 0.753580 0.237873 11.00000 -1.20000
AFIX 0
C14A 1 0.410800 0.686123 0.177985 11.00000 0.04452 0.04029 =
0.04765 -0.00214 0.00183 0.01632
AFIX 137
H14A 2 0.390158 0.702085 0.145842 11.00000 -1.50000
H14B 2 0.357260 0.679354 0.195552 11.00000 -1.50000
H14C 2 0.418788 0.621994 0.174948 11.00000 -1.50000
AFIX 0
C15A 1 0.597196 0.778383 0.179114 11.00000 0.05316 0.04160 =
0.09452 -0.00521 0.04040 0.01637
AFIX 137
H15A 2 0.603407 0.713311 0.176624 11.00000 -1.50000
H15B 2 0.663530 0.832285 0.197298 11.00000 -1.50000
H15C 2 0.579194 0.794665 0.146761 11.00000 -1.50000
AFIX 0
N21A 3 0.330600 0.862556 0.199433 11.00000 0.02018 0.03185 =
0.01580 0.00449 0.00637 0.00888
AFIX 43
H21A 2 0.338624 0.882739 0.171535 11.00000 -1.20000
AFIX 0
C21A 1 0.227988 0.829864 0.209796 11.00000 0.02118 0.03040 =
0.01638 0.00011 0.00686 0.00807
AFIX 13
H21B 2 0.236137 0.845113 0.245231 11.00000 -1.20000
AFIX 0
C22A 1 0.169759 0.715118 0.193317 11.00000 0.02052 0.03289 =
0.01897 0.00048 0.00766 0.01004
O22A 4 0.154056 0.677962 0.150989 11.00000 0.03693 0.03254 =
0.01826 -0.00111 0.01105 0.00894
C23A 1 0.168571 0.885765 0.183009 11.00000 0.02340 0.03571 =
0.02543 -0.00025 0.00449 0.01285
AFIX 23
H23A 2 0.096688 0.856552 0.187321 11.00000 -1.20000
H23B 2 0.164377 0.872805 0.148187 11.00000 -1.20000
AFIX 0
C24A 1 0.216218 1.001396 0.199146 11.00000 0.03235 0.03160 =
0.04420 -0.00266 0.00878 0.01357
AFIX 13
H24A 2 0.290961 1.029264 0.197922 11.00000 -1.20000
AFIX 0
C25A 1 0.162431 1.051880 0.165109 11.00000 0.05639 0.04323 =
0.04984 0.00905 0.01797 0.02749
AFIX 137
H25A 2 0.088632 1.024865 0.165293 11.00000 -1.50000
H25B 2 0.169261 1.037628 0.132417 11.00000 -1.50000
H25C 2 0.194776 1.125649 0.175703 11.00000 -1.50000
AFIX 0
C26A 1 0.211735 1.027760 0.250389 11.00000 0.06875 0.05384 =
0.04030 -0.01272 0.00042 0.03589
AFIX 137
H26A 2 0.245075 1.101894 0.259793 11.00000 -1.50000
H26B 2 0.248211 0.996469 0.272109 11.00000 -1.50000
H26C 2 0.139019 1.001958 0.252388 11.00000 -1.50000
AFIX 0
N31A 3 0.139809 0.658690 0.227450 11.00000 0.02404 0.02818 =
0.01519 -0.00068 0.00607 0.00573
AFIX 43
H31A 2 0.155142 0.689366 0.257151 11.00000 -1.20000
AFIX 0
C31A 1 0.082498 0.547850 0.217198 11.00000 0.01978 0.02841 =
0.01939 0.00070 0.00542 0.00546
AFIX 13
H31B 2 0.058203 0.525667 0.181561 11.00000 -1.20000
AFIX 0
C32A 1 -0.011192 0.521512 0.239100 11.00000 0.02359 0.02820 =
0.02123 0.00100 0.00720 0.00758
O32A 4 0.000823 0.539379 0.282992 11.00000 0.02460 0.04090 =
0.01970 0.00216 0.00805 0.00962
C33A 1 0.149960 0.494365 0.239193 11.00000 0.02275 0.03383 =
0.02404 0.00164 0.00623 0.00690
AFIX 23
H33A 2 0.208944 0.510515 0.223725 11.00000 -1.20000
H33B 2 0.179012 0.521698 0.273913 11.00000 -1.20000
AFIX 0
C34A 1 0.090789 0.378514 0.233483 11.00000 0.02991 0.03360 =
0.02644 0.00534 0.00756 0.00978
AFIX 13
H34A 2 0.033929 0.364387 0.250746 11.00000 -1.20000
AFIX 0
C35A 1 0.040004 0.329269 0.181625 11.00000 0.04595 0.03567 =
0.03726 0.00429 0.01053 0.01440
AFIX 137
H35A 2 0.093466 0.342835 0.163353 11.00000 -1.50000
H35B 2 -0.008911 0.357485 0.167640 11.00000 -1.50000
H35C 2 0.002538 0.255567 0.180270 11.00000 -1.50000
AFIX 0
C36A 1 0.160698 0.330834 0.257582 11.00000 0.05739 0.04434 =
0.05291 0.00706 -0.00578 0.02341
AFIX 137
H36A 2 0.120584 0.257111 0.254630 11.00000 -1.50000
H36B 2 0.188324 0.360226 0.291728 11.00000 -1.50000
H36C 2 0.218362 0.344354 0.241962 11.00000 -1.50000
AFIX 0
N41A 3 -0.104746 0.480165 0.208613 11.00000 0.02239 0.03529 =
0.01810 -0.00083 0.00678 0.00920
AFIX 43
H41A 2 -0.111821 0.462098 0.177813 11.00000 -1.20000
AFIX 0
C41A 1 -0.195309 0.465709 0.227872 11.00000 0.02029 0.03188 =
0.02230 0.00022 0.00590 0.00669
AFIX 13
H41B 2 -0.203418 0.414992 0.250775 11.00000 -1.20000
AFIX 0
C42A 1 -0.175192 0.569485 0.254794 11.00000 0.01814 0.03299 =
0.02638 0.00015 0.00549 0.00729
O42A 4 -0.146163 0.645904 0.235015 11.00000 0.03484 0.03270 =
0.03242 0.00521 0.01247 0.00952
C43A 1 -0.293190 0.427448 0.186421 11.00000 0.02359 0.04404 =
0.02659 -0.00158 0.00546 0.01149
AFIX 23
H43A 2 -0.288324 0.481053 0.165822 11.00000 -1.20000
H43B 2 -0.298213 0.366784 0.166380 11.00000 -1.20000
AFIX 0
C44A 1 -0.389851 0.400061 0.205776 11.00000 0.01836 0.03906 =
0.02504 0.00026 -0.00027 0.00746
C45A 1 -0.441913 0.301343 0.214564 11.00000 0.02526 0.03852 =
0.03870 0.00218 0.00101 0.00790
AFIX 43
H45A 2 -0.420512 0.249914 0.205834 11.00000 -1.20000
AFIX 0
C46A 1 -0.525029 0.277595 0.236039 11.00000 0.02782 0.05954 =
0.04867 0.01803 0.00891 0.00202
AFIX 43
H46A 2 -0.561027 0.209697 0.241394 11.00000 -1.20000
AFIX 0
C47A 1 -0.555553 0.351738 0.249599 11.00000 0.02498 0.08879 =
0.04930 0.01795 0.01341 0.02017
AFIX 43
H47A 2 -0.611221 0.335581 0.265102 11.00000 -1.20000
AFIX 0
C48A 1 -0.504915 0.449964 0.240590 11.00000 0.03506 0.07189 =
0.04533 0.00285 0.00731 0.03223
AFIX 43
H48A 2 -0.526409 0.501190 0.249527 11.00000 -1.20000
AFIX 0
C49A 1 -0.422404 0.473825 0.218416 11.00000 0.02989 0.04264 =
0.03624 0.00375 0.00353 0.01594
AFIX 43
H49A 2 -0.388326 0.541181 0.211949 11.00000 -1.20000
AFIX 0
N51A 3 -0.189733 0.573905 0.299377 11.00000 0.02168 0.03036 =
0.02410 -0.00181 0.00633 0.00769
C51A 1 -0.175723 0.669515 0.326400 11.00000 0.02471 0.03817 =
0.03358 -0.00708 0.00497 0.01503
AFIX 13
H51A 2 -0.190126 0.714735 0.303613 11.00000 -1.20000
AFIX 0
C52A 1 -0.068095 0.727287 0.361122 11.00000 0.02556 0.03142 =
0.03219 -0.00267 0.00869 0.01086
O52A 4 -0.055507 0.801288 0.389285 11.00000 0.03152 0.04444 =
0.05269 -0.02023 0.00007 0.01696
C53A 1 -0.259367 0.633177 0.354160 11.00000 0.02392 0.05762 =
0.04181 -0.01732 0.00632 0.01230
AFIX 23
H53A 2 -0.328339 0.620425 0.333679 11.00000 -1.20000
H53B 2 -0.243400 0.683194 0.382927 11.00000 -1.20000
AFIX 0
C54A 1 -0.255354 0.534770 0.368287 11.00000 0.02643 0.05970 =
0.02898 -0.00592 0.01242 -0.00168
AFIX 23
H54A 2 -0.322211 0.489020 0.374641 11.00000 -1.20000
H54B 2 -0.198973 0.548921 0.397418 11.00000 -1.20000
AFIX 0
C55A 1 -0.234222 0.487137 0.324646 11.00000 0.02823 0.04024 =
0.02481 0.00240 0.01002 0.00594
AFIX 23
H55A 2 -0.184412 0.456640 0.334903 11.00000 -1.20000
H55B 2 -0.299322 0.434046 0.303924 11.00000 -1.20000
AFIX 0
N61A 3 0.005075 0.692856 0.359787 11.00000 0.01992 0.02649 =
0.02239 -0.00148 0.00582 0.00728
AFIX 43
H61A 2 -0.009053 0.639887 0.338482 11.00000 -1.20000
AFIX 0
C61A 1 0.107379 0.741154 0.392802 11.00000 0.02091 0.02720 =
0.02037 -0.00083 0.00501 0.00744
AFIX 13
H61B 2 0.106047 0.795303 0.415638 11.00000 -1.20000
AFIX 0
C62A 1 0.191595 0.794332 0.365838 11.00000 0.02238 0.02304 =
0.01959 0.00020 0.00572 0.00890
O62A 4 0.174927 0.781882 0.321576 11.00000 0.02874 0.04197 =
0.01762 -0.00078 0.00507 -0.00057
C63A 1 0.133376 0.665992 0.423306 11.00000 0.02470 0.03000 =
0.02258 0.00445 0.00592 0.00712
AFIX 13
H63A 2 0.206928 0.702946 0.442463 11.00000 -1.20000
AFIX 0
C64A 1 0.126577 0.571767 0.392795 11.00000 0.03247 0.03328 =
0.03310 0.00474 0.00459 0.01500
AFIX 137
H64A 2 0.149766 0.530204 0.413919 11.00000 -1.50000
H64B 2 0.171131 0.593350 0.370184 11.00000 -1.50000
H64C 2 0.054490 0.531567 0.374797 11.00000 -1.50000
AFIX 0
C65A 1 0.064872 0.636069 0.459161 11.00000 0.04873 0.04408 =
0.03103 0.01046 0.01842 0.01482
AFIX 137
H65A 2 -0.008377 0.603348 0.441608 11.00000 -1.50000
H65B 2 0.076948 0.697153 0.480562 11.00000 -1.50000
H65C 2 0.082120 0.588520 0.478304 11.00000 -1.50000
AFIX 0
N71A 3 0.282446 0.856830 0.395006 11.00000 0.01945 0.02994 =
0.01697 0.00021 0.00539 0.00765
AFIX 43
H71A 2 0.287431 0.860525 0.426227 11.00000 -1.20000
AFIX 0
C71A 1 0.374379 0.919664 0.378948 11.00000 0.01687 0.02734 =
0.02077 0.00242 0.00457 0.00838
AFIX 13
H71B 2 0.359456 0.907440 0.342995 11.00000 -1.20000
AFIX 0
C72A 1 0.461009 0.888188 0.400724 11.00000 0.01765 0.02270 =
0.02007 0.00184 0.00450 0.00612
O72A 4 0.494194 0.902180 0.444987 11.00000 0.02398 0.03715 =
0.01749 -0.00047 0.00431 0.01326
C73A 1 0.403979 1.031483 0.396556 11.00000 0.02565 0.02604 =
0.03455 -0.00009 0.00606 0.01191
AFIX 23
H73A 2 0.412453 1.040331 0.431889 11.00000 -1.20000
H73B 2 0.345511 1.048352 0.382055 11.00000 -1.20000
AFIX 0
C74A 1 0.503390 1.108321 0.385295 11.00000 0.02766 0.02664 =
0.05433 0.00410 0.00854 0.00927
AFIX 13
H74A 2 0.562761 1.093230 0.401519 11.00000 -1.20000
AFIX 0
C75A 1 0.522581 1.215069 0.407425 11.00000 0.05857 0.02958 =
0.09568 0.00074 0.02606 0.01122
AFIX 137
H75A 2 0.587220 1.265035 0.401681 11.00000 -1.50000
H75B 2 0.528334 1.217514 0.442172 11.00000 -1.50000
H75C 2 0.464480 1.231024 0.392594 11.00000 -1.50000
AFIX 0
C76A 1 0.499459 1.102189 0.332027 11.00000 0.04742 0.04585 =
0.06101 0.02292 0.02110 0.01166
AFIX 137
H76A 2 0.490874 1.034156 0.319322 11.00000 -1.50000
H76B 2 0.564283 1.153388 0.327053 11.00000 -1.50000
H76C 2 0.440673 1.115050 0.315188 11.00000 -1.50000
AFIX 0
N81A 3 0.493013 0.843138 0.369443 11.00000 0.02054 0.02745 =
0.01612 0.00342 0.00453 0.01123
AFIX 43
H81A 2 0.469002 0.840789 0.338467 11.00000 -1.20000
AFIX 0
C81A 1 0.566291 0.797361 0.384240 11.00000 0.01903 0.02530 =
0.01894 0.00451 0.00520 0.00968
AFIX 13
H81B 2 0.590947 0.810821 0.420143 11.00000 -1.20000
AFIX 0
C82A 1 0.658986 0.849327 0.362002 11.00000 0.01922 0.02745 =
0.02123 0.00592 0.00598 0.01163
O82A 4 0.652357 0.829456 0.318696 11.00000 0.02301 0.03231 =
0.01969 0.00252 0.00763 0.00881
C83A 1 0.516457 0.682937 0.367367 11.00000 0.02497 0.02622 =
0.02811 0.00402 0.00943 0.01084
AFIX 23
H83A 2 0.566467 0.654645 0.380905 11.00000 -1.20000
H83B 2 0.503963 0.670978 0.331859 11.00000 -1.20000
AFIX 0
C84A 1 0.413825 0.624113 0.381126 11.00000 0.02625 0.02801 =
0.03125 0.00676 0.01065 0.00841
AFIX 13
H84A 2 0.361393 0.647900 0.364507 11.00000 -1.20000
AFIX 0
C85A 1 0.422842 0.641158 0.435217 11.00000 0.03643 0.03884 =
0.03589 0.01553 0.01892 0.01301
AFIX 137
H85A 2 0.478832 0.624762 0.452459 11.00000 -1.50000
H85B 2 0.357061 0.597083 0.442273 11.00000 -1.50000
H85C 2 0.438420 0.712572 0.445637 11.00000 -1.50000
AFIX 0
C86A 1 0.375587 0.511025 0.362725 11.00000 0.05028 0.03079 =
0.05496 0.00132 0.02392 0.00169
AFIX 137
H86A 2 0.369272 0.501379 0.327921 11.00000 -1.50000
H86B 2 0.307606 0.473264 0.369426 11.00000 -1.50000
H86C 2 0.425323 0.485798 0.379010 11.00000 -1.50000
AFIX 0
N91A 3 0.745349 0.917703 0.392130 11.00000 0.01858 0.03418 =
0.01692 0.00352 0.00468 0.00652
AFIX 43
H91A 2 0.750423 0.923806 0.423371 11.00000 -1.20000
AFIX 0
C91A 1 0.831298 0.982277 0.373008 11.00000 0.01867 0.03515 =
0.02061 0.00622 0.00655 0.00689
AFIX 13
H91B 2 0.850851 0.939343 0.351748 11.00000 -1.20000
AFIX 0
C92A 1 0.792295 1.051326 0.343435 11.00000 0.01953 0.03412 =
0.02031 0.00433 0.00126 0.00215
O92A 4 0.750080 1.098649 0.361213 11.00000 0.04155 0.04409 =
0.02698 0.00377 0.00525 0.02150
C93A 1 0.924266 1.045075 0.415279 11.00000 0.02085 0.03646 =
0.02038 0.00521 0.00218 0.00675
AFIX 23
H93A 2 0.904868 1.090085 0.434809 11.00000 -1.20000
H93B 2 0.940029 0.998202 0.436047 11.00000 -1.20000
AFIX 0
C94A 1 1.020819 1.109455 0.399648 11.00000 0.02131 0.03556 =
0.01868 0.00670 0.00149 0.00861
C95A 1 1.062583 1.214786 0.409621 11.00000 0.04045 0.03582 =
0.05060 0.00749 0.01785 0.01128
AFIX 43
H95A 2 1.028881 1.246793 0.425582 11.00000 -1.20000
AFIX 0
C96A 1 1.153373 1.274224 0.396513 11.00000 0.04876 0.03706 =
0.07039 0.01442 0.02271 0.00635
AFIX 43
H96A 2 1.181303 1.346377 0.403569 11.00000 -1.20000
AFIX 0
C97A 1 1.202384 1.228879 0.373497 11.00000 0.03085 0.04749 =
0.05032 0.02187 0.01621 0.00629
AFIX 43
H97A 2 1.263897 1.269505 0.364225 11.00000 -1.20000
AFIX 0
C98A 1 1.162414 1.123986 0.363734 11.00000 0.02631 0.06047 =
0.03052 0.01729 0.00898 0.02162
AFIX 43
H98A 2 1.196897 1.092664 0.347933 11.00000 -1.20000
AFIX 0
C99A 1 1.072235 1.064009 0.376843 11.00000 0.02271 0.03872 =
0.02736 0.00798 0.00194 0.01271
AFIX 43
H99A 2 1.045539 0.991877 0.370257 11.00000 -1.20000
AFIX 0
N01A 3 0.799792 1.053278 0.297625 11.00000 0.02200 0.03682 =
0.02264 0.00747 0.00437 0.00617
C01A 1 0.756882 1.111914 0.267037 11.00000 0.03454 0.03042 =
0.02402 0.00738 0.00294 0.00735
AFIX 13
H01A 2 0.757275 1.171118 0.287030 11.00000 -1.20000
AFIX 0
C02A 1 0.647246 1.046636 0.235574 11.00000 0.03030 0.02697 =
0.02159 0.00318 0.00511 0.00905
O02A 4 0.608142 1.084327 0.204932 11.00000 0.04066 0.02857 =
0.02910 0.00654 -0.00067 0.01287
C03A 1 0.834333 1.148523 0.235740 11.00000 0.03273 0.04522 =
0.03072 0.01378 0.00256 -0.00330
AFIX 23
H03A 2 0.803379 1.166436 0.205530 11.00000 -1.20000
H03B 2 0.897962 1.208360 0.253120 11.00000 -1.20000
AFIX 0
C04A 1 0.857693 1.056713 0.225686 11.00000 0.02862 0.06395 =
0.02606 0.01272 0.01265 0.00919
AFIX 23
H04A 2 0.925560 1.077378 0.217165 11.00000 -1.20000
H04B 2 0.802815 1.006263 0.199078 11.00000 -1.20000
AFIX 0
C05A 1 0.859965 1.012714 0.273415 11.00000 0.02753 0.06256 =
0.02398 0.00927 0.00971 0.01617
AFIX 23
H05A 2 0.827024 0.937312 0.267453 11.00000 -1.20000
H05B 2 0.932142 1.036085 0.292893 11.00000 -1.20000
AFIX 0
REM MOL 2 --------------------------------
N11B 3 0.383422 0.991387 0.560882 11.00000 0.02671 0.02602 =
0.01820 0.00002 0.00659 0.01488
AFIX 43
H11C 2 0.388888 1.038884 0.583219 11.00000 -1.20000
AFIX 0
C11B 1 0.472304 0.965468 0.562103 11.00000 0.02912 0.02810 =
0.01636 0.00296 0.00825 0.01611
AFIX 13
H11D 2 0.470553 0.940454 0.528536 11.00000 -1.20000
AFIX 0
C12B 1 0.461049 0.879866 0.592321 11.00000 0.02613 0.02902 =
0.01926 0.00239 0.00869 0.01479
O12B 4 0.464750 0.891815 0.635459 11.00000 0.06243 0.03320 =
0.02103 0.00659 0.01835 0.02648
C13B 1 0.574005 1.060465 0.582303 11.00000 0.02661 0.03131 =
0.01818 0.00387 0.00726 0.01366
AFIX 13
H13B 2 0.569986 1.091323 0.613558 11.00000 -1.20000
AFIX 0
C14B 1 0.667344 1.033192 0.591940 11.00000 0.02863 0.04295 =
0.02784 0.00735 0.00807 0.01751
AFIX 137
H14D 2 0.660379 0.987574 0.616294 11.00000 -1.50000
H14E 2 0.731337 1.095462 0.603649 11.00000 -1.50000
H14F 2 0.670202 0.999041 0.562062 11.00000 -1.50000
AFIX 0
C15B 1 0.586730 1.138978 0.547561 11.00000 0.03186 0.02793 =
0.03097 0.00557 0.00960 0.01126
AFIX 137
H15D 2 0.651461 1.199719 0.560880 11.00000 -1.50000
H15E 2 0.527770 1.157861 0.543209 11.00000 -1.50000
H15F 2 0.589091 1.109535 0.516388 11.00000 -1.50000
AFIX 0
N21B 3 0.446224 0.790539 0.568426 11.00000 0.03293 0.02422 =
0.01674 0.00349 0.00707 0.01337
AFIX 43
H21C 2 0.446162 0.786908 0.537659 11.00000 -1.20000
AFIX 0
C21B 1 0.430203 0.699142 0.590996 11.00000 0.02769 0.02406 =
0.02218 0.00368 0.00640 0.01182
AFIX 13
H21D 2 0.413881 0.708858 0.622753 11.00000 -1.20000
AFIX 0
C22B 1 0.530543 0.683586 0.599075 11.00000 0.02847 0.01769 =
0.02287 0.00371 0.00798 0.00860
O22B 4 0.561396 0.663530 0.564218 11.00000 0.03979 0.03490 =
0.02179 0.00400 0.01089 0.02116
C23B 1 0.339607 0.607462 0.558600 11.00000 0.03114 0.02870 =
0.02871 0.00185 0.00484 0.01250
AFIX 23
H23C 2 0.355593 0.600111 0.526921 11.00000 -1.20000
H23D 2 0.276813 0.621472 0.553259 11.00000 -1.20000
AFIX 0
C24B 1 0.314503 0.505790 0.578254 11.00000 0.03199 0.02560 =
0.04686 0.00309 0.00787 0.01035
AFIX 13
H24B 2 0.378936 0.493330 0.584531 11.00000 -1.20000
AFIX 0
C25B 1 0.280466 0.506019 0.625070 11.00000 0.04442 0.03198 =
0.05051 0.01259 0.01393 0.01169
AFIX 137
H25D 2 0.335179 0.561055 0.649293 11.00000 -1.50000
H25E 2 0.267817 0.440525 0.636516 11.00000 -1.50000
H25F 2 0.216423 0.516627 0.619631 11.00000 -1.50000
AFIX 0
C26B 1 0.231545 0.420224 0.539744 11.00000 0.04350 0.02935 =
0.06390 -0.00340 0.00955 0.00753
AFIX 137
H26D 2 0.167937 0.431551 0.532524 11.00000 -1.50000
H26E 2 0.216707 0.354783 0.551532 11.00000 -1.50000
H26F 2 0.256716 0.419389 0.510445 11.00000 -1.50000
AFIX 0
N31B 3 0.579639 0.694443 0.645132 11.00000 0.02444 0.02386 =
0.02071 0.00409 0.01000 0.00961
AFIX 43
H31C 2 0.550932 0.707958 0.667463 11.00000 -1.20000
AFIX 0
C31B 1 0.678002 0.685304 0.660790 11.00000 0.02542 0.02581 =
0.01987 0.00410 0.00899 0.01171
AFIX 13
H31D 2 0.703190 0.673702 0.631852 11.00000 -1.20000
AFIX 0
C32B 1 0.656700 0.593043 0.686953 11.00000 0.02009 0.02406 =
0.02046 0.00272 0.00808 0.00962
O32B 4 0.652275 0.597707 0.729696 11.00000 0.02832 0.02655 =
0.02097 0.00428 0.01045 0.01052
C33B 1 0.760614 0.781298 0.693764 11.00000 0.02556 0.02794 =
0.02393 0.00359 0.00686 0.00870
AFIX 23
H33C 2 0.738585 0.787968 0.723904 11.00000 -1.20000
H33D 2 0.826392 0.772823 0.702349 11.00000 -1.20000
AFIX 0
C34B 1 0.781632 0.879502 0.672348 11.00000 0.03052 0.02523 =
0.02777 0.00490 0.00886 0.00889
AFIX 13
H34B 2 0.717620 0.892547 0.667974 11.00000 -1.20000
AFIX 0
C35B 1 0.806990 0.873252 0.623501 11.00000 0.04067 0.03429 =
0.03725 0.00889 0.01953 0.00929
AFIX 137
H35D 2 0.867002 0.856201 0.626586 11.00000 -1.50000
H35E 2 0.823332 0.939093 0.611974 11.00000 -1.50000
H35F 2 0.746965 0.820440 0.600490 11.00000 -1.50000
AFIX 0
C36B 1 0.870435 0.968908 0.706992 11.00000 0.04748 0.03140 =
0.03926 0.00065 0.00677 0.00171
AFIX 137
H36D 2 0.933712 0.956949 0.712345 11.00000 -1.50000
H36E 2 0.851910 0.975259 0.737748 11.00000 -1.50000
H36F 2 0.882623 1.031845 0.693097 11.00000 -1.50000
AFIX 0
N41B 3 0.641235 0.506238 0.660723 11.00000 0.03347 0.02626 =
0.02213 0.00751 0.01411 0.01457
AFIX 43
H41C 2 0.646701 0.505407 0.630672 11.00000 -1.20000
AFIX 0
C41B 1 0.615271 0.413123 0.682360 11.00000 0.02948 0.02487 =
0.02089 0.00509 0.01049 0.01291
AFIX 13
H41D 2 0.668360 0.426700 0.713222 11.00000 -1.20000
AFIX 0
C42B 1 0.508028 0.383462 0.693639 11.00000 0.02916 0.02242 =
0.02376 0.00398 0.01083 0.01163
O42B 4 0.431789 0.372757 0.662509 11.00000 0.03191 0.03937 =
0.02551 0.00791 0.01031 0.01678
C43B 1 0.617959 0.328774 0.648254 11.00000 0.03340 0.02487 =
0.03018 0.00502 0.01619 0.01304
AFIX 23
H43C 2 0.580647 0.261770 0.657831 11.00000 -1.20000
H43D 2 0.581896 0.328410 0.614988 11.00000 -1.20000
AFIX 0
C44B 1 0.728151 0.344833 0.649540 11.00000 0.03567 0.02908 =
0.02350 -0.00178 0.01129 0.01507
C45B 1 0.790373 0.416312 0.625530 11.00000 0.04127 0.03343 =
0.04135 0.00524 0.02193 0.01644
AFIX 43
H45B 2 0.761914 0.453656 0.605670 11.00000 -1.20000
AFIX 0
C46B 1 0.893396 0.433295 0.630413 11.00000 0.03569 0.04350 =
0.05854 -0.01120 0.02276 0.00757
AFIX 43
H46B 2 0.935090 0.482749 0.614066 11.00000 -1.20000
AFIX 0
C47B 1 0.935931 0.380079 0.658347 11.00000 0.03690 0.09145 =
0.04561 -0.02212 0.00458 0.03215
AFIX 43
H47B 2 1.007263 0.393752 0.662235 11.00000 -1.20000
AFIX 0
C48B 1 0.873850 0.305533 0.681111 11.00000 0.06510 0.09971 =
0.03145 -0.00086 0.00451 0.05968
AFIX 43
H48B 2 0.902062 0.265990 0.699430 11.00000 -1.20000
AFIX 0
C49B 1 0.770970 0.288831 0.677126 11.00000 0.05867 0.06003 =
0.03111 0.01182 0.01858 0.03973
AFIX 43
H49B 2 0.729434 0.238867 0.693317 11.00000 -1.20000
AFIX 0
N51B 3 0.504564 0.372978 0.740231 11.00000 0.02785 0.02476 =
0.02125 0.00375 0.01161 0.01219
C51B 1 0.410929 0.352630 0.757556 11.00000 0.02850 0.02211 =
0.02521 0.00446 0.01388 0.00967
AFIX 13
H51B 2 0.347316 0.311532 0.731462 11.00000 -1.20000
AFIX 0
C52B 1 0.404864 0.450005 0.779007 11.00000 0.02413 0.02610 =
0.02240 0.00393 0.00783 0.01030
O52B 4 0.340074 0.441064 0.802759 11.00000 0.03539 0.02988 =
0.04244 0.00314 0.02540 0.01068
C53B 1 0.423186 0.290280 0.797881 11.00000 0.04256 0.02625 =
0.02691 0.00867 0.02023 0.01505
AFIX 23
H53C 2 0.380460 0.292050 0.820719 11.00000 -1.20000
H53D 2 0.404065 0.218568 0.784787 11.00000 -1.20000
AFIX 0
C54B 1 0.538888 0.345285 0.821700 11.00000 0.04163 0.03495 =
0.02654 0.01223 0.01610 0.02088
AFIX 23
H54C 2 0.564710 0.298994 0.838416 11.00000 -1.20000
H54D 2 0.553046 0.404903 0.845266 11.00000 -1.20000
AFIX 0
C55B 1 0.590219 0.379002 0.779707 11.00000 0.03529 0.02943 =
0.02461 0.00808 0.01164 0.01933
AFIX 23
H55C 2 0.645005 0.449444 0.788497 11.00000 -1.20000
H55D 2 0.621423 0.332976 0.770497 11.00000 -1.20000
AFIX 0
N61B 3 0.473166 0.538905 0.771420 11.00000 0.02520 0.02534 =
0.02187 0.00420 0.01099 0.01159
AFIX 43
H61C 2 0.515241 0.538571 0.753063 11.00000 -1.20000
AFIX 0
C61B 1 0.480423 0.636476 0.792500 11.00000 0.02747 0.02327 =
0.02205 0.00573 0.01061 0.01284
AFIX 13
H61D 2 0.436343 0.624380 0.816337 11.00000 -1.20000
AFIX 0
C62B 1 0.439736 0.686487 0.752520 11.00000 0.02618 0.02250 =
0.02123 0.00212 0.00894 0.01010
O62B 4 0.482612 0.709323 0.719225 11.00000 0.04122 0.05103 =
0.02959 0.01812 0.02148 0.02767
C63B 1 0.593021 0.708554 0.818128 11.00000 0.02865 0.02906 =
0.02399 0.00168 0.00691 0.01164
AFIX 13
H63B 2 0.634763 0.726401 0.793379 11.00000 -1.20000
AFIX 0
C64B 1 0.642041 0.659092 0.854993 11.00000 0.03219 0.04207 =
0.03700 0.00168 0.00126 0.01793
AFIX 137
H64D 2 0.599576 0.637218 0.878417 11.00000 -1.50000
H64E 2 0.712220 0.708382 0.871719 11.00000 -1.50000
H64F 2 0.645871 0.599847 0.838564 11.00000 -1.50000
AFIX 0
C65B 1 0.593980 0.806498 0.841999 11.00000 0.03605 0.02833 =
0.03561 -0.00182 0.00627 0.00903
AFIX 137
H65D 2 0.551024 0.790020 0.865469 11.00000 -1.50000
H65E 2 0.566050 0.839184 0.817370 11.00000 -1.50000
H65F 2 0.665482 0.852982 0.858438 11.00000 -1.50000
AFIX 0
N71B 3 0.357791 0.704528 0.756566 11.00000 0.02764 0.02412 =
0.02267 0.00879 0.01249 0.01359
AFIX 43
H71C 2 0.328585 0.684635 0.780550 11.00000 -1.20000
AFIX 0
C71B 1 0.315663 0.756452 0.722125 11.00000 0.03010 0.02332 =
0.02097 0.00734 0.01033 0.01365
AFIX 13
H71D 2 0.341808 0.754532 0.692436 11.00000 -1.20000
AFIX 0
C72B 1 0.352537 0.867475 0.744469 11.00000 0.02395 0.02648 =
0.01889 0.00574 0.00761 0.01325
O72B 4 0.332382 0.889080 0.782535 11.00000 0.04308 0.03329 =
0.02358 0.00897 0.01946 0.02151
C73B 1 0.196483 0.705605 0.708470 11.00000 0.02786 0.02890 =
0.03261 0.01054 0.00787 0.00993
AFIX 23
H73C 2 0.172787 0.631775 0.698022 11.00000 -1.20000
H73D 2 0.170412 0.713759 0.737196 11.00000 -1.20000
AFIX 0
C74B 1 0.150239 0.751254 0.667893 11.00000 0.02743 0.02849 =
0.03192 0.00835 0.00513 0.00984
AFIX 13
H74B 2 0.191575 0.826774 0.674502 11.00000 -1.20000
AFIX 0
C75B 1 0.159000 0.713329 0.618962 11.00000 0.03971 0.03626 =
0.03325 0.00369 0.00063 0.01647
AFIX 137
H75D 2 0.117140 0.639641 0.610935 11.00000 -1.50000
H75E 2 0.231871 0.728196 0.620090 11.00000 -1.50000
H75F 2 0.133625 0.747747 0.594379 11.00000 -1.50000
AFIX 0
C76B 1 0.037813 0.730419 0.667468 11.00000 0.03515 0.05337 =
0.05029 0.01678 0.00672 0.02112
AFIX 137
H76D 2 0.008952 0.756584 0.640116 11.00000 -1.50000
H76E 2 0.035574 0.764431 0.697535 11.00000 -1.50000
H76F 2 -0.003278 0.656862 0.664482 11.00000 -1.50000
AFIX 0
N81B 3 0.406394 0.935842 0.719746 11.00000 0.02619 0.02037 =
0.01767 0.00102 0.00864 0.00895
AFIX 43
H81C 2 0.417547 0.913080 0.693209 11.00000 -1.20000
AFIX 0
C81B 1 0.448244 1.046159 0.733712 11.00000 0.02497 0.02178 =
0.01874 0.00229 0.00539 0.01067
AFIX 13
H81D 2 0.431065 1.061696 0.764527 11.00000 -1.20000
AFIX 0
C82B 1 0.396799 1.088011 0.693412 11.00000 0.02242 0.01862 =
0.01787 -0.00139 0.00419 0.00746
O82B 4 0.433743 1.111491 0.658335 11.00000 0.02592 0.02608 =
0.01997 0.00416 0.00803 0.01093
C83B 1 0.566413 1.093335 0.740211 11.00000 0.02527 0.02529 =
0.03014 0.00660 0.00599 0.00979
AFIX 23
H83C 2 0.581846 1.078548 0.709189 11.00000 -1.20000
H83D 2 0.592644 1.168217 0.748037 11.00000 -1.20000
AFIX 0
SAME C84B C85' C86'
C84B 1 0.625371 1.056160 0.779056 11.00000 0.03136 0.02970 =
0.03708 0.00909 0.00132 0.01334
part 1 ! H atom treatment
AFIX 13
H84B 2 0.603978 0.981927 0.768748 21.00000 -1.20000
AFIX 13
part 2
H84' 2 0.573963 0.990006 0.784930 -21.00000 -1.20000
AFIX 0
part 1
C85B 1 0.606269 1.067891 0.827160 21.00000 0.03980 0.03830 =
0.02774 0.00390 -0.00118 0.01822
AFIX 137
H85D 2 0.619037 1.138870 0.836702 21.00000 -1.50000
H85E 2 0.653059 1.049284 0.850472 21.00000 -1.50000
H85F 2 0.533992 1.023329 0.826339 21.00000 -1.50000
AFIX 0
C86B 1 0.742745 1.112335 0.780403 21.00000 0.03249 0.05885 =
0.05933 0.02734 0.00695 0.02252
AFIX 137
H86D 2 0.765696 1.185668 0.789780 21.00000 -1.50000
H86E 2 0.753789 1.099687 0.748426 21.00000 -1.50000
H86F 2 0.782807 1.087095 0.803855 21.00000 -1.50000
AFIX 0
part 2
rem C84' 1 0.625206 1.056643 0.779049 21.00000 0.03206
rem AFIX 13
rem H84' 2 0.603417 0.982384 0.768611 21.00000 -1.20000
rem AFIX 0
C85' 1 0.663385 1.133406 0.827485 -21.00000 0.05426 0.04991 =
0.03266 0.00805 0.00806 0.01853
AFIX 137
H85G 2 0.698103 1.108268 0.853347 -21.00000 -1.50000
H85H 2 0.603391 1.139399 0.836105 -21.00000 -1.50000
H85I 2 0.712176 1.200337 0.822961 -21.00000 -1.50000
AFIX 0
C86' 1 0.710813 1.037398 0.768974 -21.00000 0.05219 0.07279 =
0.05984 0.00870 0.00397 0.03456
AFIX 137
H86G 2 0.688223 0.994599 0.737544 -21.00000 -1.50000
H86H 2 0.733943 1.002490 0.793995 -21.00000 -1.50000
H86I 2 0.768390 1.102343 0.768528 -21.00000 -1.50000
AFIX 0
part 0
N91B 3 0.307913 1.092893 0.697316 11.00000 0.02557 0.03258 =
0.01535 0.00341 0.00619 0.01481
AFIX 43
H91C 2 0.287638 1.084688 0.724382 11.00000 -1.20000
AFIX 0
C91B 1 0.245491 1.112139 0.655619 11.00000 0.02493 0.02934 =
0.01833 0.00551 0.00698 0.01429
AFIX 13
H91D 2 0.284078 1.181480 0.647751 11.00000 -1.20000
AFIX 0
C92B 1 0.221694 1.030340 0.613172 11.00000 0.02177 0.02709 =
0.02031 0.00528 0.00579 0.01111
O92B 4 0.191030 0.940707 0.618843 11.00000 0.04417 0.02483 =
0.02284 0.00630 0.00752 0.01103
C93B 1 0.143237 1.103445 0.667364 11.00000 0.02716 0.04548 =
0.02110 0.00542 0.00852 0.01959
AFIX 23
H93C 2 0.105352 1.034069 0.674469 11.00000 -1.20000
H93D 2 0.158891 1.152614 0.696418 11.00000 -1.20000
AFIX 0
C94B 1 0.075343 1.124523 0.625895 11.00000 0.02403 0.04271 =
0.02151 0.00534 0.00855 0.01746
C95B 1 0.014181 1.048677 0.586531 11.00000 0.02298 0.03196 =
0.02910 0.00598 0.00689 0.00652
AFIX 43
H95B 2 0.013017 0.982537 0.586553 11.00000 -1.20000
AFIX 0
C96B 1 -0.044513 1.068734 0.547646 11.00000 0.02517 0.04187 =
0.02784 0.00432 0.00311 0.00907
AFIX 43
H96B 2 -0.085619 1.016496 0.521071 11.00000 -1.20000
AFIX 0
C97B 1 -0.043804 1.164058 0.547168 11.00000 0.03623 0.05271 =
0.02912 0.01117 0.00480 0.02400
AFIX 43
H97B 2 -0.084857 1.177491 0.520473 11.00000 -1.20000
AFIX 0
C98B 1 0.017036 1.240498 0.585785 11.00000 0.04562 0.04447 =
0.03683 0.00664 0.00861 0.02715
AFIX 43
H98B 2 0.018357 1.306650 0.585411 11.00000 -1.20000
AFIX 0
C99B 1 0.075971 1.220319 0.624964 11.00000 0.03630 0.04571 =
0.02962 -0.00210 0.00456 0.02151
AFIX 43
H99B 2 0.117181 1.272811 0.651425 11.00000 -1.20000
AFIX 0
N01B 3 0.235946 1.059317 0.570394 11.00000 0.02381 0.02464 =
0.01710 0.00333 0.00576 0.01131
C01B 1 0.208599 0.980785 0.528944 11.00000 0.02281 0.02768 =
0.01688 0.00176 0.00402 0.00869
AFIX 13
H01B 2 0.143016 0.921011 0.529280 11.00000 -1.20000
AFIX 0
C02B 1 0.295390 0.945954 0.527428 11.00000 0.02678 0.02295 =
0.01544 0.00502 0.00760 0.00862
O02B 4 0.280633 0.878780 0.494227 11.00000 0.03192 0.03213 =
0.02001 -0.00319 0.00648 0.01204
C03B 1 0.189986 1.034658 0.485970 11.00000 0.03194 0.03987 =
0.01937 0.00788 0.00386 0.01909
AFIX 23
H03C 2 0.204842 1.006805 0.457373 11.00000 -1.20000
H03D 2 0.117463 1.027955 0.477704 11.00000 -1.20000
AFIX 0
C04B 1 0.266493 1.145334 0.503896 11.00000 0.03512 0.03416 =
0.02509 0.01273 0.00966 0.01738
AFIX 23
H04C 2 0.244567 1.191998 0.485401 11.00000 -1.20000
H04D 2 0.337305 1.156288 0.501220 11.00000 -1.20000
AFIX 0
C05B 1 0.263019 1.161750 0.556485 11.00000 0.03081 0.02574 =
0.02497 0.00876 0.00888 0.01115
AFIX 23
H05C 2 0.331345 1.211017 0.576424 11.00000 -1.20000
H05D 2 0.209579 1.186752 0.559736 11.00000 -1.20000
AFIX 0
REM MOL 3 --------------------------------
N11C 3 0.117278 0.207785 0.881805 11.00000 0.02978 0.02280 =
0.02726 0.00602 0.01387 0.01385
AFIX 43
H11E 2 0.068885 0.205401 0.896766 11.00000 -1.20000
AFIX 0
C11C 1 0.168096 0.299166 0.861197 11.00000 0.03232 0.02522 =
0.02419 0.00559 0.01405 0.01384
AFIX 13
H11F 2 0.235449 0.301093 0.856242 11.00000 -1.20000
AFIX 0
C12C 1 0.191060 0.392590 0.896334 11.00000 0.02713 0.02603 =
0.02016 0.00593 0.00992 0.01494
O12C 4 0.142443 0.387506 0.927731 11.00000 0.03255 0.02646 =
0.02439 0.00401 0.01465 0.01166
C13C 1 0.101057 0.300911 0.812049 11.00000 0.04629 0.02968 =
0.02237 0.00514 0.01240 0.01758
AFIX 13
H13C 2 0.139286 0.366586 0.800837 11.00000 -1.20000
AFIX 0
C14C 1 0.087703 0.214455 0.774599 11.00000 0.05350 0.04503 =
0.02559 -0.00208 0.00936 0.02442
AFIX 137
H14G 2 0.047265 0.148945 0.783839 11.00000 -1.50000
H14H 2 0.156175 0.218218 0.772810 11.00000 -1.50000
H14I 2 0.051086 0.220640 0.743082 11.00000 -1.50000
AFIX 0
C15C 1 -0.002553 0.297811 0.816893 11.00000 0.05442 0.05607 =
0.02885 0.00952 0.00887 0.03683
AFIX 137
H15G 2 -0.040620 0.304896 0.785950 11.00000 -1.50000
H15H 2 0.009006 0.353826 0.841452 11.00000 -1.50000
H15I 2 -0.043170 0.232702 0.826413 11.00000 -1.50000
AFIX 0
N21C 3 0.264038 0.478363 0.888693 11.00000 0.03262 0.02392 =
0.02297 0.00525 0.01637 0.01336
AFIX 43
H21E 2 0.295121 0.474169 0.865677 11.00000 -1.20000
AFIX 0
C21C 1 0.295389 0.578174 0.915965 11.00000 0.02827 0.02689 =
0.01664 0.00115 0.00813 0.01126
AFIX 13
H21F 2 0.257338 0.572336 0.942030 11.00000 -1.20000
AFIX 0
C22C 1 0.269559 0.644915 0.881040 11.00000 0.03677 0.02201 =
0.02370 0.00296 0.01380 0.01325
O22C 4 0.306014 0.657410 0.845675 11.00000 0.08367 0.05495 =
0.03798 0.02771 0.04265 0.05233
SAME C23C C24' C25' C26'
C23C 1 0.412712 0.621030 0.937809 11.00000 0.04126 0.05632 =
0.03950 0.00374 0.01233 0.01322
part 1
AFIX 23
H23E 2 0.426098 0.567454 0.954111 21.00000 -1.20000
H23F 2 0.446807 0.629968 0.910603 21.00000 -1.20000
AFIX 23
part 2
H23G 2 0.441099 0.588076 0.916721 -21.00000 -1.20000
H23H 2 0.441315 0.694152 0.934413 -21.00000 -1.20000
AFIX 0
part 1
C24C 1 0.466049 0.713673 0.971045 21.00000 0.03455 0.03401 =
0.03190 -0.00333 -0.00058 0.01123
AFIX 13
H24C 2 0.451330 0.767888 0.955220 21.00000 -1.20000
AFIX 0
C25C 1 0.429709 0.707840 1.017870 21.00000 0.04077 0.05850 =
0.03633 -0.01482 0.00629 0.01668
AFIX 137
H25G 2 0.354152 0.685575 1.010381 21.00000 -1.50000
H25H 2 0.463623 0.775197 1.037719 21.00000 -1.50000
H25I 2 0.448070 0.659010 1.035510 21.00000 -1.50000
AFIX 0
C26C 1 0.584329 0.746930 0.982782 21.00000 0.03698 0.08055 =
0.03782 -0.01422 0.00048 0.00712
AFIX 137
H26G 2 0.600698 0.692077 0.995259 21.00000 -1.50000
H26H 2 0.618389 0.808200 1.007090 21.00000 -1.50000
H26I 2 0.609307 0.761716 0.953480 21.00000 -1.50000
AFIX 0
part 2
rem C23' 1 0.412280 0.621587 0.937334 -21.00000 0.05121
rem AFIX 23
rem H23g 2 0.426390 0.568076 0.953375 -21.00000 -1.20000
rem H23h 2 0.445871 0.631082 0.909954 -21.00000 -1.20000
rem AFIX 0
C24' 1 0.454010 0.615482 0.982917 -21.00000 0.03010 0.03391 =
0.02083 0.00388 0.00049 0.01446
AFIX 13
H24' 2 0.424265 0.540775 0.984540 -21.00000 -1.20000
AFIX 0
C25' 1 0.433287 0.661263 1.026405 -21.00000 0.04828 0.04330 =
0.02114 0.00174 0.00421 0.01713
AFIX 137
H25J 2 0.480382 0.733749 1.034685 -21.00000 -1.50000
H25K 2 0.444920 0.626050 1.053697 -21.00000 -1.50000
H25L 2 0.361142 0.653630 1.018991 -21.00000 -1.50000
AFIX 0
C26' 1 0.569378 0.644369 0.989944 -21.00000 0.03233 0.05792 =
0.04794 0.00840 -0.00186 0.01925
AFIX 137
H26J 2 0.581151 0.609329 0.962929 -21.00000 -1.50000
H26K 2 0.595632 0.624272 1.020088 -21.00000 -1.50000
H26L 2 0.605985 0.718194 0.991360 -21.00000 -1.50000
AFIX 0
part 0
N31C 3 0.205268 0.684782 0.890973 11.00000 0.03692 0.02472 =
0.02002 0.00561 0.01390 0.01573
AFIX 43
H31E 2 0.179186 0.669105 0.916190 11.00000 -1.20000
AFIX 0
C31C 1 0.176366 0.753063 0.861941 11.00000 0.03902 0.02584 =
0.02211 0.00403 0.01106 0.01751
AFIX 13
H31F 2 0.208855 0.760385 0.833837 11.00000 -1.20000
AFIX 0
C32C 1 0.223227 0.856217 0.894553 11.00000 0.03465 0.02524 =
0.02085 0.00606 0.00747 0.01834
O32C 4 0.186529 0.867971 0.928657 11.00000 0.03474 0.02642 =
0.02002 0.00430 0.01049 0.01568
C33C 1 0.058871 0.715302 0.843428 11.00000 0.03853 0.03613 =
0.03253 -0.00038 0.00721 0.02040
AFIX 23
H33E 2 0.024215 0.671146 0.865574 11.00000 -1.20000
H33F 2 0.041016 0.774696 0.844184 11.00000 -1.20000
AFIX 0
C34C 1 0.016059 0.656193 0.792658 11.00000 0.04262 0.05000 =
0.03350 0.00624 0.00793 0.01197
AFIX 13
H34C 2 0.053228 0.702600 0.771416 11.00000 -1.20000
AFIX 0
C35C 1 0.034666 0.562270 0.786167 11.00000 0.05787 0.04219 =
0.05595 -0.01734 0.02222 0.00412
AFIX 137
H35G 2 0.004920 0.516914 0.808550 11.00000 -1.50000
H35H 2 0.109607 0.581020 0.792685 11.00000 -1.50000
H35I 2 0.001679 0.527260 0.753008 11.00000 -1.50000
AFIX 0
C36C 1 -0.098962 0.632942 0.774985 11.00000 0.04776 0.07362 =
0.04040 0.00911 0.00268 0.01381
AFIX 137
H36G 2 -0.123831 0.600215 0.741297 11.00000 -1.50000
H36H 2 -0.108105 0.696519 0.777557 11.00000 -1.50000
H36I 2 -0.138780 0.587168 0.794757 11.00000 -1.50000
AFIX 0
N41C 3 0.306269 0.929515 0.885373 11.00000 0.04003 0.02797 =
0.01879 0.00529 0.01267 0.01500
AFIX 43
H41E 2 0.325499 0.922798 0.858558 11.00000 -1.20000
AFIX 0
C41C 1 0.364483 1.021445 0.921196 11.00000 0.03181 0.02560 =
0.02209 0.00613 0.00945 0.01401
AFIX 13
H41F 2 0.317112 1.054091 0.926341 11.00000 -1.20000
AFIX 0
C42C 1 0.402606 0.987959 0.968281 11.00000 0.02580 0.02923 =
0.02433 0.00724 0.00901 0.01187
O42C 4 0.443386 0.927985 0.967758 11.00000 0.04742 0.04293 =
0.03379 0.01217 0.01427 0.03146
C43C 1 0.456802 1.097980 0.904770 11.00000 0.03714 0.03469 =
0.02843 0.00971 0.01536 0.01329
AFIX 23
H43E 2 0.507797 1.068849 0.902985 11.00000 -1.20000
H43F 2 0.432119 1.111774 0.872268 11.00000 -1.20000
AFIX 0
C44C 1 0.508217 1.196123 0.939862 11.00000 0.03060 0.03272 =
0.03083 0.01094 0.01642 0.00937
C45C 1 0.469134 1.270052 0.936021 11.00000 0.03861 0.03529 =
0.03906 0.01595 0.01633 0.01438
AFIX 43
H45C 2 0.415116 1.262233 0.908957 11.00000 -1.20000
AFIX 0
C46C 1 0.507884 1.354738 0.971075 11.00000 0.06374 0.03484 =
0.05911 0.01290 0.03037 0.02097
AFIX 43
H46C 2 0.480420 1.404510 0.967988 11.00000 -1.20000
AFIX 0
C47C 1 0.586412 1.366883 1.010510 11.00000 0.06211 0.03547 =
0.05198 0.00022 0.01779 0.00494
AFIX 43
H47C 2 0.612018 1.424316 1.034891 11.00000 -1.20000
AFIX 0
C48C 1 0.627920 1.295389 1.014567 11.00000 0.03930 0.05377 =
0.03827 0.00649 0.00725 0.00155
AFIX 43
H48C 2 0.682661 1.304289 1.041492 11.00000 -1.20000
AFIX 0
C49C 1 0.589577 1.210872 0.979340 11.00000 0.02776 0.04064 =
0.04127 0.01163 0.01414 0.00986
AFIX 43
H49C 2 0.618905 1.162496 0.982064 11.00000 -1.20000
AFIX 0
N51C 3 0.389330 1.025292 1.009173 11.00000 0.02473 0.02863 =
0.02013 0.00659 0.00626 0.01200
C51C 1 0.423062 0.994391 1.054934 11.00000 0.02713 0.03337 =
0.01998 0.00590 0.00378 0.01244
AFIX 13
H51C 2 0.488356 0.985045 1.055718 11.00000 -1.20000
AFIX 0
C52C 1 0.339455 0.897619 1.064626 11.00000 0.03072 0.03340 =
0.01892 0.00746 0.00874 0.01728
O52C 4 0.356841 0.866359 1.103350 11.00000 0.03741 0.04768 =
0.01950 0.01204 0.00818 0.01849
C53C 1 0.350359 1.104667 1.016517 11.00000 0.03266 0.03346 =
0.02840 0.00831 0.01309 0.01775
AFIX 23
H53E 2 0.277558 1.081921 0.997945 11.00000 -1.20000
H53F 2 0.394089 1.169256 1.006835 11.00000 -1.20000
AFIX 0
C54C 1 0.358220 1.117236 1.070550 11.00000 0.04521 0.03439 =
0.02711 0.00124 0.01072 0.01853
AFIX 23
H54E 2 0.291899 1.072809 1.077824 11.00000 -1.20000
H54F 2 0.376247 1.188819 1.083413 11.00000 -1.20000
AFIX 0
C55C 1 0.444750 1.085561 1.091761 11.00000 0.04196 0.03629 =
0.02499 0.00140 0.00291 0.01323
AFIX 23
H55E 2 0.514178 1.140857 1.094173 11.00000 -1.20000
H55F 2 0.439969 1.065714 1.123991 11.00000 -1.20000
AFIX 0
N61C 3 0.249044 0.852741 1.031720 11.00000 0.03106 0.02598 =
0.01770 0.00660 0.00910 0.01193
AFIX 43
H61E 2 0.242070 0.875179 1.003905 11.00000 -1.20000
AFIX 0
C61C 1 0.161775 0.767336 1.041032 11.00000 0.03263 0.02410 =
0.02095 0.00570 0.01290 0.01296
AFIX 13
H61F 2 0.166826 0.773962 1.076476 11.00000 -1.20000
AFIX 0
C62C 1 0.165276 0.666404 1.024669 11.00000 0.02593 0.02712 =
0.01962 0.00594 0.01090 0.01137
O62C 4 0.156328 0.638570 0.981854 11.00000 0.04215 0.03052 =
0.01891 0.00585 0.01339 0.01881
C63C 1 0.056794 0.764689 1.015045 11.00000 0.02846 0.02678 =
0.02822 0.00405 0.01077 0.01149
AFIX 13
H63C 2 0.048173 0.750281 0.979523 11.00000 -1.20000
AFIX 0
C64C 1 0.050501 0.866017 1.026678 11.00000 0.03932 0.03440 =
0.04490 0.00579 0.01143 0.02067
AFIX 137
H64G 2 -0.018450 0.860730 1.010747 11.00000 -1.50000
H64H 2 0.103704 0.919800 1.015165 11.00000 -1.50000
H64I 2 0.062209 0.882601 1.061592 11.00000 -1.50000
AFIX 0
C65C 1 -0.029461 0.678874 1.029749 11.00000 0.03750 0.03746 =
0.05548 0.01101 0.02580 0.01537
AFIX 137
H65G 2 -0.019868 0.690422 1.064749 11.00000 -1.50000
H65H 2 -0.027187 0.613792 1.020193 11.00000 -1.50000
H65I 2 -0.096919 0.677100 1.013780 11.00000 -1.50000
AFIX 0
N71C 3 0.176246 0.611043 1.059235 11.00000 0.04094 0.02487 =
0.01747 0.00253 0.00964 0.01693
AFIX 43
H71E 2 0.188966 0.637095 1.089543 11.00000 -1.20000
AFIX 0
C71C 1 0.167494 0.507934 1.047603 11.00000 0.03931 0.02620 =
0.01943 0.00456 0.01208 0.01932
AFIX 13
H71F 2 0.193814 0.503645 1.018158 11.00000 -1.20000
AFIX 0
C72C 1 0.052118 0.436275 1.036861 11.00000 0.03807 0.02700 =
0.02415 0.00911 0.01578 0.02230
O72C 4 0.004197 0.420811 1.068555 11.00000 0.04970 0.04022 =
0.02885 0.01081 0.02418 0.02378
C73C 1 0.231260 0.480918 1.089119 11.00000 0.04371 0.03719 =
0.01944 0.00579 0.00767 0.02319
AFIX 23
H73E 2 0.204702 0.485412 1.118088 11.00000 -1.20000
H73F 2 0.304170 0.532349 1.096187 11.00000 -1.20000
AFIX 0
C74C 1 0.230130 0.374798 1.080122 11.00000 0.04312 0.03402 =
0.03146 0.00481 0.00255 0.02188
AFIX 13
H74C 2 0.156304 0.323063 1.072166 11.00000 -1.20000
AFIX 0
C75C 1 0.277701 0.364299 1.038374 11.00000 0.07521 0.05674 =
0.03144 0.00251 0.00651 0.04852
AFIX 137
H75G 2 0.236827 0.373296 1.008751 11.00000 -1.50000
H75H 2 0.277615 0.296501 1.034427 11.00000 -1.50000
H75I 2 0.349311 0.416336 1.045046 11.00000 -1.50000
AFIX 0
C76C 1 0.288818 0.353652 1.125785 11.00000 0.07070 0.06263 =
0.04055 0.02080 0.01627 0.04738
AFIX 137
H76G 2 0.362115 0.401897 1.133289 11.00000 -1.50000
H76H 2 0.283500 0.283958 1.120711 11.00000 -1.50000
H76I 2 0.258478 0.361538 1.152643 11.00000 -1.50000
AFIX 0
N81C 3 0.007918 0.393855 0.990616 11.00000 0.03046 0.03793 =
0.02307 0.01080 0.01281 0.02048
AFIX 43
H81E 2 0.047259 0.407115 0.969847 11.00000 -1.20000
AFIX 0
C81C 1 -0.102444 0.326696 0.973132 11.00000 0.02691 0.04772 =
0.02891 0.01412 0.01197 0.02305
AFIX 13
H81F 2 -0.140389 0.344283 0.995345 11.00000 -1.20000
AFIX 0
C82C 1 -0.125688 0.214138 0.972303 11.00000 0.02711 0.04542 =
0.03057 0.00755 0.00810 0.01983
O82C 4 -0.214445 0.148661 0.956887 11.00000 0.02419 0.05465 =
0.07007 0.00594 -0.00037 0.01572
C83C 1 -0.143772 0.345634 0.923185 11.00000 0.02853 0.07422 =
0.03739 0.02686 0.00899 0.02228
AFIX 23
H83E 2 -0.215632 0.293221 0.910305 11.00000 -1.20000
H83F 2 -0.100928 0.336727 0.901775 11.00000 -1.20000
AFIX 0
C84C 1 -0.144575 0.451056 0.921119 11.00000 0.02931 0.07711 =
0.07055 0.05224 0.01080 0.01898
AFIX 13
H84C 2 -0.073743 0.504008 0.937462 11.00000 -1.20000
AFIX 0
C85C 1 -0.221754 0.463669 0.946113 11.00000 0.03611 0.04903 =
0.09704 0.03667 0.00827 0.02019
AFIX 137
H85J 2 -0.222544 0.530445 0.942809 11.00000 -1.50000
H85K 2 -0.202056 0.458806 0.980331 11.00000 -1.50000
H85L 2 -0.291087 0.409999 0.931528 11.00000 -1.50000
AFIX 0
C86C 1 -0.169312 0.466061 0.869168 11.00000 0.05267 0.15730 =
0.09113 0.09195 0.02921 0.05270
AFIX 137
H86J 2 -0.227216 0.404249 0.850474 11.00000 -1.50000
H86K 2 -0.108067 0.479980 0.856131 11.00000 -1.50000
H86L 2 -0.188712 0.523695 0.867170 11.00000 -1.50000
AFIX 0
N91C 3 -0.043203 0.193333 0.989328 11.00000 0.02257 0.03157 =
0.02799 0.00467 0.00565 0.01304
AFIX 43
H91E 2 0.018845 0.244309 0.997204 11.00000 -1.20000
AFIX 0
C91C 1 -0.050555 0.091611 0.995475 11.00000 0.02588 0.02960 =
0.02790 0.00453 0.00546 0.01130
AFIX 13
H91F 2 -0.120855 0.039869 0.977636 11.00000 -1.20000
AFIX 0
C92C 1 0.032302 0.080942 0.972168 11.00000 0.02698 0.02406 =
0.03188 0.00821 0.00810 0.01041
O92C 4 0.122353 0.110076 0.995183 11.00000 0.02813 0.04683 =
0.03648 0.00136 0.00449 0.01657
C93C 1 -0.032252 0.078515 1.048848 11.00000 0.03331 0.03592 =
0.03040 0.00817 0.00968 0.01671
AFIX 23
H93E 2 -0.025061 0.013789 1.052281 11.00000 -1.20000
H93F 2 0.033184 0.135025 1.067268 11.00000 -1.20000
AFIX 0
C94C 1 -0.121707 0.077760 1.069141 11.00000 0.03231 0.04859 =
0.02149 0.00662 0.00668 0.01399
C95C 1 -0.127155 0.167034 1.084815 11.00000 0.04392 0.05429 =
0.02686 0.00499 0.00824 0.02635
AFIX 43
H95C 2 -0.072866 0.230626 1.083765 11.00000 -1.20000
AFIX 0
C96C 1 -0.211322 0.164911 1.102143 11.00000 0.05320 0.08844 =
0.02603 0.00327 0.00661 0.04312
AFIX 43
H96C 2 -0.213997 0.226989 1.112870 11.00000 -1.20000
AFIX 0
C97C 1 -0.290082 0.074233 1.103835 11.00000 0.03666 0.12132 =
0.02861 0.00027 0.00542 0.03173
AFIX 43
H97C 2 -0.347076 0.073080 1.116007 11.00000 -1.20000
AFIX 0
C98C 1 -0.286426 -0.015663 1.087774 11.00000 0.03390 0.08786 =
0.04042 0.00420 0.01005 0.00028
AFIX 43
H98C 2 -0.341295 -0.078902 1.088751 11.00000 -1.20000
AFIX 0
C99C 1 -0.202980 -0.014321 1.070170 11.00000 0.04378 0.05339 =
0.03675 0.00533 0.01224 0.00878
AFIX 43
H99C 2 -0.201462 -0.076587 1.058790 11.00000 -1.20000
AFIX 0
N01C 3 0.002531 0.047222 0.924300 11.00000 0.02410 0.02861 =
0.02996 0.00729 0.00942 0.01289
C01C 1 0.075361 0.033069 0.898591 11.00000 0.03185 0.02752 =
0.03369 0.00820 0.01210 0.01746
AFIX 13
H01C 2 0.121886 0.008601 0.919921 11.00000 -1.20000
AFIX 0
C02C 1 0.141122 0.126970 0.878951 11.00000 0.02479 0.02667 =
0.02307 0.00140 0.00499 0.01226
O02C 4 0.209180 0.123877 0.860085 11.00000 0.03410 0.03316 =
0.03303 0.00469 0.01499 0.01988
C03C 1 0.002891 -0.051539 0.857144 11.00000 0.04044 0.02569 =
0.04788 -0.00185 0.01665 0.01206
AFIX 23
H03E 2 0.033598 -0.047227 0.828929 11.00000 -1.20000
H03F 2 -0.012821 -0.119557 0.867034 11.00000 -1.20000
AFIX 0
C04C 1 -0.093936 -0.030923 0.846036 11.00000 0.03395 0.04217 =
0.03611 -0.00590 0.00271 0.01275
AFIX 23
H04E 2 -0.084384 0.025348 0.826736 11.00000 -1.20000
H04F 2 -0.155214 -0.092511 0.828283 11.00000 -1.20000
AFIX 0
C05C 1 -0.106233 -0.001690 0.895351 11.00000 0.02681 0.04443 =
0.03185 0.00255 0.00494 0.01485
AFIX 23
H05E 2 -0.139609 0.046455 0.894258 11.00000 -1.20000
H05F 2 -0.147797 -0.062477 0.908355 11.00000 -1.20000
AFIX 0
HKLF 4
REM 181105LeuGS c(Val-Leu-Leu-D-Phe-Pro)2.4iPrOH.5HOH in P1
REM R1 = 0.0345 for 25914 Fo > 4sig(Fo) and 0.0351 for all 26402 data
REM 2530 parameters refined using 217 restraints
END
WGHT 0.0517 1.6468
REM Instructions for potential hydrogen bonds
HTAB O1W O72B
EQIV $1 x, y+1,
HTAB O1W O02C_$1
HTAB O2W O1E
HTAB O2W O72A
EQIV $2 x, y, z+
HTAB O3W O1F_$2
HTAB O3W O72C
HTAB O4W O42A
HTAB O4W O62A
HTAB O5W O82C
EQIV $3 x-1, y-1,
HTAB O5W O42C_$3
HTAB O1D O22B
HTAB O1E O92A
HTAB O1F O42A
HTAB O1G O52A
HTAB N11A O82A
EQIV $4 x, y, z-
HTAB C11A O52C_$4
HTAB C13A O82A
HTAB N21A O52C_$4
HTAB C21A O62A
HTAB N31A O62A
HTAB N41A O3W_$4
HTAB N61A O32A
HTAB C63A O02B
HTAB N71A O02B
HTAB C71A O12A
HTAB N81A O12A
HTAB N91A O2W
HTAB N11B O82B
HTAB C11B O72A
HTAB C13B O82B
HTAB N31B O62B
HTAB N41B O1D
EQIV $5 x, y-1,
HTAB C43B O82B_$5
HTAB N61B O32B
HTAB C61B O22C
HTAB C63B O32B
HTAB N71B O22C
HTAB N81B O12B
HTAB N91B O1W
HTAB C01B O1G
HTAB C13C O52B
HTAB N21C O52B
HTAB C21C O62C
HTAB N31C O62C
HTAB N41C O72B
HTAB C53C O92C_$1
HTAB N61C O32C
HTAB C61C O22A_$2
HTAB N71C O22A_$2
HTAB N81C O12C
HTAB N91C N81C
HTAB C01C O32C_$5
REM Highest difference peak 0.555, deepest hole -0.464, 1-sigma level 0.035
Q1 1 0.7720 1.2893 0.4596 11.00000 0.05 0.56
Q2 1 0.7773 0.8403 0.9690 11.00000 0.05 0.47
Q3 1 -0.3003 0.7951 0.4980 11.00000 0.05 0.40
Q4 1 0.4773 0.7840 0.1770 11.00000 0.05 0.38
Q5 1 -0.2074 0.7052 0.1400 11.00000 0.05 0.38
Q6 1 0.9203 1.3562 0.4391 11.00000 0.05 0.37
Q7 1 0.4750 0.6993 0.2157 11.00000 0.05 0.36
Q8 1 -0.3749 -0.0275 0.9218 11.00000 0.05 0.35
Q9 1 -0.1941 0.3929 0.8483 11.00000 0.05 0.30
Q10 1 -0.3628 -0.0781 0.9625 11.00000 0.05 0.30
Q11 1 -0.1636 0.6248 0.1354 11.00000 0.05 0.28
Q12 1 -0.1576 0.4033 0.8966 11.00000 0.05 0.27
Q13 1 -0.0885 0.8697 0.4784 11.00000 0.05 0.21
Q14 1 -0.0262 0.6190 0.8168 11.00000 0.05 0.21
Q15 1 -0.0964 -0.1071 0.8574 11.00000 0.05 0.20
Q16 1 0.1612 0.9316 0.7766 11.00000 0.05 0.19
Q17 1 0.7364 0.9578 0.4196 11.00000 0.05 0.18
Q18 1 0.6575 0.9922 0.7644 11.00000 0.05 0.18
Q19 1 -0.0379 0.7986 0.4834 11.00000 0.05 0.18
Q20 1 0.1273 0.3369 0.1833 11.00000 0.05 0.16
;
_shelx_res_checksum 33191
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 O1W 0.22009(18) 1.01437(17) 0.77677(7) 0.0413(5) Uani d 1 . .
H H11W 0.247700 0.965640 0.785748 0.062 Uiso d 1 . .
H H12W 0.213630 1.034420 0.803540 0.062 Uiso d 1 . .
O O2W 0.71044(14) 0.99707(14) 0.47740(7) 0.0307(4) Uani d 1 . .
H H21W 0.740270 1.066521 0.471457 0.046 Uiso d 1 . .
H H22W 0.634500 0.962900 0.473340 0.046 Uiso d 1 . .
O O3W -0.13218(17) 0.47971(18) 1.10776(8) 0.0425(5) Uani d 1 . .
H H31W -0.114980 0.560750 1.113029 0.064 Uiso d 1 . .
H H32W -0.069100 0.476477 1.095779 0.064 Uiso d 1 . .
O O4W 0.0073(3) 0.8501(3) 0.27800(17) 0.0467(16) Uani d 0.537(9) . .
H H41W -0.052342 0.777708 0.265010 0.070 Uiso d 0.537(9) . .
H H42W 0.081780 0.848392 0.291090 0.070 Uiso d 0.537(9) . .
O O5W -0.3593(4) -0.0548(4) 0.94520(19) 0.084(2) Uani d 0.673(11) . .
H H51W -0.309130 0.013990 0.947280 0.125 Uiso d 0.673(11) . .
H H52W -0.420160 -0.059912 0.951930 0.125 Uiso d 0.673(11) . .
O O1D 0.63646(17) 0.51701(15) 0.55953(7) 0.0360(4) Uani d 1 . .
H H1D 0.610150 0.566020 0.563162 0.054 Uiso d 1 . .
C C1D 0.5836(3) 0.4399(2) 0.51778(11) 0.0387(7) Uani d 1 . .
H H1D1 0.601966 0.381163 0.523834 0.046 Uiso calc 1 . .
C C2D 0.4671(3) 0.4019(3) 0.50992(15) 0.0543(9) Uani d 1 . .
H H2D1 0.446527 0.377583 0.539105 0.081 Uiso calc 1 . .
H H2D2 0.432636 0.345844 0.482879 0.081 Uiso calc 1 . .
H H2D3 0.446637 0.457487 0.502698 0.081 Uiso calc 1 . .
C C3D 0.6201(3) 0.4791(3) 0.47427(12) 0.0456(8) Uani d 1 . .
H H3D1 0.602808 0.536799 0.467468 0.068 Uiso calc 1 . .
H H3D2 0.585746 0.424750 0.446500 0.068 Uiso calc 1 . .
H H3D3 0.695540 0.501356 0.480486 0.068 Uiso calc 1 . .
O O1E 0.77967(19) 1.19372(16) 0.45117(8) 0.0456(5) Uani d 1 . .
H H1E 0.773668 1.157051 0.421982 0.068 Uiso d 1 . .
C C1E 0.8403(5) 1.2972(3) 0.45778(17) 0.0798(9) Uani d 1 . .
H H1E1 0.912021 1.300150 0.467008 0.096 Uiso calc 1 . .
C C2E 0.8428(5) 1.3444(3) 0.41501(17) 0.0851(12) Uani d 1 . .
H H2E1 0.855167 1.303881 0.390332 0.128 Uiso calc 1 . .
H H2E2 0.898885 1.413229 0.422516 0.128 Uiso calc 1 . .
H H2E3 0.776192 1.348268 0.403014 0.128 Uiso calc 1 . .
C C3E 0.8350(4) 1.3505(3) 0.50116(16) 0.0717(10) Uani d 1 . .
H H3E1 0.769512 1.358459 0.495353 0.107 Uiso calc 1 . .
H H3E2 0.893526 1.417811 0.509656 0.107 Uiso calc 1 . .
H H3E3 0.838408 1.311133 0.527660 0.107 Uiso calc 1 . .
O O1F -0.0983(2) 0.6794(2) 0.14628(10) 0.0616(7) Uani d 1 . .
H H1F -0.101198 0.680720 0.184120 0.092 Uiso d 1 . .
C C1F -0.1447(4) 0.7442(4) 0.12861(16) 0.0700(12) Uani d 1 . .
H H1F1 -0.106686 0.779462 0.104641 0.084 Uiso calc 1 . .
C C2F -0.1376(3) 0.8235(3) 0.16432(19) 0.0661(12) Uani d 1 . .
H H2F1 -0.174945 0.792298 0.188396 0.099 Uiso calc 1 . .
H H2F2 -0.168674 0.866308 0.148560 0.099 Uiso calc 1 . .
H H2F3 -0.064422 0.865399 0.180152 0.099 Uiso calc 1 . .
C C3F -0.2532(5) 0.6790(4) 0.1014(2) 0.0974(18) Uani d 1 . .
H H3F1 -0.252518 0.631547 0.075744 0.146 Uiso calc 1 . .
H H3F2 -0.285928 0.721929 0.087163 0.146 Uiso calc 1 . .
H H3F3 -0.292672 0.640387 0.123294 0.146 Uiso calc 1 . .
O O1G -0.0489(2) 0.8385(2) 0.48819(10) 0.0565(8) Uani d 0.889(6) . .
H H1G -0.053692 0.828772 0.453270 0.085 Uiso d 0.889(6) . .
C C1G -0.1336(5) 0.7445(6) 0.4922(3) 0.0485(9) Uani d 0.445(3) A 1
H H1G1 -0.151663 0.688369 0.465381 0.058 Uiso calc 0.445(3) A 1
C C2G -0.0972(6) 0.7194(7) 0.5415(3) 0.0458(12) Uani d 0.445(3) A 1
H H2G1 -0.044263 0.693523 0.540316 0.069 Uiso calc 0.445(3) A 1
H H2G2 -0.156387 0.667513 0.550415 0.069 Uiso calc 0.445(3) A 1
H H2G3 -0.067455 0.781097 0.565432 0.069 Uiso calc 0.445(3) A 1
C C3G -0.2224(10) 0.7770(17) 0.4928(8) 0.0448(12) Uani d 0.445(3) A 1
H H3G1 -0.198896 0.835261 0.518250 0.067 Uiso calc 0.445(3) A 1
H H3G2 -0.281749 0.720173 0.499017 0.067 Uiso calc 0.445(3) A 1
H H3G3 -0.243424 0.796438 0.461580 0.067 Uiso calc 0.445(3) A 1
C C1G' -0.1235(6) 0.7849(6) 0.5162(3) 0.0499(9) Uani d 0.445(3) A 2
H H1G' -0.101690 0.823985 0.549339 0.060 Uiso calc 0.445(3) A 2
C C2G' -0.1162(6) 0.6844(6) 0.5190(3) 0.0486(12) Uani d 0.445(3) A 2
H H2G4 -0.044347 0.696334 0.533760 0.073 Uiso calc 0.445(3) A 2
H H2G5 -0.137430 0.646244 0.486465 0.073 Uiso calc 0.445(3) A 2
H H2G6 -0.162049 0.645141 0.538530 0.073 Uiso calc 0.445(3) A 2
C C3G' -0.2330(10) 0.7702(17) 0.4925(8) 0.0449(12) Uani d 0.445(3) A 2
H H3G4 -0.237298 0.836192 0.494542 0.067 Uiso calc 0.445(3) A 2
H H3G5 -0.281937 0.724390 0.509070 0.067 Uiso calc 0.445(3) A 2
H H3G6 -0.250701 0.740407 0.458622 0.067 Uiso calc 0.445(3) A 2
N N11A 0.60268(15) 0.94908(16) 0.24239(8) 0.0243(4) Uani d 1 . .
H H11A 0.633101 0.928809 0.266881 0.029 Uiso calc 1 . .
C C11A 0.50570(18) 0.8757(2) 0.21060(10) 0.0260(5) Uani d 1 . .
H H11B 0.496525 0.898444 0.178357 0.031 Uiso calc 1 . .
C C12A 0.41237(19) 0.86278(18) 0.23086(9) 0.0227(5) Uani d 1 . .
O O12A 0.41139(14) 0.84963(16) 0.27290(7) 0.0337(4) Uani d 1 . .
C C13A 0.5124(2) 0.7704(2) 0.20502(12) 0.0365(6) Uani d 1 . .
H H13A 0.531765 0.753580 0.237873 0.044 Uiso calc 1 . .
C C14A 0.4108(3) 0.6861(2) 0.17798(13) 0.0464(8) Uani d 1 . .
H H14A 0.390158 0.702085 0.145842 0.070 Uiso calc 1 . .
H H14B 0.357260 0.679354 0.195552 0.070 Uiso calc 1 . .
H H14C 0.418788 0.621994 0.174948 0.070 Uiso calc 1 . .
C C15A 0.5972(3) 0.7784(3) 0.17911(17) 0.0614(11) Uani d 1 . .
H H15A 0.603407 0.713311 0.176624 0.092 Uiso calc 1 . .
H H15B 0.663530 0.832285 0.197298 0.092 Uiso calc 1 . .
H H15C 0.579194 0.794665 0.146761 0.092 Uiso calc 1 . .
N N21A 0.33060(15) 0.86256(16) 0.19943(7) 0.0229(4) Uani d 1 . .
H H21A 0.338624 0.882739 0.171535 0.027 Uiso calc 1 . .
C C21A 0.22799(18) 0.82986(19) 0.20980(9) 0.0233(5) Uani d 1 . .
H H21B 0.236137 0.845113 0.245231 0.028 Uiso calc 1 . .
C C22A 0.16976(18) 0.7151(2) 0.19332(9) 0.0242(5) Uani d 1 . .
O O22A 0.15406(15) 0.67796(14) 0.15099(7) 0.0306(4) Uani d 1 . .
C C23A 0.1686(2) 0.8858(2) 0.18301(10) 0.0284(6) Uani d 1 . .
H H23A 0.096688 0.856552 0.187321 0.034 Uiso calc 1 . .
H H23B 0.164377 0.872805 0.148187 0.034 Uiso calc 1 . .
C C24A 0.2162(2) 1.0014(2) 0.19915(12) 0.0364(7) Uani d 1 . .
H H24A 0.290961 1.029264 0.197922 0.044 Uiso calc 1 . .
C C25A 0.1624(3) 1.0519(3) 0.16511(13) 0.0467(8) Uani d 1 . .
H H25A 0.088632 1.024865 0.165293 0.070 Uiso calc 1 . .
H H25B 0.169261 1.037628 0.132417 0.070 Uiso calc 1 . .
H H25C 0.194776 1.125649 0.175703 0.070 Uiso calc 1 . .
C C26A 0.2117(3) 1.0278(3) 0.25039(13) 0.0537(9) Uani d 1 . .
H H26A 0.245075 1.101894 0.259793 0.081 Uiso calc 1 . .
H H26B 0.248211 0.996469 0.272109 0.081 Uiso calc 1 . .
H H26C 0.139019 1.001958 0.252388 0.081 Uiso calc 1 . .
N N31A 0.13981(16) 0.65869(16) 0.22745(8) 0.0241(4) Uani d 1 . .
H H31A 0.155142 0.689366 0.257151 0.029 Uiso calc 1 . .
C C31A 0.08250(18) 0.54785(19) 0.21720(9) 0.0240(5) Uani d 1 . .
H H31B 0.058203 0.525667 0.181561 0.029 Uiso calc 1 . .
C C32A -0.01119(19) 0.52151(19) 0.23910(9) 0.0252(5) Uani d 1 . .
O O32A 0.00082(13) 0.53938(14) 0.28299(6) 0.0294(4) Uani d 1 . .
C C33A 0.1500(2) 0.4944(2) 0.23919(10) 0.0285(5) Uani d 1 . .
H H33A 0.208944 0.510515 0.223725 0.034 Uiso calc 1 . .
H H33B 0.179012 0.521698 0.273913 0.034 Uiso calc 1 . .
C C34A 0.0908(2) 0.3785(2) 0.23348(10) 0.0310(6) Uani d 1 . .
H H34A 0.033929 0.364387 0.250746 0.037 Uiso calc 1 . .
C C35A 0.0400(3) 0.3293(2) 0.18163(12) 0.0404(7) Uani d 1 . .
H H35A 0.093466 0.342835 0.163353 0.061 Uiso calc 1 . .
H H35B -0.008911 0.357485 0.167640 0.061 Uiso calc 1 . .
H H35C 0.002538 0.255567 0.180270 0.061 Uiso calc 1 . .
C C36A 0.1607(3) 0.3308(3) 0.25758(14) 0.0538(9) Uani d 1 . .
H H36A 0.120584 0.257111 0.254630 0.081 Uiso calc 1 . .
H H36B 0.188324 0.360226 0.291728 0.081 Uiso calc 1 . .
H H36C 0.218362 0.344354 0.241962 0.081 Uiso calc 1 . .
N N41A -0.10475(16) 0.48016(17) 0.20861(8) 0.0261(4) Uani d 1 . .
H H41A -0.111821 0.462098 0.177813 0.031 Uiso calc 1 . .
C C41A -0.19531(19) 0.4657(2) 0.22787(10) 0.0262(5) Uani d 1 . .
H H41B -0.203418 0.414992 0.250775 0.031 Uiso calc 1 . .
C C42A -0.17519(19) 0.5695(2) 0.25479(10) 0.0271(5) Uani d 1 . .
O O42A -0.14616(15) 0.64590(15) 0.23501(7) 0.0341(4) Uani d 1 . .
C C43A -0.2932(2) 0.4274(2) 0.18642(10) 0.0326(6) Uani d 1 . .
H H43A -0.288324 0.481053 0.165822 0.039 Uiso calc 1 . .
H H43B -0.298213 0.366784 0.166380 0.039 Uiso calc 1 . .
C C44A -0.38985(19) 0.4001(2) 0.20578(10) 0.0300(6) Uani d 1 . .
C C45A -0.4419(2) 0.3013(2) 0.21456(11) 0.0371(6) Uani d 1 . .
H H45A -0.420512 0.249914 0.205834 0.045 Uiso calc 1 . .
C C46A -0.5250(2) 0.2776(3) 0.23604(13) 0.0502(8) Uani d 1 . .
H H46A -0.561027 0.209697 0.241394 0.060 Uiso calc 1 . .
C C47A -0.5556(2) 0.3517(3) 0.24960(14) 0.0545(9) Uani d 1 . .
H H47A -0.611221 0.335581 0.265102 0.065 Uiso calc 1 . .
C C48A -0.5049(2) 0.4500(3) 0.24059(13) 0.0481(8) Uani d 1 . .
H H48A -0.526409 0.501190 0.249527 0.058 Uiso calc 1 . .
C C49A -0.4224(2) 0.4738(2) 0.21842(11) 0.0368(6) Uani d 1 . .
H H49A -0.388326 0.541181 0.211949 0.044 Uiso calc 1 . .
N N51A -0.18973(16) 0.57390(16) 0.29938(8) 0.0265(5) Uani d 1 . .
C C51A -0.1757(2) 0.6695(2) 0.32640(11) 0.0324(6) Uani d 1 . .
H H51A -0.190126 0.714735 0.303613 0.039 Uiso calc 1 . .
C C52A -0.0681(2) 0.7273(2) 0.36112(10) 0.0301(6) Uani d 1 . .
O O52A -0.05551(16) 0.80129(16) 0.38928(9) 0.0452(6) Uani d 1 . .
C C53A -0.2594(2) 0.6332(3) 0.35416(12) 0.0440(8) Uani d 1 . .
H H53A -0.328339 0.620425 0.333679 0.053 Uiso calc 1 . .
H H53B -0.243400 0.683194 0.382927 0.053 Uiso calc 1 . .
C C54A -0.2554(2) 0.5348(3) 0.36829(12) 0.0444(8) Uani d 1 . .
H H54A -0.322211 0.489020 0.374641 0.053 Uiso calc 1 . .
H H54B -0.198973 0.548921 0.397418 0.053 Uiso calc 1 . .
C C55A -0.2342(2) 0.4871(2) 0.32465(10) 0.0334(6) Uani d 1 . .
H H55A -0.184412 0.456640 0.334903 0.040 Uiso calc 1 . .
H H55B -0.299322 0.434046 0.303924 0.040 Uiso calc 1 . .
N N61A 0.00508(15) 0.69286(16) 0.35979(8) 0.0238(4) Uani d 1 . .
H H61A -0.009053 0.639887 0.338482 0.029 Uiso calc 1 . .
C C61A 0.10738(18) 0.74115(19) 0.39280(9) 0.0239(5) Uani d 1 . .
H H61B 0.106047 0.795303 0.415638 0.029 Uiso calc 1 . .
C C62A 0.19160(18) 0.79433(18) 0.36584(9) 0.0219(5) Uani d 1 . .
O O62A 0.17493(14) 0.78188(15) 0.32158(7) 0.0347(4) Uani d 1 . .
C C63A 0.1334(2) 0.6660(2) 0.42331(10) 0.0271(5) Uani d 1 . .
H H63A 0.206928 0.702946 0.442463 0.033 Uiso calc 1 . .
C C64A 0.1266(2) 0.5718(2) 0.39280(11) 0.0330(6) Uani d 1 . .
H H64A 0.149766 0.530204 0.413919 0.050 Uiso calc 1 . .
H H64B 0.171131 0.593350 0.370184 0.050 Uiso calc 1 . .
H H64C 0.054490 0.531567 0.374797 0.050 Uiso calc 1 . .
C C65A 0.0649(3) 0.6361(2) 0.45916(11) 0.0412(7) Uani d 1 . .
H H65A -0.008377 0.603348 0.441608 0.062 Uiso calc 1 . .
H H65B 0.076948 0.697153 0.480562 0.062 Uiso calc 1 . .
H H65C 0.082120 0.588520 0.478304 0.062 Uiso calc 1 . .
N N71A 0.28245(15) 0.85683(16) 0.39501(8) 0.0230(4) Uani d 1 . .
H H71A 0.287431 0.860525 0.426227 0.028 Uiso calc 1 . .
C C71A 0.37438(17) 0.91966(18) 0.37895(9) 0.0220(5) Uani d 1 . .
H H71B 0.359456 0.907440 0.342995 0.026 Uiso calc 1 . .
C C72A 0.46101(18) 0.88819(18) 0.40072(9) 0.0210(5) Uani d 1 . .
O O72A 0.49419(13) 0.90218(14) 0.44499(6) 0.0263(4) Uani d 1 . .
C C73A 0.4040(2) 1.03148(19) 0.39656(11) 0.0288(6) Uani d 1 . .
H H73A 0.412453 1.040331 0.431889 0.035 Uiso calc 1 . .
H H73B 0.345511 1.048352 0.382055 0.035 Uiso calc 1 . .
C C74A 0.5034(2) 1.1083(2) 0.38530(12) 0.0372(7) Uani d 1 . .
H H74A 0.562761 1.093230 0.401519 0.045 Uiso calc 1 . .
C C75A 0.5226(3) 1.2151(3) 0.40742(18) 0.0628(11) Uani d 1 . .
H H75A 0.587220 1.265035 0.401681 0.094 Uiso calc 1 . .
H H75B 0.528334 1.217514 0.442172 0.094 Uiso calc 1 . .
H H75C 0.464480 1.231024 0.392594 0.094 Uiso calc 1 . .
C C76A 0.4995(3) 1.1022(3) 0.33203(14) 0.0521(9) Uani d 1 . .
H H76A 0.490874 1.034156 0.319322 0.078 Uiso calc 1 . .
H H76B 0.564283 1.153388 0.327053 0.078 Uiso calc 1 . .
H H76C 0.440673 1.115050 0.315188 0.078 Uiso calc 1 . .
N N81A 0.49301(15) 0.84314(15) 0.36944(7) 0.0209(4) Uani d 1 . .
H H81A 0.469002 0.840789 0.338467 0.025 Uiso calc 1 . .
C C81A 0.56629(18) 0.79736(18) 0.38424(9) 0.0208(5) Uani d 1 . .
H H81B 0.590947 0.810821 0.420143 0.025 Uiso calc 1 . .
C C82A 0.65899(18) 0.84933(19) 0.36200(9) 0.0217(5) Uani d 1 . .
O O82A 0.65236(13) 0.82946(13) 0.31870(6) 0.0256(4) Uani d 1 . .
C C83A 0.51646(19) 0.68294(19) 0.36737(10) 0.0259(5) Uani d 1 . .
H H83A 0.566467 0.654645 0.380905 0.031 Uiso calc 1 . .
H H83B 0.503963 0.670978 0.331859 0.031 Uiso calc 1 . .
C C84A 0.4138(2) 0.6241(2) 0.38113(10) 0.0288(6) Uani d 1 . .
H H84A 0.361393 0.647900 0.364507 0.035 Uiso calc 1 . .
C C85A 0.4228(2) 0.6412(2) 0.43522(11) 0.0359(6) Uani d 1 . .
H H85A 0.478832 0.624762 0.452459 0.054 Uiso calc 1 . .
H H85B 0.357061 0.597083 0.442273 0.054 Uiso calc 1 . .
H H85C 0.438420 0.712572 0.445637 0.054 Uiso calc 1 . .
C C86A 0.3756(3) 0.5110(2) 0.36273(14) 0.0488(8) Uani d 1 . .
H H86A 0.369272 0.501379 0.327921 0.073 Uiso calc 1 . .
H H86B 0.307606 0.473264 0.369426 0.073 Uiso calc 1 . .
H H86C 0.425323 0.485798 0.379010 0.073 Uiso calc 1 . .
N N91A 0.74535(15) 0.91770(16) 0.39213(8) 0.0246(4) Uani d 1 . .
H H91A 0.750423 0.923806 0.423371 0.030 Uiso calc 1 . .
C C91A 0.83130(19) 0.9823(2) 0.37301(9) 0.0259(5) Uani d 1 . .
H H91B 0.850851 0.939343 0.351748 0.031 Uiso calc 1 . .
C C92A 0.79229(19) 1.0513(2) 0.34343(9) 0.0281(6) Uani d 1 . .
O O92A 0.75008(16) 1.09865(16) 0.36121(7) 0.0369(4) Uani d 1 . .
C C93A 0.92427(19) 1.0451(2) 0.41528(9) 0.0280(5) Uani d 1 . .
H H93A 0.904868 1.090085 0.434809 0.034 Uiso calc 1 . .
H H93B 0.940029 0.998202 0.436047 0.034 Uiso calc 1 . .
C C94A 1.02082(19) 1.1095(2) 0.39965(9) 0.0266(5) Uani d 1 . .
C C95A 1.0626(2) 1.2148(2) 0.40962(13) 0.0427(7) Uani d 1 . .
H H95A 1.028881 1.246793 0.425582 0.051 Uiso calc 1 . .
C C96A 1.1534(3) 1.2742(3) 0.39651(15) 0.0543(9) Uani d 1 . .
H H96A 1.181303 1.346377 0.403569 0.065 Uiso calc 1 . .
C C97A 1.2024(2) 1.2289(3) 0.37350(13) 0.0445(8) Uani d 1 . .
H H97A 1.263897 1.269505 0.364225 0.053 Uiso calc 1 . .
C C98A 1.1624(2) 1.1240(3) 0.36373(11) 0.0372(7) Uani d 1 . .
H H98A 1.196897 1.092664 0.347933 0.045 Uiso calc 1 . .
C C99A 1.0722(2) 1.0640(2) 0.37684(10) 0.0301(6) Uani d 1 . .
H H99A 1.045539 0.991877 0.370257 0.036 Uiso calc 1 . .
N N01A 0.79979(16) 1.05328(18) 0.29762(8) 0.0292(5) Uani d 1 . .
C C01A 0.7569(2) 1.1119(2) 0.26704(10) 0.0322(6) Uani d 1 . .
H H01A 0.757275 1.171118 0.287030 0.039 Uiso calc 1 . .
C C02A 0.6472(2) 1.04664(19) 0.23557(9) 0.0274(5) Uani d 1 . .
O O02A 0.60814(16) 1.08433(14) 0.20493(7) 0.0346(4) Uani d 1 . .
C C03A 0.8343(2) 1.1485(2) 0.23574(11) 0.0430(7) Uani d 1 . .
H H03A 0.803379 1.166436 0.205530 0.052 Uiso calc 1 . .
H H03B 0.897962 1.208360 0.253120 0.052 Uiso calc 1 . .
C C04A 0.8577(2) 1.0567(3) 0.22569(11) 0.0416(7) Uani d 1 . .
H H04A 0.925560 1.077378 0.217165 0.050 Uiso calc 1 . .
H H04B 0.802815 1.006263 0.199078 0.050 Uiso calc 1 . .
C C05A 0.8600(2) 1.0127(3) 0.27342(11) 0.0382(7) Uani d 1 . .
H H05A 0.827024 0.937312 0.267453 0.046 Uiso calc 1 . .
H H05B 0.932142 1.036085 0.292893 0.046 Uiso calc 1 . .
N N11B 0.38342(16) 0.99139(15) 0.56088(7) 0.0223(4) Uani d 1 . .
H H11C 0.388888 1.038884 0.583219 0.027 Uiso calc 1 . .
C C11B 0.47230(19) 0.96547(19) 0.56210(9) 0.0227(5) Uani d 1 . .
H H11D 0.470553 0.940454 0.528536 0.027 Uiso calc 1 . .
C C12B 0.46105(19) 0.87987(19) 0.59232(9) 0.0233(5) Uani d 1 . .
O O12B 0.46475(17) 0.89182(14) 0.63546(7) 0.0354(5) Uani d 1 . .
C C13B 0.57401(19) 1.06047(19) 0.58230(9) 0.0246(5) Uani d 1 . .
H H13B 0.569986 1.091323 0.613558 0.029 Uiso calc 1 . .
C C14B 0.6673(2) 1.0332(2) 0.59194(10) 0.0320(6) Uani d 1 . .
H H14D 0.660379 0.987574 0.616294 0.048 Uiso calc 1 . .
H H14E 0.731337 1.095462 0.603649 0.048 Uiso calc 1 . .
H H14F 0.670202 0.999041 0.562062 0.048 Uiso calc 1 . .
C C15B 0.5867(2) 1.1390(2) 0.54756(10) 0.0303(6) Uani d 1 . .
H H15D 0.651461 1.199719 0.560880 0.045 Uiso calc 1 . .
H H15E 0.527770 1.157861 0.543209 0.045 Uiso calc 1 . .
H H15F 0.589091 1.109535 0.516388 0.045 Uiso calc 1 . .
N N21B 0.44622(16) 0.79054(16) 0.56843(8) 0.0240(4) Uani d 1 . .
H H21C 0.446162 0.786908 0.537659 0.029 Uiso calc 1 . .
C C21B 0.43020(19) 0.69914(19) 0.59100(9) 0.0242(5) Uani d 1 . .
H H21D 0.413881 0.708858 0.622753 0.029 Uiso calc 1 . .
C C22B 0.53054(19) 0.68359(18) 0.59907(9) 0.0230(5) Uani d 1 . .
O O22B 0.56140(15) 0.66353(14) 0.56422(7) 0.0298(4) Uani d 1 . .
C C23B 0.3396(2) 0.6075(2) 0.55860(10) 0.0300(6) Uani d 1 . .
H H23C 0.355593 0.600111 0.526921 0.036 Uiso calc 1 . .
H H23D 0.276813 0.621472 0.553259 0.036 Uiso calc 1 . .
C C24B 0.3145(2) 0.5058(2) 0.57825(12) 0.0357(6) Uani d 1 . .
H H24B 0.378936 0.493330 0.584531 0.043 Uiso calc 1 . .
C C25B 0.2805(3) 0.5060(2) 0.62507(13) 0.0430(7) Uani d 1 . .
H H25D 0.335179 0.561055 0.649293 0.065 Uiso calc 1 . .
H H25E 0.267817 0.440525 0.636516 0.065 Uiso calc 1 . .
H H25F 0.216423 0.516627 0.619631 0.065 Uiso calc 1 . .
C C26B 0.2315(3) 0.4202(2) 0.53974(14) 0.0490(8) Uani d 1 . .
H H26D 0.167937 0.431551 0.532524 0.074 Uiso calc 1 . .
H H26E 0.216707 0.354783 0.551532 0.074 Uiso calc 1 . .
H H26F 0.256716 0.419389 0.510445 0.074 Uiso calc 1 . .
N N31B 0.57964(16) 0.69444(15) 0.64513(8) 0.0224(4) Uani d 1 . .
H H31C 0.550932 0.707958 0.667463 0.027 Uiso calc 1 . .
C C31B 0.67800(19) 0.68530(18) 0.66079(9) 0.0228(5) Uani d 1 . .
H H31D 0.703190 0.673702 0.631852 0.027 Uiso calc 1 . .
C C32B 0.65670(18) 0.59304(18) 0.68695(9) 0.0209(5) Uani d 1 . .
O O32B 0.65227(13) 0.59771(13) 0.72970(6) 0.0249(4) Uani d 1 . .
C C33B 0.76061(19) 0.78130(19) 0.69376(10) 0.0265(5) Uani d 1 . .
H H33C 0.738585 0.787968 0.723904 0.032 Uiso calc 1 . .
H H33D 0.826392 0.772823 0.702349 0.032 Uiso calc 1 . .
C C34B 0.7816(2) 0.87950(19) 0.67235(10) 0.0284(5) Uani d 1 . .
H H34B 0.717620 0.892547 0.667974 0.034 Uiso calc 1 . .
C C35B 0.8070(2) 0.8733(2) 0.62350(11) 0.0378(7) Uani d 1 . .
H H35D 0.867002 0.856201 0.626586 0.057 Uiso calc 1 . .
H H35E 0.823332 0.939093 0.611974 0.057 Uiso calc 1 . .
H H35F 0.746965 0.820440 0.600490 0.057 Uiso calc 1 . .
C C36B 0.8704(3) 0.9689(2) 0.70699(12) 0.0449(8) Uani d 1 . .
H H36D 0.933712 0.956949 0.712345 0.067 Uiso calc 1 . .
H H36E 0.851910 0.975259 0.737748 0.067 Uiso calc 1 . .
H H36F 0.882623 1.031845 0.693097 0.067 Uiso calc 1 . .
N N41B 0.64124(17) 0.50624(16) 0.66072(8) 0.0253(4) Uani d 1 . .
H H41C 0.646701 0.505407 0.630672 0.030 Uiso calc 1 . .
C C41B 0.6153(2) 0.41312(18) 0.68236(9) 0.0238(5) Uani d 1 . .
H H41D 0.668360 0.426700 0.713222 0.029 Uiso calc 1 . .
C C42B 0.5080(2) 0.38346(18) 0.69364(9) 0.0241(5) Uani d 1 . .
O O42B 0.43179(14) 0.37276(15) 0.66251(7) 0.0310(4) Uani d 1 . .
C C43B 0.6180(2) 0.32877(19) 0.64825(10) 0.0278(5) Uani d 1 . .
H H43C 0.580647 0.261770 0.657831 0.033 Uiso calc 1 . .
H H43D 0.581896 0.328410 0.614988 0.033 Uiso calc 1 . .
C C44B 0.7282(2) 0.3448(2) 0.64954(10) 0.0285(6) Uani d 1 . .
C C45B 0.7904(2) 0.4163(2) 0.62553(12) 0.0366(7) Uani d 1 . .
H H45B 0.761914 0.453656 0.605670 0.044 Uiso calc 1 . .
C C46B 0.8934(2) 0.4333(3) 0.63041(14) 0.0479(9) Uani d 1 . .
H H46B 0.935090 0.482749 0.614066 0.057 Uiso calc 1 . .
C C47B 0.9359(3) 0.3801(3) 0.65835(14) 0.0584(11) Uani d 1 . .
H H47B 1.007263 0.393752 0.662235 0.070 Uiso calc 1 . .
C C48B 0.8738(3) 0.3055(4) 0.68111(13) 0.0587(11) Uani d 1 . .
H H48B 0.902062 0.265990 0.699430 0.070 Uiso calc 1 . .
C C49B 0.7710(3) 0.2888(3) 0.67713(12) 0.0436(8) Uani d 1 . .
H H49B 0.729434 0.238867 0.693317 0.052 Uiso calc 1 . .
N N51B 0.50456(16) 0.37298(15) 0.74023(8) 0.0233(4) Uani d 1 . .
C C51B 0.4109(2) 0.35263(18) 0.75756(10) 0.0244(5) Uani d 1 . .
H H51B 0.347316 0.311532 0.731462 0.029 Uiso calc 1 . .
C C52B 0.40486(19) 0.45000(19) 0.77901(9) 0.0239(5) Uani d 1 . .
O O52B 0.34007(15) 0.44106(14) 0.80276(8) 0.0345(4) Uani d 1 . .
C C53B 0.4232(2) 0.2903(2) 0.79788(10) 0.0297(6) Uani d 1 . .
H H53C 0.380460 0.292050 0.820719 0.036 Uiso calc 1 . .
H H53D 0.404065 0.218568 0.784787 0.036 Uiso calc 1 . .
C C54B 0.5389(2) 0.3453(2) 0.82170(10) 0.0312(6) Uani d 1 . .
H H54C 0.564710 0.298994 0.838416 0.037 Uiso calc 1 . .
H H54D 0.553046 0.404903 0.845266 0.037 Uiso calc 1 . .
C C55B 0.5902(2) 0.3790(2) 0.77971(10) 0.0270(5) Uani d 1 . .
H H55C 0.645005 0.449444 0.788497 0.032 Uiso calc 1 . .
H H55D 0.621423 0.332976 0.770497 0.032 Uiso calc 1 . .
N N61B 0.47317(16) 0.53890(15) 0.77142(8) 0.0229(4) Uani d 1 . .
H H61C 0.515241 0.538571 0.753063 0.028 Uiso calc 1 . .
C C61B 0.48042(19) 0.63648(18) 0.79250(9) 0.0227(5) Uani d 1 . .
H H61D 0.436343 0.624380 0.816337 0.027 Uiso calc 1 . .
C C62B 0.43974(19) 0.68649(18) 0.75252(9) 0.0229(5) Uani d 1 . .
O O62B 0.48261(16) 0.70932(16) 0.71923(7) 0.0353(4) Uani d 1 . .
C C63B 0.5930(2) 0.7086(2) 0.81813(10) 0.0274(5) Uani d 1 . .
H H63B 0.634763 0.726401 0.793379 0.033 Uiso calc 1 . .
C C64B 0.6420(2) 0.6591(2) 0.85499(11) 0.0376(7) Uani d 1 . .
H H64D 0.599576 0.637218 0.878417 0.056 Uiso calc 1 . .
H H64E 0.712220 0.708382 0.871719 0.056 Uiso calc 1 . .
H H64F 0.645871 0.599847 0.838564 0.056 Uiso calc 1 . .
C C65B 0.5940(2) 0.8065(2) 0.84200(11) 0.0354(6) Uani d 1 . .
H H65D 0.551024 0.790020 0.865469 0.053 Uiso calc 1 . .
H H65E 0.566050 0.839184 0.817370 0.053 Uiso calc 1 . .
H H65F 0.665482 0.852982 0.858438 0.053 Uiso calc 1 . .
N N71B 0.35779(16) 0.70453(15) 0.75657(8) 0.0227(4) Uani d 1 . .
H H71C 0.328585 0.684635 0.780550 0.027 Uiso calc 1 . .
C C71B 0.31566(19) 0.75645(18) 0.72213(9) 0.0232(5) Uani d 1 . .
H H71D 0.341808 0.754532 0.692436 0.028 Uiso calc 1 . .
C C72B 0.35254(18) 0.86747(18) 0.74447(9) 0.0217(5) Uani d 1 . .
O O72B 0.33238(15) 0.88908(14) 0.78254(7) 0.0295(4) Uani d 1 . .
C C73B 0.1965(2) 0.7056(2) 0.70847(10) 0.0301(6) Uani d 1 . .
H H73C 0.172787 0.631775 0.698022 0.036 Uiso calc 1 . .
H H73D 0.170412 0.713759 0.737196 0.036 Uiso calc 1 . .
C C74B 0.1502(2) 0.7513(2) 0.66789(10) 0.0300(6) Uani d 1 . .
H H74B 0.191575 0.826774 0.674502 0.036 Uiso calc 1 . .
C C75B 0.1590(2) 0.7133(2) 0.61896(11) 0.0375(7) Uani d 1 . .
H H75D 0.117140 0.639641 0.610935 0.056 Uiso calc 1 . .
H H75E 0.231871 0.728196 0.620090 0.056 Uiso calc 1 . .
H H75F 0.133625 0.747747 0.594379 0.056 Uiso calc 1 . .
C C76B 0.0378(2) 0.7304(3) 0.66747(13) 0.0455(8) Uani d 1 . .
H H76D 0.008952 0.756584 0.640116 0.068 Uiso calc 1 . .
H H76E 0.035574 0.764431 0.697535 0.068 Uiso calc 1 . .
H H76F -0.003278 0.656862 0.664482 0.068 Uiso calc 1 . .
N N81B 0.40639(15) 0.93584(15) 0.71975(7) 0.0212(4) Uani d 1 . .
H H81C 0.417547 0.913080 0.693209 0.025 Uiso calc 1 . .
C C81B 0.44824(18) 1.04616(18) 0.73371(9) 0.0215(5) Uani d 1 . .
H H81D 0.431065 1.061696 0.764527 0.026 Uiso calc 1 . .
C C82B 0.39680(18) 1.08801(17) 0.69341(9) 0.0203(5) Uani d 1 . .
O O82B 0.43374(13) 1.11149(13) 0.65833(6) 0.0235(4) Uani d 1 . .
C C83B 0.5664(2) 1.0933(2) 0.74021(10) 0.0271(5) Uani d 1 . .
H H83C 0.581846 1.078548 0.709189 0.033 Uiso calc 1 . .
H H83D 0.592644 1.168217 0.748037 0.033 Uiso calc 1 . .
C C84B 0.6254(2) 1.0562(2) 0.77906(11) 0.0334(6) Uani d 1 . .
H H84B 0.603978 0.981927 0.768748 0.040 Uiso calc 0.672(5) B 1
H H84' 0.573963 0.990006 0.784930 0.040 Uiso calc 0.328(5) B 2
C C85B 0.6063(4) 1.0679(4) 0.82716(15) 0.0361(10) Uani d 0.672(5) B 1
H H85D 0.619037 1.138870 0.836702 0.054 Uiso calc 0.672(5) B 1
H H85E 0.653059 1.049284 0.850472 0.054 Uiso calc 0.672(5) B 1
H H85F 0.533992 1.023329 0.826339 0.054 Uiso calc 0.672(5) B 1
C C86B 0.7427(4) 1.1123(5) 0.7804(2) 0.0489(13) Uani d 0.672(5) B 1
H H86D 0.765696 1.185668 0.789780 0.073 Uiso calc 0.672(5) B 1
H H86E 0.753789 1.099687 0.748426 0.073 Uiso calc 0.672(5) B 1
H H86F 0.782807 1.087095 0.803855 0.073 Uiso calc 0.672(5) B 1
C C85' 0.6634(9) 1.1334(9) 0.8275(4) 0.047(2) Uani d 0.328(5) B 2
H H85G 0.698103 1.108268 0.853347 0.070 Uiso calc 0.328(5) B 2
H H85H 0.603391 1.139399 0.836105 0.070 Uiso calc 0.328(5) B 2
H H85I 0.712176 1.200337 0.822961 0.070 Uiso calc 0.328(5) B 2
C C86' 0.7108(10) 1.0374(12) 0.7690(5) 0.060(3) Uani d 0.328(5) B 2
H H86G 0.688223 0.994599 0.737544 0.090 Uiso calc 0.328(5) B 2
H H86H 0.733943 1.002490 0.793995 0.090 Uiso calc 0.328(5) B 2
H H86I 0.768390 1.102343 0.768528 0.090 Uiso calc 0.328(5) B 2
N N91B 0.30791(16) 1.09289(16) 0.69732(8) 0.0234(4) Uani d 1 . .
H H91C 0.287638 1.084688 0.724382 0.028 Uiso calc 1 . .
C C91B 0.24549(19) 1.11214(19) 0.65562(9) 0.0229(5) Uani d 1 . .
H H91D 0.284078 1.181480 0.647751 0.027 Uiso calc 1 . .
C C92B 0.22169(18) 1.03034(19) 0.61317(9) 0.0226(5) Uani d 1 . .
O O92B 0.19103(15) 0.94071(14) 0.61884(7) 0.0317(4) Uani d 1 . .
C C93B 0.1432(2) 1.1034(2) 0.66736(10) 0.0294(6) Uani d 1 . .
H H93C 0.105352 1.034069 0.674469 0.035 Uiso calc 1 . .
H H93D 0.158891 1.152614 0.696418 0.035 Uiso calc 1 . .
C C94B 0.07534(19) 1.1245(2) 0.62590(10) 0.0278(5) Uani d 1 . .
C C95B 0.0142(2) 1.0487(2) 0.58653(10) 0.0295(5) Uani d 1 . .
H H95B 0.013017 0.982537 0.586553 0.035 Uiso calc 1 . .
C C96B -0.0445(2) 1.0687(2) 0.54765(11) 0.0338(6) Uani d 1 . .
H H96B -0.085619 1.016496 0.521071 0.041 Uiso calc 1 . .
C C97B -0.0438(2) 1.1641(2) 0.54717(11) 0.0378(7) Uani d 1 . .
H H97B -0.084857 1.177491 0.520473 0.045 Uiso calc 1 . .
C C98B 0.0170(2) 1.2405(2) 0.58579(11) 0.0397(7) Uani d 1 . .
H H98B 0.018357 1.306650 0.585411 0.048 Uiso calc 1 . .
C C99B 0.0760(2) 1.2203(2) 0.62496(11) 0.0366(7) Uani d 1 . .
H H99B 0.117181 1.272811 0.651425 0.044 Uiso calc 1 . .
N N01B 0.23595(15) 1.05932(15) 0.57039(7) 0.0213(4) Uani d 1 . .
C C01B 0.20860(19) 0.98079(19) 0.52894(9) 0.0232(5) Uani d 1 . .
H H01B 0.143016 0.921011 0.529280 0.028 Uiso calc 1 . .
C C02B 0.29539(19) 0.94595(18) 0.52743(9) 0.0218(5) Uani d 1 . .
O O02B 0.28063(14) 0.87878(14) 0.49423(6) 0.0287(4) Uani d 1 . .
C C03B 0.1900(2) 1.0347(2) 0.48597(10) 0.0293(6) Uani d 1 . .
H H03C 0.204842 1.006805 0.457373 0.035 Uiso calc 1 . .
H H03D 0.117463 1.027955 0.477704 0.035 Uiso calc 1 . .
C C04B 0.2665(2) 1.1453(2) 0.50390(10) 0.0298(6) Uani d 1 . .
H H04C 0.244567 1.191998 0.485401 0.036 Uiso calc 1 . .
H H04D 0.337305 1.156288 0.501220 0.036 Uiso calc 1 . .
C C05B 0.2630(2) 1.16175(19) 0.55648(10) 0.0268(5) Uani d 1 . .
H H05C 0.331345 1.211017 0.576424 0.032 Uiso calc 1 . .
H H05D 0.209579 1.186752 0.559736 0.032 Uiso calc 1 . .
N N11C 0.11728(16) 0.20779(15) 0.88180(8) 0.0245(4) Uani d 1 . .
H H11E 0.068885 0.205401 0.896766 0.029 Uiso calc 1 . .
C C11C 0.1681(2) 0.29917(19) 0.86120(9) 0.0254(5) Uani d 1 . .
H H11F 0.235449 0.301093 0.856242 0.031 Uiso calc 1 . .
C C12C 0.19106(19) 0.39259(18) 0.89633(9) 0.0224(5) Uani d 1 . .
O O12C 0.14244(14) 0.38751(13) 0.92773(7) 0.0268(4) Uani d 1 . .
C C13C 0.1011(2) 0.3009(2) 0.81205(10) 0.0315(6) Uani d 1 . .
H H13C 0.139286 0.366586 0.800837 0.038 Uiso calc 1 . .
C C14C 0.0877(3) 0.2145(2) 0.77460(11) 0.0404(7) Uani d 1 . .
H H14G 0.047265 0.148945 0.783839 0.061 Uiso calc 1 . .
H H14H 0.156175 0.218218 0.772810 0.061 Uiso calc 1 . .
H H14I 0.051086 0.220640 0.743082 0.061 Uiso calc 1 . .
C C15C -0.0026(3) 0.2978(3) 0.81689(11) 0.0420(7) Uani d 1 . .
H H15G -0.040620 0.304896 0.785950 0.063 Uiso calc 1 . .
H H15H 0.009006 0.353826 0.841452 0.063 Uiso calc 1 . .
H H15I -0.043170 0.232702 0.826413 0.063 Uiso calc 1 . .
N N21C 0.26404(17) 0.47836(15) 0.88869(8) 0.0244(4) Uani d 1 . .
H H21E 0.295121 0.474169 0.865677 0.029 Uiso calc 1 . .
C C21C 0.29539(19) 0.57817(19) 0.91596(9) 0.0237(5) Uani d 1 . .
H H21F 0.257338 0.572336 0.942030 0.028 Uiso calc 1 . .
C C22C 0.2696(2) 0.64492(19) 0.88104(9) 0.0262(5) Uani d 1 . .
O O22C 0.3060(2) 0.65741(17) 0.84567(8) 0.0460(6) Uani d 1 . .
C C23C 0.4127(3) 0.6210(3) 0.93781(13) 0.0478(8) Uani d 1 . .
H H23E 0.426098 0.567454 0.954111 0.057 Uiso calc 0.672(5) B 1
H H23F 0.446807 0.629968 0.910603 0.057 Uiso calc 0.672(5) B 1
H H23G 0.441099 0.588076 0.916721 0.057 Uiso calc 0.328(5) B 2
H H23H 0.441315 0.694152 0.934413 0.057 Uiso calc 0.328(5) B 2
C C24C 0.4660(3) 0.7137(3) 0.97105(16) 0.0362(11) Uani d 0.672(5) B 1
H H24C 0.451330 0.767888 0.955220 0.043 Uiso calc 0.672(5) B 1
C C25C 0.4297(5) 0.7078(6) 1.0179(2) 0.0479(15) Uani d 0.672(5) B 1
H H25G 0.354152 0.685575 1.010381 0.072 Uiso calc 0.672(5) B 1
H H25H 0.463623 0.775197 1.037719 0.072 Uiso calc 0.672(5) B 1
H H25I 0.448070 0.659010 1.035510 0.072 Uiso calc 0.672(5) B 1
C C26C 0.5843(4) 0.7469(5) 0.9828(2) 0.0598(17) Uani d 0.672(5) B 1
H H26G 0.600698 0.692077 0.995259 0.090 Uiso calc 0.672(5) B 1
H H26H 0.618389 0.808200 1.007090 0.090 Uiso calc 0.672(5) B 1
H H26I 0.609307 0.761716 0.953480 0.090 Uiso calc 0.672(5) B 1
C C24' 0.4540(6) 0.6155(6) 0.9829(3) 0.0288(19) Uani d 0.328(5) B 2
H H24' 0.424265 0.540775 0.984540 0.035 Uiso calc 0.328(5) B 2
C C25' 0.4333(10) 0.6613(10) 1.0264(4) 0.039(3) Uani d 0.328(5) B 2
H H25J 0.480382 0.733749 1.034685 0.058 Uiso calc 0.328(5) B 2
H H25K 0.444920 0.626050 1.053697 0.058 Uiso calc 0.328(5) B 2
H H25L 0.361142 0.653630 1.018991 0.058 Uiso calc 0.328(5) B 2
C C26' 0.5694(7) 0.6444(9) 0.9899(4) 0.048(3) Uani d 0.328(5) B 2
H H26J 0.581151 0.609329 0.962929 0.071 Uiso calc 0.328(5) B 2
H H26K 0.595632 0.624272 1.020088 0.071 Uiso calc 0.328(5) B 2
H H26L 0.605985 0.718194 0.991360 0.071 Uiso calc 0.328(5) B 2
N N31C 0.20527(17) 0.68478(16) 0.89097(8) 0.0251(4) Uani d 1 . .
H H31E 0.179186 0.669105 0.916190 0.030 Uiso calc 1 . .
C C31C 0.1764(2) 0.75306(19) 0.86194(10) 0.0271(5) Uani d 1 . .
H H31F 0.208855 0.760385 0.833837 0.033 Uiso calc 1 . .
C C32C 0.2232(2) 0.85622(19) 0.89455(9) 0.0248(5) Uani d 1 . .
O O32C 0.18653(14) 0.86797(13) 0.92866(6) 0.0255(4) Uani d 1 . .
C C33C 0.0589(2) 0.7153(2) 0.84343(11) 0.0346(6) Uani d 1 . .
H H33E 0.024215 0.671146 0.865574 0.042 Uiso calc 1 . .
H H33F 0.041016 0.774696 0.844184 0.042 Uiso calc 1 . .
C C34C 0.0161(3) 0.6562(3) 0.79266(12) 0.0446(7) Uani d 1 . .
H H34C 0.053228 0.702600 0.771416 0.054 Uiso calc 1 . .
C C35C 0.0347(3) 0.5623(3) 0.78617(15) 0.0572(10) Uani d 1 . .
H H35G 0.004920 0.516914 0.808550 0.086 Uiso calc 1 . .
H H35H 0.109607 0.581020 0.792685 0.086 Uiso calc 1 . .
H H35I 0.001679 0.527260 0.753008 0.086 Uiso calc 1 . .
C C36C -0.0990(3) 0.6329(3) 0.77499(14) 0.0589(10) Uani d 1 . .
H H36G -0.123831 0.600215 0.741297 0.088 Uiso calc 1 . .
H H36H -0.108105 0.696519 0.777557 0.088 Uiso calc 1 . .
H H36I -0.138780 0.587168 0.794757 0.088 Uiso calc 1 . .
N N41C 0.30627(18) 0.92951(16) 0.88537(8) 0.0277(5) Uani d 1 . .
H H41E 0.325499 0.922798 0.858558 0.033 Uiso calc 1 . .
C C41C 0.3645(2) 1.02144(19) 0.92120(9) 0.0253(5) Uani d 1 . .
H H41F 0.317112 1.054091 0.926341 0.030 Uiso calc 1 . .
C C42C 0.40261(19) 0.98796(19) 0.96828(9) 0.0257(5) Uani d 1 . .
O O42C 0.44339(16) 0.92798(16) 0.96776(7) 0.0363(5) Uani d 1 . .
C C43C 0.4568(2) 1.0980(2) 0.90477(10) 0.0326(6) Uani d 1 . .
H H43E 0.507797 1.068849 0.902985 0.039 Uiso calc 1 . .
H H43F 0.432119 1.111774 0.872268 0.039 Uiso calc 1 . .
C C44C 0.5082(2) 1.1961(2) 0.93986(10) 0.0310(6) Uani d 1 . .
C C45C 0.4691(2) 1.2701(2) 0.93602(12) 0.0365(6) Uani d 1 . .
H H45C 0.415116 1.262233 0.908957 0.044 Uiso calc 1 . .
C C46C 0.5079(3) 1.3547(2) 0.97107(14) 0.0498(8) Uani d 1 . .
H H46C 0.480420 1.404510 0.967988 0.060 Uiso calc 1 . .
C C47C 0.5864(3) 1.3669(3) 1.01051(15) 0.0545(9) Uani d 1 . .
H H47C 0.612018 1.424316 1.034891 0.065 Uiso calc 1 . .
C C48C 0.6279(3) 1.2954(3) 1.01457(13) 0.0499(8) Uani d 1 . .
H H48C 0.682661 1.304289 1.041492 0.060 Uiso calc 1 . .
C C49C 0.5896(2) 1.2109(2) 0.97934(11) 0.0369(6) Uani d 1 . .
H H49C 0.618905 1.162496 0.982064 0.044 Uiso calc 1 . .
N N51C 0.38933(16) 1.02529(16) 1.00917(8) 0.0239(4) Uani d 1 . .
C C51C 0.4231(2) 0.9944(2) 1.05493(9) 0.0271(5) Uani d 1 . .
H H51C 0.488356 0.985045 1.055718 0.033 Uiso calc 1 . .
C C52C 0.3395(2) 0.8976(2) 1.06463(9) 0.0258(5) Uani d 1 . .
O O52C 0.35684(15) 0.86636(16) 1.10335(7) 0.0341(4) Uani d 1 . .
C C53C 0.3504(2) 1.1047(2) 1.01652(10) 0.0292(6) Uani d 1 . .
H H53E 0.277558 1.081921 0.997945 0.035 Uiso calc 1 . .
H H53F 0.394089 1.169256 1.006835 0.035 Uiso calc 1 . .
C C54C 0.3582(2) 1.1172(2) 1.07055(10) 0.0348(6) Uani d 1 . .
H H54E 0.291899 1.072809 1.077824 0.042 Uiso calc 1 . .
H H54F 0.376247 1.188819 1.083413 0.042 Uiso calc 1 . .
C C55C 0.4448(2) 1.0856(2) 1.09176(11) 0.0363(6) Uani d 1 . .
H H55E 0.514178 1.140857 1.094173 0.044 Uiso calc 1 . .
H H55F 0.439969 1.065714 1.123991 0.044 Uiso calc 1 . .
N N61C 0.24904(16) 0.85274(16) 1.03172(8) 0.0243(4) Uani d 1 . .
H H61E 0.242070 0.875179 1.003905 0.029 Uiso calc 1 . .
C C61C 0.1618(2) 0.76734(19) 1.04103(9) 0.0244(5) Uani d 1 . .
H H61F 0.166826 0.773962 1.076476 0.029 Uiso calc 1 . .
C C62C 0.16528(19) 0.66640(19) 1.02467(9) 0.0232(5) Uani d 1 . .
O O62C 0.15633(15) 0.63857(14) 0.98185(6) 0.0283(4) Uani d 1 . .
C C63C 0.0568(2) 0.76469(19) 1.01505(10) 0.0272(5) Uani d 1 . .
H H63C 0.048173 0.750281 0.979523 0.033 Uiso calc 1 . .
C C64C 0.0505(2) 0.8660(2) 1.02668(12) 0.0376(7) Uani d 1 . .
H H64G -0.018450 0.860730 1.010747 0.056 Uiso calc 1 . .
H H64H 0.103704 0.919800 1.015165 0.056 Uiso calc 1 . .
H H64I 0.062209 0.882601 1.061592 0.056 Uiso calc 1 . .
C C65C -0.0295(2) 0.6789(2) 1.02975(13) 0.0411(7) Uani d 1 . .
H H65G -0.019868 0.690422 1.064749 0.062 Uiso calc 1 . .
H H65H -0.027187 0.613792 1.020193 0.062 Uiso calc 1 . .
H H65I -0.096919 0.677100 1.013780 0.062 Uiso calc 1 . .
N N71C 0.17625(18) 0.61104(16) 1.05924(8) 0.0263(5) Uani d 1 . .
H H71E 0.188966 0.637095 1.089543 0.032 Uiso calc 1 . .
C C71C 0.1675(2) 0.50793(19) 1.04760(9) 0.0256(5) Uani d 1 . .
H H71F 0.193814 0.503645 1.018158 0.031 Uiso calc 1 . .
C C72C 0.0521(2) 0.43627(19) 1.03686(9) 0.0254(5) Uani d 1 . .
O O72C 0.00420(16) 0.42081(15) 1.06855(7) 0.0354(4) Uani d 1 . .
C C73C 0.2313(2) 0.4809(2) 1.08912(10) 0.0313(6) Uani d 1 . .
H H73E 0.204702 0.485412 1.118088 0.038 Uiso calc 1 . .
H H73F 0.304170 0.532349 1.096187 0.038 Uiso calc 1 . .
C C74C 0.2301(2) 0.3748(2) 1.08012(11) 0.0353(6) Uani d 1 . .
H H74C 0.156304 0.323063 1.072166 0.042 Uiso calc 1 . .
C C75C 0.2777(3) 0.3643(3) 1.03837(12) 0.0487(9) Uani d 1 . .
H H75G 0.236827 0.373296 1.008751 0.073 Uiso calc 1 . .
H H75H 0.277615 0.296501 1.034427 0.073 Uiso calc 1 . .
H H75I 0.349311 0.416336 1.045046 0.073 Uiso calc 1 . .
C C76C 0.2888(3) 0.3537(3) 1.12579(13) 0.0506(9) Uani d 1 . .
H H76G 0.362115 0.401897 1.133289 0.076 Uiso calc 1 . .
H H76H 0.283500 0.283958 1.120711 0.076 Uiso calc 1 . .
H H76I 0.258478 0.361538 1.152643 0.076 Uiso calc 1 . .
N N81C 0.00792(17) 0.39385(17) 0.99062(8) 0.0272(5) Uani d 1 . .
H H81E 0.047259 0.407115 0.969847 0.033 Uiso calc 1 . .
C C81C -0.1024(2) 0.3267(2) 0.97313(10) 0.0309(6) Uani d 1 . .
H H81F -0.140389 0.344283 0.995345 0.037 Uiso calc 1 . .
C C82C -0.1257(2) 0.2141(2) 0.97230(11) 0.0326(6) Uani d 1 . .
O O82C -0.21445(16) 0.14866(18) 0.95689(10) 0.0518(6) Uani d 1 . .
C C83C -0.1438(2) 0.3456(3) 0.92319(12) 0.0455(7) Uani d 1 . .
H H83E -0.215632 0.293221 0.910305 0.055 Uiso calc 1 . .
H H83F -0.100928 0.336727 0.901775 0.055 Uiso calc 1 . .
C C84C -0.1446(3) 0.4511(3) 0.92112(15) 0.0584(10) Uani d 1 . .
H H84C -0.073743 0.504008 0.937462 0.070 Uiso calc 1 . .
C C85C -0.2218(3) 0.4637(3) 0.94611(17) 0.0600(11) Uani d 1 . .
H H85J -0.222544 0.530445 0.942809 0.090 Uiso calc 1 . .
H H85K -0.202056 0.458806 0.980331 0.090 Uiso calc 1 . .
H H85L -0.291087 0.409999 0.931528 0.090 Uiso calc 1 . .
C C86C -0.1693(3) 0.4661(5) 0.86917(19) 0.0924(17) Uani d 1 . .
H H86J -0.227216 0.404249 0.850474 0.139 Uiso calc 1 . .
H H86K -0.108067 0.479980 0.856131 0.139 Uiso calc 1 . .
H H86L -0.188712 0.523695 0.867170 0.139 Uiso calc 1 . .
N N91C -0.04320(17) 0.19333(17) 0.98933(8) 0.0269(5) Uani d 1 . .
H H91E 0.018845 0.244309 0.997204 0.032 Uiso calc 1 . .
C C91C -0.0506(2) 0.0916(2) 0.99548(10) 0.0280(5) Uani d 1 . .
H H91F -0.120855 0.039869 0.977636 0.034 Uiso calc 1 . .
C C92C 0.0323(2) 0.08094(19) 0.97217(10) 0.0274(5) Uani d 1 . .
O O92C 0.12235(15) 0.11008(16) 0.99518(8) 0.0376(5) Uani d 1 . .
C C93C -0.0323(2) 0.0785(2) 1.04885(10) 0.0320(6) Uani d 1 . .
H H93E -0.025061 0.013789 1.052281 0.038 Uiso calc 1 . .
H H93F 0.033184 0.135025 1.067268 0.038 Uiso calc 1 . .
C C94C -0.1217(2) 0.0778(2) 1.06914(10) 0.0350(6) Uani d 1 . .
C C95C -0.1272(3) 0.1670(3) 1.08481(11) 0.0399(7) Uani d 1 . .
H H95C -0.072866 0.230626 1.083765 0.048 Uiso calc 1 . .
C C96C -0.2113(3) 0.1649(3) 1.10214(12) 0.0521(9) Uani d 1 . .
H H96C -0.213997 0.226989 1.112870 0.063 Uiso calc 1 . .
C C97C -0.2901(3) 0.0742(4) 1.10383(13) 0.0634(12) Uani d 1 . .
H H97C -0.347076 0.073080 1.116007 0.076 Uiso calc 1 . .
C C98C -0.2864(3) -0.0157(4) 1.08777(14) 0.0623(11) Uani d 1 . .
H H98C -0.341295 -0.078902 1.088751 0.075 Uiso calc 1 . .
C C99C -0.2030(3) -0.0143(3) 1.07017(12) 0.0480(8) Uani d 1 . .
H H99C -0.201462 -0.076587 1.058790 0.058 Uiso calc 1 . .
N N01C 0.00253(16) 0.04722(16) 0.92430(8) 0.0264(5) Uani d 1 . .
C C01C 0.0754(2) 0.0331(2) 0.89859(10) 0.0286(6) Uani d 1 . .
H H01C 0.121886 0.008601 0.919921 0.034 Uiso calc 1 . .
C C02C 0.14112(19) 0.12697(19) 0.87895(9) 0.0246(5) Uani d 1 . .
O O02C 0.20918(14) 0.12388(14) 0.86008(7) 0.0305(4) Uani d 1 . .
C C03C 0.0029(2) -0.0515(2) 0.85714(12) 0.0380(7) Uani d 1 . .
H H03E 0.033598 -0.047227 0.828929 0.046 Uiso calc 1 . .
H H03F -0.012821 -0.119557 0.867034 0.046 Uiso calc 1 . .
C C04C -0.0939(2) -0.0309(2) 0.84604(12) 0.0398(7) Uani d 1 . .
H H04E -0.084384 0.025348 0.826736 0.048 Uiso calc 1 . .
H H04F -0.155214 -0.092511 0.828283 0.048 Uiso calc 1 . .
C C05C -0.1062(2) -0.0017(2) 0.89535(11) 0.0348(6) Uani d 1 . .
H H05E -0.139609 0.046455 0.894258 0.042 Uiso calc 1 . .
H H05F -0.147797 -0.062477 0.908355 0.042 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
O1W 0.0616(14) 0.0557(13) 0.0287(11) 0.0400(12) 0.0231(10) 0.0163(9)
O2W 0.0249(9) 0.0373(10) 0.0259(10) 0.0091(8) 0.0072(8) 0.0005(8)
O3W 0.0425(11) 0.0641(14) 0.0273(11) 0.0272(11) 0.0130(9) 0.0031(10)
O4W 0.039(2) 0.035(2) 0.058(3) 0.0106(18) 0.004(2) 0.0127(19)
O5W 0.072(2) 0.084(3) 0.092(3) 0.0324(18) 0.0250(18) -0.0320(17)
O1D 0.0541(12) 0.0361(11) 0.0266(10) 0.0256(10) 0.0140(9) 0.0055(8)
C1D 0.0603(19) 0.0310(15) 0.0304(16) 0.0209(14) 0.0193(14) 0.0048(12)
C2D 0.060(2) 0.0384(18) 0.057(2) 0.0102(16) 0.0223(18) 0.0020(16)
C3D 0.066(2) 0.0427(18) 0.0325(17) 0.0227(16) 0.0224(16) 0.0044(14)
O1E 0.0618(13) 0.0326(10) 0.0404(12) 0.0154(10) 0.0167(10) 0.0065(9)
C1E 0.1180(19) 0.0431(13) 0.0577(16) 0.0135(14) 0.0195(15) 0.0054(12)
C2E 0.126(3) 0.0447(17) 0.063(2) 0.0145(18) 0.018(2) 0.0136(16)
C3E 0.107(2) 0.0417(16) 0.0596(19) 0.0219(16) 0.0278(18) -0.0005(15)
O1F 0.100(2) 0.0742(17) 0.0570(16) 0.0667(17) 0.0489(15) 0.0333(13)
C1F 0.103(4) 0.085(3) 0.057(3) 0.066(3) 0.036(3) 0.025(2)
C2F 0.052(2) 0.054(2) 0.111(4) 0.0326(19) 0.034(2) 0.022(2)
C3F 0.105(4) 0.084(4) 0.114(5) 0.064(3) 0.004(4) -0.009(3)
O1G 0.0425(12) 0.0583(14) 0.0471(14) -0.0009(11) 0.0101(10) 0.0085(11)
C1G 0.0385(13) 0.0518(15) 0.0437(16) 0.0067(12) 0.0105(12) 0.0078(12)
C2G 0.0367(17) 0.051(2) 0.043(2) 0.0118(16) 0.0087(17) 0.0062(17)
C3G 0.0382(17) 0.0464(18) 0.043(2) 0.0101(16) 0.0096(16) 0.0086(16)
C1G' 0.0392(13) 0.0528(15) 0.0447(16) 0.0058(12) 0.0102(12) 0.0079(12)
C2G' 0.0384(17) 0.053(2) 0.045(2) 0.0098(16) 0.0089(17) 0.0075(17)
C3G' 0.0382(17) 0.0466(18) 0.043(2) 0.0103(16) 0.0093(16) 0.0089(16)
N11A 0.0200(10) 0.0260(11) 0.0233(11) 0.0063(8) 0.0033(8) 0.0053(9)
C11A 0.0187(11) 0.0319(13) 0.0225(13) 0.0069(10) 0.0038(10) -0.0006(10)
C12A 0.0229(12) 0.0250(12) 0.0182(13) 0.0080(10) 0.0052(10) 0.0009(9)
O12A 0.0305(10) 0.0562(13) 0.0173(10) 0.0205(9) 0.0065(8) 0.0066(8)
C13A 0.0326(14) 0.0391(16) 0.0386(17) 0.0149(12) 0.0115(13) 0.0007(13)
C14A 0.0445(17) 0.0403(17) 0.048(2) 0.0163(14) 0.0018(15) -0.0021(14)
C15A 0.053(2) 0.0416(19) 0.095(3) 0.0164(16) 0.040(2) -0.0052(19)
N21A 0.0202(10) 0.0318(11) 0.0158(10) 0.0089(9) 0.0064(8) 0.0045(8)
C21A 0.0212(11) 0.0304(13) 0.0164(12) 0.0081(10) 0.0069(10) 0.0001(10)
C22A 0.0205(11) 0.0329(13) 0.0190(13) 0.0100(10) 0.0077(10) 0.0005(10)
O22A 0.0369(10) 0.0325(10) 0.0183(9) 0.0089(8) 0.0111(8) -0.0011(7)
C23A 0.0234(12) 0.0357(14) 0.0254(14) 0.0128(11) 0.0045(11) -0.0002(11)
C24A 0.0323(14) 0.0316(15) 0.0442(18) 0.0136(12) 0.0088(13) -0.0027(13)
C25A 0.056(2) 0.0432(18) 0.050(2) 0.0275(16) 0.0180(17) 0.0091(15)
C26A 0.069(2) 0.054(2) 0.040(2) 0.0359(19) 0.0004(17) -0.0127(16)
N31A 0.0240(10) 0.0282(11) 0.0152(10) 0.0057(9) 0.0061(8) -0.0007(8)
C31A 0.0198(11) 0.0284(13) 0.0194(12) 0.0055(10) 0.0054(10) 0.0007(10)
C32A 0.0236(12) 0.0282(13) 0.0212(13) 0.0076(10) 0.0072(10) 0.0010(10)
O32A 0.0246(9) 0.0409(10) 0.0197(9) 0.0096(8) 0.0080(7) 0.0022(8)
C33A 0.0227(12) 0.0338(14) 0.0240(13) 0.0069(11) 0.0062(10) 0.0016(11)
C34A 0.0299(13) 0.0336(14) 0.0264(14) 0.0098(11) 0.0076(11) 0.0053(11)
C35A 0.0459(17) 0.0357(16) 0.0373(18) 0.0144(13) 0.0105(14) 0.0043(13)
C36A 0.057(2) 0.0443(19) 0.053(2) 0.0234(17) -0.0058(17) 0.0071(16)
N41A 0.0224(10) 0.0353(12) 0.0181(11) 0.0092(9) 0.0068(9) -0.0008(9)
C41A 0.0203(11) 0.0319(13) 0.0223(13) 0.0067(10) 0.0059(10) 0.0002(10)
C42A 0.0181(11) 0.0330(14) 0.0264(14) 0.0073(10) 0.0055(10) 0.0001(11)
O42A 0.0348(10) 0.0327(10) 0.0324(11) 0.0095(8) 0.0125(9) 0.0052(8)
C43A 0.0236(13) 0.0440(16) 0.0266(14) 0.0115(12) 0.0055(11) -0.0016(12)
C44A 0.0184(12) 0.0391(15) 0.0250(14) 0.0075(11) -0.0003(10) 0.0003(11)
C45A 0.0253(13) 0.0385(16) 0.0387(17) 0.0079(12) 0.0010(12) 0.0022(13)
C46A 0.0278(15) 0.060(2) 0.049(2) 0.0020(14) 0.0089(14) 0.0180(16)
C47A 0.0250(15) 0.089(3) 0.049(2) 0.0202(17) 0.0134(15) 0.0180(19)
C48A 0.0351(16) 0.072(2) 0.045(2) 0.0322(16) 0.0073(14) 0.0028(17)
C49A 0.0299(14) 0.0426(16) 0.0362(16) 0.0159(12) 0.0035(12) 0.0037(13)
N51A 0.0217(10) 0.0304(11) 0.0241(12) 0.0077(9) 0.0063(9) -0.0018(9)
C51A 0.0247(13) 0.0382(15) 0.0336(16) 0.0150(12) 0.0050(12) -0.0071(12)
C52A 0.0256(13) 0.0314(14) 0.0322(15) 0.0109(11) 0.0087(11) -0.0027(11)
O52A 0.0315(10) 0.0444(12) 0.0527(14) 0.0170(9) 0.0001(10) -0.0202(10)
C53A 0.0239(13) 0.058(2) 0.0418(18) 0.0123(13) 0.0063(13) -0.0173(15)
C54A 0.0264(14) 0.060(2) 0.0290(16) -0.0017(13) 0.0124(12) -0.0059(14)
C55A 0.0282(13) 0.0402(16) 0.0248(14) 0.0059(12) 0.0100(11) 0.0024(12)
N61A 0.0199(10) 0.0265(11) 0.0224(11) 0.0073(8) 0.0058(8) -0.0015(8)
C61A 0.0209(11) 0.0272(12) 0.0204(13) 0.0074(10) 0.0050(10) -0.0008(10)
C62A 0.0224(11) 0.0230(12) 0.0196(13) 0.0089(10) 0.0057(10) 0.0002(9)
O62A 0.0287(9) 0.0420(11) 0.0176(10) -0.0006(8) 0.0051(8) -0.0008(8)
C63A 0.0247(12) 0.0300(13) 0.0226(13) 0.0071(10) 0.0059(10) 0.0045(11)
C64A 0.0325(14) 0.0333(15) 0.0331(16) 0.0150(12) 0.0046(12) 0.0047(12)
C65A 0.0487(18) 0.0441(17) 0.0310(16) 0.0148(14) 0.0184(14) 0.0105(13)
N71A 0.0195(9) 0.0299(11) 0.0170(10) 0.0076(8) 0.0054(8) 0.0002(8)
C71A 0.0169(11) 0.0273(13) 0.0208(12) 0.0084(10) 0.0046(9) 0.0024(10)
C72A 0.0177(11) 0.0227(11) 0.0201(13) 0.0061(9) 0.0045(9) 0.0018(9)
O72A 0.0240(8) 0.0372(10) 0.0175(9) 0.0133(8) 0.0043(7) -0.0005(7)
C73A 0.0257(12) 0.0260(13) 0.0346(15) 0.0119(11) 0.0061(11) -0.0001(11)
C74A 0.0277(13) 0.0266(14) 0.054(2) 0.0093(11) 0.0085(13) 0.0041(13)
C75A 0.059(2) 0.0296(17) 0.096(3) 0.0112(16) 0.026(2) 0.0007(18)
C76A 0.0474(19) 0.0458(19) 0.061(2) 0.0117(15) 0.0211(17) 0.0229(17)
N81A 0.0205(9) 0.0274(10) 0.0161(10) 0.0112(8) 0.0045(8) 0.0034(8)
C81A 0.0190(11) 0.0253(12) 0.0189(12) 0.0097(9) 0.0052(9) 0.0045(9)
C82A 0.0192(11) 0.0274(12) 0.0212(13) 0.0116(10) 0.0060(10) 0.0059(10)
O82A 0.0230(8) 0.0323(9) 0.0197(9) 0.0088(7) 0.0076(7) 0.0025(7)
C83A 0.0250(12) 0.0262(13) 0.0281(14) 0.0108(10) 0.0094(11) 0.0040(10)
C84A 0.0262(13) 0.0280(13) 0.0312(15) 0.0084(11) 0.0107(11) 0.0068(11)
C85A 0.0364(15) 0.0388(16) 0.0359(17) 0.0130(12) 0.0189(13) 0.0155(13)
C86A 0.0503(19) 0.0308(16) 0.055(2) 0.0017(14) 0.0239(17) 0.0013(14)
N91A 0.0186(10) 0.0342(12) 0.0169(11) 0.0065(9) 0.0047(8) 0.0035(9)
C91A 0.0187(11) 0.0351(14) 0.0206(13) 0.0069(10) 0.0066(10) 0.0062(10)
C92A 0.0195(11) 0.0341(14) 0.0203(13) 0.0022(10) 0.0013(10) 0.0043(11)
O92A 0.0416(11) 0.0441(11) 0.0270(11) 0.0215(10) 0.0053(9) 0.0038(9)
C93A 0.0209(12) 0.0365(14) 0.0204(13) 0.0067(11) 0.0022(10) 0.0052(11)
C94A 0.0213(12) 0.0356(14) 0.0187(12) 0.0086(10) 0.0015(10) 0.0067(10)
C95A 0.0405(16) 0.0358(16) 0.051(2) 0.0113(13) 0.0178(15) 0.0075(14)
C96A 0.0488(19) 0.0371(18) 0.070(3) 0.0064(15) 0.0227(19) 0.0144(17)
C97A 0.0309(15) 0.0475(18) 0.050(2) 0.0063(13) 0.0162(14) 0.0219(15)
C98A 0.0263(13) 0.0605(19) 0.0305(16) 0.0216(14) 0.0090(12) 0.0173(14)
C99A 0.0227(12) 0.0387(15) 0.0274(14) 0.0127(11) 0.0019(11) 0.0080(11)
N01A 0.0220(10) 0.0368(12) 0.0226(11) 0.0062(9) 0.0044(9) 0.0075(9)
C01A 0.0345(14) 0.0304(14) 0.0240(14) 0.0073(12) 0.0029(12) 0.0074(11)
C02A 0.0303(13) 0.0270(13) 0.0216(13) 0.0091(11) 0.0051(11) 0.0032(10)
O02A 0.0407(11) 0.0286(10) 0.0291(11) 0.0129(8) -0.0007(9) 0.0065(8)
C03A 0.0327(15) 0.0452(18) 0.0307(16) -0.0033(13) 0.0026(13) 0.0138(13)
C04A 0.0286(14) 0.064(2) 0.0261(15) 0.0092(14) 0.0127(12) 0.0127(14)
C05A 0.0275(14) 0.063(2) 0.0240(15) 0.0162(14) 0.0097(12) 0.0093(13)
N11B 0.0267(10) 0.0260(10) 0.0182(10) 0.0149(9) 0.0066(8) 0.0000(8)
C11B 0.0291(12) 0.0281(13) 0.0164(12) 0.0161(11) 0.0082(10) 0.0030(10)
C12B 0.0261(12) 0.0290(13) 0.0193(13) 0.0148(10) 0.0087(10) 0.0024(10)
O12B 0.0624(13) 0.0332(10) 0.0210(10) 0.0265(10) 0.0183(9) 0.0066(8)
C13B 0.0266(12) 0.0313(13) 0.0182(12) 0.0137(11) 0.0073(10) 0.0039(10)
C14B 0.0286(13) 0.0429(16) 0.0278(14) 0.0175(12) 0.0081(11) 0.0074(12)
C15B 0.0319(13) 0.0279(13) 0.0310(15) 0.0113(11) 0.0096(12) 0.0056(11)
N21B 0.0329(11) 0.0242(10) 0.0167(10) 0.0134(9) 0.0071(9) 0.0035(8)
C21B 0.0277(12) 0.0241(12) 0.0222(13) 0.0118(10) 0.0064(10) 0.0037(10)
C22B 0.0285(12) 0.0177(11) 0.0229(13) 0.0086(10) 0.0080(10) 0.0037(9)
O22B 0.0398(10) 0.0349(10) 0.0218(9) 0.0212(9) 0.0109(8) 0.0040(8)
C23B 0.0311(13) 0.0287(14) 0.0287(14) 0.0125(11) 0.0048(11) 0.0018(11)
C24B 0.0320(14) 0.0256(14) 0.0469(18) 0.0104(11) 0.0079(13) 0.0031(12)
C25B 0.0444(17) 0.0320(15) 0.051(2) 0.0117(13) 0.0139(15) 0.0126(14)
C26B 0.0435(17) 0.0294(16) 0.064(2) 0.0075(13) 0.0096(17) -0.0034(15)
N31B 0.0244(10) 0.0239(10) 0.0207(11) 0.0096(8) 0.0100(8) 0.0041(8)
C31B 0.0254(12) 0.0258(12) 0.0199(12) 0.0117(10) 0.0090(10) 0.0041(10)
C32B 0.0201(11) 0.0241(12) 0.0205(13) 0.0096(9) 0.0081(9) 0.0027(9)
O32B 0.0283(9) 0.0265(9) 0.0210(9) 0.0105(7) 0.0104(7) 0.0043(7)
C33B 0.0256(12) 0.0279(13) 0.0239(13) 0.0087(10) 0.0069(10) 0.0036(10)
C34B 0.0305(13) 0.0252(13) 0.0278(14) 0.0089(11) 0.0089(11) 0.0049(11)
C35B 0.0407(16) 0.0343(15) 0.0372(17) 0.0093(13) 0.0195(14) 0.0089(12)
C36B 0.0475(18) 0.0314(16) 0.0393(18) 0.0017(13) 0.0068(15) 0.0007(13)
N41B 0.0335(11) 0.0263(11) 0.0221(11) 0.0146(9) 0.0141(9) 0.0075(9)
C41B 0.0295(13) 0.0249(12) 0.0209(13) 0.0129(10) 0.0105(10) 0.0051(10)
C42B 0.0292(13) 0.0224(12) 0.0238(13) 0.0116(10) 0.0108(11) 0.0040(10)
O42B 0.0319(10) 0.0394(10) 0.0255(10) 0.0168(8) 0.0103(8) 0.0079(8)
C43B 0.0334(13) 0.0249(13) 0.0302(14) 0.0130(11) 0.0162(12) 0.0050(11)
C44B 0.0357(14) 0.0291(13) 0.0235(13) 0.0151(11) 0.0113(11) -0.0018(10)
C45B 0.0413(16) 0.0334(15) 0.0413(18) 0.0164(13) 0.0219(14) 0.0052(12)
C46B 0.0357(16) 0.0435(18) 0.059(2) 0.0076(14) 0.0228(16) -0.0112(16)
C47B 0.0369(17) 0.091(3) 0.046(2) 0.0322(19) 0.0046(16) -0.022(2)
C48B 0.065(2) 0.100(3) 0.0315(18) 0.060(2) 0.0045(17) -0.0009(19)
C49B 0.059(2) 0.060(2) 0.0311(16) 0.0397(17) 0.0186(15) 0.0118(14)
N51B 0.0278(10) 0.0248(10) 0.0213(11) 0.0122(9) 0.0116(9) 0.0038(8)
C51B 0.0285(12) 0.0221(12) 0.0252(13) 0.0097(10) 0.0139(11) 0.0045(10)
C52B 0.0241(12) 0.0261(12) 0.0224(13) 0.0103(10) 0.0078(10) 0.0039(10)
O52B 0.0354(10) 0.0299(10) 0.0424(12) 0.0107(8) 0.0254(9) 0.0031(8)
C53B 0.0426(15) 0.0262(13) 0.0269(14) 0.0151(12) 0.0202(12) 0.0087(11)
C54B 0.0416(15) 0.0350(14) 0.0265(14) 0.0209(12) 0.0161(12) 0.0122(11)
C55B 0.0353(14) 0.0294(13) 0.0246(13) 0.0193(11) 0.0116(11) 0.0081(10)
N61B 0.0252(10) 0.0253(10) 0.0219(11) 0.0116(8) 0.0110(9) 0.0042(8)
C61B 0.0275(12) 0.0233(12) 0.0221(13) 0.0128(10) 0.0106(10) 0.0057(10)
C62B 0.0262(12) 0.0225(12) 0.0212(13) 0.0101(10) 0.0089(10) 0.0021(10)
O62B 0.0412(11) 0.0510(12) 0.0296(11) 0.0277(10) 0.0215(9) 0.0181(9)
C63B 0.0287(13) 0.0291(13) 0.0240(13) 0.0116(11) 0.0069(11) 0.0017(10)
C64B 0.0322(14) 0.0421(16) 0.0370(17) 0.0179(13) 0.0013(13) 0.0017(13)
C65B 0.0360(15) 0.0283(14) 0.0356(16) 0.0090(12) 0.0063(13) -0.0018(12)
N71B 0.0276(10) 0.0241(10) 0.0227(11) 0.0136(9) 0.0125(9) 0.0088(8)
C71B 0.0301(12) 0.0233(12) 0.0210(13) 0.0136(10) 0.0103(10) 0.0073(10)
C72B 0.0240(11) 0.0265(12) 0.0189(12) 0.0132(10) 0.0076(10) 0.0057(10)
O72B 0.0431(10) 0.0333(10) 0.0236(10) 0.0215(9) 0.0195(8) 0.0090(8)
C73B 0.0279(13) 0.0289(13) 0.0326(15) 0.0099(11) 0.0079(11) 0.0105(11)
C74B 0.0274(13) 0.0285(13) 0.0319(15) 0.0098(11) 0.0051(11) 0.0083(11)
C75B 0.0397(15) 0.0363(15) 0.0332(16) 0.0165(13) 0.0006(13) 0.0037(12)
C76B 0.0351(16) 0.0534(19) 0.050(2) 0.0211(15) 0.0067(14) 0.0168(16)
N81B 0.0262(10) 0.0204(10) 0.0177(10) 0.0090(8) 0.0086(8) 0.0010(8)
C81B 0.0250(12) 0.0218(12) 0.0187(12) 0.0107(10) 0.0054(10) 0.0023(9)
C82B 0.0224(11) 0.0186(11) 0.0179(12) 0.0075(9) 0.0042(10) -0.0014(9)
O82B 0.0259(8) 0.0261(9) 0.0200(9) 0.0109(7) 0.0080(7) 0.0042(7)
C83B 0.0253(12) 0.0253(12) 0.0301(14) 0.0098(10) 0.0060(11) 0.0066(10)
C84B 0.0314(13) 0.0297(13) 0.0371(15) 0.0133(11) 0.0013(12) 0.0091(11)
C85B 0.040(2) 0.038(2) 0.028(2) 0.018(2) -0.0012(19) 0.0039(18)
C86B 0.032(2) 0.059(3) 0.059(3) 0.023(2) 0.007(2) 0.027(3)
C85' 0.054(5) 0.050(5) 0.033(5) 0.019(4) 0.008(4) 0.008(4)
C86' 0.052(5) 0.073(6) 0.060(6) 0.035(5) 0.004(5) 0.009(5)
N91B 0.0256(10) 0.0326(11) 0.0153(10) 0.0148(9) 0.0062(8) 0.0034(8)
C91B 0.0249(12) 0.0293(13) 0.0183(12) 0.0143(10) 0.0070(10) 0.0055(10)
C92B 0.0218(11) 0.0271(13) 0.0203(13) 0.0111(10) 0.0058(10) 0.0053(10)
O92B 0.0442(11) 0.0248(10) 0.0228(10) 0.0110(8) 0.0075(8) 0.0063(7)
C93B 0.0272(13) 0.0455(16) 0.0211(13) 0.0196(12) 0.0085(11) 0.0054(11)
C94B 0.0240(12) 0.0427(15) 0.0215(13) 0.0175(11) 0.0086(10) 0.0053(11)
C95B 0.0230(12) 0.0320(14) 0.0291(14) 0.0065(10) 0.0069(11) 0.0060(11)
C96B 0.0252(13) 0.0419(16) 0.0278(15) 0.0091(12) 0.0031(11) 0.0043(12)
C97B 0.0362(15) 0.0527(18) 0.0291(16) 0.0240(14) 0.0048(12) 0.0112(13)
C98B 0.0456(17) 0.0445(17) 0.0368(17) 0.0272(15) 0.0086(14) 0.0066(13)
C99B 0.0363(15) 0.0457(17) 0.0296(15) 0.0215(13) 0.0046(12) -0.0021(13)
N01B 0.0238(10) 0.0246(10) 0.0171(10) 0.0113(8) 0.0058(8) 0.0033(8)
C01B 0.0228(11) 0.0277(12) 0.0169(12) 0.0087(10) 0.0040(10) 0.0018(10)
C02B 0.0268(12) 0.0229(12) 0.0154(12) 0.0086(10) 0.0076(10) 0.0050(9)
O02B 0.0319(9) 0.0321(10) 0.0200(9) 0.0120(8) 0.0065(8) -0.0032(7)
C03B 0.0319(13) 0.0399(15) 0.0194(13) 0.0191(12) 0.0039(11) 0.0079(11)
C04B 0.0351(14) 0.0342(14) 0.0251(14) 0.0174(12) 0.0097(11) 0.0127(11)
C05B 0.0308(13) 0.0257(13) 0.0250(14) 0.0111(11) 0.0089(11) 0.0088(10)
N11C 0.0298(11) 0.0228(10) 0.0273(12) 0.0138(9) 0.0139(9) 0.0060(9)
C11C 0.0323(13) 0.0252(13) 0.0242(13) 0.0138(11) 0.0141(11) 0.0056(10)
C12C 0.0271(12) 0.0260(12) 0.0202(12) 0.0149(10) 0.0099(10) 0.0059(10)
O12C 0.0325(9) 0.0265(9) 0.0244(9) 0.0117(8) 0.0146(8) 0.0040(7)
C13C 0.0463(16) 0.0297(14) 0.0224(14) 0.0176(12) 0.0124(12) 0.0051(11)
C14C 0.0535(18) 0.0450(17) 0.0256(15) 0.0244(15) 0.0094(14) -0.0021(13)
C15C 0.0544(19) 0.0561(19) 0.0289(16) 0.0368(16) 0.0089(14) 0.0095(14)
N21C 0.0326(11) 0.0239(11) 0.0230(11) 0.0134(9) 0.0164(9) 0.0053(8)
C21C 0.0283(12) 0.0269(12) 0.0166(12) 0.0113(10) 0.0081(10) 0.0012(10)
C22C 0.0368(14) 0.0220(12) 0.0237(13) 0.0132(11) 0.0138(11) 0.0030(10)
O22C 0.0837(17) 0.0550(13) 0.0380(12) 0.0523(13) 0.0426(12) 0.0277(10)
C23C 0.0413(11) 0.0563(12) 0.0395(12) 0.0132(9) 0.0123(9) 0.0037(9)
C24C 0.035(2) 0.034(2) 0.032(2) 0.0112(18) -0.0006(18) -0.0033(18)
C25C 0.041(3) 0.058(4) 0.036(3) 0.017(3) 0.006(2) -0.015(3)
C26C 0.037(3) 0.081(4) 0.038(3) 0.007(3) 0.000(2) -0.014(3)
C24' 0.030(4) 0.034(4) 0.021(4) 0.014(3) 0.000(3) 0.004(3)
C25' 0.048(6) 0.043(7) 0.021(5) 0.017(6) 0.004(4) 0.002(5)
C26' 0.032(5) 0.058(7) 0.048(6) 0.019(5) -0.002(4) 0.008(5)
N31C 0.0369(11) 0.0247(10) 0.0200(11) 0.0157(9) 0.0139(9) 0.0056(8)
C31C 0.0390(14) 0.0258(13) 0.0221(13) 0.0175(11) 0.0111(11) 0.0040(10)
C32C 0.0346(13) 0.0252(13) 0.0209(13) 0.0183(11) 0.0075(11) 0.0061(10)
O32C 0.0347(9) 0.0264(9) 0.0200(9) 0.0157(8) 0.0105(8) 0.0043(7)
C33C 0.0385(15) 0.0361(15) 0.0325(16) 0.0204(13) 0.0072(13) -0.0004(12)
C34C 0.0426(17) 0.0500(19) 0.0335(17) 0.0120(15) 0.0079(14) 0.0062(14)
C35C 0.058(2) 0.0422(19) 0.056(2) 0.0041(16) 0.0222(19) -0.0173(16)
C36C 0.048(2) 0.074(3) 0.040(2) 0.0138(19) 0.0027(16) 0.0091(18)
N41C 0.0400(12) 0.0280(11) 0.0188(11) 0.0150(10) 0.0127(9) 0.0053(9)
C41C 0.0318(13) 0.0256(12) 0.0221(13) 0.0140(11) 0.0095(11) 0.0061(10)
C42C 0.0258(12) 0.0292(13) 0.0243(14) 0.0119(11) 0.0090(11) 0.0072(10)
O42C 0.0474(11) 0.0429(11) 0.0338(11) 0.0315(10) 0.0143(9) 0.0122(9)
C43C 0.0371(15) 0.0347(15) 0.0284(15) 0.0133(12) 0.0154(12) 0.0097(12)
C44C 0.0306(13) 0.0327(14) 0.0308(15) 0.0094(11) 0.0164(12) 0.0109(11)
C45C 0.0386(15) 0.0353(15) 0.0391(17) 0.0144(12) 0.0163(13) 0.0159(13)
C46C 0.064(2) 0.0348(17) 0.059(2) 0.0210(16) 0.0304(19) 0.0129(15)
C47C 0.062(2) 0.0355(17) 0.052(2) 0.0049(16) 0.0178(19) 0.0002(15)
C48C 0.0393(17) 0.054(2) 0.0383(19) 0.0016(15) 0.0072(15) 0.0065(15)
C49C 0.0278(13) 0.0406(16) 0.0413(17) 0.0099(12) 0.0141(13) 0.0116(13)
N51C 0.0247(10) 0.0286(11) 0.0201(11) 0.0120(9) 0.0063(9) 0.0066(9)
C51C 0.0271(12) 0.0334(14) 0.0200(13) 0.0124(11) 0.0038(10) 0.0059(10)
C52C 0.0307(13) 0.0334(14) 0.0189(13) 0.0173(11) 0.0087(10) 0.0075(10)
O52C 0.0374(10) 0.0477(12) 0.0195(10) 0.0185(9) 0.0082(8) 0.0120(8)
C53C 0.0327(14) 0.0335(14) 0.0284(15) 0.0178(12) 0.0131(12) 0.0083(11)
C54C 0.0452(16) 0.0344(15) 0.0271(15) 0.0185(13) 0.0107(13) 0.0012(12)
C55C 0.0420(16) 0.0363(15) 0.0250(15) 0.0132(13) 0.0029(12) 0.0014(12)
N61C 0.0311(11) 0.0260(11) 0.0177(11) 0.0119(9) 0.0091(9) 0.0066(8)
C61C 0.0326(13) 0.0241(12) 0.0209(13) 0.0130(10) 0.0129(11) 0.0057(10)
C62C 0.0259(12) 0.0271(13) 0.0196(13) 0.0114(10) 0.0109(10) 0.0059(10)
O62C 0.0422(10) 0.0305(9) 0.0189(9) 0.0188(8) 0.0134(8) 0.0059(7)
C63C 0.0285(13) 0.0268(13) 0.0282(14) 0.0115(11) 0.0108(11) 0.0041(10)
C64C 0.0393(15) 0.0344(15) 0.0449(18) 0.0207(13) 0.0114(14) 0.0058(13)
C65C 0.0375(15) 0.0375(16) 0.055(2) 0.0154(13) 0.0258(15) 0.0110(14)
N71C 0.0409(12) 0.0249(11) 0.0175(11) 0.0169(10) 0.0096(9) 0.0025(8)
C71C 0.0393(14) 0.0262(13) 0.0194(13) 0.0193(11) 0.0121(11) 0.0046(10)
C72C 0.0381(14) 0.0270(13) 0.0242(13) 0.0223(11) 0.0158(11) 0.0091(10)
O72C 0.0497(12) 0.0402(11) 0.0289(11) 0.0238(10) 0.0242(9) 0.0108(8)
C73C 0.0437(15) 0.0372(15) 0.0194(13) 0.0232(13) 0.0077(12) 0.0058(11)
C74C 0.0431(16) 0.0340(15) 0.0315(16) 0.0219(13) 0.0026(13) 0.0048(12)
C75C 0.075(2) 0.057(2) 0.0314(17) 0.0485(19) 0.0065(16) 0.0025(15)
C76C 0.071(2) 0.063(2) 0.0406(19) 0.047(2) 0.0163(17) 0.0208(16)
N81C 0.0305(11) 0.0379(12) 0.0231(11) 0.0205(10) 0.0128(9) 0.0108(9)
C81C 0.0269(12) 0.0477(16) 0.0289(14) 0.0231(12) 0.0120(11) 0.0141(12)
C82C 0.0271(13) 0.0454(16) 0.0306(15) 0.0198(13) 0.0081(12) 0.0076(12)
O82C 0.0242(10) 0.0547(14) 0.0701(17) 0.0157(10) -0.0004(11) 0.0059(12)
C83C 0.0285(14) 0.074(2) 0.0374(16) 0.0223(14) 0.0090(12) 0.0269(15)
C84C 0.0293(15) 0.077(2) 0.071(2) 0.0190(15) 0.0108(15) 0.0522(19)
C85C 0.0361(17) 0.049(2) 0.097(3) 0.0202(15) 0.0083(18) 0.037(2)
C86C 0.053(2) 0.157(5) 0.091(3) 0.053(3) 0.029(2) 0.092(3)
N91C 0.0226(10) 0.0316(11) 0.0280(12) 0.0130(9) 0.0056(9) 0.0047(9)
C91C 0.0259(12) 0.0296(13) 0.0279(14) 0.0113(11) 0.0055(11) 0.0045(11)
C92C 0.0270(13) 0.0241(13) 0.0319(15) 0.0104(10) 0.0081(11) 0.0082(11)
O92C 0.0281(10) 0.0468(12) 0.0365(12) 0.0166(9) 0.0045(9) 0.0014(9)
C93C 0.0333(14) 0.0359(15) 0.0304(15) 0.0167(12) 0.0097(12) 0.0082(12)
C94C 0.0323(14) 0.0486(17) 0.0215(14) 0.0140(13) 0.0067(11) 0.0066(12)
C95C 0.0439(17) 0.0543(19) 0.0269(15) 0.0264(15) 0.0082(13) 0.0050(13)
C96C 0.053(2) 0.088(3) 0.0260(16) 0.043(2) 0.0066(15) 0.0033(17)
C97C 0.0367(18) 0.121(4) 0.0286(18) 0.032(2) 0.0054(15) 0.000(2)
C98C 0.0339(17) 0.088(3) 0.040(2) 0.0003(18) 0.0100(16) 0.004(2)
C99C 0.0438(18) 0.053(2) 0.0367(18) 0.0088(15) 0.0122(15) 0.0053(15)
N01C 0.0241(10) 0.0286(11) 0.0300(12) 0.0129(9) 0.0094(9) 0.0073(9)
C01C 0.0318(13) 0.0275(13) 0.0337(15) 0.0175(11) 0.0121(12) 0.0082(11)
C02C 0.0248(12) 0.0267(13) 0.0231(13) 0.0123(10) 0.0050(10) 0.0014(10)
O02C 0.0341(10) 0.0332(10) 0.0330(11) 0.0199(8) 0.0150(8) 0.0047(8)
C03C 0.0404(16) 0.0257(14) 0.0479(19) 0.0121(12) 0.0166(14) -0.0019(12)
C04C 0.0340(14) 0.0422(17) 0.0361(17) 0.0127(13) 0.0027(13) -0.0059(13)
C05C 0.0268(13) 0.0444(16) 0.0318(16) 0.0149(12) 0.0049(12) 0.0025(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
H11W O1W H12W 100.4(2)
H21W O2W H22W 118.48(19)
H31W O3W H32W 104.4(2)
H41W O4W H42W 112.9(4)
H51W O5W H52W 114.2(4)
C1D O1D H1D 116.3(2)
O1D C1D C3D 110.5(3)
O1D C1D C2D 110.8(2)
C3D C1D C2D 112.0(3)
O1D C1D H1D1 107.8
C3D C1D H1D1 107.8
C2D C1D H1D1 107.8
C1D C2D H2D1 109.5
C1D C2D H2D2 109.5
H2D1 C2D H2D2 109.5
C1D C2D H2D3 109.5
H2D1 C2D H2D3 109.5
H2D2 C2D H2D3 109.5
C1D C3D H3D1 109.5
C1D C3D H3D2 109.5
H3D1 C3D H3D2 109.5
C1D C3D H3D3 109.5
H3D1 C3D H3D3 109.5
H3D2 C3D H3D3 109.5
C1E O1E H1E 116.1(3)
O1E C1E C3E 112.6(4)
O1E C1E C2E 116.1(4)
C3E C1E C2E 119.0(4)
O1E C1E H1E1 101.8
C3E C1E H1E1 101.8
C2E C1E H1E1 101.8
C1E C2E H2E1 109.5
C1E C2E H2E2 109.5
H2E1 C2E H2E2 109.5
C1E C2E H2E3 109.5
H2E1 C2E H2E3 109.5
H2E2 C2E H2E3 109.5
C1E C3E H3E1 109.5
C1E C3E H3E2 109.5
H3E1 C3E H3E2 109.5
C1E C3E H3E3 109.5
H3E1 C3E H3E3 109.5
H3E2 C3E H3E3 109.5
C1F O1F H1F 105.0(2)
O1F C1F C2F 115.3(4)
O1F C1F C3F 107.8(4)
C2F C1F C3F 113.2(4)
O1F C1F H1F1 106.6
C2F C1F H1F1 106.6
C3F C1F H1F1 106.6
C1F C2F H2F1 109.5
C1F C2F H2F2 109.5
H2F1 C2F H2F2 109.5
C1F C2F H2F3 109.5
H2F1 C2F H2F3 109.5
H2F2 C2F H2F3 109.5
C1F C3F H3F1 109.5
C1F C3F H3F2 109.5
H3F1 C3F H3F2 109.5
C1F C3F H3F3 109.5
H3F1 C3F H3F3 109.5
H3F2 C3F H3F3 109.5
C1Ga O1G H1G 100.6(4)
C1G'b O1G H1G 130.5(4)
C2Ga C1Ga O1G 104.8(6)
C2Ga C1Ga C3G 109.6(10)
O1G C1Ga C3G 102.9(9)
C2Ga C1Ga H1G1 112.2
O1G C1Ga H1G1 112.2
C3Ga C1Ga H1G1 114.4
C1Ga C2Ga H2G1 109.6
C1Ga C2Ga H2G2 109.4
H2G1a C2Ga H2G2 109.5
C1Ga C2Ga H2G3 109.4
H2G1a C2Ga H2G3 109.5
H2G2a C2Ga H2G3 109.5
C1Ga C3Ga H3G1 111.7
C1Ga C3Ga H3G2 108.2
H3G1a C3Ga H3G2 109.5
C1Ga C3Ga H3G3 108.6
H3G1a C3Ga H3G3 109.5
H3G2a C3Ga H3G3 109.5
C2G'b C1G'b O1G 104.7(6)
C2G'b C1G'b C3G' 111.3(11)
O1G C1G'b C3G' 112.0(9)
C2G'b C1G'b H1G' 108.8
O1G C1G'b H1G' 108.8
C3G'b C1G'b H1G' 110.9
C1G'b C2G'b H2G4 109.4
C1G'b C2G'b H2G5 109.5
H2G4b C2G'b H2G5 109.5
C1G'b C2G'b H2G6 109.5
H2G4b C2G'b H2G6 109.5
H2G5b C2G'b H2G6 109.5
C1G'b C3G'b H3G4 107.3
C1G'b C3G'b H3G5 109.6
H3G4b C3G'b H3G5 109.5
C1G'b C3G'b H3G6 111.5
H3G4b C3G'b H3G6 109.5
H3G5b C3G'b H3G6 109.5
C02A N11A C11A 122.2(2)
C02A N11A H11A 118.9
C11A N11A H11A 118.9
N11A C11A C12A 112.0(2)
N11A C11A C13A 108.0(2)
C12A C11A C13A 108.3(2)
N11A C11A H11B 109.5
C12A C11A H11B 109.5
C13A C11A H11B 109.5
O12A C12A N21A 122.6(2)
O12A C12A C11A 122.1(2)
N21A C12A C11A 115.2(2)
C14A C13A C15A 109.8(3)
C14A C13A C11A 112.2(2)
C15A C13A C11A 109.2(3)
C14A C13A H13A 108.5
C15A C13A H13A 108.5
C11A C13A H13A 108.5
C13A C14A H14A 109.5
C13A C14A H14B 109.5
H14A C14A H14B 109.5
C13A C14A H14C 109.5
H14A C14A H14C 109.5
H14B C14A H14C 109.5
C13A C15A H15A 109.5
C13A C15A H15B 109.5
H15A C15A H15B 109.5
C13A C15A H15C 109.5
H15A C15A H15C 109.5
H15B C15A H15C 109.5
C12A N21A C21A 122.2(2)
C12A N21A H21A 118.9
C21A N21A H21A 118.9
N21A C21A C23A 110.0(2)
N21A C21A C22A 107.85(19)
C23A C21A C22A 110.4(2)
N21A C21A H21B 109.5
C23A C21A H21B 109.5
C22A C21A H21B 109.5
O22A C22A N31A 123.0(2)
O22A C22A C21A 121.0(2)
N31A C22A C21A 115.9(2)
C21A C23A C24A 115.0(2)
C21A C23A H23A 108.5
C24A C23A H23A 108.5
C21A C23A H23B 108.5
C24A C23A H23B 108.5
H23A C23A H23B 107.5
C26A C24A C25A 110.1(2)
C26A C24A C23A 111.8(3)
C25A C24A C23A 110.8(2)
C26A C24A H24A 108.0
C25A C24A H24A 108.0
C23A C24A H24A 108.0
C24A C25A H25A 109.5
C24A C25A H25B 109.5
H25A C25A H25B 109.5
C24A C25A H25C 109.5
H25A C25A H25C 109.5
H25B C25A H25C 109.5
C24A C26A H26A 109.5
C24A C26A H26B 109.5
H26A C26A H26B 109.5
C24A C26A H26C 109.5
H26A C26A H26C 109.5
H26B C26A H26C 109.5
C22A N31A C31A 122.4(2)
C22A N31A H31A 118.8
C31A N31A H31A 118.8
N31A C31A C32A 106.6(2)
N31A C31A C33A 111.4(2)
C32A C31A C33A 110.1(2)
N31A C31A H31B 109.6
C32A C31A H31B 109.6
C33A C31A H31B 109.6
O32A C32A N41A 122.6(2)
O32A C32A C31A 120.5(2)
N41A C32A C31A 116.9(2)
C34A C33A C31A 113.5(2)
C34A C33A H33A 108.9
C31A C33A H33A 108.9
C34A C33A H33B 108.9
C31A C33A H33B 108.9
H33A C33A H33B 107.7
C35A C34A C36A 111.0(3)
C35A C34A C33A 113.2(2)
C36A C34A C33A 110.8(2)
C35A C34A H34A 107.2
C36A C34A H34A 107.2
C33A C34A H34A 107.2
C34A C35A H35A 109.5
C34A C35A H35B 109.5
H35A C35A H35B 109.5
C34A C35A H35C 109.5
H35A C35A H35C 109.5
H35B C35A H35C 109.5
C34A C36A H36A 109.5
C34A C36A H36B 109.5
H36A C36A H36B 109.5
C34A C36A H36C 109.5
H36A C36A H36C 109.5
H36B C36A H36C 109.5
C32A N41A C41A 118.0(2)
C32A N41A H41A 121.0
C41A N41A H41A 121.0
N41A C41A C43A 109.6(2)
N41A C41A C42A 107.2(2)
C43A C41A C42A 110.9(2)
N41A C41A H41B 109.7
C43A C41A H41B 109.7
C42A C41A H41B 109.7
O42A C42A N51A 121.8(2)
O42A C42A C41A 119.6(2)
N51A C42A C41A 118.6(2)
C44A C43A C41A 110.7(2)
C44A C43A H43A 109.5
C41A C43A H43A 109.5
C44A C43A H43B 109.5
C41A C43A H43B 109.5
H43A C43A H43B 108.1
C49A C44A C45A 119.1(3)
C49A C44A C43A 120.8(3)
C45A C44A C43A 119.8(3)
C46A C45A C44A 120.3(3)
C46A C45A H45A 119.9
C44A C45A H45A 119.9
C47A C46A C45A 120.4(3)
C47A C46A H46A 119.8
C45A C46A H46A 119.8
C46A C47A C48A 119.8(3)
C46A C47A H47A 120.1
C48A C47A H47A 120.1
C47A C48A C49A 120.0(3)
C47A C48A H48A 120.0
C49A C48A H48A 120.0
C44A C49A C48A 120.4(3)
C44A C49A H49A 119.8
C48A C49A H49A 119.8
C42A N51A C55A 126.7(2)
C42A N51A C51A 121.4(2)
C55A N51A C51A 111.3(2)
N51A C51A C53A 102.0(2)
N51A C51A C52A 114.3(2)
C53A C51A C52A 110.5(2)
N51A C51A H51A 109.9
C53A C51A H51A 109.9
C52A C51A H51A 109.9
O52A C52A N61A 124.1(2)
O52A C52A C51A 117.6(2)
N61A C52A C51A 118.3(2)
C51A C53A C54A 102.4(2)
C51A C53A H53A 111.3
C54A C53A H53A 111.3
C51A C53A H53B 111.3
C54A C53A H53B 111.3
H53A C53A H53B 109.2
C53A C54A C55A 104.5(3)
C53A C54A H54A 110.9
C55A C54A H54A 110.9
C53A C54A H54B 110.9
C55A C54A H54B 110.9
H54A C54A H54B 108.9
N51A C55A C54A 103.5(2)
N51A C55A H55A 111.1
C54A C55A H55A 111.1
N51A C55A H55B 111.1
C54A C55A H55B 111.1
H55A C55A H55B 109.0
C52A N61A C61A 121.4(2)
C52A N61A H61A 119.3
C61A N61A H61A 119.3
N61A C61A C62A 111.0(2)
N61A C61A C63A 112.2(2)
C62A C61A C63A 111.88(19)
N61A C61A H61B 107.1
C62A C61A H61B 107.1
C63A C61A H61B 107.1
O62A C62A N71A 123.9(2)
O62A C62A C61A 122.8(2)
N71A C62A C61A 113.3(2)
C64A C63A C65A 111.4(2)
C64A C63A C61A 113.3(2)
C65A C63A C61A 110.2(2)
C64A C63A H63A 107.2
C65A C63A H63A 107.2
C61A C63A H63A 107.2
C63A C64A H64A 109.5
C63A C64A H64B 109.5
H64A C64A H64B 109.5
C63A C64A H64C 109.5
H64A C64A H64C 109.5
H64B C64A H64C 109.5
C63A C65A H65A 109.5
C63A C65A H65B 109.5
H65A C65A H65B 109.5
C63A C65A H65C 109.5
H65A C65A H65C 109.5
H65B C65A H65C 109.5
C62A N71A C71A 124.8(2)
C62A N71A H71A 117.6
C71A N71A H71A 117.6
N71A C71A C73A 108.94(19)
N71A C71A C72A 107.0(2)
C73A C71A C72A 111.0(2)
N71A C71A H71B 110.0
C73A C71A H71B 110.0
C72A C71A H71B 110.0
O72A C72A N81A 124.5(2)
O72A C72A C71A 119.7(2)
N81A C72A C71A 115.8(2)
C71A C73A C74A 115.9(2)
C71A C73A H73A 108.3
C74A C73A H73A 108.3
C71A C73A H73B 108.3
C74A C73A H73B 108.3
H73A C73A H73B 107.4
C76A C74A C75A 111.5(3)
C76A C74A C73A 113.2(3)
C75A C74A C73A 108.2(3)
C76A C74A H74A 107.9
C75A C74A H74A 107.9
C73A C74A H74A 107.9
C74A C75A H75A 109.5
C74A C75A H75B 109.5
H75A C75A H75B 109.5
C74A C75A H75C 109.5
H75A C75A H75C 109.5
H75B C75A H75C 109.5
C74A C76A H76A 109.5
C74A C76A H76B 109.5
H76A C76A H76B 109.5
C74A C76A H76C 109.5
H76A C76A H76C 109.5
H76B C76A H76C 109.5
C72A N81A C81A 123.1(2)
C72A N81A H81A 118.5
C81A N81A H81A 118.5
N81A C81A C83A 111.52(19)
N81A C81A C82A 107.13(19)
C83A C81A C82A 110.26(19)
N81A C81A H81B 109.3
C83A C81A H81B 109.3
C82A C81A H81B 109.3
O82A C82A N91A 122.7(2)
O82A C82A C81A 121.4(2)
N91A C82A C81A 115.9(2)
C81A C83A C84A 115.3(2)
C81A C83A H83A 108.4
C84A C83A H83A 108.4
C81A C83A H83B 108.4
C84A C83A H83B 108.4
H83A C83A H83B 107.5
C83A C84A C86A 108.8(2)
C83A C84A C85A 113.0(2)
C86A C84A C85A 110.6(2)
C83A C84A H84A 108.1
C86A C84A H84A 108.1
C85A C84A H84A 108.1
C84A C85A H85A 109.5
C84A C85A H85B 109.5
H85A C85A H85B 109.5
C84A C85A H85C 109.5
H85A C85A H85C 109.5
H85B C85A H85C 109.5
C84A C86A H86A 109.5
C84A C86A H86B 109.5
H86A C86A H86B 109.5
C84A C86A H86C 109.5
H86A C86A H86C 109.5
H86B C86A H86C 109.5
C82A N91A C91A 119.6(2)
C82A N91A H91A 120.2
C91A N91A H91A 120.2
N91A C91A C93A 108.7(2)
N91A C91A C92A 106.52(19)
C93A C91A C92A 111.5(2)
N91A C91A H91B 110.0
C93A C91A H91B 110.0
C92A C91A H91B 110.0
O92A C92A N01A 121.3(3)
O92A C92A C91A 119.9(2)
N01A C92A C91A 118.6(2)
C94A C93A C91A 113.4(2)
C94A C93A H93A 108.9
C91A C93A H93A 108.9
C94A C93A H93B 108.9
C91A C93A H93B 108.9
H93A C93A H93B 107.7
C95A C94A C99A 118.7(3)
C95A C94A C93A 120.6(3)
C99A C94A C93A 120.6(2)
C96A C95A C94A 120.7(3)
C96A C95A H95A 119.6
C94A C95A H95A 119.6
C97A C96A C95A 120.1(3)
C97A C96A H96A 120.0
C95A C96A H96A 120.0
C96A C97A C98A 119.9(3)
C96A C97A H97A 120.0
C98A C97A H97A 120.0
C97A C98A C99A 120.5(3)
C97A C98A H98A 119.8
C99A C98A H98A 119.8
C98A C99A C94A 120.1(3)
C98A C99A H99A 120.0
C94A C99A H99A 120.0
C92A N01A C01A 120.6(2)
C92A N01A C05A 127.5(2)
C01A N01A C05A 111.5(2)
N01A C01A C03A 101.6(2)
N01A C01A C02A 113.0(2)
C03A C01A C02A 110.3(2)
N01A C01A H01A 110.5
C03A C01A H01A 110.5
C02A C01A H01A 110.5
O02A C02A N11A 124.2(2)
O02A C02A C01A 118.9(2)
N11A C02A C01A 116.9(2)
C04A C03A C01A 102.8(2)
C04A C03A H03A 111.2
C01A C03A H03A 111.2
C04A C03A H03B 111.2
C01A C03A H03B 111.2
H03A C03A H03B 109.1
C03A C04A C05A 104.0(3)
C03A C04A H04A 110.9
C05A C04A H04A 111.0
C03A C04A H04B 110.9
C05A C04A H04B 110.9
H04A C04A H04B 109.0
N01A C05A C04A 103.5(2)
N01A C05A H05A 111.1
C04A C05A H05A 111.1
N01A C05A H05B 111.1
C04A C05A H05B 111.1
H05A C05A H05B 109.0
C02B N11B C11B 122.4(2)
C02B N11B H11C 118.8
C11B N11B H11C 118.8
N11B C11B C12B 108.0(2)
N11B C11B C13B 109.77(19)
C12B C11B C13B 112.4(2)
N11B C11B H11D 108.9
C12B C11B H11D 108.9
C13B C11B H11D 108.9
O12B C12B N21B 122.3(2)
O12B C12B C11B 122.1(2)
N21B C12B C11B 115.5(2)
C14B C13B C11B 111.2(2)
C14B C13B C15B 110.9(2)
C11B C13B C15B 110.0(2)
C14B C13B H13B 108.2
C11B C13B H13B 108.2
C15B C13B H13B 108.2
C13B C14B H14D 109.5
C13B C14B H14E 109.5
H14D C14B H14E 109.5
C13B C14B H14F 109.5
H14D C14B H14F 109.5
H14E C14B H14F 109.5
C13B C15B H15D 109.5
C13B C15B H15E 109.5
H15D C15B H15E 109.5
C13B C15B H15F 109.5
H15D C15B H15F 109.5
H15E C15B H15F 109.5
C12B N21B C21B 123.2(2)
C12B N21B H21C 118.4
C21B N21B H21C 118.4
N21B C21B C22B 108.3(2)
N21B C21B C23B 109.7(2)
C22B C21B C23B 111.0(2)
N21B C21B H21D 109.3
C22B C21B H21D 109.3
C23B C21B H21D 109.3
O22B C22B N31B 124.7(2)
O22B C22B C21B 120.0(2)
N31B C22B C21B 115.3(2)
C21B C23B C24B 115.0(2)
C21B C23B H23C 108.5
C24B C23B H23C 108.5
C21B C23B H23D 108.5
C24B C23B H23D 108.5
H23C C23B H23D 107.5
C25B C24B C26B 111.0(3)
C25B C24B C23B 112.9(2)
C26B C24B C23B 108.9(3)
C25B C24B H24B 108.0
C26B C24B H24B 108.0
C23B C24B H24B 108.0
C24B C25B H25D 109.5
C24B C25B H25E 109.5
H25D C25B H25E 109.5
C24B C25B H25F 109.5
H25D C25B H25F 109.5
H25E C25B H25F 109.5
C24B C26B H26D 109.5
C24B C26B H26E 109.5
H26D C26B H26E 109.5
C24B C26B H26F 109.5
H26D C26B H26F 109.5
H26E C26B H26F 109.5
C22B N31B C31B 124.2(2)
C22B N31B H31C 117.9
C31B N31B H31C 117.9
N31B C31B C32B 107.42(19)
N31B C31B C33B 111.40(19)
C32B C31B C33B 110.6(2)
N31B C31B H31D 109.1
C32B C31B H31D 109.1
C33B C31B H31D 109.1
O32B C32B N41B 122.1(2)
O32B C32B C31B 121.9(2)
N41B C32B C31B 116.0(2)
C34B C33B C31B 114.8(2)
C34B C33B H33C 108.6
C31B C33B H33C 108.6
C34B C33B H33D 108.6
C31B C33B H33D 108.6
H33C C33B H33D 107.5
C35B C34B C33B 112.5(2)
C35B C34B C36B 109.8(2)
C33B C34B C36B 110.1(2)
C35B C34B H34B 108.1
C33B C34B H34B 108.1
C36B C34B H34B 108.1
C34B C35B H35D 109.5
C34B C35B H35E 109.5
H35D C35B H35E 109.5
C34B C35B H35F 109.5
H35D C35B H35F 109.5
H35E C35B H35F 109.5
C34B C36B H36D 109.5
C34B C36B H36E 109.5
H36D C36B H36E 109.5
C34B C36B H36F 109.5
H36D C36B H36F 109.5
H36E C36B H36F 109.5
C32B N41B C41B 119.5(2)
C32B N41B H41C 120.3
C41B N41B H41C 120.3
N41B C41B C43B 109.6(2)
N41B C41B C42B 108.79(19)
C43B C41B C42B 112.3(2)
N41B C41B H41D 108.7
C43B C41B H41D 108.7
C42B C41B H41D 108.7
O42B C42B N51B 122.6(2)
O42B C42B C41B 121.3(2)
N51B C42B C41B 116.1(2)
C44B C43B C41B 111.0(2)
C44B C43B H43C 109.4
C41B C43B H43C 109.4
C44B C43B H43D 109.4
C41B C43B H43D 109.4
H43C C43B H43D 108.0
C49B C44B C45B 118.5(3)
C49B C44B C43B 118.9(3)
C45B C44B C43B 122.5(2)
C46B C45B C44B 120.4(3)
C46B C45B H45B 119.8
C44B C45B H45B 119.8
C47B C46B C45B 121.0(3)
C47B C46B H46B 119.5
C45B C46B H46B 119.5
C46B C47B C48B 119.4(3)
C46B C47B H47B 120.3
C48B C47B H47B 120.3
C49B C48B C47B 120.2(3)
C49B C48B H48B 119.9
C47B C48B H48B 119.9
C48B C49B C44B 120.4(3)
C48B C49B H49B 119.8
C44B C49B H49B 119.8
C42B N51B C51B 122.9(2)
C42B N51B C55B 126.8(2)
C51B N51B C55B 110.4(2)
N51B C51B C53B 102.3(2)
N51B C51B C52B 113.4(2)
C53B C51B C52B 108.9(2)
N51B C51B H51B 110.6
C53B C51B H51B 110.6
C52B C51B H51B 110.6
O52B C52B N61B 124.6(2)
O52B C52B C51B 118.5(2)
N61B C52B C51B 116.9(2)
C54B C53B C51B 102.0(2)
C54B C53B H53C 111.4
C51B C53B H53C 111.4
C54B C53B H53D 111.4
C51B C53B H53D 111.4
H53C C53B H53D 109.2
C53B C54B C55B 104.4(2)
C53B C54B H54C 110.9
C55B C54B H54C 110.9
C53B C54B H54D 110.9
C55B C54B H54D 110.9
H54C C54B H54D 108.9
N51B C55B C54B 104.4(2)
N51B C55B H55C 110.9
C54B C55B H55C 110.9
N51B C55B H55D 110.9
C54B C55B H55D 110.9
H55C C55B H55D 108.9
C52B N61B C61B 122.3(2)
C52B N61B H61C 118.9
C61B N61B H61C 118.9
N61B C61B C62B 109.0(2)
N61B C61B C63B 111.66(19)
C62B C61B C63B 109.1(2)
N61B C61B H61D 109.0
C62B C61B H61D 109.0
C63B C61B H61D 109.0
O62B C62B N71B 123.0(2)
O62B C62B C61B 120.6(2)
N71B C62B C61B 116.4(2)
C64B C63B C65B 110.9(2)
C64B C63B C61B 111.9(2)
C65B C63B C61B 108.9(2)
C64B C63B H63B 108.4
C65B C63B H63B 108.4
C61B C63B H63B 108.4
C63B C64B H64D 109.5
C63B C64B H64E 109.5
H64D C64B H64E 109.5
C63B C64B H64F 109.5
H64D C64B H64F 109.5
H64E C64B H64F 109.5
C63B C65B H65D 109.5
C63B C65B H65E 109.5
H65D C65B H65E 109.5
C63B C65B H65F 109.5
H65D C65B H65F 109.5
H65E C65B H65F 109.5
C62B N71B C71B 121.3(2)
C62B N71B H71C 119.3
C71B N71B H71C 119.3
N71B C71B C72B 109.0(2)
N71B C71B C73B 111.2(2)
C72B C71B C73B 109.3(2)
N71B C71B H71D 109.1
C72B C71B H71D 109.1
C73B C71B H71D 109.1
O72B C72B N81B 124.4(2)
O72B C72B C71B 121.0(2)
N81B C72B C71B 114.6(2)
C74B C73B C71B 112.2(2)
C74B C73B H73C 109.2
C71B C73B H73C 109.2
C74B C73B H73D 109.2
C71B C73B H73D 109.2
H73C C73B H73D 107.9
C75B C74B C76B 111.1(2)
C75B C74B C73B 111.7(2)
C76B C74B C73B 111.2(2)
C75B C74B H74B 107.6
C76B C74B H74B 107.6
C73B C74B H74B 107.5
C74B C75B H75D 109.5
C74B C75B H75E 109.5
H75D C75B H75E 109.5
C74B C75B H75F 109.5
H75D C75B H75F 109.5
H75E C75B H75F 109.5
C74B C76B H76D 109.5
C74B C76B H76E 109.5
H76D C76B H76E 109.5
C74B C76B H76F 109.5
H76D C76B H76F 109.5
H76E C76B H76F 109.5
C72B N81B C81B 124.4(2)
C72B N81B H81C 117.8
C81B N81B H81C 117.8
N81B C81B C83B 109.89(19)
N81B C81B C82B 107.35(19)
C83B C81B C82B 110.5(2)
N81B C81B H81D 109.7
C83B C81B H81D 109.7
C82B C81B H81D 109.7
O82B C82B N91B 122.3(2)
O82B C82B C81B 121.0(2)
N91B C82B C81B 116.6(2)
C84B C83B C81B 114.9(2)
C84B C83B H83C 108.5
C81B C83B H83C 108.5
C84B C83B H83D 108.5
C81B C83B H83D 108.5
H83C C83B H83D 107.5
C85Ba C84B C83B 115.2(3)
C86'b C84B C83B 117.6(6)
C86'b C84B C85' 110.0(7)
C83B C84B C85' 108.6(4)
C85Ba C84B C86B 111.2(4)
C83B C84B C86B 107.4(3)
C85Ba C84B H84B 107.6
C83B C84B H84B 107.6
C86Ba C84B H84B 107.6
C86'b C84B H84' 106.7
C83B C84B H84' 106.7
C85'b C84B H84' 106.7
C84B C85Ba H85D 109.5
C84B C85Ba H85E 109.5
H85Da C85Ba H85E 109.5
C84B C85Ba H85F 109.5
H85Da C85Ba H85F 109.5
H85Ea C85Ba H85F 109.5
C84B C86Ba H86D 109.5
C84B C86Ba H86E 109.5
H86Da C86Ba H86E 109.5
C84B C86Ba H86F 109.5
H86Da C86Ba H86F 109.5
H86Ea C86Ba H86F 109.5
C84B C85'b H85G 109.5
C84B C85'b H85H 109.5
H85Gb C85'b H85H 109.5
C84B C85'b H85I 109.5
H85Gb C85'b H85I 109.5
H85Hb C85'b H85I 109.5
C84B C86'b H86G 109.5
C84B C86'b H86H 109.5
H86Gb C86'b H86H 109.5
C84B C86'b H86I 109.5
H86Gb C86'b H86I 109.5
H86Hb C86'b H86I 109.5
C82B N91B C91B 118.4(2)
C82B N91B H91C 120.8
C91B N91B H91C 120.8
N91B C91B C92B 107.97(19)
N91B C91B C93B 108.4(2)
C92B C91B C93B 109.4(2)
N91B C91B H91D 110.3
C92B C91B H91D 110.3
C93B C91B H91D 110.3
O92B C92B N01B 121.6(2)
O92B C92B C91B 119.7(2)
N01B C92B C91B 118.7(2)
C94B C93B C91B 111.2(2)
C94B C93B H93C 109.4
C91B C93B H93C 109.4
C94B C93B H93D 109.4
C91B C93B H93D 109.4
H93C C93B H93D 108.0
C99B C94B C95B 118.6(3)
C99B C94B C93B 120.9(3)
C95B C94B C93B 120.5(2)
C96B C95B C94B 120.7(3)
C96B C95B H95B 119.6
C94B C95B H95B 119.6
C95B C96B C97B 120.3(3)
C95B C96B H96B 119.9
C97B C96B H96B 119.9
C96B C97B C98B 119.8(3)
C96B C97B H97B 120.1
C98B C97B H97B 120.1
C99B C98B C97B 120.0(3)
C99B C98B H98B 120.0
C97B C98B H98B 120.0
C98B C99B C94B 120.7(3)
C98B C99B H99B 119.7
C94B C99B H99B 119.7
C92B N01B C01B 119.0(2)
C92B N01B C05B 128.2(2)
C01B N01B C05B 112.2(2)
N01B C01B C02B 112.70(19)
N01B C01B C03B 102.8(2)
C02B C01B C03B 111.2(2)
N01B C01B H01B 110.0
C02B C01B H01B 110.0
C03B C01B H01B 110.0
O02B C02B N11B 123.5(2)
O02B C02B C01B 118.5(2)
N11B C02B C01B 117.9(2)
C04B C03B C01B 103.2(2)
C04B C03B H03C 111.1
C01B C03B H03C 111.1
C04B C03B H03D 111.1
C01B C03B H03D 111.1
H03C C03B H03D 109.1
C03B C04B C05B 103.8(2)
C03B C04B H04C 111.0
C05B C04B H04C 111.0
C03B C04B H04D 111.0
C05B C04B H04D 111.0
H04C C04B H04D 109.0
N01B C05B C04B 103.3(2)
N01B C05B H05C 111.1
C04B C05B H05C 111.1
N01B C05B H05D 111.1
C04B C05B H05D 111.1
H05C C05B H05D 109.1
C02C N11C C11C 122.9(2)
C02C N11C H11E 118.6
C11C N11C H11E 118.6
N11C C11C C12C 109.2(2)
N11C C11C C13C 112.2(2)
C12C C11C C13C 109.8(2)
N11C C11C H11F 108.5
C12C C11C H11F 108.5
C13C C11C H11F 108.5
O12C C12C N21C 124.6(2)
O12C C12C C11C 121.3(2)
N21C C12C C11C 114.1(2)
C14C C13C C15C 111.7(3)
C14C C13C C11C 110.6(2)
C15C C13C C11C 111.3(2)
C14C C13C H13C 107.7
C15C C13C H13C 107.7
C11C C13C H13C 107.7
C13C C14C H14G 109.5
C13C C14C H14H 109.5
H14G C14C H14H 109.5
C13C C14C H14I 109.5
H14G C14C H14I 109.5
H14H C14C H14I 109.5
C13C C15C H15G 109.5
C13C C15C H15H 109.5
H15G C15C H15H 109.5
C13C C15C H15I 109.5
H15G C15C H15I 109.5
H15H C15C H15I 109.5
C12C N21C C21C 124.2(2)
C12C N21C H21E 117.9
C21C N21C H21E 117.9
N21C C21C C22C 107.6(2)
N21C C21C C23C 107.6(2)
C22C C21C C23C 110.9(2)
N21C C21C H21F 110.2
C22C C21C H21F 110.2
C23C C21C H21F 110.2
O22C C22C N31C 124.0(2)
O22C C22C C21C 119.4(2)
N31C C22C C21C 116.6(2)
C24'b C23C C21C 123.4(5)
C24Ca C23C C21C 121.6(3)
C24Ca C23C H23E 106.9
C21C C23C H23E 106.9
C24Ca C23C H23F 106.9
C21C C23C H23F 106.9
H23Ea C23C H23F 106.7
C24'b C23C H23G 106.5
C21C C23C H23G 106.5
C24'b C23C H23H 106.5
C21C C23C H23H 106.5
H23Gb C23C H23H 106.5
C23C C24Ca C25C 113.2(4)
C23C C24Ca C26C 111.4(4)
C25Ca C24Ca C26C 109.4(4)
C23C C24Ca H24C 107.5
C25Ca C24Ca H24C 107.5
C26Ca C24Ca H24C 107.5
C24Ca C25Ca H25G 109.5
C24Ca C25Ca H25H 109.5
H25Ga C25Ca H25H 109.5
C24Ca C25Ca H25I 109.5
H25Ga C25Ca H25I 109.5
H25Ha C25Ca H25I 109.5
C24Ca C26Ca H26G 109.5
C24Ca C26Ca H26H 109.5
H26Ga C26Ca H26H 109.5
C24Ca C26Ca H26I 109.5
H26Ga C26Ca H26I 109.5
H26Ha C26Ca H26I 109.5
C23C C24'b C25' 123.0(7)
C23C C24'b C26' 110.1(7)
C25'b C24'b C26' 110.3(8)
C23C C24'b H24' 103.8
C25'b C24'b H24' 103.8
C26'b C24'b H24' 103.8
C24'b C25'b H25J 109.5
C24'b C25'b H25K 109.5
H25Jb C25'b H25K 109.5
C24'b C25'b H25L 109.5
H25Jb C25'b H25L 109.5
H25Kb C25'b H25L 109.5
C24'b C26'b H26J 109.5
C24'b C26'b H26K 109.5
H26Jb C26'b H26K 109.5
C24'b C26'b H26L 109.5
H26Jb C26'b H26L 109.5
H26Kb C26'b H26L 109.5
C22C N31C C31C 123.0(2)
C22C N31C H31E 118.5
C31C N31C H31E 118.5
N31C C31C C32C 105.7(2)
N31C C31C C33C 112.8(2)
C32C C31C C33C 111.3(2)
N31C C31C H31F 109.0
C32C C31C H31F 109.0
C33C C31C H31F 109.0
O32C C32C N41C 122.6(2)
O32C C32C C31C 120.2(2)
N41C C32C C31C 117.2(2)
C34C C33C C31C 114.2(2)
C34C C33C H33E 108.7
C31C C33C H33E 108.7
C34C C33C H33F 108.7
C31C C33C H33F 108.7
H33E C33C H33F 107.6
C35C C34C C36C 111.3(3)
C35C C34C C33C 114.9(3)
C36C C34C C33C 110.5(3)
C35C C34C H34C 106.5
C36C C34C H34C 106.5
C33C C34C H34C 106.5
C34C C35C H35G 109.5
C34C C35C H35H 109.5
H35G C35C H35H 109.5
C34C C35C H35I 109.5
H35G C35C H35I 109.5
H35H C35C H35I 109.5
C34C C36C H36G 109.5
C34C C36C H36H 109.5
H36G C36C H36H 109.5
C34C C36C H36I 109.5
H36G C36C H36I 109.5
H36H C36C H36I 109.5
C32C N41C C41C 118.1(2)
C32C N41C H41E 121.0
C41C N41C H41E 120.9
N41C C41C C43C 111.3(2)
N41C C41C C42C 107.2(2)
C43C C41C C42C 110.6(2)
N41C C41C H41F 109.3
C43C C41C H41F 109.3
C42C C41C H41F 109.3
O42C C42C N51C 121.9(2)
O42C C42C C41C 119.9(2)
N51C C42C C41C 118.3(2)
C44C C43C C41C 109.9(2)
C44C C43C H43E 109.7
C41C C43C H43E 109.7
C44C C43C H43F 109.7
C41C C43C H43F 109.7
H43E C43C H43F 108.2
C49C C44C C45C 118.4(3)
C49C C44C C43C 120.9(3)
C45C C44C C43C 120.5(3)
C46C C45C C44C 120.9(3)
C46C C45C H45C 119.5
C44C C45C H45C 119.5
C45C C46C C47C 120.0(3)
C45C C46C H46C 120.0
C47C C46C H46C 120.0
C46C C47C C48C 120.0(3)
C46C C47C H47C 120.0
C48C C47C H47C 120.0
C49C C48C C47C 120.0(3)
C49C C48C H48C 120.0
C47C C48C H48C 120.0
C44C C49C C48C 120.6(3)
C44C C49C H49C 119.7
C48C C49C H49C 119.7
C42C N51C C51C 120.3(2)
C42C N51C C53C 128.3(2)
C51C N51C C53C 111.2(2)
N51C C51C C55C 102.7(2)
N51C C51C C52C 112.6(2)
C55C C51C C52C 110.8(2)
N51C C51C H51C 110.2
C55C C51C H51C 110.2
C52C C51C H51C 110.2
O52C C52C N61C 122.9(3)
O52C C52C C51C 118.7(2)
N61C C52C C51C 118.4(2)
N51C C53C C54C 103.4(2)
N51C C53C H53E 111.1
C54C C53C H53E 111.1
N51C C53C H53F 111.1
C54C C53C H53F 111.1
H53E C53C H53F 109.1
C53C C54C C55C 104.1(2)
C53C C54C H54E 110.9
C55C C54C H54E 110.9
C53C C54C H54F 110.9
C55C C54C H54F 110.9
H54E C54C H54F 108.9
C51C C55C C54C 102.0(2)
C51C C55C H55E 111.4
C54C C55C H55E 111.4
C51C C55C H55F 111.4
C54C C55C H55F 111.4
H55E C55C H55F 109.2
C52C N61C C61C 121.2(2)
C52C N61C H61E 119.4
C61C N61C H61E 119.4
N61C C61C C62C 110.47(19)
N61C C61C C63C 112.0(2)
C62C C61C C63C 108.5(2)
N61C C61C H61F 108.6
C62C C61C H61F 108.6
C63C C61C H61F 108.6
O62C C62C N71C 123.1(2)
O62C C62C C61C 121.1(2)
N71C C62C C61C 115.7(2)
C64C C63C C65C 110.4(2)
C64C C63C C61C 111.6(2)
C65C C63C C61C 108.7(2)
C64C C63C H63C 108.7
C65C C63C H63C 108.7
C61C C63C H63C 108.7
C63C C64C H64G 109.5
C63C C64C H64H 109.5
H64G C64C H64H 109.5
C63C C64C H64I 109.5
H64G C64C H64I 109.5
H64H C64C H64I 109.5
C63C C65C H65G 109.5
C63C C65C H65H 109.5
H65G C65C H65H 109.5
C63C C65C H65I 109.5
H65G C65C H65I 109.5
H65H C65C H65I 109.5
C62C N71C C71C 121.0(2)
C62C N71C H71E 119.5
C71C N71C H71E 119.5
N71C C71C C73C 110.5(2)
N71C C71C C72C 107.2(2)
C73C C71C C72C 111.7(2)
N71C C71C H71F 109.1
C73C C71C H71F 109.1
C72C C71C H71F 109.1
O72C C72C N81C 123.2(3)
O72C C72C C71C 121.6(2)
N81C C72C C71C 115.2(2)
C71C C73C C74C 114.9(2)
C71C C73C H73E 108.5
C74C C73C H73E 108.5
C71C C73C H73F 108.5
C74C C73C H73F 108.5
H73E C73C H73F 107.5
C75C C74C C76C 109.9(3)
C75C C74C C73C 111.9(3)
C76C C74C C73C 109.7(2)
C75C C74C H74C 108.4
C76C C74C H74C 108.4
C73C C74C H74C 108.4
C74C C75C H75G 109.5
C74C C75C H75H 109.5
H75G C75C H75H 109.5
C74C C75C H75I 109.5
H75G C75C H75I 109.5
H75H C75C H75I 109.5
C74C C76C H76G 109.5
C74C C76C H76H 109.5
H76G C76C H76H 109.5
C74C C76C H76I 109.5
H76G C76C H76I 109.5
H76H C76C H76I 109.5
C72C N81C C81C 123.1(2)
C72C N81C H81E 118.5
C81C N81C H81E 118.5
N81C C81C C83C 110.0(2)
N81C C81C C82C 113.3(2)
C83C C81C C82C 109.9(3)
N81C C81C H81F 107.8
C83C C81C H81F 107.8
C82C C81C H81F 107.8
O82C C82C N91C 123.7(3)
O82C C82C C81C 120.7(2)
N91C C82C C81C 115.7(2)
C81C C83C C84C 115.0(3)
C81C C83C H83E 108.5
C84C C83C H83E 108.5
C81C C83C H83F 108.5
C84C C83C H83F 108.5
H83E C83C H83F 107.5
C85C C84C C86C 110.1(3)
C85C C84C C83C 111.7(3)
C86C C84C C83C 109.2(4)
C85C C84C H84C 108.6
C86C C84C H84C 108.6
C83C C84C H84C 108.6
C84C C85C H85J 109.5
C84C C85C H85K 109.5
H85J C85C H85K 109.5
C84C C85C H85L 109.5
H85J C85C H85L 109.5
H85K C85C H85L 109.5
C84C C86C H86J 109.5
C84C C86C H86K 109.5
H86J C86C H86K 109.5
C84C C86C H86L 109.5
H86J C86C H86L 109.5
H86K C86C H86L 109.5
C82C N91C C91C 124.0(2)
C82C N91C H91E 118.0
C91C N91C H91E 118.0
N91C C91C C93C 111.5(2)
N91C C91C C92C 104.6(2)
C93C C91C C92C 112.3(2)
N91C C91C H91F 109.5
C93C C91C H91F 109.5
C92C C91C H91F 109.5
O92C C92C N01C 122.3(2)
O92C C92C C91C 121.0(2)
N01C C92C C91C 116.3(2)
C94C C93C C91C 110.7(2)
C94C C93C H93E 109.5
C91C C93C H93E 109.5
C94C C93C H93F 109.5
C91C C93C H93F 109.5
H93E C93C H93F 108.1
C99C C94C C95C 118.6(3)
C99C C94C C93C 119.9(3)
C95C C94C C93C 121.5(3)
C96C C95C C94C 120.7(3)
C96C C95C H95C 119.7
C94C C95C H95C 119.7
C97C C96C C95C 120.4(4)
C97C C96C H96C 119.8
C95C C96C H96C 119.8
C96C C97C C98C 119.6(3)
C96C C97C H97C 120.2
C98C C97C H97C 120.2
C99C C98C C97C 120.4(4)
C99C C98C H98C 119.8
C97C C98C H98C 119.8
C94C C99C C98C 120.3(4)
C94C C99C H99C 119.9
C98C C99C H99C 119.9
C92C N01C C01C 120.7(2)
C92C N01C C05C 125.3(2)
C01C N01C C05C 112.3(2)
N01C C01C C02C 115.1(2)
N01C C01C C03C 102.4(2)
C02C C01C C03C 110.1(2)
N01C C01C H01C 109.6
C02C C01C H01C 109.6
C03C C01C H01C 109.6
O02C C02C N11C 123.6(2)
O02C C02C C01C 119.3(2)
N11C C02C C01C 117.1(2)
C04C C03C C01C 103.1(2)
C04C C03C H03E 111.2
C01C C03C H03E 111.2
C04C C03C H03F 111.1
C01C C03C H03F 111.1
H03E C03C H03F 109.1
C05C C04C C03C 103.7(2)
C05C C04C H04E 111.0
C03C C04C H04E 111.0
C05C C04C H04F 111.0
C03C C04C H04F 111.0
H04E C04C H04F 109.0
N01C C05C C04C 102.7(2)
N01C C05C H05E 111.2
C04C C05C H05E 111.2
N01C C05C H05F 111.2
C04C C05C H05F 111.2
H05E C05C H05F 109.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1W H11W 0.9613(19)
O1W H12W 0.840(2)
O2W H21W 0.9640(19)
O2W H22W 0.9865(18)
O3W H31W 1.092(2)
O3W H32W 1.051(2)
O4W H41W 1.044(4)
O4W H42W 1.077(4)
O5W H51W 0.961(5)
O5W H52W 0.912(4)
O1D C1D 1.438(4)
O1D H1D 0.9370(18)
C1D C3D 1.503(4)
C1D C2D 1.511(5)
C1D H1D1 1.0000
C2D H2D1 0.9800
C2D H2D2 0.9800
C2D H2D3 0.9800
C3D H3D1 0.9800
C3D H3D2 0.9800
C3D H3D3 0.9800
O1E C1E 1.380(5)
O1E H1E 0.934(2)
C1E C3E 1.456(6)
C1E C2E 1.436(6)
C1E H1E1 1.0000
C2E H2E1 0.9800
C2E H2E2 0.9800
C2E H2E3 0.9800
C3E H3E1 0.9800
C3E H3E2 0.9800
C3E H3E3 0.9800
O1F C1F 1.415(5)
O1F H1F 1.093(3)
C1F C2F 1.450(6)
C1F C3F 1.488(8)
C1F H1F1 1.0000
C2F H2F1 0.9800
C2F H2F2 0.9800
C2F H2F3 0.9800
C3F H3F1 0.9800
C3F H3F2 0.9800
C3F H3F3 0.9800
O1G C1G 1.453(7)
O1G C1G' 1.468(8)
O1G H1G 0.987(3)
C1Ga C2G 1.522(9)
C1Ga C3G 1.533(12)
C1Ga H1G1 1.0000
C2Ga H2G1 0.9800
C2Ga H2G2 0.9800
C2Ga H2G3 0.9800
C3Ga H3G1 0.9800
C3Ga H3G2 0.9800
C3Ga H3G3 0.9800
C1G'b C2G' 1.503(11)
C1G'b C3G' 1.516(13)
C1G'b H1G' 1.0000
C2G'b H2G4 0.9800
C2G'b H2G5 0.9800
C2G'b H2G6 0.9800
C3G'b H3G4 0.9800
C3G'b H3G5 0.9800
C3G'b H3G6 0.9800
N11A C02A 1.344(3)
N11A C11A 1.457(3)
N11A H11A 0.8800
C11A C12A 1.520(3)
C11A C13A 1.565(4)
C11A H11B 1.0000
C12A O12A 1.232(3)
C12A N21A 1.334(3)
C13A C14A 1.504(4)
C13A C15A 1.524(4)
C13A H13A 1.0000
C14A H14A 0.9800
C14A H14B 0.9800
C14A H14C 0.9800
C15A H15A 0.9800
C15A H15B 0.9800
C15A H15C 0.9800
N21A C21A 1.463(3)
N21A H21A 0.8800
C21A C23A 1.529(4)
C21A C22A 1.527(4)
C21A H21B 1.0000
C22A O22A 1.237(3)
C22A N31A 1.338(3)
C23A C24A 1.535(4)
C23A H23A 0.9900
C23A H23B 0.9900
C24A C26A 1.516(5)
C24A C25A 1.522(4)
C24A H24A 1.0000
C25A H25A 0.9800
C25A H25B 0.9800
C25A H25C 0.9800
C26A H26A 0.9800
C26A H26B 0.9800
C26A H26C 0.9800
N31A C31A 1.463(3)
N31A H31A 0.8800
C31A C32A 1.525(3)
C31A C33A 1.534(4)
C31A H31B 1.0000
C32A O32A 1.233(3)
C32A N41A 1.333(3)
C33A C34A 1.531(4)
C33A H33A 0.9900
C33A H33B 0.9900
C34A C35A 1.512(4)
C34A C36A 1.517(4)
C34A H34A 1.0000
C35A H35A 0.9800
C35A H35B 0.9800
C35A H35C 0.9800
C36A H36A 0.9800
C36A H36B 0.9800
C36A H36C 0.9800
N41A C41A 1.463(3)
N41A H41A 0.8800
C41A C43A 1.534(4)
C41A C42A 1.538(4)
C41A H41B 1.0000
C42A O42A 1.232(3)
C42A N51A 1.337(3)
C43A C44A 1.519(4)
C43A H43A 0.9900
C43A H43B 0.9900
C44A C49A 1.382(4)
C44A C45A 1.390(4)
C45A C46A 1.388(4)
C45A H45A 0.9500
C46A C47A 1.374(6)
C46A H46A 0.9500
C47A C48A 1.383(5)
C47A H47A 0.9500
C48A C49A 1.393(4)
C48A H48A 0.9500
C49A H49A 0.9500
N51A C55A 1.470(4)
N51A C51A 1.465(3)
C51A C53A 1.514(4)
C51A C52A 1.538(4)
C51A H51A 1.0000
C52A O52A 1.232(3)
C52A N61A 1.340(3)
C53A C54A 1.521(5)
C53A H53A 0.9900
C53A H53B 0.9900
C54A C55A 1.533(4)
C54A H54A 0.9900
C54A H54B 0.9900
C55A H55A 0.9900
C55A H55B 0.9900
N61A C61A 1.455(3)
N61A H61A 0.8800
C61A C62A 1.538(3)
C61A C63A 1.545(4)
C61A H61B 1.0000
C62A O62A 1.232(3)
C62A N71A 1.332(3)
C63A C64A 1.534(4)
C63A C65A 1.528(4)
C63A H63A 1.0000
C64A H64A 0.9800
C64A H64B 0.9800
C64A H64C 0.9800
C65A H65A 0.9800
C65A H65B 0.9800
C65A H65C 0.9800
N71A C71A 1.461(3)
N71A H71A 0.8800
C71A C73A 1.525(3)
C71A C72A 1.528(3)
C71A H71B 1.0000
C72A O72A 1.238(3)
C72A N81A 1.333(3)
C73A C74A 1.536(4)
C73A H73A 0.9900
C73A H73B 0.9900
C74A C76A 1.512(5)
C74A C75A 1.530(4)
C74A H74A 1.0000
C75A H75A 0.9800
C75A H75B 0.9800
C75A H75C 0.9800
C76A H76A 0.9800
C76A H76B 0.9800
C76A H76C 0.9800
N81A C81A 1.465(3)
N81A H81A 0.8800
C81A C83A 1.522(3)
C81A C82A 1.536(3)
C81A H81B 1.0000
C82A O82A 1.234(3)
C82A N91A 1.333(3)
C83A C84A 1.532(3)
C83A H83A 0.9900
C83A H83B 0.9900
C84A C86A 1.526(4)
C84A C85A 1.527(4)
C84A H84A 1.0000
C85A H85A 0.9800
C85A H85B 0.9800
C85A H85C 0.9800
C86A H86A 0.9800
C86A H86B 0.9800
C86A H86C 0.9800
N91A C91A 1.457(3)
N91A H91A 0.8800
C91A C93A 1.535(3)
C91A C92A 1.544(4)
C91A H91B 1.0000
C92A O92A 1.230(3)
C92A N01A 1.339(3)
C93A C94A 1.509(4)
C93A H93A 0.9900
C93A H93B 0.9900
C94A C95A 1.386(4)
C94A C99A 1.393(4)
C95A C96A 1.392(5)
C95A H95A 0.9500
C96A C97A 1.367(5)
C96A H96A 0.9500
C97A C98A 1.381(5)
C97A H97A 0.9500
C98A C99A 1.387(4)
C98A H98A 0.9500
C99A H99A 0.9500
N01A C01A 1.469(3)
N01A C05A 1.475(4)
C01A C03A 1.522(4)
C01A C02A 1.537(4)
C01A H01A 1.0000
C02A O02A 1.220(3)
C03A C04A 1.520(5)
C03A H03A 0.9900
C03A H03B 0.9900
C04A C05A 1.541(4)
C04A H04A 0.9900
C04A H04B 0.9900
C05A H05A 0.9900
C05A H05B 0.9900
N11B C02B 1.322(3)
N11B C11B 1.467(3)
N11B H11C 0.8800
C11B C12B 1.526(3)
C11B C13B 1.534(4)
C11B H11D 1.0000
C12B O12B 1.226(3)
C12B N21B 1.343(3)
C13B C14B 1.527(3)
C13B C15B 1.533(4)
C13B H13B 1.0000
C14B H14D 0.9800
C14B H14E 0.9800
C14B H14F 0.9800
C15B H15D 0.9800
C15B H15E 0.9800
C15B H15F 0.9800
N21B C21B 1.461(3)
N21B H21C 0.8800
C21B C22B 1.527(3)
C21B C23B 1.528(4)
C21B H21D 1.0000
C22B O22B 1.235(3)
C22B N31B 1.336(3)
C23B C24B 1.538(4)
C23B H23C 0.9900
C23B H23D 0.9900
C24B C25B 1.518(5)
C24B C26B 1.526(4)
C24B H24B 1.0000
C25B H25D 0.9800
C25B H25E 0.9800
C25B H25F 0.9800
C26B H26D 0.9800
C26B H26E 0.9800
C26B H26F 0.9800
N31B C31B 1.462(3)
N31B H31C 0.8800
C31B C32B 1.522(3)
C31B C33B 1.528(3)
C31B H31D 1.0000
C32B O32B 1.238(3)
C32B N41B 1.339(3)
C33B C34B 1.523(4)
C33B H33C 0.9900
C33B H33D 0.9900
C34B C35B 1.522(4)
C34B C36B 1.528(4)
C34B H34B 1.0000
C35B H35D 0.9800
C35B H35E 0.9800
C35B H35F 0.9800
C36B H36D 0.9800
C36B H36E 0.9800
C36B H36F 0.9800
N41B C41B 1.458(3)
N41B H41C 0.8800
C41B C43B 1.536(3)
C41B C42B 1.541(3)
C41B H41D 1.0000
C42B O42B 1.221(3)
C42B N51B 1.361(3)
C43B C44B 1.506(4)
C43B H43C 0.9900
C43B H43D 0.9900
C44B C49B 1.392(4)
C44B C45B 1.393(4)
C45B C46B 1.384(4)
C45B H45B 0.9500
C46B C47B 1.364(6)
C46B H46B 0.9500
C47B C48B 1.392(6)
C47B H47B 0.9500
C48B C49B 1.386(5)
C48B H48B 0.9500
C49B H49B 0.9500
N51B C51B 1.459(3)
N51B C55B 1.471(3)
C51B C53B 1.531(4)
C51B C52B 1.545(3)
C51B H51B 1.0000
C52B O52B 1.234(3)
C52B N61B 1.336(3)
C53B C54B 1.524(4)
C53B H53C 0.9900
C53B H53D 0.9900
C54B C55B 1.539(4)
C54B H54C 0.9900
C54B H54D 0.9900
C55B H55C 0.9900
C55B H55D 0.9900
N61B C61B 1.458(3)
N61B H61C 0.8800
C61B C62B 1.531(3)
C61B C63B 1.538(4)
C61B H61D 1.0000
C62B O62B 1.229(3)
C62B N71B 1.333(3)
C63B C64B 1.523(4)
C63B C65B 1.531(4)
C63B H63B 1.0000
C64B H64D 0.9800
C64B H64E 0.9800
C64B H64F 0.9800
C65B H65D 0.9800
C65B H65E 0.9800
C65B H65F 0.9800
N71B C71B 1.455(3)
N71B H71C 0.8800
C71B C72B 1.530(3)
C71B C73B 1.533(4)
C71B H71D 1.0000
C72B O72B 1.237(3)
C72B N81B 1.332(3)
C73B C74B 1.537(4)
C73B H73C 0.9900
C73B H73D 0.9900
C74B C75B 1.523(4)
C74B C76B 1.526(4)
C74B H74B 1.0000
C75B H75D 0.9800
C75B H75E 0.9800
C75B H75F 0.9800
C76B H76D 0.9800
C76B H76E 0.9800
C76B H76F 0.9800
N81B C81B 1.462(3)
N81B H81C 0.8800
C81B C83B 1.532(3)
C81B C82B 1.532(3)
C81B H81D 1.0000
C82B O82B 1.232(3)
C82B N91B 1.339(3)
C83B C84B 1.519(4)
C83B H83C 0.9900
C83B H83D 0.9900
C84B C85B 1.472(5)
C84B C86' 1.441(11)
C84B C85' 1.584(10)
C84B C86B 1.553(5)
C84B H84B 1.0000
C84B H84' 1.0000
C85Ba H85D 0.9800
C85Ba H85E 0.9800
C85Ba H85F 0.9800
C86Ba H86D 0.9800
C86Ba H86E 0.9800
C86Ba H86F 0.9800
C85'b H85G 0.9800
C85'b H85H 0.9800
C85'b H85I 0.9800
C86'b H86G 0.9800
C86'b H86H 0.9800
C86'b H86I 0.9800
N91B C91B 1.458(3)
N91B H91C 0.8800
C91B C92B 1.531(3)
C91B C93B 1.537(3)
C91B H91D 1.0000
C92B O92B 1.225(3)
C92B N01B 1.346(3)
C93B C94B 1.511(4)
C93B H93C 0.9900
C93B H93D 0.9900
C94B C99B 1.384(4)
C94B C95B 1.397(4)
C95B C96B 1.379(4)
C95B H95B 0.9500
C96B C97B 1.375(4)
C96B H96B 0.9500
C97B C98B 1.387(4)
C97B H97B 0.9500
C98B C99B 1.387(4)
C98B H98B 0.9500
C99B H99B 0.9500
N01B C01B 1.470(3)
N01B C05B 1.475(3)
C01B C02B 1.531(3)
C01B C03B 1.530(3)
C01B H01B 1.0000
C02B O02B 1.243(3)
C03B C04B 1.525(4)
C03B H03C 0.9900
C03B H03D 0.9900
C04B C05B 1.526(4)
C04B H04C 0.9900
C04B H04D 0.9900
C05B H05C 0.9900
C05B H05D 0.9900
N11C C02C 1.345(3)
N11C C11C 1.458(3)
N11C H11E 0.8800
C11C C12C 1.519(3)
C11C C13C 1.550(4)
C11C H11F 1.0000
C12C O12C 1.235(3)
C12C N21C 1.336(3)
C13C C14C 1.525(4)
C13C C15C 1.513(4)
C13C H13C 1.0000
C14C H14G 0.9800
C14C H14H 0.9800
C14C H14I 0.9800
C15C H15G 0.9800
C15C H15H 0.9800
C15C H15I 0.9800
N21C C21C 1.453(3)
N21C H21E 0.8800
C21C C22C 1.523(4)
C21C C23C 1.532(4)
C21C H21F 1.0000
C22C O22C 1.222(3)
C22C N31C 1.336(3)
C23C C24' 1.333(8)
C23C C24C 1.429(5)
C23C H23E 0.9900
C23C H23F 0.9900
C23C H23G 0.9900
C23C H23H 0.9900
C24Ca C25C 1.530(7)
C24Ca C26C 1.537(6)
C24Ca H24C 1.0000
C25Ca H25G 0.9800
C25Ca H25H 0.9800
C25Ca H25I 0.9800
C26Ca H26G 0.9800
C26Ca H26H 0.9800
C26Ca H26I 0.9800
C24'b C25' 1.514(12)
C24'b C26' 1.515(11)
C24'b H24' 1.0000
C25'b H25J 0.9800
C25'b H25K 0.9800
C25'b H25L 0.9800
C26'b H26J 0.9800
C26'b H26K 0.9800
C26'b H26L 0.9800
N31C C31C 1.457(3)
N31C H31E 0.8800
C31C C32C 1.532(3)
C31C C33C 1.527(4)
C31C H31F 1.0000
C32C O32C 1.234(3)
C32C N41C 1.334(3)
C33C C34C 1.520(4)
C33C H33E 0.9900
C33C H33F 0.9900
C34C C35C 1.494(5)
C34C C36C 1.527(5)
C34C H34C 1.0000
C35C H35G 0.9800
C35C H35H 0.9800
C35C H35I 0.9800
C36C H36G 0.9800
C36C H36H 0.9800
C36C H36I 0.9800
N41C C41C 1.464(3)
N41C H41E 0.8800
C41C C43C 1.537(4)
C41C C42C 1.533(3)
C41C H41F 1.0000
C42C O42C 1.227(3)
C42C N51C 1.342(3)
C43C C44C 1.511(4)
C43C H43E 0.9900
C43C H43F 0.9900
C44C C49C 1.397(4)
C44C C45C 1.393(4)
C45C C46C 1.384(5)
C45C H45C 0.9500
C46C C47C 1.380(6)
C46C H46C 0.9500
C47C C48C 1.385(6)
C47C H47C 0.9500
C48C C49C 1.386(5)
C48C H48C 0.9500
C49C H49C 0.9500
N51C C51C 1.464(3)
N51C C53C 1.486(3)
C51C C55C 1.527(4)
C51C C52C 1.527(4)
C51C H51C 1.0000
C52C O52C 1.239(3)
C52C N61C 1.336(3)
C53C C54C 1.525(4)
C53C H53E 0.9900
C53C H53F 0.9900
C54C C55C 1.524(4)
C54C H54E 0.9900
C54C H54F 0.9900
C55C H55E 0.9900
C55C H55F 0.9900
N61C C61C 1.457(3)
N61C H61E 0.8800
C61C C62C 1.530(3)
C61C C63C 1.535(4)
C61C H61F 1.0000
C62C O62C 1.234(3)
C62C N71C 1.333(3)
C63C C64C 1.526(4)
C63C C65C 1.521(4)
C63C H63C 1.0000
C64C H64G 0.9800
C64C H64H 0.9800
C64C H64I 0.9800
C65C H65G 0.9800
C65C H65H 0.9800
C65C H65I 0.9800
N71C C71C 1.459(3)
N71C H71E 0.8800
C71C C73C 1.523(4)
C71C C72C 1.528(4)
C71C H71F 1.0000
C72C O72C 1.226(3)
C72C N81C 1.342(3)
C73C C74C 1.535(4)
C73C H73E 0.9900
C73C H73F 0.9900
C74C C75C 1.521(5)
C74C C76C 1.528(4)
C74C H74C 1.0000
C75C H75G 0.9800
C75C H75H 0.9800
C75C H75I 0.9800
C76C H76G 0.9800
C76C H76H 0.9800
C76C H76I 0.9800
N81C C81C 1.461(4)
N81C H81E 0.8800
C81C C83C 1.522(4)
C81C C82C 1.524(4)
C81C H81F 1.0000
C82C O82C 1.225(4)
C82C N91C 1.348(3)
C83C C84C 1.534(5)
C83C H83E 0.9900
C83C H83F 0.9900
C84C C85C 1.500(6)
C84C C86C 1.509(6)
C84C H84C 1.0000
C85C H85J 0.9800
C85C H85K 0.9800
C85C H85L 0.9800
C86C H86J 0.9800
C86C H86K 0.9800
C86C H86L 0.9800
N91C C91C 1.456(3)
N91C H91E 0.8800
C91C C93C 1.535(4)
C91C C92C 1.534(4)
C91C H91F 1.0000
C92C O92C 1.223(3)
C92C N01C 1.352(4)
C93C C94C 1.514(4)
C93C H93E 0.9900
C93C H93F 0.9900
C94C C99C 1.390(5)
C94C C95C 1.379(4)
C95C C96C 1.391(5)
C95C H95C 0.9500
C96C C97C 1.365(6)
C96C H96C 0.9500
C97C C98C 1.378(7)
C97C H97C 0.9500
C98C C99C 1.389(5)
C98C H98C 0.9500
C99C H99C 0.9500
N01C C01C 1.466(3)
N01C C05C 1.480(3)
C01C C02C 1.530(4)
C01C C03C 1.526(4)
C01C H01C 1.0000
C02C O02C 1.226(3)
C03C C04C 1.519(4)
C03C H03E 0.9900
C03C H03F 0.9900
C04C C05C 1.516(4)
C04C H04E 0.9900
C04C H04F 0.9900
C05C H05E 0.9900
C05C H05F 0.9900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N11A H11A O82A . 0.88 2.18 3.014(3) 158
N31A H31A O62A . 0.88 2.12 2.983(3) 167
N61A H61A O32A . 0.88 2.16 3.009(3) 163
N81A H81A O12A . 0.88 1.93 2.806(3) 173
N11B H11C O82B . 0.88 2.19 2.997(3) 152
N31B H31C O62B . 0.88 1.94 2.808(3) 168
N61B H61C O32B . 0.88 2.08 2.905(3) 155
N81B H81C O12B . 0.88 1.96 2.829(3) 168
N11C H11E N01C . 0.88 2.35 2.774(3) 109
N31C H31E O62C . 0.88 2.02 2.878(3) 166
N61C H61E O32C . 0.88 2.13 2.960(3) 158
N81C H81E O12C . 0.88 2.09 2.922(3) 158
N21A H21A O52C 1_554 0.88 2.04 2.853(3) 154
N71A H71A O02B . 0.88 1.98 2.849(3) 170
N71B H71C O22C . 0.88 1.99 2.845(3) 163
N21C H21E O52B . 0.88 2.12 2.991(3) 168
O3W H32W O72C . 1.05 1.82 2.821(4) 158
N71C H71E O22A 1_556 0.88 2.04 2.871(3) 156
N41A H41A O3W 1_554 0.88 2.02 2.837(3) 155
N91A H91A O2W . 0.88 2.12 2.858(3) 141
N41B H41C O1D . 0.88 2.04 2.901(3) 168
N91B H91C O1W . 0.88 2.05 2.895(3) 160
O1D H1D O22B . 0.94 1.81 2.743(3) 174
O1E H1E O92A . 0.93 1.80 2.722(3) 170
O1F H1F O42A . 1.09 1.73 2.784(3) 160
O1G H1G O52A . 0.99 1.85 2.830(4) 174
O1W H11W O72B . 0.96 1.96 2.862(3) 156
O1W H12W O02C 1_565 0.84 2.04 2.854(3) 162
O2W H22W O72A . 0.99 1.84 2.793(3) 161
O2W H21W O1E . 0.96 1.86 2.818(3) 171
O3W H32W O72C . 1.05 1.82 2.821(4) 158
O3W H31W O1F 1_556 1.09 1.82 2.846(4) 155
O4W H42W O62A . 1.08 2.04 3.037(5) 153
O4W H41W O42A . 1.04 1.87 2.909(5) 171
O5W H51W O82C . 0.96 1.85 2.807(6) 175
O5W H52W O42C 1_445 0.91 2.05 2.963(7) 179
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
C02A N11A C11A C12A -97.6(3)
C02A N11A C11A C13A 143.2(2)
N11A C11A C12A O12A -47.7(3)
C13A C11A C12A O12A 71.3(3)
N11A C11A C12A N21A 134.9(2)
C13A C11A C12A N21A -106.0(3)
N11A C11A C13A C14A 172.6(3)
C12A C11A C13A C14A 51.1(3)
N11A C11A C13A C15A -65.3(3)
C12A C11A C13A C15A 173.1(3)
O12A C12A N21A C21A -10.5(4)
C11A C12A N21A C21A 166.8(2)
C12A N21A C21A C23A 150.8(2)
C12A N21A C21A C22A -88.8(3)
N21A C21A C22A O22A -58.1(3)
C23A C21A C22A O22A 62.1(3)
N21A C21A C22A N31A 120.4(2)
C23A C21A C22A N31A -119.5(2)
N21A C21A C23A C24A -65.1(3)
C22A C21A C23A C24A 176.1(2)
C21A C23A C24A C26A -66.2(3)
C21A C23A C24A C25A 170.6(2)
O22A C22A N31A C31A -2.1(4)
C21A C22A N31A C31A 179.4(2)
C22A N31A C31A C32A -130.1(2)
C22A N31A C31A C33A 109.8(3)
N31A C31A C32A O32A -63.8(3)
C33A C31A C32A O32A 57.2(3)
N31A C31A C32A N41A 115.4(2)
C33A C31A C32A N41A -123.6(2)
N31A C31A C33A C34A 174.7(2)
C32A C31A C33A C34A 56.7(3)
C31A C33A C34A C35A 56.6(3)
C31A C33A C34A C36A -177.9(3)
O32A C32A N41A C41A 6.6(4)
C31A C32A N41A C41A -172.6(2)
C32A N41A C41A C43A 174.4(2)
C32A N41A C41A C42A 53.9(3)
N41A C41A C42A O42A 49.0(3)
C43A C41A C42A O42A -70.6(3)
N41A C41A C42A N51A -130.8(2)
C43A C41A C42A N51A 109.5(3)
N41A C41A C43A C44A 173.4(2)
C42A C41A C43A C44A -68.5(3)
C41A C43A C44A C49A 84.2(3)
C41A C43A C44A C45A -90.6(3)
C49A C44A C45A C46A -0.4(4)
C43A C44A C45A C46A 174.5(3)
C44A C45A C46A C47A -1.1(5)
C45A C46A C47A C48A 1.8(5)
C46A C47A C48A C49A -0.8(5)
C45A C44A C49A C48A 1.3(4)
C43A C44A C49A C48A -173.6(3)
C47A C48A C49A C44A -0.7(5)
O42A C42A N51A C55A 173.2(2)
C41A C42A N51A C55A -6.9(4)
O42A C42A N51A C51A 2.4(4)
C41A C42A N51A C51A -177.7(2)
C42A N51A C51A C53A 144.6(2)
C55A N51A C51A C53A -27.4(3)
C42A N51A C51A C52A -96.1(3)
C55A N51A C51A C52A 91.8(3)
N51A C51A C52A O52A -171.0(3)
C53A C51A C52A O52A -56.6(4)
N51A C51A C52A N61A 7.3(4)
C53A C51A C52A N61A 121.7(3)
N51A C51A C53A C54A 39.0(3)
C52A C51A C53A C54A -83.0(3)
C51A C53A C54A C55A -37.3(3)
C42A N51A C55A C54A -167.3(2)
C51A N51A C55A C54A 4.3(3)
C53A C54A C55A N51A 20.7(3)
O52A C52A N61A C61A 0.7(4)
C51A C52A N61A C61A -177.6(2)
C52A N61A C61A C62A -112.0(3)
C52A N61A C61A C63A 122.0(3)
N61A C61A C62A O62A -11.2(3)
C63A C61A C62A O62A 115.1(3)
N61A C61A C62A N71A 167.0(2)
C63A C61A C62A N71A -66.8(3)
N61A C61A C63A C64A 56.4(3)
C62A C61A C63A C64A -69.2(3)
N61A C61A C63A C65A -69.1(3)
C62A C61A C63A C65A 165.3(2)
O62A C62A N71A C71A 0.5(4)
C61A C62A N71A C71A -177.6(2)
C62A N71A C71A C73A 119.2(3)
C62A N71A C71A C72A -120.8(2)
N71A C71A C72A O72A -64.1(3)
C73A C71A C72A O72A 54.6(3)
N71A C71A C72A N81A 113.5(2)
C73A C71A C72A N81A -127.7(2)
N71A C71A C73A C74A 176.6(2)
C72A C71A C73A C74A 59.0(3)
C71A C73A C74A C76A 58.3(3)
C71A C73A C74A C75A -177.7(3)
O72A C72A N81A C81A 4.9(4)
C71A C72A N81A C81A -172.6(2)
C72A N81A C81A C83A 116.4(3)
C72A N81A C81A C82A -122.9(2)
N81A C81A C82A O82A -74.6(3)
C83A C81A C82A O82A 46.9(3)
N81A C81A C82A N91A 104.3(2)
C83A C81A C82A N91A -134.2(2)
N81A C81A C83A C84A -52.7(3)
C82A C81A C83A C84A -171.6(2)
C81A C83A C84A C86A -178.7(3)
C81A C83A C84A C85A -55.5(3)
O82A C82A N91A C91A 8.7(4)
C81A C82A N91A C91A -170.2(2)
C82A N91A C91A C93A -173.9(2)
C82A N91A C91A C92A 65.8(3)
N91A C91A C92A O92A 49.9(3)
C93A C91A C92A O92A -68.5(3)
N91A C91A C92A N01A -126.0(2)
C93A C91A C92A N01A 115.5(3)
N91A C91A C93A C94A 175.8(2)
C92A C91A C93A C94A -67.1(3)
C91A C93A C94A C95A 116.1(3)
C91A C93A C94A C99A -66.8(3)
C99A C94A C95A C96A 0.9(5)
C93A C94A C95A C96A 178.1(3)
C94A C95A C96A C97A 0.1(6)
C95A C96A C97A C98A -0.7(6)
C96A C97A C98A C99A 0.4(5)
C97A C98A C99A C94A 0.5(4)
C95A C94A C99A C98A -1.2(4)
C93A C94A C99A C98A -178.4(2)
O92A C92A N01A C01A -0.4(4)
C91A C92A N01A C01A 175.5(2)
O92A C92A N01A C05A 170.9(3)
C91A C92A N01A C05A -13.2(4)
C92A N01A C01A C03A 145.7(2)
C05A N01A C01A C03A -26.9(3)
C92A N01A C01A C02A -96.1(3)
C05A N01A C01A C02A 91.3(3)
C11A N11A C02A O02A 5.4(4)
C11A N11A C02A C01A -171.3(2)
N01A C01A C02A O02A -172.1(2)
C03A C01A C02A O02A -59.1(3)
N01A C01A C02A N11A 4.7(3)
C03A C01A C02A N11A 117.7(3)
N01A C01A C03A C04A 39.2(3)
C02A C01A C03A C04A -80.8(3)
C01A C03A C04A C05A -38.0(3)
C92A N01A C05A C04A -168.4(3)
C01A N01A C05A C04A 3.6(3)
C03A C04A C05A N01A 21.5(3)
C02B N11B C11B C12B -89.6(3)
C02B N11B C11B C13B 147.5(2)
N11B C11B C12B O12B -64.8(3)
C13B C11B C12B O12B 56.5(3)
N11B C11B C12B N21B 114.9(2)
C13B C11B C12B N21B -123.9(2)
N11B C11B C13B C14B 170.6(2)
C12B C11B C13B C14B 50.4(3)
N11B C11B C13B C15B -66.1(3)
C12B C11B C13B C15B 173.66(19)
O12B C12B N21B C21B 1.8(4)
C11B C12B N21B C21B -177.8(2)
C12B N21B C21B C22B -104.4(3)
C12B N21B C21B C23B 134.4(2)
N21B C21B C22B O22B -65.7(3)
C23B C21B C22B O22B 54.7(3)
N21B C21B C22B N31B 113.5(2)
C23B C21B C22B N31B -126.0(2)
N21B C21B C23B C24B 179.9(2)
C22B C21B C23B C24B 60.3(3)
C21B C23B C24B C25B 62.8(3)
C21B C23B C24B C26B -173.5(2)
O22B C22B N31B C31B 0.8(4)
C21B C22B N31B C31B -178.4(2)
C22B N31B C31B C32B -115.2(2)
C22B N31B C31B C33B 123.6(2)
N31B C31B C32B O32B -81.8(3)
C33B C31B C32B O32B 40.0(3)
N31B C31B C32B N41B 97.1(2)
C33B C31B C32B N41B -141.1(2)
N31B C31B C33B C34B -56.0(3)
C32B C31B C33B C34B -175.4(2)
C31B C33B C34B C35B -53.3(3)
C31B C33B C34B C36B -176.1(2)
O32B C32B N41B C41B 1.9(3)
C31B C32B N41B C41B -177.0(2)
C32B N41B C41B C43B -171.4(2)
C32B N41B C41B C42B 65.5(3)
N41B C41B C42B O42B 54.6(3)
C43B C41B C42B O42B -66.9(3)
N41B C41B C42B N51B -123.6(2)
C43B C41B C42B N51B 114.9(2)
N41B C41B C43B C44B 76.0(3)
C42B C41B C43B C44B -162.9(2)
C41B C43B C44B C49B 100.0(3)
C41B C43B C44B C45B -77.7(3)
C49B C44B C45B C46B -2.1(4)
C43B C44B C45B C46B 175.6(3)
C44B C45B C46B C47B 0.6(5)
C45B C46B C47B C48B 1.9(5)
C46B C47B C48B C49B -2.9(5)
C47B C48B C49B C44B 1.4(5)
C45B C44B C49B C48B 1.1(4)
C43B C44B C49B C48B -176.6(3)
O42B C42B N51B C51B -2.8(4)
C41B C42B N51B C51B 175.3(2)
O42B C42B N51B C55B 176.6(2)
C41B C42B N51B C55B -5.2(3)
C42B N51B C51B C53B 149.1(2)
C55B N51B C51B C53B -30.4(2)
C42B N51B C51B C52B -93.8(3)
C55B N51B C51B C52B 86.7(3)
N51B C51B C52B O52B -166.4(2)
C53B C51B C52B O52B -53.2(3)
N51B C51B C52B N61B 11.7(3)
C53B C51B C52B N61B 124.9(2)
N51B C51B C53B C54B 40.2(2)
C52B C51B C53B C54B -80.1(2)
C51B C53B C54B C55B -35.8(2)
C42B N51B C55B C54B -171.5(2)
C51B N51B C55B C54B 8.0(3)
C53B C54B C55B N51B 17.9(3)
O52B C52B N61B C61B 2.4(4)
C51B C52B N61B C61B -175.7(2)
C52B N61B C61B C62B -109.8(3)
C52B N61B C61B C63B 129.6(2)
N61B C61B C62B O62B -61.7(3)
C63B C61B C62B O62B 60.5(3)
N61B C61B C62B N71B 119.2(2)
C63B C61B C62B N71B -118.6(2)
N61B C61B C63B C64B -53.7(3)
C62B C61B C63B C64B -174.2(2)
N61B C61B C63B C65B -176.5(2)
C62B C61B C63B C65B 62.9(3)
O62B C62B N71B C71B -2.2(4)
C61B C62B N71B C71B 176.8(2)
C62B N71B C71B C72B -101.7(3)
C62B N71B C71B C73B 137.8(2)
N71B C71B C72B O72B -58.7(3)
C73B C71B C72B O72B 63.0(3)
N71B C71B C72B N81B 121.3(2)
C73B C71B C72B N81B -117.0(2)
N71B C71B C73B C74B -173.5(2)
C72B C71B C73B C74B 66.2(3)
C71B C73B C74B C75B 76.5(3)
C71B C73B C74B C76B -158.8(2)
O72B C72B N81B C81B -0.8(4)
C71B C72B N81B C81B 179.2(2)
C72B N81B C81B C83B 121.5(2)
C72B N81B C81B C82B -118.4(2)
N81B C81B C82B O82B -87.2(3)
C83B C81B C82B O82B 32.6(3)
N81B C81B C82B N91B 89.7(2)
C83B C81B C82B N91B -150.5(2)
N81B C81B C83B C84B -61.1(3)
C82B C81B C83B C84B -179.4(2)
C81B C83B C84B C85Ba -55.3(4)
C81B C83B C84B C86'b 139.6(7)
C81B C83B C84B C85'b -94.7(5)
C81B C83B C84B C86Ba -179.8(3)
O82B C82B N91B C91B 9.2(3)
C81B C82B N91B C91B -167.7(2)
C82B N91B C91B C92B 56.0(3)
C82B N91B C91B C93B 174.4(2)
N91B C91B C92B O92B 46.8(3)
C93B C91B C92B O92B -70.9(3)
N91B C91B C92B N01B -132.7(2)
C93B C91B C92B N01B 109.6(2)
N91B C91B C93B C94B 178.9(2)
C92B C91B C93B C94B -63.6(3)
C91B C93B C94B C99B -96.2(3)
C91B C93B C94B C95B 80.8(3)
C99B C94B C95B C96B -0.2(4)
C93B C94B C95B C96B -177.2(2)
C94B C95B C96B C97B -0.2(4)
C95B C96B C97B C98B 0.6(4)
C96B C97B C98B C99B -0.7(5)
C97B C98B C99B C94B 0.4(5)
C95B C94B C99B C98B 0.1(4)
C93B C94B C99B C98B 177.1(3)
O92B C92B N01B C01B 3.3(3)
C91B C92B N01B C01B -177.2(2)
O92B C92B N01B C05B 174.0(2)
C91B C92B N01B C05B -6.5(4)
C92B N01B C01B C02B -83.8(3)
C05B N01B C01B C02B 104.2(2)
C92B N01B C01B C03B 156.5(2)
C05B N01B C01B C03B -15.6(3)
C11B N11B C02B O02B -0.7(4)
C11B N11B C02B C01B -178.6(2)
N01B C01B C02B O02B 179.2(2)
C03B C01B C02B O02B -66.0(3)
N01B C01B C02B N11B -2.8(3)
C03B C01B C02B N11B 112.0(3)
N01B C01B C03B C04B 32.8(2)
C02B C01B C03B C04B -88.0(2)
C01B C03B C04B C05B -38.5(2)
C92B N01B C05B C04B -179.2(2)
C01B N01B C05B C04B -8.1(3)
C03B C04B C05B N01B 28.6(2)
C02C N11C C11C C12C -137.9(2)
C02C N11C C11C C13C 100.1(3)
N11C C11C C12C O12C -22.0(3)
C13C C11C C12C O12C 101.4(3)
N11C C11C C12C N21C 160.4(2)
C13C C11C C12C N21C -76.2(3)
N11C C11C C13C C14C -64.9(3)
C12C C11C C13C C14C 173.4(2)
N11C C11C C13C C15C 59.9(3)
C12C C11C C13C C15C -61.7(3)
O12C C12C N21C C21C -0.9(4)
C11C C12C N21C C21C 176.7(2)
C12C N21C C21C C22C -117.2(3)
C12C N21C C21C C23C 123.2(3)
N21C C21C C22C O22C -56.9(3)
C23C C21C C22C O22C 60.5(3)
N21C C21C C22C N31C 121.6(2)
C23C C21C C22C N31C -121.0(3)
N21C C21C C23C C24'b -97.6(5)
C22C C21C C23C C24'b 145.0(5)
N21C C21C C23C C24Ca -173.2(3)
C22C C21C C23C C24Ca 69.4(4)
C21C C23C C24Ca C25Ca 63.2(5)
C21C C23C C24Ca C26Ca -173.0(4)
C21C C23C C24'b C25'b -59.1(11)
C21C C23C C24'b C26'b 168.2(6)
O22C C22C N31C C31C -3.8(4)
C21C C22C N31C C31C 177.7(2)
C22C N31C C31C C32C -113.9(3)
C22C N31C C31C C33C 124.3(3)
N31C C31C C32C O32C -71.0(3)
C33C C31C C32C O32C 51.7(3)
N31C C31C C32C N41C 106.5(2)
C33C C31C C32C N41C -130.7(3)
N31C C31C C33C C34C -95.9(3)
C32C C31C C33C C34C 145.6(3)
C31C C33C C34C C35C 59.9(4)
C31C C33C C34C C36C -173.1(3)
O32C C32C N41C C41C 9.2(4)
C31C C32C N41C C41C -168.3(2)
C32C N41C C41C C43C -179.6(2)
C32C N41C C41C C42C 59.5(3)
N41C C41C C42C O42C 46.5(3)
C43C C41C C42C O42C -75.0(3)
N41C C41C C42C N51C -133.1(2)
C43C C41C C42C N51C 105.5(3)
N41C C41C C43C C44C 174.0(2)
C42C C41C C43C C44C -67.0(3)
C41C C43C C44C C49C 90.4(3)
C41C C43C C44C C45C -83.7(3)
C49C C44C C45C C46C -1.7(4)
C43C C44C C45C C46C 172.5(3)
C44C C45C C46C C47C 0.1(5)
C45C C46C C47C C48C 1.3(5)
C46C C47C C48C C49C -0.9(5)
C45C C44C C49C C48C 2.1(4)
C43C C44C C49C C48C -172.1(3)
C47C C48C C49C C44C -0.8(5)
O42C C42C N51C C51C -0.4(4)
C41C C42C N51C C51C 179.1(2)
O42C C42C N51C C53C 174.1(3)
C41C C42C N51C C53C -6.4(4)
C42C N51C C51C C55C 153.2(2)
C53C N51C C51C C55C -22.2(3)
C42C N51C C51C C52C -87.7(3)
C53C N51C C51C C52C 97.0(2)
N51C C51C C52C O52C -176.6(2)
C55C C51C C52C O52C -62.2(3)
N51C C51C C52C N61C 0.7(3)
C55C C51C C52C N61C 115.1(3)
C42C N51C C53C C54C -177.3(3)
C51C N51C C53C C54C -2.4(3)
N51C C53C C54C C55C 26.3(3)
N51C C51C C55C C54C 37.5(3)
C52C C51C C55C C54C -82.9(3)
C53C C54C C55C C51C -39.8(3)
O52C C52C N61C C61C 4.4(4)
C51C C52C N61C C61C -172.8(2)
C52C N61C C61C C62C -90.1(3)
C52C N61C C61C C63C 148.8(2)
N61C C61C C62C O62C -63.8(3)
C63C C61C C62C O62C 59.4(3)
N61C C61C C62C N71C 117.6(2)
C63C C61C C62C N71C -119.3(2)
N61C C61C C63C C64C -53.6(3)
C62C C61C C63C C64C -175.8(2)
N61C C61C C63C C65C -175.6(2)
C62C C61C C63C C65C 62.2(3)
O62C C62C N71C C71C -6.5(4)
C61C C62C N71C C71C 172.2(2)
C62C N71C C71C C73C 152.5(2)
C62C N71C C71C C72C -85.5(3)
N71C C71C C72C O72C -68.7(3)
C73C C71C C72C O72C 52.5(3)
N71C C71C C72C N81C 110.2(2)
C73C C71C C72C N81C -128.6(2)
N71C C71C C73C C74C -178.3(2)
C72C C71C C73C C74C 62.4(3)
C71C C73C C74C C75C 62.7(3)
C71C C73C C74C C76C -175.1(3)
O72C C72C N81C C81C 1.4(4)
C71C C72C N81C C81C -177.4(2)
C72C N81C C81C C83C 143.0(3)
C72C N81C C81C C82C -93.4(3)
N81C C81C C82C O82C -177.4(3)
C83C C81C C82C O82C -53.8(4)
N81C C81C C82C N91C 2.5(4)
C83C C81C C82C N91C 126.1(3)
N81C C81C C83C C84C -65.9(3)
C82C C81C C83C C84C 168.6(2)
C81C C83C C84C C85C -67.7(4)
C81C C83C C84C C86C 170.3(3)
O82C C82C N91C C91C -5.7(5)
C81C C82C N91C C91C 174.4(2)
C82C N91C C91C C93C -106.7(3)
C82C N91C C91C C92C 131.7(3)
N91C C91C C92C O92C 87.0(3)
C93C C91C C92C O92C -34.1(3)
N91C C91C C92C N01C -86.8(3)
C93C C91C C92C N01C 152.1(2)
N91C C91C C93C C94C 69.3(3)
C92C C91C C93C C94C -173.7(2)
C91C C93C C94C C99C 94.4(3)
C91C C93C C94C C95C -82.6(3)
C99C C94C C95C C96C 1.2(5)
C93C C94C C95C C96C 178.2(3)
C94C C95C C96C C97C -0.1(5)
C95C C96C C97C C98C -0.7(5)
C96C C97C C98C C99C 0.3(6)
C95C C94C C99C C98C -1.5(5)
C93C C94C C99C C98C -178.6(3)
C97C C98C C99C C94C 0.8(6)
O92C C92C N01C C01C 7.0(4)
C91C C92C N01C C01C -179.2(2)
O92C C92C N01C C05C 171.4(3)
C91C C92C N01C C05C -14.8(4)
C92C N01C C01C C02C -88.9(3)
C05C N01C C01C C02C 104.9(3)
C92C N01C C01C C03C 151.6(2)
C05C N01C C01C C03C -14.6(3)
C11C N11C C02C O02C 2.1(4)
C11C N11C C02C C01C -175.1(2)
N01C C01C C02C O02C 174.7(2)
C03C C01C C02C O02C -70.2(3)
N01C C01C C02C N11C -7.9(3)
C03C C01C C02C N11C 107.2(3)
N01C C01C C03C C04C 33.4(3)
C02C C01C C03C C04C -89.6(3)
C01C C03C C04C C05C -40.5(3)
C92C N01C C05C C04C -175.6(2)
C01C N01C C05C C04C -10.1(3)
C03C C04C C05C N01C 30.9(3)
_cod_database_fobs_code 2021764