#------------------------------------------------------------------------------
#$Date: 2024-11-23 04:04:05 +0100 (Sat, 23 Nov 2024) $
#$Revision: 296083 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023320.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_2023320
loop_
_publ_author_name
'Gettings, Matthew'
'Zeller, Matthias'
'Piercey, Davin'
_publ_section_title
;
Crystal structure of the 1:1 cocrystal
5,5′-(triaz-1-ene-1,3-diyl)bis(3-nitro-1H-1,2,4-triazole)--triethylammonium
nitrate
;
_journal_coeditor_code EJ2009
_journal_issue 12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902401096X
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C6 H16 N +, N O3 -, C4 H3 N11 O4'
_chemical_formula_moiety 'C6 H16 N +, N O3 -, C4 H3 N11 O4'
_chemical_formula_sum 'C10 H19 N13 O7'
_chemical_formula_weight 433.38
_chemical_name_systematic
'5,5'-(Triaz-1-ene-1,3-diyl)bis(3-nitro-1H-1,2,4-triazole)--triethylammonium nitrate (1/1)'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 108.186(3)
_cell_angle_beta 99.785(3)
_cell_angle_gamma 91.272(3)
_cell_formula_units_Z 8
_cell_length_a 13.2412(6)
_cell_length_b 14.3856(6)
_cell_length_c 21.3601(11)
_cell_measurement_reflns_used 9990
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 28.0909
_cell_measurement_theta_min 2.4699
_cell_volume 3796.9(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2020)
;
_computing_data_collection
;
APEX3 v2019.11-0 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2020)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b),
ShelXle Rev1613 (H\"ubschle et al., 2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method 'omega and phi scans'
_diffrn_radiation_monochromator 'Triumph curved graphite crystal'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0776
_diffrn_reflns_av_unetI/netI 0.0862
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 58894
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.281
_diffrn_reflns_theta_min 2.063
_diffrn_source 'fine focus sealed tube X-ray source'
_diffrn_source_current '30 mA'
_diffrn_source_voltage '50 kV'
_exptl_absorpt_coefficient_mu 0.128
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6597
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.516
_exptl_crystal_description rod
_exptl_crystal_F_000 1808
_exptl_crystal_size_max 0.230
_exptl_crystal_size_mid 0.220
_exptl_crystal_size_min 0.200
_refine_diff_density_max 0.535
_refine_diff_density_min -0.313
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.060
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1363
_refine_ls_number_reflns 18504
_refine_ls_number_restraints 1250
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.1228
_refine_ls_R_factor_gt 0.0698
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+0.9597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1879
_refine_ls_wR_factor_ref 0.2224
_reflns_number_gt 10729
_reflns_number_total 18504
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ej2009.cif
_cod_data_source_block I
_cod_database_code 2023320
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.971
_shelx_estimated_absorpt_t_max 0.975
_shelx_hkl_file
;
-2 0 0 111.465 8.80336 2
-2 0 0 102.451 10.1973 1
2 0 0 93.8930 10.0598 1
2 0 0 114.637 8.79468 2
-3 0 0 16.9293 1.97733 2
-3 0 0 9.55541 4.28850 1
3 0 0 21.2262 1.98732 2
3 0 0 8.33114 4.50763 1
-5 0 0 7.72375 1.41846 2
-5 0 0 -2.5659 6.09275 1
5 0 0 -4.9999 5.14321 1
5 0 0 7.07647 1.33478 2
-6 0 0 0.94331 6.14719 1
-6 0 0 11.9496 1.68112 2
-6 0 0 3.70263 2.43225 3
6 0 0 10.2300 6.18467 1
6 0 0 6.73041 1.59821 2
-7 0 0 20.5033 2.62150 2
-7 0 0 24.6025 3.88488 3
-7 0 0 36.3079 8.73147 1
7 0 0 32.5025 8.10814 1
7 0 0 28.0869 3.23027 2
-8 0 0 708.394 56.2773 2
-8 0 0 743.214 61.0625 1
-8 0 0 640.191 56.5076 3
8 0 0 720.615 60.4484 1
8 0 0 668.186 56.0997 2
-9 0 0 -8.8045 8.03258 1
-9 0 0 4.79733 3.47646 3
-9 0 0 3.01706 1.86083 2
9 0 0 -10.466 6.25777 1
9 0 0 0.92182 1.92841 2
-10 0 0 102.967 17.4820 1
-10 0 0 118.510 11.0978 3
-10 0 0 108.039 10.0174 2
10 0 0 112.319 17.8602 1
10 0 0 120.054 10.0354 2
-11 0 0 -3.9701 9.18572 1
-11 0 0 -2.4166 4.21250 3
-11 0 0 0.67191 2.05680 2
11 0 0 -1.1818 1.99802 2
11 0 0 7.25866 8.64260 1
-12 0 0 6.61213 4.54302 3
-12 0 0 23.3590 12.4886 1
-12 0 0 18.3230 2.94907 2
12 0 0 21.8186 10.7275 1
12 0 0 15.8876 2.84581 2
-13 0 0 2.05291 2.46080 2
-13 0 0 4.55601 4.97546 3
-13 0 0 -3.3337 10.7632 1
13 0 0 -0.9213 9.78319 1
13 0 0 -0.1151 2.46311 2
-14 0 0 132.641 14.0389 3
-14 0 0 114.613 13.5147 2
-14 0 0 186.504 25.1511 1
14 0 0 140.194 22.1774 1
14 0 0 136.257 12.0886 2
-15 0 0 -12.810 11.3146 1
-15 0 0 0.91681 5.69939 3
15 0 0 1.88840 2.61309 2
15 0 0 13.5993 12.5047 1
-16 0 0 13.2225 6.73069 3
-16 0 0 17.5918 14.2869 1
16 0 0 13.6827 13.2575 1
16 0 0 20.2750 3.42595 2
-17 0 0 -1.1126 6.02255 3
-17 0 0 -22.474 13.7348 1
17 0 0 1.05909 2.93085 2
17 0 0 -19.236 11.9908 1
17 -1 0 -1.3670 2.63269 2
-17 1 0 3.33414 6.13456 3
-17 1 0 11.3742 15.7634 1
16 -1 0 1.40386 2.90007 2
-16 1 0 -2.3712 5.82432 3
-16 1 0 -3.2085 14.0034 1
15 -1 0 -9.5264 9.50819 1
15 -1 0 0.90930 2.73397 2
-15 1 0 1.93552 5.90570 3
-15 1 0 1.09939 13.8135 1
14 -1 0 19.2972 3.21516 2
14 -1 0 13.1535 11.5353 1
-14 1 0 12.7189 14.0174 1
-14 1 0 22.1884 5.75752 3
-14 1 0 15.9116 4.60242 2
13 -1 0 74.0633 16.5296 1
13 -1 0 92.6079 8.51717 2
-13 1 0 82.8837 8.56441 2
-13 1 0 108.626 19.3842 1
-13 1 0 90.3433 10.7158 3
12 -1 0 16.4810 10.1374 1
12 -1 0 14.3691 2.63746 2
-12 1 0 13.1979 2.68977 2
-12 1 0 -7.4634 10.3945 1
-12 1 0 9.04558 4.62617 3
11 -1 0 4.66891 2.10899 2
11 -1 0 -4.6279 9.10901 1
-11 1 0 10.5845 2.44083 2
-11 1 0 6.70551 4.03014 3
-11 1 0 5.76557 10.3857 1
10 -1 0 53.8218 5.64859 2
10 -1 0 64.0463 11.8207 1
-10 1 0 49.6176 12.0248 1
-10 1 0 58.3722 5.69285 2
-10 1 0 53.6957 7.25858 3
9 -1 0 91.6513 14.1504 1
9 -1 0 86.1015 7.80459 2
-9 1 0 69.0619 13.1568 1
-9 1 0 90.4727 7.85067 2
-9 1 0 88.8930 8.79493 3
8 -1 0 6.93761 1.80339 2
8 -1 0 9.27798 7.08793 1
-8 1 0 9.75556 2.24311 2
-8 1 0 14.5218 3.27458 3
-8 1 0 25.3855 8.28079 1
7 -1 0 38.2842 3.93818 2
7 -1 0 27.0143 8.03221 1
-7 1 0 40.7579 5.08733 3
-7 1 0 28.9502 8.98438 1
-7 1 0 37.0298 3.99665 2
6 -1 0 584.542 49.4371 2
6 -1 0 620.456 52.4526 1
-6 1 0 608.387 49.4497 2
-6 1 0 633.554 52.7679 1
5 -1 0 9.30343 1.50308 2
5 -1 0 13.2973 6.50594 1
-5 1 0 11.8006 5.55768 1
-5 1 0 13.0601 1.60026 2
4 -1 0 1788.39 136.033 2
-4 1 0 1502.24 137.681 1
-4 1 0 1746.39 136.029 2
3 -1 0 425.573 42.7954 1
3 -1 0 575.132 41.6267 2
-3 1 0 556.263 41.6239 2
-3 1 0 482.408 43.1087 1
2 -1 0 7.30119 2.46666 1
2 -1 0 11.6705 1.29447 2
-2 1 0 12.3069 1.34283 2
-2 1 0 6.91143 2.78981 1
-1 1 0 1.87777 0.39390 2
-1 -1 0 3.91251 0.46200 2
-1 -1 0 0.96113 1.56265 1
1 1 0 10.1043 2.24329 1
1 1 0 -0.4265 0.35589 2
-2 -1 0 -0.2939 2.88549 1
-2 -1 0 2.09987 0.79327 2
-2 -1 0 3.93836 1.08309 3
2 1 0 5.26656 3.34561 1
-3 -1 0 81.2131 6.51718 3
-3 -1 0 56.2545 9.26445 1
-3 -1 0 73.1792 6.30753 2
3 1 0 62.7945 9.79664 1
3 1 0 78.3642 6.29227 2
-4 -1 0 1097.19 87.3530 3
-4 -1 0 1104.64 87.1851 2
-4 -1 0 1002.44 89.4729 1
4 1 0 1041.62 89.3473 1
4 1 0 1128.82 87.1824 2
-5 -1 0 60.3160 5.99284 3
-5 -1 0 62.7975 5.49951 2
-5 -1 0 50.1179 9.40239 1
5 1 0 65.2990 5.48821 2
5 1 0 52.8812 10.7433 1
-6 -1 0 1226.19 103.838 1
-6 -1 0 1331.52 100.662 3
-6 -1 0 1218.18 100.353 2
6 1 0 1118.42 103.749 1
6 1 0 1284.86 100.359 2
-7 -1 0 113.625 10.0422 3
-7 -1 0 109.701 9.42011 2
-7 -1 0 98.2206 15.0681 1
7 1 0 111.599 9.40659 2
7 1 0 102.928 14.9448 1
-8 -1 0 2.40614 7.43384 1
-8 -1 0 7.86619 3.11610 3
-8 -1 0 11.0594 1.92476 2
8 1 0 11.0576 1.88496 2
8 1 0 9.71301 7.85257 1
-9 -1 0 41.6512 10.8913 1
-9 -1 0 47.8062 4.92235 2
-9 -1 0 42.1735 6.17241 3
9 1 0 48.9592 10.9264 1
9 1 0 44.9754 4.87939 2
-10 -1 0 5.75271 3.59155 3
-10 -1 0 7.01731 2.01892 2
-10 -1 0 5.86593 8.96744 1
10 1 0 -4.6220 8.71256 1
10 1 0 6.61488 2.07003 2
-11 -1 0 14.9248 10.2461 1
-11 -1 0 1.28037 3.79890 3
-11 -1 0 1.18218 2.09409 2
11 1 0 -2.2272 2.01611 2
11 1 0 -4.2340 9.33178 1
-12 -1 0 6.91763 4.68524 3
-12 -1 0 7.77333 10.7690 1
-12 -1 0 2.80729 2.52817 2
12 1 0 0.58763 2.25184 2
12 1 0 -0.2379 10.0102 1
-13 -1 0 9.62060 4.82960 3
-13 -1 0 6.54180 2.55849 2
-13 -1 0 -16.994 9.97803 1
13 1 0 12.7067 11.7119 1
13 1 0 13.8078 2.81160 2
-14 -1 0 183.755 16.9726 3
-14 -1 0 130.053 24.4626 1
14 1 0 170.671 14.9839 2
14 1 0 187.343 25.2495 1
-15 -1 0 28.6270 15.4045 1
-15 -1 0 -1.3232 5.33473 3
15 1 0 0.96849 11.2898 1
15 1 0 -2.3937 2.79711 2
-16 -1 0 18.6328 7.12478 3
-16 -1 0 28.4505 14.6795 1
16 1 0 25.7861 13.6106 1
16 1 0 13.8175 3.62610 2
-17 -1 0 -1.0403 6.09943 3
-17 -1 0 23.7174 14.5644 1
17 1 0 40.7761 14.4136 1
17 1 0 0.95977 3.12694 2
17 -2 0 9.66398 3.25238 2
-17 2 0 35.3776 29.9761 1
-17 2 0 8.84875 6.44289 3
16 -2 0 5.91417 2.93264 2
-16 2 0 -0.2960 6.36845 3
-16 2 0 18.0709 13.7487 1
15 -2 0 -2.4990 2.73495 2
-15 2 0 -0.0547 5.70771 3
-15 2 0 -9.7528 11.3029 1
14 -2 0 49.0667 6.34058 2
-14 2 0 62.6716 9.09655 3
-14 2 0 61.8919 16.2086 1
13 -2 0 8.31748 2.37876 2
13 -2 0 -0.3179 10.2479 1
-13 2 0 3.34966 2.55926 2
-13 2 0 -14.819 8.56813 1
-13 2 0 2.62929 5.17839 3
12 -2 0 82.9541 8.20211 2
12 -2 0 65.7727 22.4098 1
-12 2 0 106.423 17.7350 1
-12 2 0 87.5925 8.30880 2
-12 2 0 89.4141 10.1350 3
11 -2 0 26.3549 10.1468 1
11 -2 0 20.2297 2.81328 2
-11 2 0 22.1895 4.74226 3
-11 2 0 18.8530 10.4274 1
-11 2 0 18.2254 2.99461 2
10 -2 0 3.34540 1.97860 2
10 -2 0 -4.5720 7.70191 1
-10 2 0 5.39049 8.83604 1
-10 2 0 4.36084 2.01899 2
-10 2 0 -3.1132 3.62160 3
9 -2 0 206.827 21.8506 1
9 -2 0 206.084 16.9254 2
-9 2 0 200.570 16.9276 2
-9 2 0 186.541 17.6263 3
-9 2 0 241.641 23.1030 1
8 -2 0 -0.1361 6.52102 1
8 -2 0 10.1654 1.87829 2
-8 2 0 10.9801 2.05150 2
-8 2 0 13.7874 3.22544 3
-8 2 0 4.64225 6.67978 1
7 -2 0 114.604 15.5001 1
7 -2 0 131.889 10.9884 2
-7 2 0 137.294 11.0011 2
-7 2 0 121.255 15.4147 1
6 -2 0 641.790 54.5835 2
6 -2 0 666.822 57.2241 1
-6 2 0 706.655 57.6708 1
-6 2 0 683.615 54.5931 2
5 -2 0 138.853 17.9786 1
5 -2 0 230.900 15.9580 2
-5 2 0 150.919 18.9163 1
-5 2 0 217.076 15.9468 2
-4 2 0 2289.39 187.757 1
3 -2 0 489.287 38.2052 2
-3 2 0 490.205 38.1982 2
-3 2 0 428.022 39.4594 1
1 -2 0 56.1947 5.83622 2
1 -2 0 60.9791 6.50111 1
-1 2 0 78.7313 5.87496 2
-1 2 0 93.4253 6.95152 1
0 2 0 4806.18 388.804 1
1 2 0 3161.32 256.333 1
-2 -2 0 28.1956 2.69991 3
-2 -2 0 22.7568 5.07310 1
-2 -2 0 23.3126 2.64219 2
2 2 0 24.6743 2.63182 2
2 2 0 17.0751 4.85762 1
-4 -2 0 2536.14 199.368 1
4 2 0 2335.02 199.156 1
-5 -2 0 693.702 56.9811 3
-5 -2 0 770.207 60.4657 1
-5 -2 0 692.381 56.7794 2
5 2 0 677.693 56.7634 2
5 2 0 681.634 60.2856 1
-6 -2 0 374.173 29.6380 2
-6 -2 0 365.694 36.1542 1
-6 -2 0 364.009 29.9279 3
6 2 0 340.626 35.2457 1
6 2 0 361.052 29.6117 2
-7 -2 0 381.394 30.9480 2
-7 -2 0 369.938 35.7859 1
-7 -2 0 379.206 31.3168 3
7 2 0 369.123 30.9158 2
7 2 0 399.609 35.5830 1
-8 -2 0 700.376 58.8047 1
-8 -2 0 675.778 53.7966 3
-8 -2 0 641.867 53.3761 2
8 2 0 623.742 57.9282 1
8 2 0 647.125 53.3582 2
-9 -2 0 373.204 29.9737 3
-9 -2 0 351.916 29.3804 2
-9 -2 0 358.251 35.6877 1
9 2 0 355.980 29.3915 2
9 2 0 344.204 35.2143 1
-10 -2 0 1.59621 9.23418 1
-10 -2 0 2.78913 3.43488 3
-10 -2 0 -1.8827 2.04889 2
10 2 0 4.05318 2.13442 2
10 2 0 2.16417 9.11240 1
-11 -2 0 227.613 18.8420 3
-11 -2 0 226.273 26.7850 1
-11 -2 0 199.837 17.8617 2
11 2 0 206.381 17.8208 2
11 2 0 207.141 25.5578 1
-12 -2 0 33.5853 5.77310 3
-12 -2 0 9.52824 11.6715 1
-12 -2 0 33.3908 3.83119 2
12 2 0 31.0361 12.8933 1
12 2 0 24.8278 3.51921 2
-13 -2 0 16.9624 3.27577 2
-13 -2 0 26.0381 12.9304 1
-13 -2 0 14.2631 5.25073 3
13 2 0 21.7131 3.33964 2
-14 -2 0 11.6352 24.0022 1
-14 -2 0 -2.6605 4.83074 3
14 2 0 2.39503 2.76727 2
14 2 0 -10.120 11.3382 1
-15 -2 0 13.7006 13.5586 1
-15 -2 0 21.5965 6.63529 3
15 2 0 18.2582 13.3741 1
15 2 0 16.2341 3.34368 2
-16 -2 0 6.25372 5.78744 3
-16 -2 0 -9.2157 14.6101 1
16 2 0 -1.1185 3.11075 2
16 2 0 7.61233 14.5360 1
-17 -2 0 55.3216 18.5445 1
-17 -2 0 32.9307 7.99091 3
17 2 0 38.4528 16.6795 1
17 2 0 23.4839 4.26394 2
17 -3 0 -0.3134 3.02178 2
-17 3 0 3.46662 6.72898 3
-17 3 0 25.6895 16.1071 1
16 -3 0 -1.6623 2.85715 2
-16 3 0 1.10979 6.31887 3
-16 3 0 -0.7956 12.2251 1
15 -3 0 -1.3512 2.53694 2
-15 3 0 12.4139 11.9144 1
-15 3 0 -3.9543 5.12779 3
14 -3 0 10.0407 2.77947 2
-14 3 0 9.68951 5.41977 3
-14 3 0 17.4738 12.9601 1
13 -3 0 84.0185 7.68245 2
-13 3 0 81.6828 10.5172 3
-13 3 0 74.5231 15.6122 1
-13 3 0 65.0833 7.66678 2
12 -3 0 4.67352 2.31224 2
-12 3 0 0.63757 4.42056 3
-12 3 0 16.4420 13.2096 1
-12 3 0 4.20977 2.37403 2
11 -3 0 0.73946 1.93703 2
-11 3 0 2.12781 8.55606 1
-11 3 0 -2.4417 2.09715 2
-11 3 0 0.13083 4.09244 3
10 -3 0 8.03385 2.06912 2
-10 3 0 14.2030 2.24941 2
-10 3 0 14.6457 8.94160 1
-10 3 0 5.08490 4.10419 3
9 -3 0 11.6899 2.10846 2
-9 3 0 6.98657 7.32128 1
-9 3 0 15.7553 3.65662 3
-9 3 0 11.5602 2.12456 2
8 -3 0 34.0199 3.47657 2
-8 3 0 21.0643 2.74176 2
-8 3 0 24.1130 8.22880 1
7 -3 0 142.845 11.8988 2
-7 3 0 150.246 16.1663 1
-7 3 0 136.189 11.8664 2
6 -3 0 3.74751 1.52692 2
-6 3 0 2.10247 1.39629 2
-6 3 0 -1.8235 5.74847 1
5 -3 0 276.502 23.0352 2
-5 3 0 283.341 23.0195 2
-5 3 0 287.229 25.5099 1
4 -3 0 591.823 47.0551 2
-4 3 0 525.664 48.6739 1
-4 3 0 614.822 47.0471 2
3 -3 0 13.6517 1.67482 2
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-6 -1 27 1.91624 13.0676 1
5 1 -27 -4.8951 12.4081 1
5 1 -27 4.30956 2.31402 2
-5 -1 27 -0.1589 1.76632 2
-5 -1 27 -7.3763 14.6413 1
4 1 -27 0.82594 2.16704 2
4 1 -27 7.01326 14.7664 1
-4 -1 27 -4.5999 12.3994 1
-4 -1 27 0.31278 1.60265 2
3 1 -27 14.8191 12.7870 1
-3 -1 27 30.8758 14.2783 1
-2 -1 27 8.02732 13.8007 1
1 1 -27 -5.7682 16.0226 1
-1 -1 27 -12.511 10.6898 1
0 1 -27 -4.9512 14.4102 1
4 0 -27 -0.8122 2.09580 2
4 0 -27 10.4059 13.9435 1
-4 0 27 0.94560 1.61489 2
-4 0 27 2.49544 14.9633 1
3 0 -27 -7.0267 13.1924 1
-3 0 27 1.13263 1.63234 2
-3 0 27 -18.587 14.0312 1
2 0 -27 39.4242 26.8553 1
-2 0 27 18.4088 13.3959 1
-3 -9 28 5.67527 8.01180 1
2 9 -28 1.71391 1.26915 2
2 9 -28 -0.7003 1.12943 2
-2 -9 28 9.52835 8.35514 1
5 8 -28 2.90625 2.25214 2
-5 -8 28 17.1251 10.4948 1
4 8 -28 9.29266 2.10607 2
-4 -8 28 1.82019 8.69579 1
3 8 -28 3.71993 1.60160 2
-3 -8 28 4.77055 9.22808 1
-2 -8 28 19.8948 10.0596 1
-1 -8 28 -2.6167 8.29412 1
5 7 -28 1.20947 2.00854 2
-5 -7 28 24.6266 10.8745 1
-4 -7 28 -6.3622 9.11175 1
3 7 -28 -0.6413 1.37304 2
-3 -7 28 7.14519 9.57875 1
6 6 -28 4.81847 2.35375 2
-6 -6 28 -1.0483 10.2178 1
5 6 -28 3.23659 2.03627 2
-5 -6 28 1.54284 1.85423 2
-5 -6 28 -7.5725 10.4842 1
3 6 -28 14.6901 1.93131 2
6 5 -28 6.06537 15.2171 1
6 5 -28 4.14113 2.29674 2
-6 -5 28 -12.866 7.65126 1
5 5 -28 -19.233 14.1955 1
5 5 -28 0.57711 2.01301 2
-5 -5 28 1.00853 1.81771 2
4 5 -28 14.1321 14.1955 1
-4 -5 28 3.48126 1.66061 2
3 5 -28 0.28689 16.5344 1
3 5 -28 6.04420 1.47580 2
5 4 -28 -8.9817 11.9200 1
5 4 -28 -2.5270 1.88379 2
-5 -4 28 0.88909 1.76416 2
4 4 -28 12.3494 14.2729 1
-4 -4 28 0.16933 1.56793 2
3 4 -28 3.61644 1.35856 2
2 4 -28 15.7021 16.3752 1
4 3 -28 9.01964 12.9145 1
-4 -3 28 5.39899 1.70317 2
3 3 -28 8.40166 14.1912 1
2 3 -28 22.6040 13.9560 1
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7457
_exptl_absorpt_correction_T_min 0.6597
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71095 13.246 14.387 21.362 108.034 99.752 91.483
)
;
_shelx_hkl_checksum 19643
_shelx_res_file
;
TITL 100mg_ANTA_Br2CH2_0m_a.res in P-1
100mg_ANTA_Br2CH2_mo_0m.res
created by SHELXL-2019/3 at 14:08:08 on 07-Mar-2024
REM Old TITL 100mg_ANTA_Br2CH2_0m in P-1
REM SHELXT solution in P-1
REM R1 0.235, Rweak 0.012, Alpha 0.077, Orientation as input
REM Formula found by SHELXT: C75 N21 O21
CELL 0.71073 13.2412 14.3856 21.3601 108.186 99.785 91.272
ZERR 8.000 0.0006 0.0006 0.0011 0.003 0.003 0.003
LATT 1
SFAC C H N O
UNIT 80 152 104 56
TEMP -123.150
SIZE 0.20 0.22 0.23
OMIT 1 0 1
OMIT 0 0 2
OMIT -1 0 1
L.S. 10
BOND $H
ACTA
CONF
HTAB
EQIV $1 -x, -y+2, -z+1
HTAB_2 N1_1 N4_$1
HTAB_2 N1_1 O1_$1
HTAB N5_1 O5_1
HTAB N9_1 O5_1
HTAB N13_1 N12_1
HTAB N13_1 O6_1
HTAB N13_1 O7_1
EQIV $2 -x+1, -y+1, -z
HTAB_4 C6_1 N8_$2
HTAB_4 C7_1 O4_$2
EQIV $3 -x+1, -y+1, -z+1
HTAB_2 C8_1 O6_$3
HTAB_2 C9_1 O6_$3
HTAB_4 N13B_1 N8_$2
EQIV $4 x, y-1, z
HTAB_3 C5B_1 O2_$4
HTAB_2 C5B_1 N10_$3
HTAB C7B_1 O6_1
HTAB_2 C8B_1 O4_$3
HTAB_2 C9B_1 O2_$4
HTAB_3 C10B_1 O2_$4
HTAB N13C_1 O6_1
HTAB N13C_1 O7_1
HTAB_2 C5C_1 O2_$4
HTAB_4 C6C_1 N8_$2
HTAB C6C_1 O7_1
HTAB_4 C7C_1 O4_$2
HTAB_2 C9C_1 O6_$3
HTAB_1 N1_2 N4_$1
HTAB_1 N1_2 O1_$1
HTAB N5_2 O5_2
HTAB N9_2 O5_2
HTAB N13_2 N12_2
HTAB N13_2 O6_2
HTAB N13_2 O7_2
HTAB C5_2 O2_1
HTAB_1 C9_2 O6_$3
EQIV $5 -x+1, -y+2, -z
HTAB_4 N1_3 N4_$5
HTAB_4 N1_3 O2_$5
HTAB N5_3 N12_3
HTAB N5_3 O5_3
HTAB N9_3 O5_3
HTAB N13_3 N12_3
HTAB N13_3 O6_3
HTAB N13_3 O7_3
HTAB_2 C5_3 O1_$4
EQIV $6 -x, -y+1, -z+1
HTAB_1 C7_3 O3_$6
EQIV $7 -x, -y+1, -z
HTAB_4 C9_3 O6_$7
HTAB_2 C9_3 O3_$6
HTAB C10_3 O6_3
HTAB_3 N1_4 N4_$5
HTAB_3 N1_4 O2_$5
HTAB N5_4 O5_4
HTAB N9_4 O5_4
HTAB N13_4 N12_4
HTAB N13_4 O6_4
HTAB N13_4 O7_4
HTAB_3 C6_4 N10_$7
HTAB_1 C7_4 O3_$6
HTAB_3 C7_4 N10_$7
HTAB C9_4 O1_3
HTAB C9_4 O7_4
HTAB C10_4 O1_1
HTAB C10_4 N6_2
HTAB_3 N13B_4 N10_$7
HTAB_2 C5B_4 N8_$1
HTAB C5B_4 O1_1
HTAB C7B_4 O7_4
HTAB_2 C7B_4 O3_$1
HTAB C9B_4 N12_4
HTAB C9B_4 O6_4
HTAB C9B_4 O7_4
HTAB_3 C9B_4 O6_$7
HTAB N13C_4 N12_4
HTAB N13C_4 O6_4
HTAB N13C_4 O7_4
HTAB_3 C7C_4 O6_$7
HTAB C8C_4 O6_4
HTAB C10C_4 O2_2
HTAB C10C_4 O1_3
LIST 4
FMAP 2
PLAN 20
MPLA_1 15 N1 > O4
MPLA_1 4 N12 > O7
MPLA_2 15 N1 > O4
MPLA_2 4 N12 > O7
MPLA_3 15 N1 > O4
MPLA_3 4 N12 > O7
MPLA_4 15 N1 > O4
MPLA_4 4 N12 > O7
SIMU_1 0.01 N13 > C10C
SIMU_4 0.01 N13 > C10C
SUMP 1.0 0 1.0 2 1.0 4 1.0 5
SUMP 1.0 0 1.0 3 1.0 6 1.0 7
SHEL 99 0.75
WGHT 0.105400 0.959700
FVAR 0.51834 0.37442 0.49893 0.30714 0.31842 0.37745 0.12362
RESI 1
N1 3 0.065913 0.630877 0.538590 11.00000 0.03463 0.03533 =
0.03637 0.00711 0.00986 0.01165
AFIX 43
H1 2 0.020391 0.667591 0.557855 11.00000 -1.20000
AFIX 0
N2 3 0.105353 0.559355 0.560003 11.00000 0.03059 0.03308 =
0.03328 0.00410 0.00537 0.00538
N3 3 0.070981 0.548584 0.609623 11.00000 0.03463 0.03437 =
0.03647 0.00606 0.00550 0.01004
N4 3 0.066798 0.704920 0.452485 11.00000 0.02757 0.04476 =
0.03824 0.01046 0.00606 0.01035
N5 3 0.173974 0.591963 0.456510 11.00000 0.02872 0.04785 =
0.04151 0.01403 0.00919 0.01314
AFIX 43
H5 2 0.206643 0.547480 0.470543 11.00000 -1.20000
AFIX 0
N6 3 0.189703 0.618756 0.403420 11.00000 0.03296 0.05748 =
0.04357 0.01820 0.01162 0.01498
N7 3 0.109833 0.732418 0.353228 11.00000 0.03987 0.07319 =
0.05257 0.02994 0.01829 0.02405
N8 3 0.096713 0.443562 0.677800 11.00000 0.03503 0.03829 =
0.03470 0.00672 0.00918 0.00991
N9 3 0.182598 0.411888 0.595036 11.00000 0.03737 0.03598 =
0.03849 0.00950 0.01405 0.01316
AFIX 43
H9 2 0.205819 0.417354 0.560007 11.00000 -1.20000
AFIX 0
N10 3 0.207283 0.343207 0.624693 11.00000 0.03816 0.04009 =
0.04601 0.01171 0.01351 0.01252
N11 3 0.160770 0.312061 0.720195 11.00000 0.04262 0.04268 =
0.04264 0.01268 0.00882 0.00796
C1 1 0.100777 0.643744 0.484512 11.00000 0.02499 0.03458 =
0.03694 0.00445 0.00383 0.00495
C2 1 0.124412 0.685200 0.404314 11.00000 0.02674 0.05263 =
0.04054 0.01658 0.00698 0.01048
C3 1 0.116890 0.470996 0.627187 11.00000 0.03099 0.03246 =
0.03320 0.00259 0.00709 0.00764
C4 1 0.154240 0.367333 0.673338 11.00000 0.03442 0.03532 =
0.03692 0.00621 0.00740 0.00757
O1 4 0.042173 0.788856 0.355171 11.00000 0.05467 0.08517 =
0.05893 0.03857 0.02353 0.03946
O2 4 0.164312 0.713183 0.311315 11.00000 0.07817 0.12600 =
0.08559 0.06995 0.05647 0.06313
O3 4 0.125336 0.346612 0.770890 11.00000 0.09252 0.05905 =
0.05199 0.02314 0.03537 0.02289
O4 4 0.201390 0.234584 0.705952 11.00000 0.05158 0.04692 =
0.05845 0.02143 0.00735 0.01624
N12 3 0.293050 0.371929 0.447771 11.00000 0.05221 0.03884 =
0.05040 0.00358 0.02411 0.00127
O5 4 0.264250 0.440688 0.491255 11.00000 0.06522 0.05718 =
0.05384 0.02129 0.03172 0.03491
O6 4 0.309634 0.293868 0.458133 11.00000 0.08043 0.04065 =
0.09789 0.01046 0.03654 0.01405
O7 4 0.304383 0.384156 0.395310 11.00000 0.20046 0.09211 =
0.06879 0.01127 0.08163 -0.00155
PART 1 31
N13 3 0.438564 0.196250 0.350610 31.00000 0.03461 0.04466 =
0.03379 0.01163 0.01335 0.01015
AFIX 13
H13 2 0.393260 0.249286 0.368090 31.00000 -1.20000
AFIX 0
C5 1 0.379390 0.129542 0.283604 31.00000 0.04860 0.06218 =
0.04261 0.00515 0.00461 0.00326
AFIX 23
H5A 2 0.424068 0.079078 0.262905 31.00000 -1.20000
H5B 2 0.319174 0.095418 0.291238 31.00000 -1.20000
AFIX 0
C6 1 0.344015 0.184107 0.237168 31.00000 0.05410 0.10746 =
0.05335 0.02714 0.01194 -0.01029
AFIX 137
H6A 2 0.403001 0.205446 0.221425 31.00000 -1.50000
H6B 2 0.310716 0.241667 0.260400 31.00000 -1.50000
H6C 2 0.294760 0.141562 0.198741 31.00000 -1.50000
AFIX 0
C7 1 0.536905 0.246495 0.344677 31.00000 0.04478 0.04933 =
0.04170 0.01862 0.01381 0.00478
AFIX 23
H7A 2 0.583921 0.196147 0.327355 31.00000 -1.20000
H7B 2 0.520465 0.282528 0.312067 31.00000 -1.20000
AFIX 0
C8 1 0.589936 0.316705 0.410731 31.00000 0.05560 0.03977 =
0.06703 0.02228 0.00612 -0.00078
AFIX 137
H8A 2 0.645142 0.356538 0.403560 31.00000 -1.50000
H8B 2 0.619098 0.279823 0.440156 31.00000 -1.50000
H8C 2 0.540245 0.359664 0.431669 31.00000 -1.50000
AFIX 0
C9 1 0.456029 0.140613 0.400050 31.00000 0.03777 0.03487 =
0.04482 0.01740 0.01721 0.01175
AFIX 23
H9A 2 0.388894 0.113430 0.403946 31.00000 -1.20000
H9B 2 0.487935 0.186471 0.444661 31.00000 -1.20000
AFIX 0
C10 1 0.524130 0.058061 0.379883 31.00000 0.04386 0.03255 =
0.08046 0.01157 0.01397 0.01050
AFIX 137
H10A 2 0.493201 0.012706 0.335564 31.00000 -1.50000
H10B 2 0.531576 0.022870 0.412778 31.00000 -1.50000
H10C 2 0.591915 0.084902 0.378189 31.00000 -1.50000
AFIX 0
PART 2 61
SAME_1 N13 > C10
N13B 3 0.482421 0.211314 0.303976 61.00000 0.02953 0.03996 =
0.03711 0.01019 0.01177 0.00734
AFIX 13
H13B 2 0.519120 0.222193 0.269315 61.00000 -1.20000
AFIX 0
C5B 1 0.520214 0.120321 0.318609 61.00000 0.04089 0.03792 =
0.04798 0.01161 0.00402 0.01140
AFIX 23
H5C 2 0.509761 0.065045 0.276010 61.00000 -1.20000
H5D 2 0.595000 0.131844 0.336706 61.00000 -1.20000
AFIX 0
C6B 1 0.467679 0.091519 0.367311 61.00000 0.06852 0.04780 =
0.05589 0.02402 0.00416 -0.00633
AFIX 137
H6D 2 0.396195 0.067584 0.346324 61.00000 -1.50000
H6E 2 0.469064 0.148640 0.407274 61.00000 -1.50000
H6F 2 0.503378 0.039473 0.380224 61.00000 -1.50000
AFIX 0
C7B 1 0.504749 0.301383 0.364329 61.00000 0.03262 0.03791 =
0.04142 0.00764 0.02082 0.00819
AFIX 23
H7C 2 0.477667 0.357806 0.351538 61.00000 -1.20000
H7D 2 0.467486 0.292369 0.398731 61.00000 -1.20000
AFIX 0
C8B 1 0.615839 0.325481 0.394506 61.00000 0.04257 0.03558 =
0.03722 0.00339 0.01020 0.00721
AFIX 137
H8D 2 0.655807 0.318029 0.358844 61.00000 -1.50000
H8E 2 0.638379 0.280922 0.419755 61.00000 -1.50000
H8F 2 0.626480 0.393358 0.424790 61.00000 -1.50000
AFIX 0
C9B 1 0.369868 0.197929 0.275826 61.00000 0.03217 0.05287 =
0.04162 0.00655 0.00811 0.00930
AFIX 23
H9C 2 0.349652 0.255826 0.262418 61.00000 -1.20000
H9D 2 0.331869 0.195207 0.311410 61.00000 -1.20000
AFIX 0
C10B 1 0.338191 0.106426 0.216002 61.00000 0.03988 0.05001 =
0.03561 0.00967 0.01495 0.00680
AFIX 137
H10D 2 0.347229 0.048309 0.230404 61.00000 -1.50000
H10E 2 0.380975 0.104693 0.182515 61.00000 -1.50000
H10F 2 0.265832 0.106953 0.196301 61.00000 -1.50000
AFIX 0
PART 6 71
SAME_1 N13 > C10
N13C 3 0.464912 0.212594 0.352690 71.00000 0.03806 0.04339 =
0.03988 0.01194 0.01177 0.00835
AFIX 13
H13C 2 0.425246 0.246662 0.387991 71.00000 -1.20000
AFIX 0
C5C 1 0.388697 0.167517 0.288127 71.00000 0.04043 0.04561 =
0.04370 0.01315 0.00469 0.00750
AFIX 23
H5E 2 0.419836 0.112899 0.258522 71.00000 -1.20000
H5F 2 0.327228 0.139225 0.298501 71.00000 -1.20000
AFIX 0
C6C 1 0.354769 0.237393 0.250441 71.00000 0.04076 0.06254 =
0.03832 0.00360 0.01311 0.00741
AFIX 137
H6G 2 0.286854 0.213545 0.222380 71.00000 -1.50000
H6H 2 0.404313 0.241646 0.221989 71.00000 -1.50000
H6I 2 0.351035 0.302513 0.282401 71.00000 -1.50000
AFIX 0
C7C 1 0.541287 0.287853 0.348022 71.00000 0.03738 0.04016 =
0.04149 0.01197 0.02068 0.00450
AFIX 23
H7E 2 0.585019 0.254168 0.315929 71.00000 -1.20000
H7F 2 0.503187 0.334590 0.329331 71.00000 -1.20000
AFIX 0
C8C 1 0.608966 0.344398 0.412120 71.00000 0.04091 0.04046 =
0.04995 0.01452 0.01089 0.00271
AFIX 137
H8G 2 0.661354 0.385479 0.403359 71.00000 -1.50000
H8H 2 0.642520 0.298933 0.433352 71.00000 -1.50000
H8I 2 0.567796 0.386187 0.442050 71.00000 -1.50000
AFIX 0
C9C 1 0.523198 0.136922 0.376292 71.00000 0.04029 0.04254 =
0.04971 0.01526 0.01178 0.01159
AFIX 23
H9E 2 0.559129 0.098657 0.340721 71.00000 -1.20000
H9F 2 0.575862 0.170770 0.416452 71.00000 -1.20000
AFIX 0
C10C 1 0.453969 0.068433 0.393056 71.00000 0.05704 0.03146 =
0.06742 0.01953 0.00936 0.00356
AFIX 137
H10G 2 0.438732 0.006901 0.355556 71.00000 -1.50000
H10H 2 0.389791 0.098604 0.401213 71.00000 -1.50000
H10I 2 0.487962 0.054856 0.433398 71.00000 -1.50000
AFIX 0
PART 0
RESI 0
RESI 2
N1 3 0.074780 1.124075 0.532350 11.00000 0.03321 0.03904 =
0.03532 0.01111 0.00809 0.00958
AFIX 43
H1 2 0.034909 1.165760 0.553889 11.00000 -1.20000
AFIX 0
N2 3 0.111616 1.051494 0.553699 11.00000 0.02895 0.03755 =
0.03321 0.00844 0.00341 0.00347
N3 3 0.081304 1.047130 0.606057 11.00000 0.03577 0.03965 =
0.03588 0.00828 0.00645 0.00520
N4 3 0.070646 1.192337 0.442770 11.00000 0.02737 0.03920 =
0.03737 0.01118 0.00816 0.00831
N5 3 0.166268 1.068727 0.441631 11.00000 0.03428 0.04884 =
0.04717 0.02074 0.01626 0.01703
AFIX 43
H5 2 0.196614 1.022469 0.454839 11.00000 -1.20000
AFIX 0
N6 3 0.176035 1.089541 0.384978 11.00000 0.03657 0.05173 =
0.05634 0.02562 0.02176 0.01797
N7 3 0.101062 1.207848 0.337296 11.00000 0.03764 0.05632 =
0.05757 0.02836 0.02505 0.01958
N8 3 0.106243 0.947889 0.678095 11.00000 0.04007 0.05203 =
0.03388 0.01310 0.00244 -0.00177
N9 3 0.184495 0.904781 0.591649 11.00000 0.03455 0.04254 =
0.04103 0.01650 0.00884 0.00471
AFIX 43
H9 2 0.205640 0.905982 0.554996 11.00000 -1.20000
AFIX 0
N10 3 0.208480 0.838749 0.623407 11.00000 0.03557 0.04503 =
0.05196 0.02258 0.00447 0.00316
N11 3 0.166859 0.818244 0.723673 11.00000 0.04923 0.06503 =
0.05203 0.03208 -0.00259 -0.00942
C1 1 0.103292 1.129536 0.474245 11.00000 0.02539 0.03479 =
0.03742 0.00831 0.00553 0.00522
C2 1 0.117749 1.162409 0.389376 11.00000 0.02695 0.04530 =
0.04882 0.01909 0.01351 0.01067
C3 1 0.123534 0.968620 0.624087 11.00000 0.03041 0.04278 =
0.03329 0.00768 0.00204 -0.00208
C4 1 0.160204 0.868926 0.673992 11.00000 0.03620 0.04779 =
0.04066 0.01779 -0.00387 -0.00724
O1 4 0.048289 1.277595 0.346274 11.00000 0.06491 0.06006 =
0.06552 0.03670 0.03485 0.03408
O2 4 0.137482 1.172895 0.286704 11.00000 0.07146 0.08536 =
0.06806 0.04318 0.04920 0.04186
O3 4 0.125838 0.852175 0.771712 11.00000 0.11925 0.07339 =
0.05387 0.03071 0.02299 -0.00834
O4 4 0.212135 0.742980 0.713211 11.00000 0.05557 0.10110 =
0.09928 0.07217 0.00578 0.01734
N12 3 0.322411 0.875472 0.452659 11.00000 0.03937 0.03316 =
0.04876 0.01105 0.01244 0.01072
O5 4 0.245686 0.912023 0.475403 11.00000 0.05365 0.05434 =
0.06248 0.02840 0.03253 0.02910
O6 4 0.361194 0.808250 0.470903 11.00000 0.06369 0.05151 =
0.08051 0.03103 0.02092 0.02724
O7 4 0.358232 0.907222 0.412714 11.00000 0.07256 0.07082 =
0.08962 0.04239 0.05104 0.02972
SAME_1 N13 > C10
N13 3 0.482083 0.717404 0.367953 11.00000 0.03748 0.03490 =
0.07201 0.01503 0.02249 0.00957
AFIX 13
H13 2 0.451695 0.758249 0.406294 11.00000 -1.20000
AFIX 0
C5 1 0.393954 0.677238 0.310612 11.00000 0.04100 0.05178 =
0.08580 0.02827 0.01787 0.00400
AFIX 23
H5A 2 0.340801 0.644046 0.325488 11.00000 -1.20000
H5B 2 0.363119 0.732486 0.298079 11.00000 -1.20000
AFIX 0
C6 1 0.423166 0.606937 0.250640 11.00000 0.07741 0.06477 =
0.07379 0.01935 0.01679 -0.00161
AFIX 137
H6A 2 0.363730 0.588534 0.213739 11.00000 -1.50000
H6B 2 0.445824 0.548150 0.261040 11.00000 -1.50000
H6C 2 0.479287 0.637576 0.237433 11.00000 -1.50000
AFIX 0
C7 1 0.556291 0.785972 0.354315 11.00000 0.04352 0.04246 =
0.07300 0.01515 0.02641 0.00044
AFIX 23
H7A 2 0.599159 0.747135 0.323461 11.00000 -1.20000
H7B 2 0.517283 0.828296 0.331839 11.00000 -1.20000
AFIX 0
C8 1 0.624710 0.849307 0.417217 11.00000 0.04746 0.04894 =
0.08914 0.01731 0.01414 0.00132
AFIX 137
H8A 2 0.667128 0.807929 0.437934 11.00000 -1.50000
H8B 2 0.582523 0.886327 0.448511 11.00000 -1.50000
H8C 2 0.669264 0.895121 0.406377 11.00000 -1.50000
AFIX 0
C9 1 0.535696 0.640323 0.391764 11.00000 0.04128 0.04066 =
0.08852 0.01813 0.01507 0.01372
AFIX 23
H9A 2 0.590528 0.672838 0.430934 11.00000 -1.20000
H9B 2 0.568759 0.598837 0.355714 11.00000 -1.20000
AFIX 0
C10 1 0.463747 0.575601 0.411258 11.00000 0.06250 0.05656 =
0.14058 0.05641 0.02065 0.01608
AFIX 137
H10A 2 0.424912 0.616692 0.443202 11.00000 -1.50000
H10B 2 0.503751 0.532887 0.432057 11.00000 -1.50000
H10C 2 0.415937 0.535268 0.371152 11.00000 -1.50000
AFIX 0
RESI 0
RESI 3
N1 3 0.421615 0.596547 -0.027126 11.00000 0.03584 0.05831 =
0.04757 0.02984 0.00655 -0.00602
AFIX 43
H1 2 0.461132 0.620267 -0.048687 11.00000 -1.20000
AFIX 0
N2 3 0.383275 0.502715 -0.049736 11.00000 0.03155 0.05824 =
0.04510 0.02905 0.00190 -0.00401
N3 3 0.410584 0.451590 -0.103620 11.00000 0.03292 0.06164 =
0.04868 0.03199 0.00473 -0.00589
N4 3 0.431100 0.745442 0.064587 11.00000 0.03216 0.06182 =
0.04986 0.02463 0.00930 -0.00364
N5 3 0.332328 0.620323 0.064508 11.00000 0.03943 0.06417 =
0.05570 0.02569 0.01529 -0.00650
AFIX 43
H5 2 0.299832 0.561416 0.050406 11.00000 -1.20000
AFIX 0
N6 3 0.326149 0.690720 0.122165 11.00000 0.04421 0.06482 =
0.06041 0.02468 0.01961 -0.00513
N7 3 0.406426 0.854056 0.171970 11.00000 0.05392 0.07015 =
0.05993 0.01960 0.02132 -0.01047
N8 3 0.384740 0.283981 -0.174499 11.00000 0.03735 0.06164 =
0.04843 0.02703 0.00939 -0.00341
N9 3 0.307176 0.318468 -0.088393 11.00000 0.04905 0.05934 =
0.04708 0.02266 0.01645 -0.01014
AFIX 43
H9 2 0.285985 0.353667 -0.051991 11.00000 -1.20000
AFIX 0
N10 3 0.283711 0.221555 -0.118559 11.00000 0.04918 0.06530 =
0.05181 0.02114 0.01630 -0.01185
N11 3 0.325640 0.108294 -0.217087 11.00000 0.04058 0.06955 =
0.04949 0.02284 0.00799 -0.00433
C1 1 0.395764 0.653363 0.031438 11.00000 0.02820 0.05775 =
0.05538 0.03256 0.00595 -0.00301
C2 1 0.386229 0.762022 0.118737 11.00000 0.03457 0.06644 =
0.05213 0.02519 0.01210 -0.00391
C3 1 0.367927 0.354288 -0.121838 11.00000 0.03271 0.06362 =
0.04146 0.02931 0.00363 -0.00613
C4 1 0.331728 0.206284 -0.169543 11.00000 0.03598 0.06795 =
0.04799 0.02897 0.00717 -0.00454
O1 4 0.375631 0.862802 0.224869 11.00000 0.09108 0.09569 =
0.06133 0.01687 0.03795 -0.02037
O2 4 0.456726 0.919028 0.162030 11.00000 0.07345 0.06838 =
0.07068 0.01785 0.02838 -0.02297
O3 4 0.286047 0.040501 -0.203122 11.00000 0.06971 0.07596 =
0.06134 0.01315 0.01075 -0.03021
O4 4 0.361119 0.097738 -0.267266 11.00000 0.08211 0.07150 =
0.07595 0.03332 0.04651 0.02402
N12 3 0.171368 0.414887 0.052665 11.00000 0.04294 0.05921 =
0.05992 0.03533 0.01923 0.00234
O5 4 0.241805 0.432244 0.024196 11.00000 0.07961 0.07004 =
0.07606 0.01921 0.04895 -0.01513
O6 4 0.132501 0.331201 0.037564 11.00000 0.08104 0.06423 =
0.10123 0.04527 0.03441 -0.00414
O7 4 0.143960 0.481441 0.096558 11.00000 0.07366 0.08253 =
0.09909 0.02065 0.05281 0.00895
SAME_1 N13 > C10
N13 3 0.010941 0.353661 0.150871 11.00000 0.03607 0.04141 =
0.03793 0.01714 0.01129 0.00032
AFIX 13
H13 2 0.060601 0.367247 0.123769 11.00000 -1.20000
AFIX 0
C5 1 0.071011 0.362724 0.218905 11.00000 0.06690 0.10524 =
0.04688 0.03492 0.00341 0.00263
AFIX 23
H5A 2 0.022693 0.353154 0.247418 11.00000 -1.20000
H5B 2 0.118144 0.309517 0.214306 11.00000 -1.20000
AFIX 0
C6 1 0.131889 0.457893 0.253160 11.00000 0.05977 0.15002 =
0.05541 -0.02084 0.00491 0.01832
AFIX 137
H6A 2 0.181426 0.452864 0.291428 11.00000 -1.50000
H6B 2 0.085802 0.508878 0.269046 11.00000 -1.50000
H6C 2 0.168803 0.475036 0.221718 11.00000 -1.50000
AFIX 0
C7 1 -0.068093 0.427330 0.153650 11.00000 0.04650 0.04374 =
0.05935 0.00989 0.02063 0.00764
AFIX 23
H7A 2 -0.120441 0.412733 0.178026 11.00000 -1.20000
H7B 2 -0.034265 0.493430 0.179645 11.00000 -1.20000
AFIX 0
C8 1 -0.121012 0.429180 0.086569 11.00000 0.04478 0.04770 =
0.07641 0.02729 0.00595 0.00931
AFIX 137
H8A 2 -0.162016 0.486116 0.092297 11.00000 -1.50000
H8B 2 -0.166159 0.368881 0.063961 11.00000 -1.50000
H8C 2 -0.069602 0.433757 0.059408 11.00000 -1.50000
AFIX 0
C9 1 -0.037206 0.251875 0.115778 11.00000 0.04390 0.03774 =
0.07530 0.02312 0.01712 0.00008
AFIX 23
H9A 2 -0.077160 0.248981 0.071511 11.00000 -1.20000
H9B 2 -0.085861 0.236230 0.142182 11.00000 -1.20000
AFIX 0
C10 1 0.039259 0.175549 0.105638 11.00000 0.06184 0.04468 =
0.08411 0.03037 0.02552 0.00733
AFIX 137
H10A 2 0.064973 0.164542 0.148351 11.00000 -1.50000
H10B 2 0.096768 0.198221 0.089218 11.00000 -1.50000
H10C 2 0.005959 0.114054 0.072723 11.00000 -1.50000
AFIX 0
RESI 0
RESI 4
N1 3 0.440692 1.084289 -0.044713 11.00000 0.03556 0.04265 =
0.03992 0.01632 0.00951 -0.00286
AFIX 43
H1 2 0.487319 1.105894 -0.062794 11.00000 -1.20000
AFIX 0
N2 3 0.403313 0.990384 -0.066300 11.00000 0.02997 0.03964 =
0.04149 0.01715 0.00171 -0.00130
N3 3 0.440495 0.936198 -0.115195 11.00000 0.03393 0.03935 =
0.04308 0.01480 0.00506 -0.00159
N4 3 0.430508 1.238362 0.038298 11.00000 0.03267 0.04291 =
0.04281 0.01561 0.00972 -0.00058
N5 3 0.328233 1.112545 0.034220 11.00000 0.03065 0.04135 =
0.05336 0.01470 0.01119 -0.00133
AFIX 43
H5 2 0.298817 1.052399 0.020607 11.00000 -1.20000
AFIX 0
N6 3 0.307231 1.187237 0.085100 11.00000 0.03496 0.04374 =
0.05868 0.01348 0.01823 -0.00060
N7 3 0.376546 1.354492 0.133031 11.00000 0.04414 0.04871 =
0.06184 0.01321 0.02554 -0.00046
N8 3 0.417905 0.767810 -0.183950 11.00000 0.03760 0.04425 =
0.03670 0.01332 0.00766 0.00198
N9 3 0.331620 0.804813 -0.101394 11.00000 0.03508 0.04138 =
0.04607 0.01560 0.01170 0.00321
AFIX 43
H9 2 0.308221 0.840643 -0.066084 11.00000 -1.20000
AFIX 0
N10 3 0.307516 0.708046 -0.131646 11.00000 0.03839 0.03899 =
0.04833 0.01415 0.00807 0.00254
N11 3 0.356352 0.594203 -0.228567 11.00000 0.04330 0.04425 =
0.05056 0.01278 0.00189 0.00235
C1 1 0.401725 1.144358 0.007206 11.00000 0.02458 0.04267 =
0.03981 0.01920 0.00308 -0.00099
C2 1 0.369885 1.259034 0.084354 11.00000 0.03038 0.04167 =
0.04855 0.01327 0.01168 0.00220
C3 1 0.396622 0.839372 -0.132649 11.00000 0.02942 0.04519 =
0.03803 0.01843 0.00367 0.00186
C4 1 0.361248 0.691457 -0.180018 11.00000 0.03519 0.04180 =
0.03900 0.01325 0.00252 0.00408
O1 4 0.317711 1.369924 0.172465 11.00000 0.07866 0.05691 =
0.09684 0.00349 0.06026 -0.00400
O2 4 0.443883 1.414471 0.132893 11.00000 0.06400 0.05012 =
0.07222 0.00507 0.03349 -0.01654
O3 4 0.303226 0.529565 -0.220500 11.00000 0.05346 0.04871 =
0.07417 0.00388 0.00665 -0.00845
O4 4 0.405606 0.584041 -0.273340 11.00000 0.09316 0.05202 =
0.05195 0.01281 0.03065 0.01390
N12 3 0.201617 0.901727 0.043093 11.00000 0.04772 0.04849 =
0.05201 0.01943 0.01012 -0.00701
O5 4 0.254484 0.922057 0.005325 11.00000 0.07544 0.04585 =
0.07964 0.01767 0.04713 -0.00048
O6 4 0.183834 0.816612 0.040003 11.00000 0.10760 0.05926 =
0.08880 0.03925 0.01053 -0.01827
O7 4 0.165057 0.969659 0.081656 11.00000 0.11110 0.07438 =
0.11423 0.00779 0.07285 -0.00635
PART 1 21
SAME_1 N13 > C10
N13 3 0.032983 0.864038 0.144406 21.00000 0.04240 0.04495 =
0.04984 0.02298 0.00377 -0.00374
AFIX 13
H13 2 0.053493 0.856709 0.100267 21.00000 -1.20000
AFIX 0
C5 1 -0.033920 0.949413 0.154932 21.00000 0.05602 0.04112 =
0.04621 0.02873 0.00637 -0.00269
AFIX 23
H5A 2 0.011335 1.010955 0.169747 21.00000 -1.20000
H5B 2 -0.070496 0.950329 0.191847 21.00000 -1.20000
AFIX 0
C6 1 -0.112883 0.949324 0.094531 21.00000 0.06063 0.05620 =
0.03197 0.02531 0.00401 -0.01505
AFIX 137
H6A 2 -0.173305 0.905656 0.090284 21.00000 -1.50000
H6B 2 -0.083003 0.926173 0.053968 21.00000 -1.50000
H6C 2 -0.133386 1.016087 0.100294 21.00000 -1.50000
AFIX 0
C7 1 -0.025021 0.769454 0.133894 21.00000 0.04539 0.04005 =
0.05811 0.01172 0.01744 0.00095
AFIX 23
H7A 2 -0.047353 0.775265 0.176809 21.00000 -1.20000
H7B 2 -0.088316 0.766732 0.100946 21.00000 -1.20000
AFIX 0
C8 1 0.013784 0.674130 0.112606 21.00000 0.10054 0.04690 =
0.07775 0.01255 0.03403 -0.00206
AFIX 137
H8A 2 -0.043342 0.623274 0.099190 21.00000 -1.50000
H8B 2 0.063273 0.665539 0.149690 21.00000 -1.50000
H8C 2 0.047835 0.668690 0.074448 21.00000 -1.50000
AFIX 0
C9 1 0.133405 0.883475 0.193483 21.00000 0.07231 0.05706 =
0.06411 0.01798 -0.00110 -0.00725
AFIX 23
H9A 2 0.176785 0.827936 0.180750 21.00000 -1.20000
H9B 2 0.171402 0.943926 0.194142 21.00000 -1.20000
AFIX 0
C10 1 0.108594 0.894613 0.257599 21.00000 0.09418 0.05728 =
0.07989 -0.00772 0.02980 0.02892
AFIX 137
H10A 2 0.052191 0.846223 0.252914 21.00000 -1.50000
H10B 2 0.087492 0.960907 0.276497 21.00000 -1.50000
H10C 2 0.169022 0.884375 0.287513 21.00000 -1.50000
AFIX 0
PART 2 41
SAME_1 N13 > C10
N13B 3 -0.031670 0.859413 0.159721 41.00000 0.06047 0.04336 =
0.05162 0.02435 0.00531 -0.00114
AFIX 13
H13B 2 -0.100953 0.831891 0.161133 41.00000 -1.20000
AFIX 0
C5B 1 0.038328 0.872268 0.228109 41.00000 0.07854 0.04806 =
0.04491 0.01365 0.00192 0.02376
AFIX 23
H5C 2 0.016772 0.929409 0.261527 41.00000 -1.20000
H5D 2 0.023398 0.813792 0.241076 41.00000 -1.20000
AFIX 0
C6B 1 0.154026 0.886597 0.235351 41.00000 0.13186 0.03615 =
0.03782 0.00963 0.00874 -0.03044
AFIX 137
H6D 2 0.171567 0.944677 0.223461 41.00000 -1.50000
H6E 2 0.178670 0.828651 0.205421 41.00000 -1.50000
H6F 2 0.186623 0.895725 0.281850 41.00000 -1.50000
AFIX 0
C7B 1 -0.045709 0.951384 0.144071 41.00000 0.05189 0.04494 =
0.04763 0.02869 0.00593 0.00346
AFIX 23
H7C 2 0.022460 0.986542 0.150993 41.00000 -1.20000
H7D 2 -0.085624 0.993709 0.175484 41.00000 -1.20000
AFIX 0
C8B 1 -0.099949 0.934886 0.073920 41.00000 0.07137 0.06833 =
0.04447 0.03110 -0.00151 -0.01414
AFIX 137
H8D 2 -0.156413 0.883721 0.062215 41.00000 -1.50000
H8E 2 -0.051510 0.914107 0.043201 41.00000 -1.50000
H8F 2 -0.127584 0.995983 0.070224 41.00000 -1.50000
AFIX 0
C9B 1 0.010646 0.784740 0.106301 41.00000 0.06880 0.05593 =
0.06295 0.02034 0.01407 -0.00848
AFIX 23
H9C 2 0.070851 0.816080 0.096606 41.00000 -1.20000
H9D 2 -0.042155 0.763629 0.064752 41.00000 -1.20000
AFIX 0
C10B 1 0.043124 0.694318 0.124842 41.00000 0.07002 0.02213 =
0.08091 -0.00540 0.03718 -0.01407
AFIX 137
H10D 2 0.086476 0.657919 0.094153 41.00000 -1.50000
H10E 2 -0.018118 0.652158 0.121356 41.00000 -1.50000
H10F 2 0.081899 0.714727 0.170941 41.00000 -1.50000
AFIX 0
PART 3 51
SAME_1 N13 > C10
N13C 3 0.034843 0.846914 0.147344 51.00000 0.04538 0.04955 =
0.04642 0.02725 0.00423 -0.01051
AFIX 13
H13C 2 0.082297 0.858973 0.118439 51.00000 -1.20000
AFIX 0
C5C 1 -0.046022 0.920608 0.153151 51.00000 0.05233 0.05528 =
0.04675 0.02797 0.00958 -0.00572
AFIX 23
H5E 2 -0.096652 0.904735 0.178228 51.00000 -1.20000
H5F 2 -0.012831 0.987087 0.178767 51.00000 -1.20000
AFIX 0
C6C 1 -0.100965 0.920300 0.085347 51.00000 0.06310 0.06543 =
0.04958 0.02971 0.01249 -0.01500
AFIX 137
H6G 2 -0.133110 0.854343 0.059636 51.00000 -1.50000
H6H 2 -0.051550 0.939251 0.061287 51.00000 -1.50000
H6I 2 -0.154015 0.967105 0.090963 51.00000 -1.50000
AFIX 0
C7C 1 -0.026725 0.749196 0.112046 51.00000 0.04768 0.04632 =
0.06050 0.01744 0.01500 -0.01031
AFIX 23
H7E 2 -0.076570 0.738683 0.139350 51.00000 -1.20000
H7F 2 -0.065711 0.749198 0.068178 51.00000 -1.20000
AFIX 0
C8C 1 0.043144 0.668765 0.101712 51.00000 0.05490 0.04575 =
0.08616 0.02442 0.02692 0.00065
AFIX 137
H8G 2 0.004252 0.607114 0.073034 51.00000 -1.50000
H8H 2 0.073210 0.662070 0.145146 51.00000 -1.50000
H8I 2 0.098126 0.683980 0.080131 51.00000 -1.50000
AFIX 0
C9C 1 0.096996 0.836435 0.210381 51.00000 0.06977 0.07039 =
0.05984 0.02449 0.00431 -0.00641
AFIX 23
H9E 2 0.050669 0.816501 0.236561 51.00000 -1.20000
H9F 2 0.145269 0.784929 0.198618 51.00000 -1.20000
AFIX 0
C10C 1 0.155148 0.930940 0.251109 51.00000 0.09496 0.07281 =
0.07064 -0.01176 -0.00856 -0.01350
AFIX 137
H10G 2 0.107815 0.983039 0.258742 51.00000 -1.50000
H10H 2 0.206911 0.946353 0.227276 51.00000 -1.50000
H10I 2 0.189265 0.926076 0.294307 51.00000 -1.50000
PART 0
RESI 0
AFIX 0
HKLF 4
REM 100mg_ANTA_Br2CH2_0m_a.res in P-1
REM wR2 = 0.2224, GooF = S = 1.060, Restrained GooF = 1.064 for all data
REM R1 = 0.0698 for 10729 Fo > 4sig(Fo) and 0.1228 for all 18504 data
REM 1363 parameters refined using 1250 restraints
END
WGHT 0.1055 0.9544
REM Instructions for potential hydrogen bonds
HTAB_2 N1_1 N4_$1
HTAB_2 N1_1 O1_$1
HTAB N5_1 O5_1
HTAB N9_1 O5_1
HTAB N13_1 N12_1
HTAB N13_1 O6_1
HTAB N13_1 O7_1
HTAB_4 C6_1 N8_$2
HTAB_4 C7_1 O4_$2
HTAB_2 C8_1 O6_$3
HTAB_2 C9_1 O6_$3
HTAB_4 N13B_1 N8_$2
HTAB_3 C5B_1 O2_$4
HTAB_2 C5B_1 N10_$3
HTAB C7B_1 O6_1
HTAB_2 C8B_1 O4_$3
HTAB_2 C9B_1 O2_$4
HTAB_3 C10B_1 O2_$4
HTAB N13C_1 O6_1
HTAB N13C_1 O7_1
HTAB_2 C5C_1 O2_$4
HTAB_4 C6C_1 N8_$2
HTAB C6C_1 O7_1
HTAB_4 C7C_1 O4_$2
HTAB_2 C9C_1 O6_$3
HTAB_1 N1_2 N4_$1
HTAB_1 N1_2 O1_$1
HTAB N5_2 O5_2
HTAB N9_2 O5_2
HTAB N13_2 N12_2
HTAB N13_2 O6_2
HTAB N13_2 O7_2
HTAB C5_2 O2_1
HTAB_1 C9_2 O6_$3
HTAB_4 N1_3 N4_$5
HTAB_4 N1_3 O2_$5
HTAB N5_3 N12_3
HTAB N5_3 O5_3
HTAB N9_3 O5_3
HTAB N13_3 N12_3
HTAB N13_3 O6_3
HTAB N13_3 O7_3
HTAB_2 C5_3 O1_$4
HTAB_1 C7_3 O3_$6
HTAB_4 C9_3 O6_$7
HTAB_2 C9_3 O3_$6
HTAB C10_3 O6_3
HTAB_3 N1_4 N4_$5
HTAB_3 N1_4 O2_$5
HTAB N5_4 O5_4
HTAB N9_4 O5_4
HTAB N13_4 N12_4
HTAB N13_4 O6_4
HTAB N13_4 O7_4
HTAB_3 C6_4 N10_$7
HTAB_1 C7_4 O3_$6
HTAB_3 C7_4 N10_$7
HTAB C9_4 O1_3
HTAB C9_4 O7_4
HTAB C10_4 O1_1
HTAB C10_4 N6_2
HTAB_3 N13B_4 N10_$7
HTAB_2 C5B_4 N8_$1
HTAB C5B_4 O1_1
HTAB C7B_4 O7_4
HTAB_2 C7B_4 O3_$1
HTAB C9B_4 N12_4
HTAB C9B_4 O6_4
HTAB C9B_4 O7_4
HTAB_3 C9B_4 O6_$7
HTAB N13C_4 N12_4
HTAB N13C_4 O6_4
HTAB N13C_4 O7_4
HTAB_3 C7C_4 O6_$7
HTAB C8C_4 O6_4
HTAB C10C_4 O2_2
HTAB C10C_4 O1_3
REM Highest difference peak 0.535, deepest hole -0.313, 1-sigma level 0.061
Q1 1 0.2223 0.9336 0.0924 11.00000 0.05 0.53
Q2 1 0.3235 0.3553 0.3912 11.00000 0.05 0.48
Q3 1 0.0852 0.8953 0.2255 11.00000 0.05 0.46
Q4 1 0.3690 0.3129 0.4690 11.00000 0.05 0.44
Q5 1 0.3823 1.3664 0.2220 11.00000 0.05 0.43
Q6 1 0.1595 0.5689 0.3749 11.00000 0.05 0.43
Q7 1 0.1976 0.3118 0.0310 11.00000 0.05 0.42
Q8 1 0.2376 0.0787 -0.2176 11.00000 0.05 0.42
Q9 1 0.4337 0.4292 -0.1273 11.00000 0.05 0.41
Q10 1 0.4022 0.9535 0.1520 11.00000 0.05 0.41
Q11 1 0.4229 0.1052 0.2398 11.00000 0.05 0.39
Q12 1 0.0419 0.7288 0.0865 11.00000 0.05 0.39
Q13 1 0.3217 0.8806 0.1783 11.00000 0.05 0.39
Q14 1 0.1110 0.6463 0.2772 11.00000 0.05 0.37
Q15 1 0.0761 1.0564 0.6490 11.00000 0.05 0.37
Q16 1 0.3586 0.4160 0.4275 11.00000 0.05 0.37
Q17 1 0.1974 0.4801 0.0207 11.00000 0.05 0.37
Q18 1 0.0040 0.8542 0.2222 11.00000 0.05 0.36
Q19 1 0.4150 0.9486 -0.1062 11.00000 0.05 0.35
Q20 1 0.2018 0.8859 0.2344 11.00000 0.05 0.35
;
_shelx_res_checksum 86989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
N N1_1 0.06591(15) 0.63088(15) 0.53859(10) 0.0359(5) Uani d 1 . .
H H1_1 0.020391 0.667591 0.557855 0.043 Uiso calc 1 . .
N N2_1 0.10535(14) 0.55936(15) 0.56000(10) 0.0339(4) Uani d 1 . .
N N3_1 0.07098(15) 0.54858(15) 0.60962(11) 0.0364(5) Uani d 1 . .
N N4_1 0.06680(14) 0.70492(16) 0.45249(11) 0.0374(5) Uani d 1 . .
N N5_1 0.17397(15) 0.59196(16) 0.45651(11) 0.0389(5) Uani d 1 . .
H H5_1 0.206643 0.547480 0.470543 0.047 Uiso calc 1 . .
N N6_1 0.18970(16) 0.61876(18) 0.40342(11) 0.0435(5) Uani d 1 . .
N N7_1 0.10983(17) 0.7324(2) 0.35323(13) 0.0514(6) Uani d 1 . .
N N8_1 0.09671(15) 0.44356(16) 0.67780(10) 0.0367(5) Uani d 1 . .
N N9_1 0.18260(15) 0.41189(15) 0.59504(11) 0.0368(5) Uani d 1 . .
H H9_1 0.205819 0.417354 0.560007 0.044 Uiso calc 1 . .
N N10_1 0.20728(16) 0.34321(16) 0.62469(11) 0.0411(5) Uani d 1 . .
N N11_1 0.16077(17) 0.31206(17) 0.72019(12) 0.0427(5) Uani d 1 . .
C C1_1 0.10078(16) 0.64374(18) 0.48451(12) 0.0340(5) Uani d 1 . .
C C2_1 0.12441(17) 0.6852(2) 0.40431(13) 0.0394(6) Uani d 1 . .
C C3_1 0.11689(17) 0.47100(18) 0.62719(12) 0.0339(5) Uani d 1 . .
C C4_1 0.15424(18) 0.36733(18) 0.67334(13) 0.0366(5) Uani d 1 . .
O O1_1 0.04217(16) 0.78886(18) 0.35517(11) 0.0605(6) Uani d 1 . .
O O2_1 0.1643(2) 0.7132(2) 0.31131(14) 0.0821(9) Uani d 1 . .
O O3_1 0.1253(2) 0.34661(17) 0.77089(11) 0.0636(6) Uani d 1 . .
O O4_1 0.20139(15) 0.23458(15) 0.70595(11) 0.0514(5) Uani d 1 . .
N N12_1 0.29305(18) 0.37193(18) 0.44777(12) 0.0479(6) Uani d 1 . .
O O5_1 0.26425(16) 0.44069(16) 0.49126(11) 0.0549(5) Uani d 1 . .
O O6_1 0.3096(2) 0.29387(17) 0.45813(14) 0.0731(7) Uani d 1 . .
O O7_1 0.3044(3) 0.3842(2) 0.39531(15) 0.1171(13) Uani d 1 . .
N N13_1 0.4386(3) 0.1963(4) 0.3506(3) 0.0369(10) Uani d 0.499(3) A 1
H H13_1 0.393260 0.249286 0.368090 0.044 Uiso calc 0.499(3) A 1
C C5_1 0.3794(5) 0.1295(5) 0.2836(3) 0.0544(15) Uani d 0.499(3) A 1
H H5A_1 0.424068 0.079078 0.262905 0.065 Uiso calc 0.499(3) A 1
H H5B_1 0.319174 0.095418 0.291238 0.065 Uiso calc 0.499(3) A 1
C C6_1 0.3440(6) 0.1841(8) 0.2372(4) 0.071(2) Uani d 0.499(3) A 1
H H6A_1 0.403001 0.205446 0.221425 0.107 Uiso calc 0.499(3) A 1
H H6B_1 0.310716 0.241667 0.260400 0.107 Uiso calc 0.499(3) A 1
H H6C_1 0.294760 0.141562 0.198741 0.107 Uiso calc 0.499(3) A 1
C C7_1 0.5369(5) 0.2465(5) 0.3447(3) 0.0436(12) Uani d 0.499(3) A 1
H H7A_1 0.583921 0.196147 0.327355 0.052 Uiso calc 0.499(3) A 1
H H7B_1 0.520465 0.282528 0.312067 0.052 Uiso calc 0.499(3) A 1
C C8_1 0.5899(9) 0.3167(9) 0.4107(6) 0.054(2) Uani d 0.499(3) A 1
H H8A_1 0.645142 0.356538 0.403560 0.080 Uiso calc 0.499(3) A 1
H H8B_1 0.619098 0.279823 0.440156 0.080 Uiso calc 0.499(3) A 1
H H8C_1 0.540245 0.359664 0.431669 0.080 Uiso calc 0.499(3) A 1
C C9_1 0.4560(4) 0.1406(4) 0.4000(3) 0.0368(11) Uani d 0.499(3) A 1
H H9A_1 0.388894 0.113430 0.403946 0.044 Uiso calc 0.499(3) A 1
H H9B_1 0.487935 0.186471 0.444661 0.044 Uiso calc 0.499(3) A 1
C C10_1 0.5241(5) 0.0581(4) 0.3799(4) 0.0534(15) Uani d 0.499(3) A 1
H H10A_1 0.493201 0.012706 0.335564 0.080 Uiso calc 0.499(3) A 1
H H10B_1 0.531576 0.022870 0.412778 0.080 Uiso calc 0.499(3) A 1
H H10C_1 0.591915 0.084902 0.378189 0.080 Uiso calc 0.499(3) A 1
N N13B_1 0.4824(4) 0.2113(4) 0.3040(3) 0.0353(11) Uani d 0.377(2) B 2
H H13B_1 0.519120 0.222193 0.269315 0.042 Uiso calc 0.377(2) B 2
C C5B_1 0.5202(5) 0.1203(5) 0.3186(4) 0.0432(14) Uani d 0.377(2) B 2
H H5C_1 0.509761 0.065045 0.276010 0.052 Uiso calc 0.377(2) B 2
H H5D_1 0.595000 0.131844 0.336706 0.052 Uiso calc 0.377(2) B 2
C C6B_1 0.4677(8) 0.0915(8) 0.3673(5) 0.057(2) Uani d 0.377(2) B 2
H H6D_1 0.396195 0.067584 0.346324 0.085 Uiso calc 0.377(2) B 2
H H6E_1 0.469064 0.148640 0.407274 0.085 Uiso calc 0.377(2) B 2
H H6F_1 0.503378 0.039473 0.380224 0.085 Uiso calc 0.377(2) B 2
C C7B_1 0.5047(5) 0.3014(5) 0.3643(3) 0.0367(14) Uani d 0.377(2) B 2
H H7C_1 0.477667 0.357806 0.351538 0.044 Uiso calc 0.377(2) B 2
H H7D_1 0.467486 0.292369 0.398731 0.044 Uiso calc 0.377(2) B 2
C C8B_1 0.6158(8) 0.3255(12) 0.3945(5) 0.040(2) Uani d 0.377(2) B 2
H H8D_1 0.655807 0.318029 0.358844 0.060 Uiso calc 0.377(2) B 2
H H8E_1 0.638379 0.280922 0.419755 0.060 Uiso calc 0.377(2) B 2
H H8F_1 0.626480 0.393358 0.424790 0.060 Uiso calc 0.377(2) B 2
C C9B_1 0.3699(5) 0.1979(7) 0.2758(5) 0.0440(16) Uani d 0.377(2) B 2
H H9C_1 0.349652 0.255826 0.262418 0.053 Uiso calc 0.377(2) B 2
H H9D_1 0.331869 0.195207 0.311410 0.053 Uiso calc 0.377(2) B 2
C C10B_1 0.3382(5) 0.1064(6) 0.2160(3) 0.0418(16) Uani d 0.377(2) B 2
H H10D_1 0.347229 0.048309 0.230404 0.063 Uiso calc 0.377(2) B 2
H H10E_1 0.380975 0.104693 0.182515 0.063 Uiso calc 0.377(2) B 2
H H10F_1 0.265832 0.106953 0.196301 0.063 Uiso calc 0.377(2) B 2
N N13C_1 0.4649(15) 0.2126(14) 0.3527(12) 0.040(2) Uani d 0.124(3) C 6
H H13C_1 0.425246 0.246662 0.387991 0.048 Uiso calc 0.124(3) C 6
C C5C_1 0.389(2) 0.1675(18) 0.2881(14) 0.044(3) Uani d 0.124(3) C 6
H H5E_1 0.419836 0.112899 0.258522 0.053 Uiso calc 0.124(3) C 6
H H5F_1 0.327228 0.139225 0.298501 0.053 Uiso calc 0.124(3) C 6
C C6C_1 0.355(2) 0.237(2) 0.2504(13) 0.049(4) Uani d 0.124(3) C 6
H H6G_1 0.286854 0.213545 0.222380 0.074 Uiso calc 0.124(3) C 6
H H6H_1 0.404313 0.241646 0.221989 0.074 Uiso calc 0.124(3) C 6
H H6I_1 0.351035 0.302513 0.282401 0.074 Uiso calc 0.124(3) C 6
C C7C_1 0.5413(19) 0.2879(17) 0.3480(12) 0.038(3) Uani d 0.124(3) C 6
H H7E_1 0.585019 0.254168 0.315929 0.046 Uiso calc 0.124(3) C 6
H H7F_1 0.503187 0.334590 0.329331 0.046 Uiso calc 0.124(3) C 6
C C8C_1 0.609(3) 0.344(3) 0.4121(18) 0.043(6) Uani d 0.124(3) C 6
H H8G_1 0.661354 0.385479 0.403359 0.065 Uiso calc 0.124(3) C 6
H H8H_1 0.642520 0.298933 0.433352 0.065 Uiso calc 0.124(3) C 6
H H8I_1 0.567796 0.386187 0.442050 0.065 Uiso calc 0.124(3) C 6
C C9C_1 0.5232(14) 0.1369(15) 0.3763(12) 0.044(3) Uani d 0.124(3) C 6
H H9E_1 0.559129 0.098657 0.340721 0.052 Uiso calc 0.124(3) C 6
H H9F_1 0.575862 0.170770 0.416452 0.052 Uiso calc 0.124(3) C 6
C C10C_1 0.4540(19) 0.0684(17) 0.3931(15) 0.051(4) Uani d 0.124(3) C 6
H H10G_1 0.438732 0.006901 0.355556 0.077 Uiso calc 0.124(3) C 6
H H10H_1 0.389791 0.098604 0.401213 0.077 Uiso calc 0.124(3) C 6
H H10I_1 0.487962 0.054856 0.433398 0.077 Uiso calc 0.124(3) C 6
N N1_2 0.07478(15) 1.12408(15) 0.53235(10) 0.0357(4) Uani d 1 . .
H H1_2 0.034909 1.165760 0.553889 0.043 Uiso calc 1 . .
N N2_2 0.11162(14) 1.05149(15) 0.55370(10) 0.0342(4) Uani d 1 . .
N N3_2 0.08130(15) 1.04713(16) 0.60606(11) 0.0380(5) Uani d 1 . .
N N4_2 0.07065(14) 1.19234(15) 0.44277(10) 0.0345(4) Uani d 1 . .
N N5_2 0.16627(15) 1.06873(17) 0.44163(11) 0.0409(5) Uani d 1 . .
H H5_2 0.196614 1.022469 0.454839 0.049 Uiso calc 1 . .
N N6_2 0.17604(16) 1.08954(18) 0.38498(12) 0.0444(5) Uani d 1 . .
N N7_2 0.10106(16) 1.20785(18) 0.33730(12) 0.0459(6) Uani d 1 . .
N N8_2 0.10624(16) 0.94789(17) 0.67810(11) 0.0428(5) Uani d 1 . .
N N9_2 0.18449(15) 0.90478(16) 0.59165(11) 0.0384(5) Uani d 1 . .
H H9_2 0.205640 0.905982 0.554996 0.046 Uiso calc 1 . .
N N10_2 0.20848(16) 0.83875(17) 0.62341(12) 0.0430(5) Uani d 1 . .
N N11_2 0.16686(19) 0.8182(2) 0.72367(13) 0.0540(6) Uani d 1 . .
C C1_2 0.10329(16) 1.12954(18) 0.47425(12) 0.0333(5) Uani d 1 . .
C C2_2 0.11775(17) 1.1624(2) 0.38938(13) 0.0385(6) Uani d 1 . .
C C3_2 0.12353(18) 0.96862(19) 0.62409(12) 0.0371(5) Uani d 1 . .
C C4_2 0.16020(19) 0.8689(2) 0.67399(14) 0.0422(6) Uani d 1 . .
O O1_2 0.04829(17) 1.27760(16) 0.34627(11) 0.0563(6) Uani d 1 . .
O O2_2 0.13748(18) 1.17290(18) 0.28670(12) 0.0655(7) Uani d 1 . .
O O3_2 0.1258(2) 0.8522(2) 0.77171(13) 0.0792(8) Uani d 1 . .
O O4_2 0.21214(18) 0.7430(2) 0.71321(14) 0.0768(8) Uani d 1 . .
N N12_2 0.32241(16) 0.87547(16) 0.45266(12) 0.0403(5) Uani d 1 . .
O O5_2 0.24569(15) 0.91202(15) 0.47540(11) 0.0515(5) Uani d 1 . .
O O6_2 0.36119(17) 0.80825(16) 0.47090(12) 0.0616(6) Uani d 1 . .
O O7_2 0.35823(19) 0.90722(18) 0.41271(13) 0.0689(7) Uani d 1 . .
N N13_2 0.48208(16) 0.71740(16) 0.36795(13) 0.0470(6) Uani d 1 . .
H H13_2 0.451695 0.758249 0.406294 0.056 Uiso calc 1 . .
C C5_2 0.3940(2) 0.6772(2) 0.31061(18) 0.0573(8) Uani d 1 . .
H H5A_2 0.340801 0.644046 0.325488 0.069 Uiso calc 1 . .
H H5B_2 0.363119 0.732486 0.298079 0.069 Uiso calc 1 . .
C C6_2 0.4232(3) 0.6069(3) 0.25064(19) 0.0724(10) Uani d 1 . .
H H6A_2 0.363730 0.588534 0.213739 0.109 Uiso calc 1 . .
H H6B_2 0.445824 0.548150 0.261040 0.109 Uiso calc 1 . .
H H6C_2 0.479287 0.637576 0.237433 0.109 Uiso calc 1 . .
C C7_2 0.5563(2) 0.7860(2) 0.35432(16) 0.0519(7) Uani d 1 . .
H H7A_2 0.599159 0.747135 0.323461 0.062 Uiso calc 1 . .
H H7B_2 0.517283 0.828296 0.331839 0.062 Uiso calc 1 . .
C C8_2 0.6247(2) 0.8493(2) 0.41722(19) 0.0628(9) Uani d 1 . .
H H8A_2 0.667128 0.807929 0.437934 0.094 Uiso calc 1 . .
H H8B_2 0.582523 0.886327 0.448511 0.094 Uiso calc 1 . .
H H8C_2 0.669264 0.895121 0.406377 0.094 Uiso calc 1 . .
C C9_2 0.5357(2) 0.6403(2) 0.39176(19) 0.0569(8) Uani d 1 . .
H H9A_2 0.590528 0.672838 0.430934 0.068 Uiso calc 1 . .
H H9B_2 0.568759 0.598837 0.355714 0.068 Uiso calc 1 . .
C C10_2 0.4637(3) 0.5756(3) 0.4113(2) 0.0803(12) Uani d 1 . .
H H10A_2 0.424912 0.616692 0.443202 0.120 Uiso calc 1 . .
H H10B_2 0.503751 0.532887 0.432057 0.120 Uiso calc 1 . .
H H10C_2 0.415937 0.535268 0.371152 0.120 Uiso calc 1 . .
N N1_3 0.42161(16) 0.59655(18) -0.02713(12) 0.0445(5) Uani d 1 . .
H H1_3 0.461132 0.620267 -0.048687 0.053 Uiso calc 1 . .
N N2_3 0.38328(15) 0.50272(18) -0.04974(12) 0.0428(5) Uani d 1 . .
N N3_3 0.41058(16) 0.45159(19) -0.10362(12) 0.0449(5) Uani d 1 . .
N N4_3 0.43110(16) 0.74544(19) 0.06459(12) 0.0463(6) Uani d 1 . .
N N5_3 0.33233(17) 0.6203(2) 0.06451(13) 0.0509(6) Uani d 1 . .
H H5_3 0.299832 0.561416 0.050406 0.061 Uiso calc 1 . .
N N6_3 0.32615(18) 0.6907(2) 0.12217(14) 0.0543(6) Uani d 1 . .
N N7_3 0.4064(2) 0.8541(2) 0.17197(14) 0.0605(7) Uani d 1 . .
N N8_3 0.38474(17) 0.28398(19) -0.17450(12) 0.0469(6) Uani d 1 . .
N N9_3 0.30718(18) 0.31847(19) -0.08839(12) 0.0498(6) Uani d 1 . .
H H9_3 0.285985 0.353667 -0.051991 0.060 Uiso calc 1 . .
N N10_3 0.28371(19) 0.2216(2) -0.11856(13) 0.0543(6) Uani d 1 . .
N N11_3 0.32564(18) 0.1083(2) -0.21709(13) 0.0525(6) Uani d 1 . .
C C1_3 0.39576(18) 0.6534(2) 0.03144(15) 0.0440(6) Uani d 1 . .
C C2_3 0.3862(2) 0.7620(2) 0.11874(15) 0.0492(7) Uani d 1 . .
C C3_3 0.36793(19) 0.3543(2) -0.12184(14) 0.0436(6) Uani d 1 . .
C C4_3 0.3317(2) 0.2063(2) -0.16954(15) 0.0484(7) Uani d 1 . .
O O1_3 0.3756(2) 0.8628(2) 0.22487(13) 0.0822(8) Uani d 1 . .
O O2_3 0.45673(19) 0.91903(18) 0.16203(12) 0.0705(7) Uani d 1 . .
O O3_3 0.28605(19) 0.04050(19) -0.20312(12) 0.0718(7) Uani d 1 . .
O O4_3 0.3611(2) 0.09774(18) -0.26727(13) 0.0700(7) Uani d 1 . .
N N12_3 0.17137(18) 0.4149(2) 0.05267(13) 0.0490(6) Uani d 1 . .
O O5_3 0.24180(19) 0.43224(18) 0.02420(13) 0.0723(7) Uani d 1 . .
O O6_3 0.1325(2) 0.33120(19) 0.03756(14) 0.0758(7) Uani d 1 . .
O O7_3 0.1440(2) 0.4814(2) 0.09656(15) 0.0825(8) Uani d 1 . .
N N13_3 0.01094(15) 0.35366(16) 0.15087(10) 0.0369(5) Uani d 1 . .
H H13_3 0.060601 0.367247 0.123769 0.044 Uiso calc 1 . .
C C5_3 0.0710(3) 0.3627(3) 0.21891(17) 0.0715(10) Uani d 1 . .
H H5A_3 0.022693 0.353154 0.247418 0.086 Uiso calc 1 . .
H H5B_3 0.118144 0.309517 0.214306 0.086 Uiso calc 1 . .
C C6_3 0.1319(3) 0.4579(4) 0.2532(2) 0.1016(17) Uani d 1 . .
H H6A_3 0.181426 0.452864 0.291428 0.152 Uiso calc 1 . .
H H6B_3 0.085802 0.508878 0.269046 0.152 Uiso calc 1 . .
H H6C_3 0.168803 0.475036 0.221718 0.152 Uiso calc 1 . .
C C7_3 -0.0681(2) 0.4273(2) 0.15365(15) 0.0500(7) Uani d 1 . .
H H7A_3 -0.120441 0.412733 0.178026 0.060 Uiso calc 1 . .
H H7B_3 -0.034265 0.493430 0.179645 0.060 Uiso calc 1 . .
C C8_3 -0.1210(2) 0.4292(2) 0.08657(17) 0.0551(8) Uani d 1 . .
H H8A_3 -0.162016 0.486116 0.092297 0.083 Uiso calc 1 . .
H H8B_3 -0.166159 0.368881 0.063961 0.083 Uiso calc 1 . .
H H8C_3 -0.069602 0.433757 0.059408 0.083 Uiso calc 1 . .
C C9_3 -0.0372(2) 0.2519(2) 0.11578(17) 0.0504(7) Uani d 1 . .
H H9A_3 -0.077160 0.248981 0.071511 0.061 Uiso calc 1 . .
H H9B_3 -0.085861 0.236230 0.142182 0.061 Uiso calc 1 . .
C C10_3 0.0393(3) 0.1755(2) 0.10564(19) 0.0597(8) Uani d 1 . .
H H10A_3 0.064973 0.164542 0.148351 0.090 Uiso calc 1 . .
H H10B_3 0.096768 0.198221 0.089218 0.090 Uiso calc 1 . .
H H10C_3 0.005959 0.114054 0.072723 0.090 Uiso calc 1 . .
N N1_4 0.44069(16) 1.08429(16) -0.04471(11) 0.0384(5) Uani d 1 . .
H H1_4 0.487319 1.105894 -0.062794 0.046 Uiso calc 1 . .
N N2_4 0.40331(15) 0.99038(16) -0.06630(11) 0.0367(5) Uani d 1 . .
N N3_4 0.44049(15) 0.93620(16) -0.11519(11) 0.0387(5) Uani d 1 . .
N N4_4 0.43051(15) 1.23836(16) 0.03830(11) 0.0387(5) Uani d 1 . .
N N5_4 0.32823(15) 1.11255(17) 0.03422(12) 0.0416(5) Uani d 1 . .
H H5_4 0.298817 1.052399 0.020607 0.050 Uiso calc 1 . .
N N6_4 0.30723(16) 1.18724(17) 0.08510(12) 0.0454(5) Uani d 1 . .
N N7_4 0.37655(18) 1.35449(18) 0.13303(13) 0.0508(6) Uani d 1 . .
N N8_4 0.41790(16) 0.76781(17) -0.18395(11) 0.0394(5) Uani d 1 . .
N N9_4 0.33162(15) 0.80481(16) -0.10139(11) 0.0400(5) Uani d 1 . .
H H9_4 0.308221 0.840643 -0.066084 0.048 Uiso calc 1 . .
N N10_4 0.30752(16) 0.70805(16) -0.13165(12) 0.0419(5) Uani d 1 . .
N N11_4 0.35635(18) 0.59420(18) -0.22857(13) 0.0475(6) Uani d 1 . .
C C1_4 0.40172(16) 1.14436(19) 0.00721(13) 0.0347(5) Uani d 1 . .
C C2_4 0.36988(18) 1.2590(2) 0.08435(14) 0.0400(6) Uani d 1 . .
C C3_4 0.39662(17) 0.83937(19) -0.13265(13) 0.0367(5) Uani d 1 . .
C C4_4 0.36125(19) 0.6915(2) -0.18002(13) 0.0391(6) Uani d 1 . .
O O1_4 0.3177(2) 1.36992(17) 0.17246(14) 0.0772(8) Uani d 1 . .
O O2_4 0.44388(17) 1.41447(16) 0.13289(12) 0.0633(6) Uani d 1 . .
O O3_4 0.30323(17) 0.52957(16) -0.22050(12) 0.0634(6) Uani d 1 . .
O O4_4 0.4056(2) 0.58404(17) -0.27334(11) 0.0644(6) Uani d 1 . .
N N12_4 0.20162(18) 0.90173(19) 0.04309(13) 0.0487(6) Uani d 1 . .
O O5_4 0.25448(18) 0.92206(16) 0.00533(12) 0.0636(6) Uani d 1 . .
O O6_4 0.1838(2) 0.81661(19) 0.04000(14) 0.0829(8) Uani d 1 . .
O O7_4 0.1651(3) 0.9697(2) 0.08166(17) 0.0990(10) Uani d 1 . .
N N13_4 0.0330(9) 0.8640(7) 0.1444(7) 0.0446(16) Uani d 0.374(3) D 1
H H13_4 0.053493 0.856709 0.100267 0.054 Uiso calc 0.374(3) D 1
C C5_4 -0.0339(12) 0.9494(10) 0.1549(8) 0.045(2) Uani d 0.374(3) D 1
H H5A_4 0.011335 1.010955 0.169747 0.054 Uiso calc 0.374(3) D 1
H H5B_4 -0.070496 0.950329 0.191847 0.054 Uiso calc 0.374(3) D 1
C C6_4 -0.1129(14) 0.9493(14) 0.0945(7) 0.048(3) Uani d 0.374(3) D 1
H H6A_4 -0.173305 0.905656 0.090284 0.072 Uiso calc 0.374(3) D 1
H H6B_4 -0.083003 0.926173 0.053968 0.072 Uiso calc 0.374(3) D 1
H H6C_4 -0.133386 1.016087 0.100294 0.072 Uiso calc 0.374(3) D 1
C C7_4 -0.0250(8) 0.7695(7) 0.1339(5) 0.0479(19) Uani d 0.374(3) D 1
H H7A_4 -0.047353 0.775265 0.176809 0.057 Uiso calc 0.374(3) D 1
H H7B_4 -0.088316 0.766732 0.100946 0.057 Uiso calc 0.374(3) D 1
C C8_4 0.0138(14) 0.6741(10) 0.1126(12) 0.075(4) Uani d 0.374(3) D 1
H H8A_4 -0.043342 0.623274 0.099190 0.112 Uiso calc 0.374(3) D 1
H H8B_4 0.063273 0.665539 0.149690 0.112 Uiso calc 0.374(3) D 1
H H8C_4 0.047835 0.668690 0.074448 0.112 Uiso calc 0.374(3) D 1
C C9_4 0.1334(7) 0.8835(8) 0.1935(5) 0.067(2) Uani d 0.374(3) D 1
H H9A_4 0.176785 0.827936 0.180750 0.080 Uiso calc 0.374(3) D 1
H H9B_4 0.171402 0.943926 0.194142 0.080 Uiso calc 0.374(3) D 1
C C10_4 0.1086(11) 0.8946(10) 0.2576(6) 0.082(3) Uani d 0.374(3) D 1
H H10A_4 0.052191 0.846223 0.252914 0.123 Uiso calc 0.374(3) D 1
H H10B_4 0.087492 0.960907 0.276497 0.123 Uiso calc 0.374(3) D 1
H H10C_4 0.169022 0.884375 0.287513 0.123 Uiso calc 0.374(3) D 1
N N13B_4 -0.0317(7) 0.8594(6) 0.1597(4) 0.0504(15) Uani d 0.307(3) E 2
H H13B_4 -0.100953 0.831891 0.161133 0.060 Uiso calc 0.307(3) E 2
C C5B_4 0.0383(8) 0.8723(8) 0.2281(5) 0.0584(19) Uani d 0.307(3) E 2
H H5C_4 0.016772 0.929409 0.261527 0.070 Uiso calc 0.307(3) E 2
H H5D_4 0.023398 0.813792 0.241076 0.070 Uiso calc 0.307(3) E 2
C C6B_4 0.1540(10) 0.8866(10) 0.2354(7) 0.071(3) Uani d 0.307(3) E 2
H H6D_4 0.171567 0.944677 0.223461 0.106 Uiso calc 0.307(3) E 2
H H6E_4 0.178670 0.828651 0.205421 0.106 Uiso calc 0.307(3) E 2
H H6F_4 0.186623 0.895725 0.281850 0.106 Uiso calc 0.307(3) E 2
C C7B_4 -0.0457(18) 0.9514(11) 0.1441(9) 0.045(2) Uani d 0.307(3) E 2
H H7C_4 0.022460 0.986542 0.150993 0.054 Uiso calc 0.307(3) E 2
H H7D_4 -0.085624 0.993709 0.175484 0.054 Uiso calc 0.307(3) E 2
C C8B_4 -0.100(2) 0.935(2) 0.0739(10) 0.060(4) Uani d 0.307(3) E 2
H H8D_4 -0.156413 0.883721 0.062215 0.090 Uiso calc 0.307(3) E 2
H H8E_4 -0.051510 0.914107 0.043201 0.090 Uiso calc 0.307(3) E 2
H H8F_4 -0.127584 0.995983 0.070224 0.090 Uiso calc 0.307(3) E 2
C C9B_4 0.0106(10) 0.7847(8) 0.1063(6) 0.062(2) Uani d 0.307(3) E 2
H H9C_4 0.070851 0.816080 0.096606 0.075 Uiso calc 0.307(3) E 2
H H9D_4 -0.042155 0.763629 0.064752 0.075 Uiso calc 0.307(3) E 2
C C10B_4 0.0431(16) 0.6943(10) 0.1248(10) 0.060(4) Uani d 0.307(3) E 2
H H10D_4 0.086476 0.657919 0.094153 0.090 Uiso calc 0.307(3) E 2
H H10E_4 -0.018118 0.652158 0.121356 0.090 Uiso calc 0.307(3) E 2
H H10F_4 0.081899 0.714727 0.170941 0.090 Uiso calc 0.307(3) E 2
N N13C_4 0.0348(11) 0.8469(9) 0.1473(7) 0.0451(17) Uani d 0.318(3) F 3
H H13C_4 0.082297 0.858973 0.118439 0.054 Uiso calc 0.318(3) F 3
C C5C_4 -0.0460(12) 0.9206(10) 0.1532(8) 0.049(2) Uani d 0.318(3) F 3
H H5E_4 -0.096652 0.904735 0.178228 0.059 Uiso calc 0.318(3) F 3
H H5F_4 -0.012831 0.987087 0.178767 0.059 Uiso calc 0.318(3) F 3
C C6C_4 -0.101(2) 0.920(2) 0.0853(12) 0.057(4) Uani d 0.318(3) F 3
H H6G_4 -0.133110 0.854343 0.059636 0.085 Uiso calc 0.318(3) F 3
H H6H_4 -0.051550 0.939251 0.061287 0.085 Uiso calc 0.318(3) F 3
H H6I_4 -0.154015 0.967105 0.090963 0.085 Uiso calc 0.318(3) F 3
C C7C_4 -0.0267(10) 0.7492(9) 0.1120(7) 0.051(2) Uani d 0.318(3) F 3
H H7E_4 -0.076570 0.738683 0.139350 0.061 Uiso calc 0.318(3) F 3
H H7F_4 -0.065711 0.749198 0.068178 0.061 Uiso calc 0.318(3) F 3
C C8C_4 0.0431(15) 0.6688(13) 0.1017(11) 0.060(3) Uani d 0.318(3) F 3
H H8G_4 0.004252 0.607114 0.073034 0.090 Uiso calc 0.318(3) F 3
H H8H_4 0.073210 0.662070 0.145146 0.090 Uiso calc 0.318(3) F 3
H H8I_4 0.098126 0.683980 0.080131 0.090 Uiso calc 0.318(3) F 3
C C9C_4 0.0970(9) 0.8364(9) 0.2104(6) 0.067(2) Uani d 0.318(3) F 3
H H9E_4 0.050669 0.816501 0.236561 0.080 Uiso calc 0.318(3) F 3
H H9F_4 0.145269 0.784929 0.198618 0.080 Uiso calc 0.318(3) F 3
C C10C_4 0.1551(14) 0.9309(11) 0.2511(9) 0.091(4) Uani d 0.318(3) F 3
H H10G_4 0.107815 0.983039 0.258742 0.136 Uiso calc 0.318(3) F 3
H H10H_4 0.206911 0.946353 0.227276 0.136 Uiso calc 0.318(3) F 3
H H10I_4 0.189265 0.926076 0.294307 0.136 Uiso calc 0.318(3) F 3
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
N1_1 0.0346(10) 0.0353(12) 0.0364(11) 0.0116(8) 0.0099(9) 0.0071(9)
N2_1 0.0306(9) 0.0331(11) 0.0333(11) 0.0054(8) 0.0054(8) 0.0041(8)
N3_1 0.0346(10) 0.0344(11) 0.0365(11) 0.0100(8) 0.0055(9) 0.0061(9)
N4_1 0.0276(9) 0.0448(13) 0.0382(12) 0.0103(8) 0.0061(8) 0.0105(9)
N5_1 0.0287(9) 0.0478(13) 0.0415(12) 0.0131(9) 0.0092(9) 0.0140(10)
N6_1 0.0330(10) 0.0575(15) 0.0436(13) 0.0150(10) 0.0116(9) 0.0182(11)
N7_1 0.0399(12) 0.0732(18) 0.0526(15) 0.0240(12) 0.0183(11) 0.0299(13)
N8_1 0.0350(10) 0.0383(12) 0.0347(11) 0.0099(8) 0.0092(9) 0.0067(9)
N9_1 0.0374(10) 0.0360(12) 0.0385(12) 0.0132(8) 0.0140(9) 0.0095(9)
N10_1 0.0382(11) 0.0401(13) 0.0460(13) 0.0125(9) 0.0135(10) 0.0117(10)
N11_1 0.0426(11) 0.0427(13) 0.0426(13) 0.0080(10) 0.0088(10) 0.0127(10)
C1_1 0.0250(10) 0.0346(13) 0.0369(13) 0.0050(9) 0.0038(9) 0.0044(10)
C2_1 0.0267(10) 0.0526(16) 0.0405(14) 0.0105(10) 0.0070(10) 0.0166(12)
C3_1 0.0310(11) 0.0325(13) 0.0332(13) 0.0076(9) 0.0071(10) 0.0026(10)
C4_1 0.0344(11) 0.0353(14) 0.0369(13) 0.0076(10) 0.0074(10) 0.0062(10)
O1_1 0.0547(12) 0.0852(17) 0.0589(14) 0.0395(11) 0.0235(10) 0.0386(12)
O2_1 0.0782(16) 0.126(2) 0.0856(18) 0.0631(16) 0.0565(15) 0.0700(17)
O3_1 0.0925(17) 0.0591(14) 0.0520(13) 0.0229(12) 0.0354(13) 0.0231(11)
O4_1 0.0516(11) 0.0469(12) 0.0584(13) 0.0162(9) 0.0073(10) 0.0214(10)
N12_1 0.0522(13) 0.0388(14) 0.0504(15) 0.0013(10) 0.0241(11) 0.0036(11)
O5_1 0.0652(12) 0.0572(13) 0.0538(12) 0.0349(10) 0.0317(10) 0.0213(10)
O6_1 0.0804(16) 0.0407(13) 0.098(2) 0.0141(11) 0.0365(15) 0.0105(12)
O7_1 0.200(4) 0.092(2) 0.0688(19) -0.002(2) 0.082(2) 0.0113(16)
N13_1 0.035(2) 0.045(2) 0.0338(19) 0.0102(17) 0.0133(18) 0.0116(17)
C5_1 0.049(3) 0.062(3) 0.043(3) 0.003(3) 0.005(2) 0.005(3)
C6_1 0.054(4) 0.107(6) 0.053(5) -0.010(5) 0.012(4) 0.027(5)
C7_1 0.045(2) 0.049(3) 0.042(3) 0.005(3) 0.014(2) 0.019(2)
C8_1 0.056(5) 0.040(4) 0.067(5) -0.001(3) 0.006(4) 0.022(4)
C9_1 0.038(2) 0.035(3) 0.045(3) 0.012(2) 0.017(2) 0.017(2)
C10_1 0.044(3) 0.033(3) 0.080(4) 0.011(2) 0.014(3) 0.012(3)
N13B_1 0.030(2) 0.040(2) 0.037(2) 0.0073(19) 0.0118(19) 0.010(2)
C5B_1 0.041(3) 0.038(3) 0.048(3) 0.011(2) 0.004(2) 0.012(2)
C6B_1 0.069(5) 0.048(5) 0.056(5) -0.006(4) 0.004(4) 0.024(4)
C7B_1 0.033(3) 0.038(3) 0.041(3) 0.008(2) 0.021(2) 0.008(2)
C8B_1 0.043(4) 0.036(5) 0.037(5) 0.007(4) 0.010(4) 0.003(4)
C9B_1 0.032(3) 0.053(4) 0.042(3) 0.009(3) 0.008(3) 0.007(3)
C10B_1 0.040(3) 0.050(4) 0.036(4) 0.007(3) 0.015(3) 0.010(3)
N13C_1 0.038(3) 0.043(3) 0.040(3) 0.008(3) 0.012(3) 0.012(3)
C5C_1 0.040(4) 0.046(4) 0.044(4) 0.008(4) 0.005(4) 0.013(4)
C6C_1 0.041(7) 0.063(8) 0.038(7) 0.007(8) 0.013(6) 0.004(7)
C7C_1 0.037(4) 0.040(4) 0.041(4) 0.005(4) 0.021(4) 0.012(4)
C8C_1 0.041(9) 0.040(9) 0.050(9) 0.003(8) 0.011(8) 0.015(8)
C9C_1 0.040(4) 0.043(4) 0.050(4) 0.012(4) 0.012(4) 0.015(4)
C10C_1 0.057(9) 0.031(8) 0.067(9) 0.004(8) 0.009(8) 0.020(7)
N1_2 0.0332(10) 0.0390(12) 0.0353(11) 0.0096(8) 0.0081(9) 0.0111(9)
N2_2 0.0289(9) 0.0376(12) 0.0332(11) 0.0035(8) 0.0034(8) 0.0084(9)
N3_2 0.0358(10) 0.0396(12) 0.0359(12) 0.0052(8) 0.0065(9) 0.0083(9)
N4_2 0.0274(9) 0.0392(12) 0.0374(11) 0.0083(8) 0.0082(8) 0.0112(9)
N5_2 0.0343(10) 0.0488(13) 0.0472(13) 0.0170(9) 0.0163(9) 0.0207(10)
N6_2 0.0366(11) 0.0517(14) 0.0563(14) 0.0180(10) 0.0218(10) 0.0256(11)
N7_2 0.0376(11) 0.0563(15) 0.0576(15) 0.0196(10) 0.0251(11) 0.0284(12)
N8_2 0.0401(11) 0.0520(14) 0.0339(12) -0.0018(10) 0.0024(9) 0.0131(10)
N9_2 0.0345(10) 0.0425(13) 0.0410(12) 0.0047(9) 0.0088(9) 0.0165(10)
N10_2 0.0356(10) 0.0450(13) 0.0520(14) 0.0032(9) 0.0045(10) 0.0226(11)
N11_2 0.0492(13) 0.0650(18) 0.0520(16) -0.0094(12) -0.0026(12) 0.0321(13)
C1_2 0.0254(10) 0.0348(13) 0.0374(13) 0.0052(9) 0.0055(9) 0.0083(10)
C2_2 0.0270(10) 0.0453(15) 0.0488(16) 0.0107(10) 0.0135(10) 0.0191(12)
C3_2 0.0304(11) 0.0428(15) 0.0333(13) -0.0021(10) 0.0020(10) 0.0077(10)
C4_2 0.0362(12) 0.0478(16) 0.0407(15) -0.0072(11) -0.0039(11) 0.0178(12)
O1_2 0.0649(13) 0.0601(14) 0.0655(14) 0.0341(11) 0.0348(11) 0.0367(11)
O2_2 0.0715(14) 0.0854(17) 0.0681(15) 0.0419(13) 0.0492(13) 0.0432(13)
O3_2 0.119(2) 0.0734(17) 0.0539(15) -0.0083(15) 0.0230(15) 0.0307(13)
O4_2 0.0556(13) 0.101(2) 0.099(2) 0.0173(13) 0.0058(13) 0.0722(17)
N12_2 0.0394(11) 0.0332(12) 0.0488(13) 0.0107(9) 0.0124(10) 0.0110(10)
O5_2 0.0536(11) 0.0543(13) 0.0625(13) 0.0291(9) 0.0325(10) 0.0284(10)
O6_2 0.0637(13) 0.0515(13) 0.0805(16) 0.0272(10) 0.0209(12) 0.0310(12)
O7_2 0.0726(15) 0.0708(16) 0.0896(18) 0.0297(12) 0.0510(14) 0.0424(14)
N13_2 0.0375(11) 0.0349(12) 0.0720(17) 0.0096(9) 0.0225(11) 0.0150(11)
C5_2 0.0410(14) 0.0518(19) 0.086(2) 0.0040(13) 0.0179(15) 0.0283(17)
C6_2 0.077(2) 0.065(2) 0.074(2) -0.0016(18) 0.017(2) 0.0193(19)
C7_2 0.0435(14) 0.0425(16) 0.073(2) 0.0004(12) 0.0264(14) 0.0151(14)
C8_2 0.0475(16) 0.0489(19) 0.089(3) 0.0013(13) 0.0141(16) 0.0173(17)
C9_2 0.0413(14) 0.0407(17) 0.089(2) 0.0137(12) 0.0151(15) 0.0181(16)
C10_2 0.062(2) 0.057(2) 0.141(4) 0.0161(17) 0.021(2) 0.056(2)
N1_3 0.0358(10) 0.0583(15) 0.0476(14) -0.0060(10) 0.0066(10) 0.0298(11)
N2_3 0.0315(10) 0.0582(15) 0.0451(13) -0.0040(9) 0.0019(9) 0.0290(11)
N3_3 0.0329(10) 0.0616(15) 0.0487(14) -0.0059(10) 0.0047(10) 0.0320(12)
N4_3 0.0322(10) 0.0618(16) 0.0499(14) -0.0036(10) 0.0093(10) 0.0246(12)
N5_3 0.0394(11) 0.0642(17) 0.0557(15) -0.0065(11) 0.0153(11) 0.0257(13)
N6_3 0.0442(12) 0.0648(17) 0.0604(16) -0.0051(11) 0.0196(12) 0.0247(13)
N7_3 0.0539(14) 0.0701(19) 0.0599(17) -0.0105(13) 0.0213(13) 0.0196(14)
N8_3 0.0374(11) 0.0616(16) 0.0484(14) -0.0034(10) 0.0094(10) 0.0270(12)
N9_3 0.0490(13) 0.0593(16) 0.0471(14) -0.0101(11) 0.0165(11) 0.0227(12)
N10_3 0.0492(13) 0.0653(18) 0.0518(15) -0.0118(12) 0.0163(12) 0.0211(13)
N11_3 0.0406(12) 0.0695(18) 0.0495(15) -0.0043(11) 0.0080(11) 0.0228(13)
C1_3 0.0282(11) 0.0578(18) 0.0554(17) -0.0030(11) 0.0059(11) 0.0326(14)
C2_3 0.0346(13) 0.066(2) 0.0521(17) -0.0039(12) 0.0121(12) 0.0252(15)
C3_3 0.0327(12) 0.0636(19) 0.0415(15) -0.0061(11) 0.0036(11) 0.0293(14)
C4_3 0.0360(13) 0.068(2) 0.0480(17) -0.0045(12) 0.0072(12) 0.0290(15)
O1_3 0.0911(18) 0.096(2) 0.0613(15) -0.0204(15) 0.0379(14) 0.0169(14)
O2_3 0.0734(15) 0.0684(16) 0.0707(16) -0.0230(12) 0.0284(13) 0.0179(12)
O3_3 0.0697(14) 0.0760(17) 0.0613(15) -0.0302(13) 0.0108(12) 0.0132(12)
O4_3 0.0821(16) 0.0715(16) 0.0759(17) 0.0240(13) 0.0465(14) 0.0333(13)
N12_3 0.0429(12) 0.0592(16) 0.0599(16) 0.0023(11) 0.0192(11) 0.0353(13)
O5_3 0.0796(16) 0.0700(16) 0.0761(16) -0.0151(12) 0.0490(14) 0.0192(13)
O6_3 0.0810(16) 0.0642(16) 0.101(2) -0.0041(13) 0.0344(15) 0.0453(15)
O7_3 0.0737(16) 0.0825(19) 0.099(2) 0.0089(14) 0.0528(16) 0.0206(16)
N13_3 0.0361(10) 0.0414(12) 0.0379(12) 0.0003(9) 0.0113(9) 0.0171(9)
C5_3 0.067(2) 0.105(3) 0.047(2) 0.003(2) 0.0034(17) 0.0349(19)
C6_3 0.060(2) 0.150(5) 0.055(2) 0.018(2) 0.0049(18) -0.021(3)
C7_3 0.0465(14) 0.0437(17) 0.0593(19) 0.0076(12) 0.0206(14) 0.0099(13)
C8_3 0.0448(15) 0.0477(18) 0.076(2) 0.0093(13) 0.0060(15) 0.0273(16)
C9_3 0.0439(14) 0.0377(15) 0.075(2) 0.0001(11) 0.0171(14) 0.0231(14)
C10_3 0.0618(18) 0.0447(18) 0.084(2) 0.0073(14) 0.0255(17) 0.0304(17)
N1_4 0.0356(10) 0.0427(13) 0.0399(12) -0.0029(9) 0.0095(9) 0.0163(10)
N2_4 0.0300(9) 0.0396(12) 0.0415(12) -0.0013(8) 0.0017(9) 0.0171(9)
N3_4 0.0339(10) 0.0394(12) 0.0431(12) -0.0016(8) 0.0051(9) 0.0148(10)
N4_4 0.0327(10) 0.0429(13) 0.0428(12) -0.0006(9) 0.0097(9) 0.0156(10)
N5_4 0.0307(10) 0.0413(13) 0.0534(14) -0.0013(9) 0.0112(9) 0.0147(10)
N6_4 0.0350(10) 0.0437(13) 0.0587(15) -0.0006(9) 0.0182(10) 0.0135(11)
N7_4 0.0441(12) 0.0487(15) 0.0618(16) -0.0005(10) 0.0255(12) 0.0132(12)
N8_4 0.0376(10) 0.0443(13) 0.0367(12) 0.0020(9) 0.0077(9) 0.0133(10)
N9_4 0.0351(10) 0.0414(13) 0.0461(13) 0.0032(9) 0.0117(9) 0.0156(10)
N10_4 0.0384(11) 0.0390(13) 0.0483(13) 0.0025(9) 0.0081(10) 0.0142(10)
N11_4 0.0433(12) 0.0443(14) 0.0506(15) 0.0023(10) 0.0019(11) 0.0128(11)
C1_4 0.0246(10) 0.0427(14) 0.0398(14) -0.0010(9) 0.0031(9) 0.0192(11)
C2_4 0.0304(11) 0.0417(15) 0.0486(16) 0.0022(10) 0.0117(11) 0.0133(12)
C3_4 0.0294(11) 0.0452(15) 0.0380(14) 0.0019(10) 0.0037(10) 0.0184(11)
C4_4 0.0352(12) 0.0418(15) 0.0390(14) 0.0041(10) 0.0025(11) 0.0132(11)
O1_4 0.0787(16) 0.0569(15) 0.0968(19) -0.0040(12) 0.0603(15) 0.0035(13)
O2_4 0.0640(13) 0.0501(13) 0.0722(15) -0.0165(10) 0.0335(12) 0.0051(11)
O3_4 0.0535(12) 0.0487(13) 0.0742(16) -0.0084(10) 0.0066(11) 0.0039(11)
O4_4 0.0932(17) 0.0520(14) 0.0519(13) 0.0139(12) 0.0306(13) 0.0128(10)
N12_4 0.0477(13) 0.0485(15) 0.0520(15) -0.0070(11) 0.0101(11) 0.0194(12)
O5_4 0.0754(14) 0.0459(13) 0.0796(16) -0.0005(10) 0.0471(13) 0.0177(11)
O6_4 0.108(2) 0.0593(16) 0.0888(19) -0.0183(14) 0.0105(16) 0.0393(14)
O7_4 0.111(2) 0.0744(19) 0.114(2) -0.0064(16) 0.073(2) 0.0078(17)
N13_4 0.042(2) 0.045(3) 0.050(3) -0.004(3) 0.004(2) 0.023(2)
C5_4 0.056(4) 0.041(4) 0.046(4) -0.003(3) 0.006(3) 0.029(3)
C6_4 0.061(5) 0.056(7) 0.032(5) -0.015(5) 0.004(5) 0.025(5)
C7_4 0.045(3) 0.040(4) 0.058(4) 0.001(3) 0.017(3) 0.012(3)
C8_4 0.101(8) 0.047(6) 0.078(7) -0.002(6) 0.034(7) 0.013(6)
C9_4 0.072(4) 0.057(4) 0.064(4) -0.007(3) -0.001(4) 0.018(3)
C10_4 0.094(7) 0.057(6) 0.080(6) 0.029(5) 0.030(6) -0.008(5)
N13B_4 0.060(3) 0.043(3) 0.052(3) -0.001(3) 0.005(3) 0.024(2)
C5B_4 0.079(4) 0.048(4) 0.045(4) 0.024(3) 0.002(3) 0.014(3)
C6B_4 0.132(8) 0.036(6) 0.038(6) -0.030(6) 0.009(6) 0.010(5)
C7B_4 0.052(4) 0.045(4) 0.048(4) 0.003(3) 0.006(4) 0.029(3)
C8B_4 0.071(7) 0.068(8) 0.044(7) -0.014(7) -0.002(6) 0.031(6)
C9B_4 0.069(4) 0.056(4) 0.063(4) -0.008(4) 0.014(4) 0.020(3)
C10B_4 0.070(6) 0.022(5) 0.081(8) -0.014(5) 0.037(6) -0.005(5)
N13C_4 0.045(3) 0.050(3) 0.046(3) -0.011(3) 0.004(2) 0.027(3)
C5C_4 0.052(4) 0.055(5) 0.047(4) -0.006(4) 0.010(3) 0.028(4)
C6C_4 0.063(6) 0.065(8) 0.050(8) -0.015(6) 0.012(6) 0.030(6)
C7C_4 0.048(3) 0.046(4) 0.060(4) -0.010(3) 0.015(4) 0.017(4)
C8C_4 0.055(6) 0.046(7) 0.086(8) 0.001(6) 0.027(7) 0.024(6)
C9C_4 0.070(4) 0.070(4) 0.060(4) -0.006(4) 0.004(4) 0.024(3)
C10C_4 0.095(7) 0.073(8) 0.071(7) -0.014(7) -0.009(6) -0.012(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2_1 N1_1 C1_1 . . 115.87(19) ?
N2_1 N1_1 H1_1 . . 122.1 ?
C1_1 N1_1 H1_1 . . 122.1 ?
N3_1 N2_1 N1_1 . . 114.45(19) ?
N2_1 N3_1 C3_1 . . 109.35(19) ?
C1_1 N4_1 C2_1 . . 100.57(19) ?
C1_1 N5_1 N6_1 . . 109.5(2) ?
C1_1 N5_1 H5_1 . . 125.3 ?
N6_1 N5_1 H5_1 . . 125.3 ?
C2_1 N6_1 N5_1 . . 101.09(19) ?
O2_1 N7_1 O1_1 . . 124.5(2) ?
O2_1 N7_1 C2_1 . . 118.6(2) ?
O1_1 N7_1 C2_1 . . 117.0(2) ?
C3_1 N8_1 C4_1 . . 101.08(19) ?
N10_1 N9_1 C3_1 . . 109.8(2) ?
N10_1 N9_1 H9_1 . . 125.1 ?
C3_1 N9_1 H9_1 . . 125.1 ?
C4_1 N10_1 N9_1 . . 100.98(19) ?
O3_1 N11_1 O4_1 . . 124.9(2) ?
O3_1 N11_1 C4_1 . . 117.4(2) ?
O4_1 N11_1 C4_1 . . 117.7(2) ?
N4_1 C1_1 N5_1 . . 111.1(2) ?
N4_1 C1_1 N1_1 . . 125.8(2) ?
N5_1 C1_1 N1_1 . . 123.0(2) ?
N6_1 C2_1 N4_1 . . 117.8(2) ?
N6_1 C2_1 N7_1 . . 121.2(2) ?
N4_1 C2_1 N7_1 . . 120.9(2) ?
N8_1 C3_1 N9_1 . . 110.5(2) ?
N8_1 C3_1 N3_1 . . 122.9(2) ?
N9_1 C3_1 N3_1 . . 126.6(2) ?
N10_1 C4_1 N8_1 . . 117.7(2) ?
N10_1 C4_1 N11_1 . . 119.6(2) ?
N8_1 C4_1 N11_1 . . 122.7(2) ?
O7_1 N12_1 O6_1 . . 121.3(3) ?
O7_1 N12_1 O5_1 . . 118.6(3) ?
O6_1 N12_1 O5_1 . . 120.1(3) ?
C9_1 N13_1 C7_1 . . 112.9(4) ?
C9_1 N13_1 C5_1 . . 109.9(5) ?
C7_1 N13_1 C5_1 . . 113.1(5) ?
C9_1 N13_1 H13_1 . . 106.8 ?
C7_1 N13_1 H13_1 . . 106.8 ?
C5_1 N13_1 H13_1 . . 106.8 ?
C6_1 C5_1 N13_1 . . 112.2(6) ?
C6_1 C5_1 H5A_1 . . 109.2 ?
N13_1 C5_1 H5A_1 . . 109.2 ?
C6_1 C5_1 H5B_1 . . 109.2 ?
N13_1 C5_1 H5B_1 . . 109.2 ?
H5A_1 C5_1 H5B_1 . . 107.9 ?
C5_1 C6_1 H6A_1 . . 109.5 ?
C5_1 C6_1 H6B_1 . . 109.5 ?
H6A_1 C6_1 H6B_1 . . 109.5 ?
C5_1 C6_1 H6C_1 . . 109.5 ?
H6A_1 C6_1 H6C_1 . . 109.5 ?
H6B_1 C6_1 H6C_1 . . 109.5 ?
C8_1 C7_1 N13_1 . . 111.9(6) ?
C8_1 C7_1 H7A_1 . . 109.2 ?
N13_1 C7_1 H7A_1 . . 109.2 ?
C8_1 C7_1 H7B_1 . . 109.2 ?
N13_1 C7_1 H7B_1 . . 109.2 ?
H7A_1 C7_1 H7B_1 . . 107.9 ?
C7_1 C8_1 H8A_1 . . 109.5 ?
C7_1 C8_1 H8B_1 . . 109.5 ?
H8A_1 C8_1 H8B_1 . . 109.5 ?
C7_1 C8_1 H8C_1 . . 109.5 ?
H8A_1 C8_1 H8C_1 . . 109.5 ?
H8B_1 C8_1 H8C_1 . . 109.5 ?
N13_1 C9_1 C10_1 . . 112.4(5) ?
N13_1 C9_1 H9A_1 . . 109.1 ?
C10_1 C9_1 H9A_1 . . 109.1 ?
N13_1 C9_1 H9B_1 . . 109.1 ?
C10_1 C9_1 H9B_1 . . 109.1 ?
H9A_1 C9_1 H9B_1 . . 107.8 ?
C9_1 C10_1 H10A_1 . . 109.5 ?
C9_1 C10_1 H10B_1 . . 109.5 ?
H10A_1 C10_1 H10B_1 . . 109.5 ?
C9_1 C10_1 H10C_1 . . 109.5 ?
H10A_1 C10_1 H10C_1 . . 109.5 ?
H10B_1 C10_1 H10C_1 . . 109.5 ?
C9B_1 N13B_1 C7B_1 . . 109.4(5) ?
C9B_1 N13B_1 C5B_1 . . 111.2(6) ?
C7B_1 N13B_1 C5B_1 . . 112.7(5) ?
C9B_1 N13B_1 H13B_1 . . 107.7 ?
C7B_1 N13B_1 H13B_1 . . 107.7 ?
C5B_1 N13B_1 H13B_1 . . 107.7 ?
C6B_1 C5B_1 N13B_1 . . 113.9(6) ?
C6B_1 C5B_1 H5C_1 . . 108.8 ?
N13B_1 C5B_1 H5C_1 . . 108.8 ?
C6B_1 C5B_1 H5D_1 . . 108.8 ?
N13B_1 C5B_1 H5D_1 . . 108.8 ?
H5C_1 C5B_1 H5D_1 . . 107.7 ?
C5B_1 C6B_1 H6D_1 . . 109.5 ?
C5B_1 C6B_1 H6E_1 . . 109.5 ?
H6D_1 C6B_1 H6E_1 . . 109.5 ?
C5B_1 C6B_1 H6F_1 . . 109.5 ?
H6D_1 C6B_1 H6F_1 . . 109.5 ?
H6E_1 C6B_1 H6F_1 . . 109.5 ?
C8B_1 C7B_1 N13B_1 . . 114.3(7) ?
C8B_1 C7B_1 H7C_1 . . 108.7 ?
N13B_1 C7B_1 H7C_1 . . 108.7 ?
C8B_1 C7B_1 H7D_1 . . 108.7 ?
N13B_1 C7B_1 H7D_1 . . 108.7 ?
H7C_1 C7B_1 H7D_1 . . 107.6 ?
C7B_1 C8B_1 H8D_1 . . 109.5 ?
C7B_1 C8B_1 H8E_1 . . 109.5 ?
H8D_1 C8B_1 H8E_1 . . 109.5 ?
C7B_1 C8B_1 H8F_1 . . 109.5 ?
H8D_1 C8B_1 H8F_1 . . 109.5 ?
H8E_1 C8B_1 H8F_1 . . 109.5 ?
N13B_1 C9B_1 C10B_1 . . 113.8(6) ?
N13B_1 C9B_1 H9C_1 . . 108.8 ?
C10B_1 C9B_1 H9C_1 . . 108.8 ?
N13B_1 C9B_1 H9D_1 . . 108.8 ?
C10B_1 C9B_1 H9D_1 . . 108.8 ?
H9C_1 C9B_1 H9D_1 . . 107.7 ?
C9B_1 C10B_1 H10D_1 . . 109.5 ?
C9B_1 C10B_1 H10E_1 . . 109.5 ?
H10D_1 C10B_1 H10E_1 . . 109.5 ?
C9B_1 C10B_1 H10F_1 . . 109.5 ?
H10D_1 C10B_1 H10F_1 . . 109.5 ?
H10E_1 C10B_1 H10F_1 . . 109.5 ?
C7C_1 N13C_1 C5C_1 . . 112.8(16) ?
C7C_1 N13C_1 C9C_1 . . 108.5(15) ?
C5C_1 N13C_1 C9C_1 . . 112.7(16) ?
C7C_1 N13C_1 H13C_1 . . 107.5 ?
C5C_1 N13C_1 H13C_1 . . 107.5 ?
C9C_1 N13C_1 H13C_1 . . 107.5 ?
C6C_1 C5C_1 N13C_1 . . 114.8(17) ?
C6C_1 C5C_1 H5E_1 . . 108.6 ?
N13C_1 C5C_1 H5E_1 . . 108.6 ?
C6C_1 C5C_1 H5F_1 . . 108.6 ?
N13C_1 C5C_1 H5F_1 . . 108.6 ?
H5E_1 C5C_1 H5F_1 . . 107.5 ?
C5C_1 C6C_1 H6G_1 . . 109.5 ?
C5C_1 C6C_1 H6H_1 . . 109.5 ?
H6G_1 C6C_1 H6H_1 . . 109.5 ?
C5C_1 C6C_1 H6I_1 . . 109.5 ?
H6G_1 C6C_1 H6I_1 . . 109.5 ?
H6H_1 C6C_1 H6I_1 . . 109.5 ?
C8C_1 C7C_1 N13C_1 . . 115.4(19) ?
C8C_1 C7C_1 H7E_1 . . 108.4 ?
N13C_1 C7C_1 H7E_1 . . 108.4 ?
C8C_1 C7C_1 H7F_1 . . 108.4 ?
N13C_1 C7C_1 H7F_1 . . 108.4 ?
H7E_1 C7C_1 H7F_1 . . 107.5 ?
C7C_1 C8C_1 H8G_1 . . 109.5 ?
C7C_1 C8C_1 H8H_1 . . 109.5 ?
H8G_1 C8C_1 H8H_1 . . 109.5 ?
C7C_1 C8C_1 H8I_1 . . 109.5 ?
H8G_1 C8C_1 H8I_1 . . 109.5 ?
H8H_1 C8C_1 H8I_1 . . 109.5 ?
C10C_1 C9C_1 N13C_1 . . 112.1(15) ?
C10C_1 C9C_1 H9E_1 . . 109.2 ?
N13C_1 C9C_1 H9E_1 . . 109.2 ?
C10C_1 C9C_1 H9F_1 . . 109.2 ?
N13C_1 C9C_1 H9F_1 . . 109.2 ?
H9E_1 C9C_1 H9F_1 . . 107.9 ?
C9C_1 C10C_1 H10G_1 . . 109.5 ?
C9C_1 C10C_1 H10H_1 . . 109.5 ?
H10G_1 C10C_1 H10H_1 . . 109.5 ?
C9C_1 C10C_1 H10I_1 . . 109.5 ?
H10G_1 C10C_1 H10I_1 . . 109.5 ?
H10H_1 C10C_1 H10I_1 . . 109.5 ?
N2_2 N1_2 C1_2 . . 115.66(19) ?
N2_2 N1_2 H1_2 . . 122.2 ?
C1_2 N1_2 H1_2 . . 122.2 ?
N3_2 N2_2 N1_2 . . 113.78(19) ?
N2_2 N3_2 C3_2 . . 109.4(2) ?
C1_2 N4_2 C2_2 . . 100.00(19) ?
C1_2 N5_2 N6_2 . . 109.5(2) ?
C1_2 N5_2 H5_2 . . 125.3 ?
N6_2 N5_2 H5_2 . . 125.3 ?
C2_2 N6_2 N5_2 . . 100.7(2) ?
O1_2 N7_2 O2_2 . . 124.3(2) ?
O1_2 N7_2 C2_2 . . 116.8(2) ?
O2_2 N7_2 C2_2 . . 118.8(2) ?
C3_2 N8_2 C4_2 . . 100.6(2) ?
C3_2 N9_2 N10_2 . . 110.0(2) ?
C3_2 N9_2 H9_2 . . 125.0 ?
N10_2 N9_2 H9_2 . . 125.0 ?
C4_2 N10_2 N9_2 . . 101.3(2) ?
O3_2 N11_2 O4_2 . . 124.7(3) ?
O3_2 N11_2 C4_2 . . 118.0(3) ?
O4_2 N11_2 C4_2 . . 117.3(3) ?
N4_2 C1_2 N5_2 . . 111.5(2) ?
N4_2 C1_2 N1_2 . . 125.2(2) ?
N5_2 C1_2 N1_2 . . 123.3(2) ?
N6_2 C2_2 N4_2 . . 118.3(2) ?
N6_2 C2_2 N7_2 . . 120.9(2) ?
N4_2 C2_2 N7_2 . . 120.7(2) ?
N8_2 C3_2 N9_2 . . 110.6(2) ?
N8_2 C3_2 N3_2 . . 122.4(2) ?
N9_2 C3_2 N3_2 . . 127.0(2) ?
N10_2 C4_2 N8_2 . . 117.5(2) ?
N10_2 C4_2 N11_2 . . 120.3(3) ?
N8_2 C4_2 N11_2 . . 122.2(3) ?
O7_2 N12_2 O6_2 . . 121.2(2) ?
O7_2 N12_2 O5_2 . . 119.6(2) ?
O6_2 N12_2 O5_2 . . 119.2(2) ?
C5_2 N13_2 C9_2 . . 114.0(2) ?
C5_2 N13_2 C7_2 . . 112.2(2) ?
C9_2 N13_2 C7_2 . . 111.9(2) ?
C5_2 N13_2 H13_2 . . 106.0 ?
C9_2 N13_2 H13_2 . . 106.0 ?
C7_2 N13_2 H13_2 . . 106.0 ?
C6_2 C5_2 N13_2 . . 113.7(3) ?
C6_2 C5_2 H5A_2 . . 108.8 ?
N13_2 C5_2 H5A_2 . . 108.8 ?
C6_2 C5_2 H5B_2 . . 108.8 ?
N13_2 C5_2 H5B_2 . . 108.8 ?
H5A_2 C5_2 H5B_2 . . 107.7 ?
C5_2 C6_2 H6A_2 . . 109.5 ?
C5_2 C6_2 H6B_2 . . 109.5 ?
H6A_2 C6_2 H6B_2 . . 109.5 ?
C5_2 C6_2 H6C_2 . . 109.5 ?
H6A_2 C6_2 H6C_2 . . 109.5 ?
H6B_2 C6_2 H6C_2 . . 109.5 ?
C8_2 C7_2 N13_2 . . 112.1(3) ?
C8_2 C7_2 H7A_2 . . 109.2 ?
N13_2 C7_2 H7A_2 . . 109.2 ?
C8_2 C7_2 H7B_2 . . 109.2 ?
N13_2 C7_2 H7B_2 . . 109.2 ?
H7A_2 C7_2 H7B_2 . . 107.9 ?
C7_2 C8_2 H8A_2 . . 109.5 ?
C7_2 C8_2 H8B_2 . . 109.5 ?
H8A_2 C8_2 H8B_2 . . 109.5 ?
C7_2 C8_2 H8C_2 . . 109.5 ?
H8A_2 C8_2 H8C_2 . . 109.5 ?
H8B_2 C8_2 H8C_2 . . 109.5 ?
N13_2 C9_2 C10_2 . . 112.9(2) ?
N13_2 C9_2 H9A_2 . . 109.0 ?
C10_2 C9_2 H9A_2 . . 109.0 ?
N13_2 C9_2 H9B_2 . . 109.0 ?
C10_2 C9_2 H9B_2 . . 109.0 ?
H9A_2 C9_2 H9B_2 . . 107.8 ?
C9_2 C10_2 H10A_2 . . 109.5 ?
C9_2 C10_2 H10B_2 . . 109.5 ?
H10A_2 C10_2 H10B_2 . . 109.5 ?
C9_2 C10_2 H10C_2 . . 109.5 ?
H10A_2 C10_2 H10C_2 . . 109.5 ?
H10B_2 C10_2 H10C_2 . . 109.5 ?
N2_3 N1_3 C1_3 . . 116.1(2) ?
N2_3 N1_3 H1_3 . . 122.0 ?
C1_3 N1_3 H1_3 . . 122.0 ?
N3_3 N2_3 N1_3 . . 114.3(2) ?
N2_3 N3_3 C3_3 . . 109.4(2) ?
C1_3 N4_3 C2_3 . . 100.4(2) ?
N6_3 N5_3 C1_3 . . 110.0(2) ?
N6_3 N5_3 H5_3 . . 125.0 ?
C1_3 N5_3 H5_3 . . 125.0 ?
C2_3 N6_3 N5_3 . . 100.7(2) ?
O2_3 N7_3 O1_3 . . 124.1(3) ?
O2_3 N7_3 C2_3 . . 116.5(2) ?
O1_3 N7_3 C2_3 . . 119.3(3) ?
C3_3 N8_3 C4_3 . . 101.3(2) ?
N10_3 N9_3 C3_3 . . 110.5(2) ?
N10_3 N9_3 H9_3 . . 124.8 ?
C3_3 N9_3 H9_3 . . 124.8 ?
C4_3 N10_3 N9_3 . . 100.5(2) ?
O4_3 N11_3 O3_3 . . 124.2(3) ?
O4_3 N11_3 C4_3 . . 118.1(3) ?
O3_3 N11_3 C4_3 . . 117.7(2) ?
N4_3 C1_3 N5_3 . . 110.8(3) ?
N4_3 C1_3 N1_3 . . 125.6(2) ?
N5_3 C1_3 N1_3 . . 123.5(3) ?
N6_3 C2_3 N4_3 . . 118.1(3) ?
N6_3 C2_3 N7_3 . . 121.2(3) ?
N4_3 C2_3 N7_3 . . 120.7(2) ?
N8_3 C3_3 N9_3 . . 110.2(3) ?
N8_3 C3_3 N3_3 . . 123.3(2) ?
N9_3 C3_3 N3_3 . . 126.5(3) ?
N10_3 C4_3 N8_3 . . 117.5(3) ?
N10_3 C4_3 N11_3 . . 119.2(2) ?
N8_3 C4_3 N11_3 . . 123.3(3) ?
O6_3 N12_3 O7_3 . . 120.4(2) ?
O6_3 N12_3 O5_3 . . 119.8(3) ?
O7_3 N12_3 O5_3 . . 119.8(3) ?
C9_3 N13_3 C5_3 . . 111.1(2) ?
C9_3 N13_3 C7_3 . . 110.9(2) ?
C5_3 N13_3 C7_3 . . 112.4(2) ?
C9_3 N13_3 H13_3 . . 107.4 ?
C5_3 N13_3 H13_3 . . 107.4 ?
C7_3 N13_3 H13_3 . . 107.4 ?
C6_3 C5_3 N13_3 . . 114.2(3) ?
C6_3 C5_3 H5A_3 . . 108.7 ?
N13_3 C5_3 H5A_3 . . 108.7 ?
C6_3 C5_3 H5B_3 . . 108.7 ?
N13_3 C5_3 H5B_3 . . 108.7 ?
H5A_3 C5_3 H5B_3 . . 107.6 ?
C5_3 C6_3 H6A_3 . . 109.5 ?
C5_3 C6_3 H6B_3 . . 109.5 ?
H6A_3 C6_3 H6B_3 . . 109.5 ?
C5_3 C6_3 H6C_3 . . 109.5 ?
H6A_3 C6_3 H6C_3 . . 109.5 ?
H6B_3 C6_3 H6C_3 . . 109.5 ?
C8_3 C7_3 N13_3 . . 114.2(2) ?
C8_3 C7_3 H7A_3 . . 108.7 ?
N13_3 C7_3 H7A_3 . . 108.7 ?
C8_3 C7_3 H7B_3 . . 108.7 ?
N13_3 C7_3 H7B_3 . . 108.7 ?
H7A_3 C7_3 H7B_3 . . 107.6 ?
C7_3 C8_3 H8A_3 . . 109.5 ?
C7_3 C8_3 H8B_3 . . 109.5 ?
H8A_3 C8_3 H8B_3 . . 109.5 ?
C7_3 C8_3 H8C_3 . . 109.5 ?
H8A_3 C8_3 H8C_3 . . 109.5 ?
H8B_3 C8_3 H8C_3 . . 109.5 ?
N13_3 C9_3 C10_3 . . 113.5(2) ?
N13_3 C9_3 H9A_3 . . 108.9 ?
C10_3 C9_3 H9A_3 . . 108.9 ?
N13_3 C9_3 H9B_3 . . 108.9 ?
C10_3 C9_3 H9B_3 . . 108.9 ?
H9A_3 C9_3 H9B_3 . . 107.7 ?
C9_3 C10_3 H10A_3 . . 109.5 ?
C9_3 C10_3 H10B_3 . . 109.5 ?
H10A_3 C10_3 H10B_3 . . 109.5 ?
C9_3 C10_3 H10C_3 . . 109.5 ?
H10A_3 C10_3 H10C_3 . . 109.5 ?
H10B_3 C10_3 H10C_3 . . 109.5 ?
N2_4 N1_4 C1_4 . . 115.50(19) ?
N2_4 N1_4 H1_4 . . 122.2 ?
C1_4 N1_4 H1_4 . . 122.2 ?
N3_4 N2_4 N1_4 . . 114.09(19) ?
N2_4 N3_4 C3_4 . . 108.78(19) ?
C1_4 N4_4 C2_4 . . 100.4(2) ?
N6_4 N5_4 C1_4 . . 109.2(2) ?
N6_4 N5_4 H5_4 . . 125.4 ?
C1_4 N5_4 H5_4 . . 125.4 ?
C2_4 N6_4 N5_4 . . 101.4(2) ?
O1_4 N7_4 O2_4 . . 124.7(3) ?
O1_4 N7_4 C2_4 . . 118.4(2) ?
O2_4 N7_4 C2_4 . . 116.9(2) ?
C3_4 N8_4 C4_4 . . 100.5(2) ?
N10_4 N9_4 C3_4 . . 110.6(2) ?
N10_4 N9_4 H9_4 . . 124.7 ?
C3_4 N9_4 H9_4 . . 124.7 ?
C4_4 N10_4 N9_4 . . 100.4(2) ?
O4_4 N11_4 O3_4 . . 126.0(3) ?
O4_4 N11_4 C4_4 . . 117.3(2) ?
O3_4 N11_4 C4_4 . . 116.6(2) ?
N4_4 C1_4 N5_4 . . 111.3(2) ?
N4_4 C1_4 N1_4 . . 125.9(2) ?
N5_4 C1_4 N1_4 . . 122.8(2) ?
N6_4 C2_4 N4_4 . . 117.6(2) ?
N6_4 C2_4 N7_4 . . 121.1(2) ?
N4_4 C2_4 N7_4 . . 121.2(2) ?
N8_4 C3_4 N9_4 . . 110.6(2) ?
N8_4 C3_4 N3_4 . . 122.0(2) ?
N9_4 C3_4 N3_4 . . 127.5(2) ?
N10_4 C4_4 N8_4 . . 118.0(2) ?
N10_4 C4_4 N11_4 . . 120.4(2) ?
N8_4 C4_4 N11_4 . . 121.5(2) ?
O6_4 N12_4 O7_4 . . 121.3(3) ?
O6_4 N12_4 O5_4 . . 120.6(3) ?
O7_4 N12_4 O5_4 . . 118.0(3) ?
C7_4 N13_4 C9_4 . . 114.9(8) ?
C7_4 N13_4 C5_4 . . 112.8(10) ?
C9_4 N13_4 C5_4 . . 114.5(9) ?
C7_4 N13_4 H13_4 . . 104.4 ?
C9_4 N13_4 H13_4 . . 104.4 ?
C5_4 N13_4 H13_4 . . 104.4 ?
N13_4 C5_4 C6_4 . . 116.0(11) ?
N13_4 C5_4 H5A_4 . . 108.3 ?
C6_4 C5_4 H5A_4 . . 108.3 ?
N13_4 C5_4 H5B_4 . . 108.3 ?
C6_4 C5_4 H5B_4 . . 108.3 ?
H5A_4 C5_4 H5B_4 . . 107.4 ?
C5_4 C6_4 H6A_4 . . 109.5 ?
C5_4 C6_4 H6B_4 . . 109.5 ?
H6A_4 C6_4 H6B_4 . . 109.5 ?
C5_4 C6_4 H6C_4 . . 109.5 ?
H6A_4 C6_4 H6C_4 . . 109.5 ?
H6B_4 C6_4 H6C_4 . . 109.5 ?
C8_4 C7_4 N13_4 . . 125.4(11) ?
C8_4 C7_4 H7A_4 . . 106.0 ?
N13_4 C7_4 H7A_4 . . 106.0 ?
C8_4 C7_4 H7B_4 . . 106.0 ?
N13_4 C7_4 H7B_4 . . 106.0 ?
H7A_4 C7_4 H7B_4 . . 106.3 ?
C7_4 C8_4 H8A_4 . . 109.5 ?
C7_4 C8_4 H8B_4 . . 109.5 ?
H8A_4 C8_4 H8B_4 . . 109.5 ?
C7_4 C8_4 H8C_4 . . 109.5 ?
H8A_4 C8_4 H8C_4 . . 109.5 ?
H8B_4 C8_4 H8C_4 . . 109.5 ?
C10_4 C9_4 N13_4 . . 106.7(10) ?
C10_4 C9_4 H9A_4 . . 110.4 ?
N13_4 C9_4 H9A_4 . . 110.4 ?
C10_4 C9_4 H9B_4 . . 110.4 ?
N13_4 C9_4 H9B_4 . . 110.4 ?
H9A_4 C9_4 H9B_4 . . 108.6 ?
C9_4 C10_4 H10A_4 . . 109.5 ?
C9_4 C10_4 H10B_4 . . 109.5 ?
H10A_4 C10_4 H10B_4 . . 109.5 ?
C9_4 C10_4 H10C_4 . . 109.5 ?
H10A_4 C10_4 H10C_4 . . 109.5 ?
H10B_4 C10_4 H10C_4 . . 109.5 ?
C7B_4 N13B_4 C9B_4 . . 111.5(10) ?
C7B_4 N13B_4 C5B_4 . . 114.1(10) ?
C9B_4 N13B_4 C5B_4 . . 108.4(8) ?
C7B_4 N13B_4 H13B_4 . . 107.5 ?
C9B_4 N13B_4 H13B_4 . . 107.5 ?
C5B_4 N13B_4 H13B_4 . . 107.5 ?
C6B_4 C5B_4 N13B_4 . . 119.8(9) ?
C6B_4 C5B_4 H5C_4 . . 107.4 ?
N13B_4 C5B_4 H5C_4 . . 107.4 ?
C6B_4 C5B_4 H5D_4 . . 107.4 ?
N13B_4 C5B_4 H5D_4 . . 107.4 ?
H5C_4 C5B_4 H5D_4 . . 106.9 ?
C5B_4 C6B_4 H6D_4 . . 109.5 ?
C5B_4 C6B_4 H6E_4 . . 109.5 ?
H6D_4 C6B_4 H6E_4 . . 109.5 ?
C5B_4 C6B_4 H6F_4 . . 109.5 ?
H6D_4 C6B_4 H6F_4 . . 109.5 ?
H6E_4 C6B_4 H6F_4 . . 109.5 ?
N13B_4 C7B_4 C8B_4 . . 112.7(15) ?
N13B_4 C7B_4 H7C_4 . . 109.0 ?
C8B_4 C7B_4 H7C_4 . . 109.0 ?
N13B_4 C7B_4 H7D_4 . . 109.0 ?
C8B_4 C7B_4 H7D_4 . . 109.0 ?
H7C_4 C7B_4 H7D_4 . . 107.8 ?
C7B_4 C8B_4 H8D_4 . . 109.5 ?
C7B_4 C8B_4 H8E_4 . . 109.5 ?
H8D_4 C8B_4 H8E_4 . . 109.5 ?
C7B_4 C8B_4 H8F_4 . . 109.5 ?
H8D_4 C8B_4 H8F_4 . . 109.5 ?
H8E_4 C8B_4 H8F_4 . . 109.5 ?
N13B_4 C9B_4 C10B_4 . . 114.0(11) ?
N13B_4 C9B_4 H9C_4 . . 108.8 ?
C10B_4 C9B_4 H9C_4 . . 108.8 ?
N13B_4 C9B_4 H9D_4 . . 108.8 ?
C10B_4 C9B_4 H9D_4 . . 108.8 ?
H9C_4 C9B_4 H9D_4 . . 107.7 ?
C9B_4 C10B_4 H10D_4 . . 109.5 ?
C9B_4 C10B_4 H10E_4 . . 109.5 ?
H10D_4 C10B_4 H10E_4 . . 109.5 ?
C9B_4 C10B_4 H10F_4 . . 109.5 ?
H10D_4 C10B_4 H10F_4 . . 109.5 ?
H10E_4 C10B_4 H10F_4 . . 109.5 ?
C9C_4 N13C_4 C7C_4 . . 105.4(9) ?
C9C_4 N13C_4 C5C_4 . . 119.0(12) ?
C7C_4 N13C_4 C5C_4 . . 103.6(10) ?
C9C_4 N13C_4 H13C_4 . . 109.4 ?
C7C_4 N13C_4 H13C_4 . . 109.4 ?
C5C_4 N13C_4 H13C_4 . . 109.4 ?
C6C_4 C5C_4 N13C_4 . . 111.7(14) ?
C6C_4 C5C_4 H5E_4 . . 109.3 ?
N13C_4 C5C_4 H5E_4 . . 109.3 ?
C6C_4 C5C_4 H5F_4 . . 109.3 ?
N13C_4 C5C_4 H5F_4 . . 109.3 ?
H5E_4 C5C_4 H5F_4 . . 107.9 ?
C5C_4 C6C_4 H6G_4 . . 109.5 ?
C5C_4 C6C_4 H6H_4 . . 109.5 ?
H6G_4 C6C_4 H6H_4 . . 109.5 ?
C5C_4 C6C_4 H6I_4 . . 109.5 ?
H6G_4 C6C_4 H6I_4 . . 109.5 ?
H6H_4 C6C_4 H6I_4 . . 109.5 ?
C8C_4 C7C_4 N13C_4 . . 109.9(12) ?
C8C_4 C7C_4 H7E_4 . . 109.7 ?
N13C_4 C7C_4 H7E_4 . . 109.7 ?
C8C_4 C7C_4 H7F_4 . . 109.7 ?
N13C_4 C7C_4 H7F_4 . . 109.7 ?
H7E_4 C7C_4 H7F_4 . . 108.2 ?
C7C_4 C8C_4 H8G_4 . . 109.5 ?
C7C_4 C8C_4 H8H_4 . . 109.5 ?
H8G_4 C8C_4 H8H_4 . . 109.5 ?
C7C_4 C8C_4 H8I_4 . . 109.5 ?
H8G_4 C8C_4 H8I_4 . . 109.5 ?
H8H_4 C8C_4 H8I_4 . . 109.5 ?
C10C_4 C9C_4 N13C_4 . . 109.7(11) ?
C10C_4 C9C_4 H9E_4 . . 109.7 ?
N13C_4 C9C_4 H9E_4 . . 109.7 ?
C10C_4 C9C_4 H9F_4 . . 109.7 ?
N13C_4 C9C_4 H9F_4 . . 109.7 ?
H9E_4 C9C_4 H9F_4 . . 108.2 ?
C9C_4 C10C_4 H10G_4 . . 109.5 ?
C9C_4 C10C_4 H10H_4 . . 109.5 ?
H10G_4 C10C_4 H10H_4 . . 109.5 ?
C9C_4 C10C_4 H10I_4 . . 109.5 ?
H10G_4 C10C_4 H10I_4 . . 109.5 ?
H10H_4 C10C_4 H10I_4 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1_1 N2_1 . 1.333(3) ?
N1_1 C1_1 . 1.376(3) ?
N1_1 H1_1 . 0.8800 ?
N2_1 N3_1 . 1.272(3) ?
N3_1 C3_1 . 1.404(3) ?
N4_1 C1_1 . 1.317(3) ?
N4_1 C2_1 . 1.347(3) ?
N5_1 C1_1 . 1.343(3) ?
N5_1 N6_1 . 1.352(3) ?
N5_1 H5_1 . 0.8800 ?
N6_1 C2_1 . 1.301(3) ?
N7_1 O2_1 . 1.213(3) ?
N7_1 O1_1 . 1.220(3) ?
N7_1 C2_1 . 1.444(3) ?
N8_1 C3_1 . 1.325(3) ?
N8_1 C4_1 . 1.337(3) ?
N9_1 N10_1 . 1.349(3) ?
N9_1 C3_1 . 1.350(3) ?
N9_1 H9_1 . 0.8800 ?
N10_1 C4_1 . 1.314(3) ?
N11_1 O3_1 . 1.219(3) ?
N11_1 O4_1 . 1.223(3) ?
N11_1 C4_1 . 1.453(3) ?
N12_1 O7_1 . 1.220(3) ?
N12_1 O6_1 . 1.228(3) ?
N12_1 O5_1 . 1.245(3) ?
N13_1 C9_1 . 1.504(7) ?
N13_1 C7_1 . 1.518(7) ?
N13_1 C5_1 . 1.520(7) ?
N13_1 H13_1 . 1.0000 ?
C5_1 C6_1 . 1.471(9) ?
C5_1 H5A_1 . 0.9900 ?
C5_1 H5B_1 . 0.9900 ?
C6_1 H6A_1 . 0.9800 ?
C6_1 H6B_1 . 0.9800 ?
C6_1 H6C_1 . 0.9800 ?
C7_1 C8_1 . 1.499(10) ?
C7_1 H7A_1 . 0.9900 ?
C7_1 H7B_1 . 0.9900 ?
C8_1 H8A_1 . 0.9800 ?
C8_1 H8B_1 . 0.9800 ?
C8_1 H8C_1 . 0.9800 ?
C9_1 C10_1 . 1.506(7) ?
C9_1 H9A_1 . 0.9900 ?
C9_1 H9B_1 . 0.9900 ?
C10_1 H10A_1 . 0.9800 ?
C10_1 H10B_1 . 0.9800 ?
C10_1 H10C_1 . 0.9800 ?
N13B_1 C9B_1 . 1.493(8) ?
N13B_1 C7B_1 . 1.496(8) ?
N13B_1 C5B_1 . 1.514(7) ?
N13B_1 H13B_1 . 1.0000 ?
C5B_1 C6B_1 . 1.497(10) ?
C5B_1 H5C_1 . 0.9900 ?
C5B_1 H5D_1 . 0.9900 ?
C6B_1 H6D_1 . 0.9800 ?
C6B_1 H6E_1 . 0.9800 ?
C6B_1 H6F_1 . 0.9800 ?
C7B_1 C8B_1 . 1.488(11) ?
C7B_1 H7C_1 . 0.9900 ?
C7B_1 H7D_1 . 0.9900 ?
C8B_1 H8D_1 . 0.9800 ?
C8B_1 H8E_1 . 0.9800 ?
C8B_1 H8F_1 . 0.9800 ?
C9B_1 C10B_1 . 1.512(9) ?
C9B_1 H9C_1 . 0.9900 ?
C9B_1 H9D_1 . 0.9900 ?
C10B_1 H10D_1 . 0.9800 ?
C10B_1 H10E_1 . 0.9800 ?
C10B_1 H10F_1 . 0.9800 ?
N13C_1 C7C_1 . 1.503(14) ?
N13C_1 C5C_1 . 1.510(14) ?
N13C_1 C9C_1 . 1.511(14) ?
N13C_1 H13C_1 . 1.0000 ?
C5C_1 C6C_1 . 1.504(15) ?
C5C_1 H5E_1 . 0.9900 ?
C5C_1 H5F_1 . 0.9900 ?
C6C_1 H6G_1 . 0.9800 ?
C6C_1 H6H_1 . 0.9800 ?
C6C_1 H6I_1 . 0.9800 ?
C7C_1 C8C_1 . 1.481(15) ?
C7C_1 H7E_1 . 0.9900 ?
C7C_1 H7F_1 . 0.9900 ?
C8C_1 H8G_1 . 0.9800 ?
C8C_1 H8H_1 . 0.9800 ?
C8C_1 H8I_1 . 0.9800 ?
C9C_1 C10C_1 . 1.494(14) ?
C9C_1 H9E_1 . 0.9900 ?
C9C_1 H9F_1 . 0.9900 ?
C10C_1 H10G_1 . 0.9800 ?
C10C_1 H10H_1 . 0.9800 ?
C10C_1 H10I_1 . 0.9800 ?
N1_2 N2_2 . 1.334(3) ?
N1_2 C1_2 . 1.381(3) ?
N1_2 H1_2 . 0.8800 ?
N2_2 N3_2 . 1.269(3) ?
N3_2 C3_2 . 1.401(3) ?
N4_2 C1_2 . 1.324(3) ?
N4_2 C2_2 . 1.350(3) ?
N5_2 C1_2 . 1.340(3) ?
N5_2 N6_2 . 1.360(3) ?
N5_2 H5_2 . 0.8800 ?
N6_2 C2_2 . 1.305(3) ?
N7_2 O1_2 . 1.220(3) ?
N7_2 O2_2 . 1.226(3) ?
N7_2 C2_2 . 1.446(3) ?
N8_2 C3_2 . 1.332(3) ?
N8_2 C4_2 . 1.343(4) ?
N9_2 C3_2 . 1.342(3) ?
N9_2 N10_2 . 1.344(3) ?
N9_2 H9_2 . 0.8800 ?
N10_2 C4_2 . 1.311(4) ?
N11_2 O3_2 . 1.214(4) ?
N11_2 O4_2 . 1.227(4) ?
N11_2 C4_2 . 1.456(3) ?
N12_2 O7_2 . 1.238(3) ?
N12_2 O6_2 . 1.241(3) ?
N12_2 O5_2 . 1.256(3) ?
N13_2 C5_2 . 1.496(4) ?
N13_2 C9_2 . 1.502(4) ?
N13_2 C7_2 . 1.502(3) ?
N13_2 H13_2 . 1.0000 ?
C5_2 C6_2 . 1.480(5) ?
C5_2 H5A_2 . 0.9900 ?
C5_2 H5B_2 . 0.9900 ?
C6_2 H6A_2 . 0.9800 ?
C6_2 H6B_2 . 0.9800 ?
C6_2 H6C_2 . 0.9800 ?
C7_2 C8_2 . 1.497(5) ?
C7_2 H7A_2 . 0.9900 ?
C7_2 H7B_2 . 0.9900 ?
C8_2 H8A_2 . 0.9800 ?
C8_2 H8B_2 . 0.9800 ?
C8_2 H8C_2 . 0.9800 ?
C9_2 C10_2 . 1.512(4) ?
C9_2 H9A_2 . 0.9900 ?
C9_2 H9B_2 . 0.9900 ?
C10_2 H10A_2 . 0.9800 ?
C10_2 H10B_2 . 0.9800 ?
C10_2 H10C_2 . 0.9800 ?
N1_3 N2_3 . 1.339(3) ?
N1_3 C1_3 . 1.367(4) ?
N1_3 H1_3 . 0.8800 ?
N2_3 N3_3 . 1.273(3) ?
N3_3 C3_3 . 1.407(4) ?
N4_3 C1_3 . 1.323(4) ?
N4_3 C2_3 . 1.347(3) ?
N5_3 N6_3 . 1.345(4) ?
N5_3 C1_3 . 1.351(3) ?
N5_3 H5_3 . 0.8800 ?
N6_3 C2_3 . 1.312(4) ?
N7_3 O2_3 . 1.227(3) ?
N7_3 O1_3 . 1.237(3) ?
N7_3 C2_3 . 1.435(4) ?
N8_3 C3_3 . 1.313(4) ?
N8_3 C4_3 . 1.348(4) ?
N9_3 N10_3 . 1.344(4) ?
N9_3 C3_3 . 1.353(3) ?
N9_3 H9_3 . 0.8800 ?
N10_3 C4_3 . 1.316(4) ?
N11_3 O4_3 . 1.210(3) ?
N11_3 O3_3 . 1.236(3) ?
N11_3 C4_3 . 1.449(4) ?
N12_3 O6_3 . 1.221(3) ?
N12_3 O7_3 . 1.224(4) ?
N12_3 O5_3 . 1.257(3) ?
N13_3 C9_3 . 1.491(3) ?
N13_3 C5_3 . 1.499(4) ?
N13_3 C7_3 . 1.501(3) ?
N13_3 H13_3 . 1.0000 ?
C5_3 C6_3 . 1.478(6) ?
C5_3 H5A_3 . 0.9900 ?
C5_3 H5B_3 . 0.9900 ?
C6_3 H6A_3 . 0.9800 ?
C6_3 H6B_3 . 0.9800 ?
C6_3 H6C_3 . 0.9800 ?
C7_3 C8_3 . 1.493(4) ?
C7_3 H7A_3 . 0.9900 ?
C7_3 H7B_3 . 0.9900 ?
C8_3 H8A_3 . 0.9800 ?
C8_3 H8B_3 . 0.9800 ?
C8_3 H8C_3 . 0.9800 ?
C9_3 C10_3 . 1.501(4) ?
C9_3 H9A_3 . 0.9900 ?
C9_3 H9B_3 . 0.9900 ?
C10_3 H10A_3 . 0.9800 ?
C10_3 H10B_3 . 0.9800 ?
C10_3 H10C_3 . 0.9800 ?
N1_4 N2_4 . 1.337(3) ?
N1_4 C1_4 . 1.363(3) ?
N1_4 H1_4 . 0.8800 ?
N2_4 N3_4 . 1.275(3) ?
N3_4 C3_4 . 1.408(3) ?
N4_4 C1_4 . 1.321(3) ?
N4_4 C2_4 . 1.341(3) ?
N5_4 N6_4 . 1.342(3) ?
N5_4 C1_4 . 1.351(3) ?
N5_4 H5_4 . 0.8800 ?
N6_4 C2_4 . 1.316(3) ?
N7_4 O1_4 . 1.216(3) ?
N7_4 O2_4 . 1.228(3) ?
N7_4 C2_4 . 1.431(4) ?
N8_4 C3_4 . 1.324(3) ?
N8_4 C4_4 . 1.349(3) ?
N9_4 N10_4 . 1.344(3) ?
N9_4 C3_4 . 1.348(3) ?
N9_4 H9_4 . 0.8800 ?
N10_4 C4_4 . 1.317(3) ?
N11_4 O4_4 . 1.221(3) ?
N11_4 O3_4 . 1.225(3) ?
N11_4 C4_4 . 1.451(4) ?
N12_4 O6_4 . 1.221(3) ?
N12_4 O7_4 . 1.234(4) ?
N12_4 O5_4 . 1.248(3) ?
N13_4 C7_4 . 1.482(10) ?
N13_4 C9_4 . 1.507(10) ?
N13_4 C5_4 . 1.512(12) ?
N13_4 H13_4 . 1.0000 ?
C5_4 C6_4 . 1.516(12) ?
C5_4 H5A_4 . 0.9900 ?
C5_4 H5B_4 . 0.9900 ?
C6_4 H6A_4 . 0.9800 ?
C6_4 H6B_4 . 0.9800 ?
C6_4 H6C_4 . 0.9800 ?
C7_4 C8_4 . 1.440(12) ?
C7_4 H7A_4 . 0.9900 ?
C7_4 H7B_4 . 0.9900 ?
C8_4 H8A_4 . 0.9800 ?
C8_4 H8B_4 . 0.9800 ?
C8_4 H8C_4 . 0.9800 ?
C9_4 C10_4 . 1.424(11) ?
C9_4 H9A_4 . 0.9900 ?
C9_4 H9B_4 . 0.9900 ?
C10_4 H10A_4 . 0.9800 ?
C10_4 H10B_4 . 0.9800 ?
C10_4 H10C_4 . 0.9800 ?
N13B_4 C7B_4 . 1.471(12) ?
N13B_4 C9B_4 . 1.500(11) ?
N13B_4 C5B_4 . 1.546(10) ?
N13B_4 H13B_4 . 1.0000 ?
C5B_4 C6B_4 . 1.516(13) ?
C5B_4 H5C_4 . 0.9900 ?
C5B_4 H5D_4 . 0.9900 ?
C6B_4 H6D_4 . 0.9800 ?
C6B_4 H6E_4 . 0.9800 ?
C6B_4 H6F_4 . 0.9800 ?
C7B_4 C8B_4 . 1.491(13) ?
C7B_4 H7C_4 . 0.9900 ?
C7B_4 H7D_4 . 0.9900 ?
C8B_4 H8D_4 . 0.9800 ?
C8B_4 H8E_4 . 0.9800 ?
C8B_4 H8F_4 . 0.9800 ?
C9B_4 C10B_4 . 1.524(14) ?
C9B_4 H9C_4 . 0.9900 ?
C9B_4 H9D_4 . 0.9900 ?
C10B_4 H10D_4 . 0.9800 ?
C10B_4 H10E_4 . 0.9800 ?
C10B_4 H10F_4 . 0.9800 ?
N13C_4 C9C_4 . 1.506(12) ?
N13C_4 C7C_4 . 1.513(11) ?
N13C_4 C5C_4 . 1.516(12) ?
N13C_4 H13C_4 . 1.0000 ?
C5C_4 C6C_4 . 1.505(13) ?
C5C_4 H5E_4 . 0.9900 ?
C5C_4 H5F_4 . 0.9900 ?
C6C_4 H6G_4 . 0.9800 ?
C6C_4 H6H_4 . 0.9800 ?
C6C_4 H6I_4 . 0.9800 ?
C7C_4 C8C_4 . 1.484(12) ?
C7C_4 H7E_4 . 0.9900 ?
C7C_4 H7F_4 . 0.9900 ?
C8C_4 H8G_4 . 0.9800 ?
C8C_4 H8H_4 . 0.9800 ?
C8C_4 H8I_4 . 0.9800 ?
C9C_4 C10C_4 . 1.478(12) ?
C9C_4 H9E_4 . 0.9900 ?
C9C_4 H9F_4 . 0.9900 ?
C10C_4 H10G_4 . 0.9800 ?
C10C_4 H10H_4 . 0.9800 ?
C10C_4 H10I_4 . 0.9800 ?
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
_geom_hbond_publ_flag
N1_1 H1_1 N4_2 2_576 0.88 2.37 3.117(3) 142.3 yes
N1_1 H1_1 O1_2 2_576 0.88 2.30 3.066(3) 145.2 yes
N5_1 H5_1 O5_1 . 0.88 1.87 2.745(3) 172.5 yes
N9_1 H9_1 O5_1 . 0.88 1.88 2.761(3) 174.0 yes
N13_1 H13_1 N12_1 . 1.00 2.60 3.565(6) 161.7 yes
N13_1 H13_1 O6_1 . 1.00 2.31 3.096(6) 135.0 yes
N13_1 H13_1 O7_1 . 1.00 2.26 3.249(6) 168.7 yes
C6_1 H6A_1 N8_4 2_665 0.98 2.69 3.650(8) 168.2 yes
C7_1 H7B_1 O4_4 2_665 0.99 2.55 3.387(7) 142.1 yes
C8_1 H8B_1 O6_2 2_666 0.98 2.58 3.518(11) 161.4 yes
C9_1 H9B_1 O6_2 2_666 0.99 2.44 3.222(7) 136.0 yes
N13B_1 H13B_1 N8_4 2_665 1.00 2.17 3.165(6) 172.1 yes
C5B_1 H5C_1 O2_3 1_545 0.99 2.64 3.629(8) 172.8 yes
C5B_1 H5D_1 N10_2 2_666 0.99 2.58 3.567(7) 176.5 yes
C7B_1 H7D_1 O6_1 . 0.99 2.62 3.547(7) 156.0 yes
C8B_1 H8D_1 O4_2 2_666 0.98 2.52 3.452(11) 159.5 yes
C9B_1 H9D_1 O2_2 1_545 0.99 2.53 3.146(7) 120.1 yes
C10B_1 H10D_1 O2_3 1_545 0.98 2.61 3.150(8) 114.5 yes
N13C_1 H13C_1 O6_1 . 1.00 2.29 3.27(3) 167.2 yes
N13C_1 H13C_1 O7_1 . 1.00 2.56 3.31(2) 131.6 yes
C5C_1 H5F_1 O2_2 1_545 0.99 2.55 3.32(3) 134.5 yes
C6C_1 H6H_1 N8_4 2_665 0.98 2.61 3.53(3) 156.8 yes
C6C_1 H6I_1 O7_1 . 0.98 2.52 3.34(3) 141.3 yes
C7C_1 H7F_1 O4_4 2_665 0.99 2.36 2.93(2) 116.1 yes
C9C_1 H9F_1 O6_2 2_666 0.99 2.33 3.20(2) 146.6 yes
N1_2 H1_2 N4_1 2_576 0.88 2.35 3.096(3) 143.3 yes
N1_2 H1_2 O1_1 2_576 0.88 2.27 3.035(3) 145.3 yes
N5_2 H5_2 O5_2 . 0.88 1.88 2.751(3) 172.0 yes
N9_2 H9_2 O5_2 . 0.88 1.89 2.770(3) 177.3 yes
N13_2 H13_2 N12_2 . 1.00 2.53 3.444(3) 151.3 yes
N13_2 H13_2 O6_2 . 1.00 1.96 2.933(3) 163.8 yes
N13_2 H13_2 O7_2 . 1.00 2.48 3.188(3) 127.7 yes
C5_2 H5A_2 O2_1 . 0.99 2.57 3.097(4) 113.4 yes
C9_2 H9A_2 O6_1 2_666 0.99 2.41 3.340(5) 157.0 yes
N1_3 H1_3 N4_4 2_675 0.88 2.39 3.136(3) 142.5 yes
N1_3 H1_3 O2_4 2_675 0.88 2.30 3.075(3) 146.5 yes
N5_3 H5_3 N12_3 . 0.88 2.70 3.523(3) 156.9 yes
N5_3 H5_3 O5_3 . 0.88 1.87 2.748(4) 174.7 yes
N9_3 H9_3 O5_3 . 0.88 1.86 2.743(3) 177.9 yes
N13_3 H13_3 N12_3 . 1.00 2.51 3.503(3) 173.5 yes
N13_3 H13_3 O6_3 . 1.00 2.14 3.068(3) 153.2 yes
N13_3 H13_3 O7_3 . 1.00 2.23 3.116(3) 146.4 yes
C5_3 H5A_3 O1_2 1_545 0.99 2.64 3.367(4) 130.5 yes
C7_3 H7B_3 O3_1 2_566 0.99 2.63 3.317(4) 126.8 yes
C9_3 H9A_3 O6_4 2_565 0.99 2.44 3.389(4) 160.4 yes
C9_3 H9B_3 O3_2 2_566 0.99 2.65 3.538(4) 148.9 yes
C10_3 H10B_3 O6_3 . 0.98 2.56 3.342(4) 136.8 yes
N1_4 H1_4 N4_3 2_675 0.88 2.39 3.126(3) 141.6 yes
N1_4 H1_4 O2_3 2_675 0.88 2.29 3.035(3) 142.5 yes
N5_4 H5_4 O5_4 . 0.88 1.86 2.732(3) 169.0 yes
N9_4 H9_4 O5_4 . 0.88 1.87 2.748(3) 176.0 yes
N13_4 H13_4 N12_4 . 1.00 2.65 3.505(15) 143.8 yes
N13_4 H13_4 O6_4 . 1.00 2.30 3.171(16) 144.5 yes
N13_4 H13_4 O7_4 . 1.00 2.34 3.019(14) 124.3 yes
C6_4 H6A_4 N10_3 2_565 0.98 2.59 3.52(2) 156.9 yes
C7_4 H7A_4 O3_1 2_566 0.99 2.63 3.410(12) 135.7 yes
C7_4 H7B_4 N10_3 2_565 0.99 2.68 3.394(11) 129.4 yes
C9_4 H9A_4 O1_3 . 0.99 2.62 3.203(10) 117.6 yes
C9_4 H9B_4 O7_4 . 0.99 2.53 3.096(11) 116.0 yes
C10_4 H10A_4 O1_1 . 0.98 2.59 3.158(13) 117.3 yes
C10_4 H10B_4 N6_2 . 0.98 2.54 3.219(13) 126.0 yes
N13B_4 H13B_4 N10_3 2_565 1.00 2.45 3.385(9) 155.2 yes
C5B_4 H5C_4 N8_2 2_576 0.99 2.62 3.558(11) 158.6 yes
C5B_4 H5D_4 O1_1 . 0.99 2.54 3.286(10) 131.6 yes
C7B_4 H7C_4 O7_4 . 0.99 2.56 3.33(2) 134.3 yes
C7B_4 H7D_4 O3_2 2_576 0.99 2.27 3.155(17) 147.8 yes
C9B_4 H9C_4 N12_4 . 0.99 2.70 3.666(13) 165.8 yes
C9B_4 H9C_4 O6_4 . 0.99 2.08 2.989(12) 152.1 yes
C9B_4 H9C_4 O7_4 . 0.99 2.64 3.540(13) 150.6 yes
C9B_4 H9D_4 O6_3 2_565 0.99 2.29 3.240(13) 160.4 yes
N13C_4 H13C_4 N12_4 . 1.00 2.63 3.626(18) 176.2 yes
N13C_4 H13C_4 O6_4 . 1.00 2.27 3.208(18) 155.8 yes
N13C_4 H13C_4 O7_4 . 1.00 2.31 3.208(16) 148.5 yes
C7C_4 H7F_4 O6_3 2_565 0.99 2.21 3.100(13) 149.5 yes
C8C_4 H8I_4 O6_4 . 0.98 2.63 3.48(2) 145.7 yes
C10C_4 H10G_4 O2_2 . 0.98 2.61 3.346(17) 131.7 yes
C10C_4 H10H_4 O1_3 . 0.98 2.56 3.18(2) 121.5 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1_1 N1_1 N2_1 N3_1 . . . . -179.4(2) ?
N1_1 N2_1 N3_1 C3_1 . . . . 179.36(19) ?
C1_1 N5_1 N6_1 C2_1 . . . . 0.3(3) ?
C3_1 N9_1 N10_1 C4_1 . . . . -0.5(3) ?
C2_1 N4_1 C1_1 N5_1 . . . . 0.2(3) ?
C2_1 N4_1 C1_1 N1_1 . . . . -178.3(2) ?
N6_1 N5_1 C1_1 N4_1 . . . . -0.3(3) ?
N6_1 N5_1 C1_1 N1_1 . . . . 178.2(2) ?
N2_1 N1_1 C1_1 N4_1 . . . . 174.8(2) ?
N2_1 N1_1 C1_1 N5_1 . . . . -3.5(3) ?
N5_1 N6_1 C2_1 N4_1 . . . . -0.2(3) ?
N5_1 N6_1 C2_1 N7_1 . . . . -176.8(2) ?
C1_1 N4_1 C2_1 N6_1 . . . . 0.0(3) ?
C1_1 N4_1 C2_1 N7_1 . . . . 176.6(2) ?
O2_1 N7_1 C2_1 N6_1 . . . . -4.3(4) ?
O1_1 N7_1 C2_1 N6_1 . . . . 175.1(3) ?
O2_1 N7_1 C2_1 N4_1 . . . . 179.2(3) ?
O1_1 N7_1 C2_1 N4_1 . . . . -1.4(4) ?
C4_1 N8_1 C3_1 N9_1 . . . . 0.5(3) ?
C4_1 N8_1 C3_1 N3_1 . . . . 178.0(2) ?
N10_1 N9_1 C3_1 N8_1 . . . . -0.1(3) ?
N10_1 N9_1 C3_1 N3_1 . . . . -177.4(2) ?
N2_1 N3_1 C3_1 N8_1 . . . . 179.2(2) ?
N2_1 N3_1 C3_1 N9_1 . . . . -3.7(3) ?
N9_1 N10_1 C4_1 N8_1 . . . . 0.9(3) ?
N9_1 N10_1 C4_1 N11_1 . . . . -178.4(2) ?
C3_1 N8_1 C4_1 N10_1 . . . . -0.9(3) ?
C3_1 N8_1 C4_1 N11_1 . . . . 178.4(2) ?
O3_1 N11_1 C4_1 N10_1 . . . . 167.5(3) ?
O4_1 N11_1 C4_1 N10_1 . . . . -12.4(4) ?
O3_1 N11_1 C4_1 N8_1 . . . . -11.7(4) ?
O4_1 N11_1 C4_1 N8_1 . . . . 168.4(2) ?
C9_1 N13_1 C5_1 C6_1 . . . . 169.7(6) ?
C7_1 N13_1 C5_1 C6_1 . . . . -63.0(7) ?
C9_1 N13_1 C7_1 C8_1 . . . . -58.1(8) ?
C5_1 N13_1 C7_1 C8_1 . . . . 176.2(7) ?
C7_1 N13_1 C9_1 C10_1 . . . . -62.6(7) ?
C5_1 N13_1 C9_1 C10_1 . . . . 64.8(6) ?
C9B_1 N13B_1 C5B_1 C6B_1 . . . . -59.1(8) ?
C7B_1 N13B_1 C5B_1 C6B_1 . . . . 64.3(8) ?
C9B_1 N13B_1 C7B_1 C8B_1 . . . . -176.7(9) ?
C5B_1 N13B_1 C7B_1 C8B_1 . . . . 58.9(10) ?
C7B_1 N13B_1 C9B_1 C10B_1 . . . . -177.7(7) ?
C5B_1 N13B_1 C9B_1 C10B_1 . . . . -52.5(9) ?
C7C_1 N13C_1 C5C_1 C6C_1 . . . . -37(3) ?
C9C_1 N13C_1 C5C_1 C6C_1 . . . . -161(2) ?
C5C_1 N13C_1 C7C_1 C8C_1 . . . . 172(3) ?
C9C_1 N13C_1 C7C_1 C8C_1 . . . . -62(4) ?
C7C_1 N13C_1 C9C_1 C10C_1 . . . . 171(2) ?
C5C_1 N13C_1 C9C_1 C10C_1 . . . . -64(3) ?
C1_2 N1_2 N2_2 N3_2 . . . . -178.0(2) ?
N1_2 N2_2 N3_2 C3_2 . . . . 179.67(19) ?
C1_2 N5_2 N6_2 C2_2 . . . . 0.5(3) ?
C3_2 N9_2 N10_2 C4_2 . . . . -0.7(3) ?
C2_2 N4_2 C1_2 N5_2 . . . . 1.0(3) ?
C2_2 N4_2 C1_2 N1_2 . . . . -177.3(2) ?
N6_2 N5_2 C1_2 N4_2 . . . . -1.0(3) ?
N6_2 N5_2 C1_2 N1_2 . . . . 177.3(2) ?
N2_2 N1_2 C1_2 N4_2 . . . . 176.0(2) ?
N2_2 N1_2 C1_2 N5_2 . . . . -2.0(3) ?
N5_2 N6_2 C2_2 N4_2 . . . . 0.2(3) ?
N5_2 N6_2 C2_2 N7_2 . . . . -177.7(2) ?
C1_2 N4_2 C2_2 N6_2 . . . . -0.7(3) ?
C1_2 N4_2 C2_2 N7_2 . . . . 177.2(2) ?
O1_2 N7_2 C2_2 N6_2 . . . . -177.7(3) ?
O2_2 N7_2 C2_2 N6_2 . . . . 4.5(4) ?
O1_2 N7_2 C2_2 N4_2 . . . . 4.5(4) ?
O2_2 N7_2 C2_2 N4_2 . . . . -173.4(3) ?
C4_2 N8_2 C3_2 N9_2 . . . . -0.3(3) ?
C4_2 N8_2 C3_2 N3_2 . . . . 179.5(2) ?
N10_2 N9_2 C3_2 N8_2 . . . . 0.7(3) ?
N10_2 N9_2 C3_2 N3_2 . . . . -179.1(2) ?
N2_2 N3_2 C3_2 N8_2 . . . . 178.7(2) ?
N2_2 N3_2 C3_2 N9_2 . . . . -1.6(3) ?
N9_2 N10_2 C4_2 N8_2 . . . . 0.5(3) ?
N9_2 N10_2 C4_2 N11_2 . . . . -178.8(2) ?
C3_2 N8_2 C4_2 N10_2 . . . . -0.2(3) ?
C3_2 N8_2 C4_2 N11_2 . . . . 179.2(2) ?
O3_2 N11_2 C4_2 N10_2 . . . . 175.8(3) ?
O4_2 N11_2 C4_2 N10_2 . . . . -5.5(4) ?
O3_2 N11_2 C4_2 N8_2 . . . . -3.5(4) ?
O4_2 N11_2 C4_2 N8_2 . . . . 175.2(3) ?
C9_2 N13_2 C5_2 C6_2 . . . . -58.5(3) ?
C7_2 N13_2 C5_2 C6_2 . . . . 70.1(3) ?
C5_2 N13_2 C7_2 C8_2 . . . . 162.2(2) ?
C9_2 N13_2 C7_2 C8_2 . . . . -68.1(3) ?
C5_2 N13_2 C9_2 C10_2 . . . . -56.0(4) ?
C7_2 N13_2 C9_2 C10_2 . . . . 175.3(3) ?
C1_3 N1_3 N2_3 N3_3 . . . . -178.7(2) ?
N1_3 N2_3 N3_3 C3_3 . . . . 178.7(2) ?
C1_3 N5_3 N6_3 C2_3 . . . . 0.8(3) ?
C3_3 N9_3 N10_3 C4_3 . . . . -1.0(3) ?
C2_3 N4_3 C1_3 N5_3 . . . . 1.3(3) ?
C2_3 N4_3 C1_3 N1_3 . . . . -176.5(3) ?
N6_3 N5_3 C1_3 N4_3 . . . . -1.4(3) ?
N6_3 N5_3 C1_3 N1_3 . . . . 176.4(2) ?
N2_3 N1_3 C1_3 N4_3 . . . . 175.0(2) ?
N2_3 N1_3 C1_3 N5_3 . . . . -2.5(4) ?
N5_3 N6_3 C2_3 N4_3 . . . . 0.1(3) ?
N5_3 N6_3 C2_3 N7_3 . . . . -178.0(3) ?
C1_3 N4_3 C2_3 N6_3 . . . . -0.8(3) ?
C1_3 N4_3 C2_3 N7_3 . . . . 177.2(3) ?
O2_3 N7_3 C2_3 N6_3 . . . . -174.3(3) ?
O1_3 N7_3 C2_3 N6_3 . . . . 7.7(5) ?
O2_3 N7_3 C2_3 N4_3 . . . . 7.7(4) ?
O1_3 N7_3 C2_3 N4_3 . . . . -170.3(3) ?
C4_3 N8_3 C3_3 N9_3 . . . . -0.4(3) ?
C4_3 N8_3 C3_3 N3_3 . . . . 178.1(2) ?
N10_3 N9_3 C3_3 N8_3 . . . . 0.9(3) ?
N10_3 N9_3 C3_3 N3_3 . . . . -177.6(2) ?
N2_3 N3_3 C3_3 N8_3 . . . . -178.3(2) ?
N2_3 N3_3 C3_3 N9_3 . . . . 0.0(4) ?
N9_3 N10_3 C4_3 N8_3 . . . . 0.8(3) ?
N9_3 N10_3 C4_3 N11_3 . . . . -179.4(2) ?
C3_3 N8_3 C4_3 N10_3 . . . . -0.2(3) ?
C3_3 N8_3 C4_3 N11_3 . . . . 179.9(3) ?
O4_3 N11_3 C4_3 N10_3 . . . . 172.4(3) ?
O3_3 N11_3 C4_3 N10_3 . . . . -8.9(4) ?
O4_3 N11_3 C4_3 N8_3 . . . . -7.7(4) ?
O3_3 N11_3 C4_3 N8_3 . . . . 171.0(3) ?
C9_3 N13_3 C5_3 C6_3 . . . . 172.5(3) ?
C7_3 N13_3 C5_3 C6_3 . . . . -62.5(4) ?
C9_3 N13_3 C7_3 C8_3 . . . . -61.9(3) ?
C5_3 N13_3 C7_3 C8_3 . . . . 173.0(3) ?
C5_3 N13_3 C9_3 C10_3 . . . . -59.6(3) ?
C7_3 N13_3 C9_3 C10_3 . . . . 174.6(3) ?
C1_4 N1_4 N2_4 N3_4 . . . . 179.4(2) ?
N1_4 N2_4 N3_4 C3_4 . . . . 179.13(19) ?
C1_4 N5_4 N6_4 C2_4 . . . . 0.4(3) ?
C3_4 N9_4 N10_4 C4_4 . . . . 0.0(3) ?
C2_4 N4_4 C1_4 N5_4 . . . . -0.1(3) ?
C2_4 N4_4 C1_4 N1_4 . . . . -178.9(2) ?
N6_4 N5_4 C1_4 N4_4 . . . . -0.2(3) ?
N6_4 N5_4 C1_4 N1_4 . . . . 178.6(2) ?
N2_4 N1_4 C1_4 N4_4 . . . . 176.9(2) ?
N2_4 N1_4 C1_4 N5_4 . . . . -1.7(3) ?
N5_4 N6_4 C2_4 N4_4 . . . . -0.6(3) ?
N5_4 N6_4 C2_4 N7_4 . . . . -177.6(2) ?
C1_4 N4_4 C2_4 N6_4 . . . . 0.5(3) ?
C1_4 N4_4 C2_4 N7_4 . . . . 177.5(2) ?
O1_4 N7_4 C2_4 N6_4 . . . . -5.0(4) ?
O2_4 N7_4 C2_4 N6_4 . . . . 173.1(3) ?
O1_4 N7_4 C2_4 N4_4 . . . . 178.0(3) ?
O2_4 N7_4 C2_4 N4_4 . . . . -3.9(4) ?
C4_4 N8_4 C3_4 N9_4 . . . . 0.2(3) ?
C4_4 N8_4 C3_4 N3_4 . . . . 179.0(2) ?
N10_4 N9_4 C3_4 N8_4 . . . . -0.1(3) ?
N10_4 N9_4 C3_4 N3_4 . . . . -178.8(2) ?
N2_4 N3_4 C3_4 N8_4 . . . . 177.0(2) ?
N2_4 N3_4 C3_4 N9_4 . . . . -4.4(3) ?
N9_4 N10_4 C4_4 N8_4 . . . . 0.2(3) ?
N9_4 N10_4 C4_4 N11_4 . . . . -177.9(2) ?
C3_4 N8_4 C4_4 N10_4 . . . . -0.2(3) ?
C3_4 N8_4 C4_4 N11_4 . . . . 177.8(2) ?
O4_4 N11_4 C4_4 N10_4 . . . . 178.0(2) ?
O3_4 N11_4 C4_4 N10_4 . . . . -2.4(4) ?
O4_4 N11_4 C4_4 N8_4 . . . . 0.0(4) ?
O3_4 N11_4 C4_4 N8_4 . . . . 179.6(2) ?
C7_4 N13_4 C5_4 C6_4 . . . . -68.3(19) ?
C9_4 N13_4 C5_4 C6_4 . . . . 157.8(14) ?
C9_4 N13_4 C7_4 C8_4 . . . . -56(2) ?
C5_4 N13_4 C7_4 C8_4 . . . . 170.0(16) ?
C7_4 N13_4 C9_4 C10_4 . . . . -66.4(13) ?
C5_4 N13_4 C9_4 C10_4 . . . . 66.5(14) ?
C7B_4 N13B_4 C5B_4 C6B_4 . . . . -77.1(15) ?
C9B_4 N13B_4 C5B_4 C6B_4 . . . . 47.8(13) ?
C9B_4 N13B_4 C7B_4 C8B_4 . . . . 48(2) ?
C5B_4 N13B_4 C7B_4 C8B_4 . . . . 171.2(17) ?
C7B_4 N13B_4 C9B_4 C10B_4 . . . . 170.6(14) ?
C5B_4 N13B_4 C9B_4 C10B_4 . . . . 44.2(15) ?
C9C_4 N13C_4 C5C_4 C6C_4 . . . . -179.4(16) ?
C7C_4 N13C_4 C5C_4 C6C_4 . . . . -62.9(17) ?
C9C_4 N13C_4 C7C_4 C8C_4 . . . . -55.1(17) ?
C5C_4 N13C_4 C7C_4 C8C_4 . . . . 179.1(13) ?
C7C_4 N13C_4 C9C_4 C10C_4 . . . . -176.2(14) ?
C5C_4 N13C_4 C9C_4 C10C_4 . . . . -60.6(18) ?