#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:09:47 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/85/7238584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7238584
loop_
_publ_author_name
'Malińska, Maura'
'Nowacki, Jacek'
'Kapturkiewicz, Andrzej'
'Woźniak, Krzysztof'
_publ_section_title
;
 Differences in electron densities of phenoxazine and phenothiazine
 derivatives---charge density studies
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              4318
_journal_paper_doi               10.1039/c2ra01148d
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C25 H17 N1 O2'
_chemical_formula_sum            'C25 H17 N O2'
_chemical_formula_weight         363.4
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.130(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3769(3)
_cell_length_b                   29.7404(11)
_cell_length_c                   7.7536(3)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     1719.14(11)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
SAINT intergration software, Bruker AXS
SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_computing_structure_refinement
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
XD2006, A. Volkov et al., 2006
;
_computing_structure_solution
;
SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            82376
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R. H. Blessing, Cryst. Rev., 1987, 1, 3-58
R. H. Blessing, J. Appl. Cryst., 1989, 22, 396-397
;
_diffrn_reflns_theta_max         45.3
_diffrn_reflns_theta_min         2.5
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R. H. Blessing, Acta Cryst., 1995, A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_gt           0.026
_refine_ls_R_Fsqd_factor         0.037
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                7843
_reflns_number_total             14405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01148d.txt
_cod_data_source_block           PBO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C25 H17 N1 O2'
_cod_database_code               7238584
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) C(1) Z O(1) C(2) Y
O(13) C(21) Z O(13) C(19) Y
N(8) C(20) Z N(8) C(18) Y
C(1) O(1) Z C(1) C(22) Y
C(2) C(7) Z C(2) C(3) Y
C(3) H(3) Z C(3) C(4) Y
C(4) H(4) Z C(4) C(3) Y
C(5) C(6) Z C(5) C(4) Y
C(6) H(6) Z C(6) C(7) Y
C(7) H(7) Z C(7) C(6) Y
C(9) H(9) Z C(9) C(20) Y
C(10) H(10) Z C(10) C(11) Y
C(11) H(11) Z C(11) C(10) Y
C(12) H(12) Z C(12) C(21) Y
C(14) H(14) Z C(14) C(19) Y
C(15) H(15) Z C(15) C(16) Y
C(16) H(16) Z C(16) C(15) Y
C(17) H(17) Z C(17) C(16) Y
C(18) C(17) Z C(18) C(19) Y
C(19) C(14) Z C(19) O(13) Y
C(20) C(9) Z C(20) C(21) Y
C(21) C(12) Z C(21) O(13) Y
C(22) C(27) Z C(22) C(26) Y
C(23) H(23) Z C(23) C(24) Y
C(24) H(24) Z C(24) C(23) Y
C(25) H(25) Z C(25) C(26) Y
C(26) H(26) Z C(26) C(25) Y
C(27) H(27) Z C(27) C(23) Y
H(3) C(3) Z H(3) C(2) Y
H(4) C(4) Z H(4) C(3) Y
H(6) C(6) Z H(6) C(5) Y
H(7) C(7) Z H(7) C(6) Y
H(9) C(9) Z H(9) C(20) Y
H(10) C(10) Z H(10) C(9) Y
H(11) C(11) Z H(11) C(12) Y
H(12) C(12) Z H(12) C(21) Y
H(14) C(14) Z H(14) C(19) Y
H(15) C(15) Z H(15) C(14) Y
H(16) C(16) Z H(16) C(17) Y
H(17) C(17) Z H(17) C(16) Y
H(23) C(23) Z H(23) C(24) Y
H(24) C(24) Z H(24) C(23) Y
H(25) C(25) Z H(25) C(24) Y
H(26) C(26) Z H(26) C(22) Y
H(27) C(27) Z H(27) C(23) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
O(1) 5.8899 0 0.0139 0.0017 -0.0544 0.0106 0.0171 0.0031 -0.0248 -0.0054 -0.028
0.0079 -0.0311 0.097 -0.0283 0.0005 -0.0088 0.0062 0.0463 0.0174 0.0149 -0.0043
0.0031 0.0316 0.0728 0.0056 0.989071 0.9891 0.9891 0.9891 0.9891 0.9891
O(13) 5.9601 0 0.0021 -0.0502 -0.0016 -0.0132 0.0092 0.0002 0.0012 0.0091
0.0609 -0.0091 -0.0178 0.0535 -0.0171 -0.0146 -0.0118 0.0294 -0.0071 0.0072
0.0111 0.0273 -0.0196 0.0058 0.0136 -0.0048 0.989071 0.9891 0.9891 0.9891
0.9891 0.9891
N(8) 4.8538 0 0.0118 -0.0438 0.0007 -0.0087 0.0264 0.0255 0.0323 0.0453 0.1857
0.0005 -0.0145 0.1162 0.0003 0.0133 0.0024 0.0503 0.0544 0.0213 -0.0253 0.0618
0.025 0.0024 0.0522 0.0106 0.988201 0.858159 0.858159 0.858159 0.858159
0.858159
C(1) 4.2014 0 -0.0494 -0.0223 0.1348 0.1798 0.0058 0.0341 -0.1404 0.0455 0.4945
-0.0225 0.0356 0.3086 0.0016 -0.0373 0.0261 -0.0753 -0.056 0.0127 -0.0878
-0.1424 0.0328 -0.022 0.0285 -0.0944 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(2) 4.0289 0 0.015 0.1725 0.0039 0.0671 0.014 -0.0444 -0.1169 -0.0289 0.2929
-0.0087 0.0542 0.2301 -0.0321 0.022 -0.0556 -0.0548 -0.0309 0.0021 -0.0447
-0.1099 0.0491 0.0995 -0.0247 -0.05 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(3) 4.196 0 0.0094 0.0758 0.0155 0.1216 0.0086 0.0287 -0.1583 -0.0078 0.3385
0.049 0.0365 0.18 0.0014 -0.0035 -0.0383 0.0842 0.0016 0.0321 0.0093 -0.035
0.0091 0.0192 -0.0392 0.0015 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(4) 4.3161 0 -0.0544 -0.021 0.0739 0.1512 0.0197 0.0027 -0.1613 -0.0006 0.3286
-0.0074 0.0779 0.1973 0.003 0.0045 0.0086 0.143 -0.0398 0.0449 0.0029 -0.0246
-0.0347 -0.0538 -0.0037 0.013 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(5) 4.1741 0 -0.0226 0.0597 0.0993 0.128 0.0116 -0.0641 -0.0779 0.0315 0.3073
0.0179 -0.062 0.2312 0.0903 0.005 0.0323 0.0484 -0.0029 -0.0442 -0.0292 0.0336
-0.0573 0.0395 -0.0096 0.0205 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(6) 4.1894 0 -0.0957 0.0508 0.0167 0.102 0.0562 -0.0095 -0.1549 -0.039 0.2922
-0.0686 0.0689 0.2101 0.0289 -0.0334 -0.0152 0.0713 0.0219 0.0252 -0.0682 0.054
-0.0088 0.0358 -0.0012 0.0279 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(7) 4.2542 0 -0.0133 -0.0108 0.0863 0.0925 0.0112 -0.0157 -0.196 0.0111 0.3194
-0.0066 0.0689 0.2194 0.0899 0.038 0.0458 0.0834 -0.0577 -0.0599 0.0145 -0.0602
-0.0524 -0.0792 0.0196 -0.0102 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(9) 4.0907 0 -0.0556 -0.0769 0.0576 0.0913 0.0425 0.0773 -0.1565 -0.0271 0.352
-0.0133 -0.0415 0.1445 -0.0403 0.0097 0.045 0.0494 0.0211 0.0316 0.0466 0.0681
0.002 -0.0423 0.1047 -0.0531 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(10) 4.1701 0 -0.0475 0.002 0.0232 0.1464 0.0036 -0.0004 -0.1358 0.0359 0.3664
-0.0464 -0.0036 0.1693 -0.0169 0.0131 -0.0197 0.1744 -0.0806 -0.1 0.0369 0.0164
-0.0935 -0.0589 -0.005 -0.0274 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(11) 4.2823 0 -0.069 0.0941 0.1055 0.1424 -0.0005 0.0058 -0.1524 0.0156 0.3947
-0.0797 -0.0263 0.184 0.0273 -0.0702 -0.0416 0.1433 -0.1028 0.0009 0.0258
0.0337 -0.0762 0.0271 0.0634 0.0403 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(12) 4.3786 0 -0.0064 -0.0716 0.0121 0.0692 0.0214 0.0738 -0.2139 0.0011
0.3948 -0.0152 -0.0789 0.2019 -0.0445 0.0362 0.0371 0.1042 -0.0395 0.0155
-0.0058 -0.0276 -0.0404 0.0032 0.0901 0.0888 0.957424 0.822955 0.822955
0.822955 0.822955 0.822955
C(14) 4.193 0 0.0035 -0.0214 0.0238 0.1444 -0.0248 0.0361 -0.1749 0.0201 0.2366
-0.0118 0.0127 0.1428 -0.0652 0.0264 0.0324 0.0753 0.0312 -0.0581 -0.0447
0.0074 -0.0377 -0.0262 0.051 -0.0014 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(15) 4.2712 0 -0.0018 0.0429 -0.0133 0.1086 0.0634 0.0246 -0.1135 0.0251 0.371
-0.0588 0.0196 0.2084 -0.0423 0.0115 -0.0121 0.0714 0.0582 -0.0567 0.0344
0.0529 0.001 -0.0053 0.082 0.0297 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(16) 4.2875 0 -0.0044 -0.0233 0.1072 0.1076 -0.0039 -0.0204 -0.1494 -0.0683
0.3763 -0.0419 0.0731 0.2245 -0.0247 0.0061 0.0323 0.0969 0.0728 -0.0708
-0.0492 -0.0203 0.0038 -0.0279 0.0137 -0.0461 0.957424 0.822955 0.822955
0.822955 0.822955 0.822955
C(17) 4.2245 0 -0.0658 -0.015 0.0817 0.0915 0.0332 -0.0204 -0.1609 -0.0248
0.4019 -0.0257 0.0388 0.184 -0.0233 0.0175 0.0296 0.0467 0.048 -0.0597 0.0001
0.0517 0.01 -0.0758 0.0521 -0.0427 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(18) 4.0985 0 0.0164 0.0402 -0.0328 0.1195 0.0245 -0.0007 -0.0956 -0.0511
0.3624 0.0116 0.0551 0.2891 0.0028 0.0267 0.0927 -0.1463 0.1022 0.0195 -0.1414
0.0625 -0.0892 -0.0081 -0.0045 -0.001 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(19) 4.2296 0 0.0063 -0.0557 0.1094 0.1376 -0.0369 0.015 -0.1305 -0.0097
0.3266 0.0022 0.0259 0.3436 0.0064 0.0062 -0.022 0.1906 -0.0226 0.0968 0.0693
0.057 -0.0257 0.0252 0.0936 0.0157 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(20) 4.2796 0 0.0273 0.058 0.1177 0.1984 -0.0251 0.0003 -0.0953 0.0209 0.3895
-0.0246 0.0087 0.2756 -0.03 0.0346 -0.0132 0.082 -0.022 -0.0385 -0.0223 0.0086
-0.0917 -0.0438 -0.0409 0.0333 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(21) 4.2402 0 0.0744 -0.1103 0.0793 0.1597 -0.0044 -0.0276 -0.1159 0.0131
0.3111 0.0091 -0.0233 0.2367 0.021 0.0266 -0.0145 0.036 0.0251 0.0551 -0.0192
0.1021 -0.0437 0.0511 0.0386 0.0408 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(22) 4.1148 0 0.0597 0.1603 0.0851 0.1321 0.0121 0.0536 -0.1286 0.0115 0.4247
0.0617 -0.0151 0.2271 0.0765 0.0101 0.0068 0.077 0.0292 0.1024 0.0537 -0.1122
0.0447 -0.0354 0.1 0.0013 0.957424 0.822955 0.822955 0.822955 0.822955 0.822955
C(23) 4.1308 0 -0.0289 -0.0787 0.0396 0.1532 0.0522 0.032 -0.1147 0.0065 0.406
-0.0549 -0.0046 0.1654 0.0388 -0.0079 0.0021 0.0372 -0.0455 -0.1194 0.0233
0.018 -0.0332 -0.0823 0.0001 0.04 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
C(24) 4.3245 0 0.0212 0.0766 -0.0116 0.1639 -0.0377 0.0513 -0.2051 -0.107
0.3779 -0.035 -0.0795 0.2395 0.0845 0.024 0.0199 0.0905 -0.0159 0.069 -0.0579
-0.1344 -0.0056 0.028 0.0511 0.0273 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(25) 4.1236 0 0.0485 -0.0015 0.0597 0.0406 -0.0039 -0.0582 -0.1766 -0.0614
0.3676 0.0073 0.0447 0.1984 0.089 -0.0445 0.0063 0.0797 0.0332 -0.0102 -0.0114
-0.0103 0.0393 0.0756 0.0221 -0.0041 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(26) 4.1453 0 -0.0132 -0.0573 0.1123 0.0912 0.0516 -0.0399 -0.192 -0.0048
0.3062 0.0197 0.0652 0.1862 0.0446 -0.0056 0.0097 -0.0183 0.0727 0.0496 0.0613
-0.0871 0.0185 0.0513 0.0589 -0.0213 0.957424 0.822955 0.822955 0.822955
0.822955 0.822955
C(27) 3.9679 0 -0.0228 0.007 0.1237 0.0994 0.0167 -0.0143 -0.1894 0.0742 0.295
0.0231 0.081 0.164 -0.0083 0.0272 -0.035 0.1058 0.001 -0.0056 0.0407 -0.0625
-0.0524 0.0524 0.0408 0.0043 0.957424 0.822955 0.822955 0.822955 0.822955
0.822955
H(3) 0.7505 0 -0.0416 0.0282 0.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(4) 0.7051 0 -0.021 -0.0115 0.1247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(6) 0.7734 0 0.0505 -0.0078 0.1252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(7) 0.7429 0 -0.002 -0.0132 0.1185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(9) 0.7346 0 0.0425 -0.0006 0.1169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(10) 0.682 0 0.0789 -0.0271 0.1033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(11) 0.7017 0 0.0524 0.0234 0.1162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(12) 0.72 0 0.0271 0.0271 0.1373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(14) 0.7372 0 0.0266 0.021 0.1012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(15) 0.721 0 -0.0095 -0.0482 0.1246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(16) 0.7258 0 -0.0034 -0.003 0.0942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(17) 0.7429 0 0.0258 -0.0052 0.1236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(23) 0.6695 0 0.0143 0.0042 0.1283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(24) 0.6871 0 -0.0184 -0.0049 0.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(25) 0.7374 0 0.0088 0.0231 0.1514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(26) 0.8042 0 -0.0204 0.0207 0.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
H(27) 0.747 0 -0.0079 -0.0497 0.126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.13 1.29 1.29 1.29 1.29 1.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
O(1) O -0.00459(5) 0.246361(14) -0.26079(7) 0.026 1 4
O(13) O 0.72042(5) 0.007405(12) 0.28942(5) 0.017 1 4
N(8) N 0.45520(5) 0.074271(13) 0.13274(5) 0.014 1 4
C(1) C -0.06816(6) 0.210485(15) -0.24431(6) 0.015 1 4
C(2) C 0.05588(5) 0.172501(14) -0.14093(6) 0.013 1 4
C(3) C 0.04778(6) 0.131654(15) -0.23345(6) 0.014 1 4
C(4) C 0.18096(5) 0.099451(15) -0.14354(6) 0.013 1 4
C(5) C 0.31776(5) 0.107036(14) 0.04308(6) 0.012 1 4
C(6) C 0.31892(6) 0.146584(15) 0.14046(6) 0.014 1 4
C(7) C 0.19074(6) 0.179597(15) 0.04707(6) 0.014 1 4
C(9) C 0.24445(6) 0.021710(15) 0.16532(6) 0.014 1 4
C(10) C 0.21116(6) -0.020141(16) 0.22389(6) 0.016 1 4
C(11) C 0.34693(7) -0.051761(16) 0.30445(7) 0.017 1 4
C(12) C 0.51697(6) -0.041556(15) 0.32498(6) 0.016 1 4
C(14) C 0.94599(6) 0.059859(17) 0.33625(6) 0.016 1 4
C(15) C 1.00245(6) 0.102763(17) 0.31606(6) 0.017 1 4
C(16) C 0.87692(6) 0.136897(17) 0.23796(6) 0.016 1 4
C(17) C 0.69566(6) 0.128257(16) 0.17944(6) 0.015 1 4
C(18) C 0.63635(5) 0.085310(15) 0.19586(5) 0.012 1 4
C(19) C 0.76595(5) 0.051326(15) 0.27497(6) 0.013 1 4
C(20) C 0.41396(5) 0.032159(14) 0.18429(5) 0.012 1 4
C(21) C 0.54880(6) -0.000308(14) 0.26476(6) 0.013 1 4
C(22) C -0.26482(5) 0.204961(14) -0.32012(6) 0.012 1 4
C(23) C -0.51915(6) 0.168594(16) -0.31167(6) 0.016 1 4
C(24) C -0.63253(6) 0.201016(17) -0.43698(6) 0.016 1 4
C(25) C -0.56237(6) 0.235252(16) -0.50568(6) 0.016 1 4
C(26) C -0.37967(6) 0.237352(15) -0.44724(6) 0.015 1 4
C(27) C -0.33541(6) 0.170370(15) -0.25384(6) 0.013 1 4
H(3) H -0.057113 0.12617 -0.379441 0.027 1 4
H(4) H 0.181858 0.06842 -0.216183 0.027 1 4
H(6) H 0.421214 0.150559 0.28885 0.028 1 4
H(7) H 0.192375 0.210842 0.119597 0.029 1 4
H(9) H 0.140627 0.047171 0.11177 0.027 1 4
H(10) H 0.080589 -0.026858 0.215096 0.031 1 4
H(11) H 0.322428 -0.083417 0.357282 0.034 1 4
H(12) H 0.625937 -0.065505 0.388354 0.032 1 4
H(14) H 1.038797 0.032195 0.398929 0.03 1 4
H(15) H 1.143539 0.108539 0.360783 0.032 1 4
H(16) H 0.914865 0.17069 0.219553 0.033 1 4
H(17) H 0.603992 0.156236 0.119357 0.029 1 4
H(23) H -0.574191 0.142963 -0.254864 0.028 1 4
H(24) H -0.77513 0.200161 -0.480813 0.029 1 4
H(25) H -0.650982 0.259951 -0.606559 0.031 1 4
H(26) H -0.324117 0.264098 -0.498179 0.032 1 4
H(27) H -0.248956 0.145353 -0.15301 0.027 1 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(19) O(13) C(21) 117.08(3) 1_555 1_555 1_555 yes
C(5) N(8) C(18) 120.97(4) 1_555 1_555 1_555 yes
C(5) N(8) C(20) 119.99(4) 1_555 1_555 1_555 yes
C(18) N(8) C(20) 118.43(3) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 119.00(4) 1_555 1_555 1_555 yes
O(1) C(1) C(22) 120.79(4) 1_555 1_555 1_555 yes
C(2) C(1) C(22) 120.18(4) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 121.49(4) 1_555 1_555 1_555 yes
C(1) C(2) C(7) 118.65(4) 1_555 1_555 1_555 yes
C(3) C(2) C(7) 119.68(4) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.07(4) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 119.61(4) 1_555 1_555 1_555 yes
C(4) C(3) H(3) 120.18(4) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.99(4) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 121.32(4) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 118.69(4) 1_555 1_555 1_555 yes
N(8) C(5) C(4) 119.64(4) 1_555 1_555 1_555 yes
N(8) C(5) C(6) 120.53(4) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.83(4) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.03(4) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 118.28(4) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 121.69(4) 1_555 1_555 1_555 yes
C(2) C(7) C(6) 120.19(4) 1_555 1_555 1_555 yes
C(2) C(7) H(7) 119.02(4) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 120.78(4) 1_555 1_555 1_555 yes
C(10) C(9) C(20) 120.62(4) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 120.23(4) 1_555 1_555 1_555 yes
C(20) C(9) H(9) 119.06(4) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 120.47(4) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 119.33(4) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 120.06(4) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 119.34(4) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 120.15(5) 1_555 1_555 1_555 yes
C(12) C(11) H(11) 120.43(4) 1_555 1_555 1_555 yes
C(11) C(12) C(21) 120.00(4) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 121.00(4) 1_555 1_555 1_555 yes
C(21) C(12) H(12) 119.00(4) 1_555 1_555 1_555 yes
C(15) C(14) C(19) 120.14(4) 1_555 1_555 1_555 yes
C(15) C(14) H(14) 122.33(4) 1_555 1_555 1_555 yes
C(19) C(14) H(14) 117.53(4) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 119.38(4) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 119.06(4) 1_555 1_555 1_555 yes
C(16) C(15) H(15) 121.56(5) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 120.20(4) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 121.82(4) 1_555 1_555 1_555 yes
C(17) C(16) H(16) 117.97(4) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 121.19(4) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 116.82(4) 1_555 1_555 1_555 yes
C(18) C(17) H(17) 121.99(4) 1_555 1_555 1_555 yes
N(8) C(18) C(17) 123.68(4) 1_555 1_555 1_555 yes
N(8) C(18) C(19) 118.79(4) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 117.51(4) 1_555 1_555 1_555 yes
O(13) C(19) C(14) 116.40(4) 1_555 1_555 1_555 yes
O(13) C(19) C(18) 122.01(4) 1_555 1_555 1_555 yes
C(14) C(19) C(18) 121.56(4) 1_555 1_555 1_555 yes
N(8) C(20) C(9) 122.65(4) 1_555 1_555 1_555 yes
N(8) C(20) C(21) 119.29(4) 1_555 1_555 1_555 yes
C(9) C(20) C(21) 118.02(4) 1_555 1_555 1_555 yes
O(13) C(21) C(12) 116.76(4) 1_555 1_555 1_555 yes
O(13) C(21) C(20) 121.70(4) 1_555 1_555 1_555 yes
C(12) C(21) C(20) 121.54(4) 1_555 1_555 1_555 yes
C(1) C(22) C(26) 119.01(4) 1_555 1_555 1_555 yes
C(1) C(22) C(27) 121.04(4) 1_555 1_555 1_555 yes
C(26) C(22) C(27) 119.72(4) 1_555 1_555 1_555 yes
C(24) C(23) C(27) 120.03(4) 1_555 1_555 1_555 yes
C(24) C(23) H(23) 119.36(4) 1_555 1_555 1_555 yes
C(27) C(23) H(23) 120.55(4) 1_555 1_555 1_555 yes
C(23) C(24) C(25) 119.98(4) 1_555 1_555 1_555 yes
C(23) C(24) H(24) 120.47(4) 1_555 1_555 1_555 yes
C(25) C(24) H(24) 119.54(4) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 120.15(4) 1_555 1_555 1_555 yes
C(24) C(25) H(25) 120.05(4) 1_555 1_555 1_555 yes
C(26) C(25) H(25) 119.79(4) 1_555 1_555 1_555 yes
C(22) C(26) C(25) 120.08(4) 1_555 1_555 1_555 yes
C(22) C(26) H(26) 119.37(4) 1_555 1_555 1_555 yes
C(25) C(26) H(26) 120.54(4) 1_555 1_555 1_555 yes
C(22) C(27) C(23) 120.02(4) 1_555 1_555 1_555 yes
C(22) C(27) H(27) 121.06(4) 1_555 1_555 1_555 yes
C(23) C(27) H(27) 118.88(4) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(1) 1.2249(6) 1_555 1_555 yes
O(13) C(19) 1.3796(6) 1_555 1_555 yes
O(13) C(21) 1.3803(5) 1_555 1_555 yes
N(8) C(5) 1.4242(5) 1_555 1_555 yes
N(8) C(18) 1.4045(5) 1_555 1_555 yes
N(8) C(20) 1.4049(6) 1_555 1_555 yes
C(1) C(2) 1.4962(6) 1_555 1_555 yes
C(1) C(22) 1.4843(6) 1_555 1_555 yes
C(2) C(3) 1.3967(6) 1_555 1_555 yes
C(2) C(7) 1.3941(6) 1_555 1_555 yes
C(3) C(4) 1.3923(6) 1_555 1_555 yes
C(3) H(3) 1.0830(4) 1_555 1_555 yes
C(4) C(5) 1.3948(5) 1_555 1_555 yes
C(4) H(4) 1.0830(4) 1_555 1_555 yes
C(5) C(6) 1.3953(6) 1_555 1_555 yes
C(6) C(7) 1.3900(6) 1_555 1_555 yes
C(6) H(6) 1.0830(4) 1_555 1_555 yes
C(7) H(7) 1.0830(4) 1_555 1_555 yes
C(9) C(10) 1.3960(6) 1_555 1_555 yes
C(9) C(20) 1.3943(6) 1_555 1_555 yes
C(9) H(9) 1.0830(4) 1_555 1_555 yes
C(10) C(11) 1.3857(7) 1_555 1_555 yes
C(10) H(10) 1.0830(5) 1_555 1_555 yes
C(11) C(12) 1.3927(7) 1_555 1_555 yes
C(11) H(11) 1.0830(5) 1_555 1_555 yes
C(12) C(21) 1.3811(6) 1_555 1_555 yes
C(12) H(12) 1.0830(4) 1_555 1_555 yes
C(14) C(15) 1.3942(7) 1_555 1_555 yes
C(14) C(19) 1.3825(6) 1_555 1_555 yes
C(14) H(14) 1.0830(5) 1_555 1_555 yes
C(15) C(16) 1.3864(7) 1_555 1_555 yes
C(15) H(15) 1.0830(4) 1_555 1_555 yes
C(16) C(17) 1.3961(6) 1_555 1_555 yes
C(16) H(16) 1.0830(5) 1_555 1_555 yes
C(17) C(18) 1.3972(6) 1_555 1_555 yes
C(17) H(17) 1.0830(4) 1_555 1_555 yes
C(18) C(19) 1.4032(6) 1_555 1_555 yes
C(20) C(21) 1.3981(6) 1_555 1_555 yes
C(22) C(26) 1.4001(6) 1_555 1_555 yes
C(22) C(27) 1.3962(6) 1_555 1_555 yes
C(23) C(24) 1.3907(7) 1_555 1_555 yes
C(23) C(27) 1.3941(6) 1_555 1_555 yes
C(23) H(23) 1.0830(5) 1_555 1_555 yes
C(24) C(25) 1.3969(7) 1_555 1_555 yes
C(24) H(24) 1.0830(5) 1_555 1_555 yes
C(25) C(26) 1.3853(6) 1_555 1_555 yes
C(25) H(25) 1.0830(4) 1_555 1_555 yes
C(26) H(26) 1.0830(4) 1_555 1_555 yes
C(27) H(27) 1.0830(4) 1_555 1_555 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C(19) O(13) C(21) C(12) -164.64(6) 1_555 1_555 1_555 1_555 yes
C(21) O(13) C(19) C(14) 167.90(6) 1_555 1_555 1_555 1_555 yes
C(21) O(13) C(19) C(18) -14.36(4) 1_555 1_555 1_555 1_555 yes
C(19) O(13) C(21) C(20) 14.82(4) 1_555 1_555 1_555 1_555 yes
C(18) N(8) C(5) C(4) 121.62(5) 1_555 1_555 1_555 1_555 yes
C(18) N(8) C(5) C(6) -58.41(4) 1_555 1_555 1_555 1_555 yes
C(5) N(8) C(18) C(17) 1.05(4) 1_555 1_555 1_555 1_555 yes
C(5) N(8) C(18) C(19) -177.02(6) 1_555 1_555 1_555 1_555 yes
C(20) N(8) C(5) C(4) -67.46(4) 1_555 1_555 1_555 1_555 yes
C(20) N(8) C(5) C(6) 112.50(5) 1_555 1_555 1_555 1_555 yes
C(5) N(8) C(20) C(9) -5.12(4) 1_555 1_555 1_555 1_555 yes
C(5) N(8) C(20) C(21) 177.34(6) 1_555 1_555 1_555 1_555 yes
C(18) N(8) C(20) C(9) 166.02(6) 1_555 1_555 1_555 1_555 yes
C(20) N(8) C(18) C(17) -170.01(6) 1_555 1_555 1_555 1_555 yes
C(20) N(8) C(18) C(19) 11.93(4) 1_555 1_555 1_555 1_555 yes
C(18) N(8) C(20) C(21) -11.51(4) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(3) -119.95(6) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(7) 55.13(5) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(22) C(26) 13.96(4) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(22) C(27) -160.44(6) 1_555 1_555 1_555 1_555 yes
C(22) C(1) C(2) C(3) 61.88(5) 1_555 1_555 1_555 1_555 yes
C(22) C(1) C(2) C(7) -123.04(5) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(22) C(26) -167.91(6) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(22) C(27) 17.70(4) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 170.57(6) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) -5.02(4) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) C(6) -173.76(6) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(7) H(7) 7.38(4) 1_555 1_555 1_555 1_555 yes
C(7) C(2) C(3) C(4) -4.46(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) C(6) 1.42(4) 1_555 1_555 1_555 1_555 yes
C(7) C(2) C(3) H(3) 179.95(6) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(7) H(7) -177.44(6) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 3.19(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) H(4) -176.18(6) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) C(5) 178.76(6) 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(4) H(4) -0.61(4) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) N(8) -178.92(6) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 1.12(4) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) N(8) 0.47(4) 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) C(6) -179.49(6) 1_555 1_555 1_555 1_555 yes
N(8) C(5) C(6) C(7) 175.88(6) 1_555 1_555 1_555 1_555 yes
N(8) C(5) C(6) H(6) -4.25(4) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) -4.16(4) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) H(6) 175.72(6) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(2) 2.89(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) H(7) -178.27(6) 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(7) C(2) -176.98(7) 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(7) H(7) 1.86(4) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(20) N(8) -178.07(6) 1_555 1_555 1_555 1_555 yes
C(20) C(9) C(10) C(11) 0.92(4) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(20) C(21) -0.50(4) 1_555 1_555 1_555 1_555 yes
C(20) C(9) C(10) H(10) 176.68(7) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) C(11) -175.71(7) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(10) H(10) 0.04(4) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(20) N(8) -1.39(4) 1_555 1_555 1_555 1_555 yes
H(9) C(9) C(20) C(21) 176.17(6) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) -0.57(4) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) H(11) 176.44(7) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) C(12) -176.29(7) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(11) H(11) 0.72(4) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(21) -0.19(4) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) H(12) 179.56(7) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(12) C(21) -177.19(7) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(12) H(12) 2.57(4) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(21) O(13) -179.92(6) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(21) C(20) 0.62(4) 1_555 1_555 1_555 1_555 yes
H(12) C(12) C(21) O(13) 0.32(4) 1_555 1_555 1_555 1_555 yes
H(12) C(12) C(21) C(20) -179.14(7) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(19) O(13) 176.20(6) 1_555 1_555 1_555 1_555 yes
C(19) C(14) C(15) C(16) 1.38(4) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(19) C(18) -1.54(4) 1_555 1_555 1_555 1_555 yes
C(19) C(14) C(15) H(15) -178.10(7) 1_555 1_555 1_555 1_555 yes
H(14) C(14) C(15) C(16) -178.77(7) 1_555 1_555 1_555 1_555 yes
H(14) C(14) C(15) H(15) 1.75(4) 1_555 1_555 1_555 1_555 yes
H(14) C(14) C(19) O(13) -3.66(4) 1_555 1_555 1_555 1_555 yes
H(14) C(14) C(19) C(18) 178.60(7) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) -0.26(4) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) H(16) -179.94(7) 1_555 1_555 1_555 1_555 yes
H(15) C(15) C(16) C(17) 179.20(7) 1_555 1_555 1_555 1_555 yes
H(15) C(15) C(16) H(16) -0.47(4) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) -0.72(4) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) H(17) -179.91(7) 1_555 1_555 1_555 1_555 yes
H(16) C(16) C(17) C(18) 178.97(7) 1_555 1_555 1_555 1_555 yes
H(16) C(16) C(17) H(17) -0.23(4) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) N(8) -177.51(7) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) 0.57(4) 1_555 1_555 1_555 1_555 yes
H(17) C(17) C(18) N(8) 1.64(4) 1_555 1_555 1_555 1_555 yes
H(17) C(17) C(18) C(19) 179.73(6) 1_555 1_555 1_555 1_555 yes
N(8) C(18) C(19) O(13) 1.12(4) 1_555 1_555 1_555 1_555 yes
N(8) C(18) C(19) C(14) 178.74(6) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) O(13) -177.06(6) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(14) 0.56(4) 1_555 1_555 1_555 1_555 yes
N(8) C(20) C(21) O(13) -2.06(4) 1_555 1_555 1_555 1_555 yes
N(8) C(20) C(21) C(12) 177.38(6) 1_555 1_555 1_555 1_555 yes
C(9) C(20) C(21) O(13) -179.71(6) 1_555 1_555 1_555 1_555 yes
C(9) C(20) C(21) C(12) -0.27(4) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(26) C(25) -173.96(6) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(26) H(26) 5.55(4) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(27) C(23) 173.29(6) 1_555 1_555 1_555 1_555 yes
C(1) C(22) C(27) H(27) -4.29(4) 1_555 1_555 1_555 1_555 yes
C(26) C(22) C(27) C(23) -1.06(4) 1_555 1_555 1_555 1_555 yes
C(27) C(22) C(26) C(25) 0.51(4) 1_555 1_555 1_555 1_555 yes
C(27) C(22) C(26) H(26) -179.99(6) 1_555 1_555 1_555 1_555 yes
C(26) C(22) C(27) H(27) -178.64(6) 1_555 1_555 1_555 1_555 yes
C(24) C(23) C(27) C(22) 0.65(4) 1_555 1_555 1_555 1_555 yes
C(27) C(23) C(24) C(25) 0.31(4) 1_555 1_555 1_555 1_555 yes
C(27) C(23) C(24) H(24) -179.05(7) 1_555 1_555 1_555 1_555 yes
C(24) C(23) C(27) H(27) 178.29(7) 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(24) C(25) 177.63(7) 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(24) H(24) -1.74(4) 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(27) C(22) -176.63(7) 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(27) H(27) 1.01(4) 1_555 1_555 1_555 1_555 yes
C(23) C(24) C(25) C(26) -0.87(4) 1_555 1_555 1_555 1_555 yes
C(23) C(24) C(25) H(25) 178.20(7) 1_555 1_555 1_555 1_555 yes
H(24) C(24) C(25) C(26) 178.51(7) 1_555 1_555 1_555 1_555 yes
H(24) C(24) C(25) H(25) -2.42(4) 1_555 1_555 1_555 1_555 yes
C(24) C(25) C(26) C(22) 0.45(4) 1_555 1_555 1_555 1_555 yes
C(24) C(25) C(26) H(26) -179.05(7) 1_555 1_555 1_555 1_555 yes
H(25) C(25) C(26) C(22) -178.62(7) 1_555 1_555 1_555 1_555 yes
H(25) C(25) C(26) H(26) 1.88(4) 1_555 1_555 1_555 1_555 yes
