#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/02/2230250.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_2230250
loop_
_publ_author_name
'Schollmeyer, Dieter'
'Detert, Heiner'
_publ_section_title
;
 N,N-Dihexyl-4-[2-(4-nitrophenyl)vinyl]aniline
;
_journal_coeditor_code           BT5539
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1384
_journal_page_last               o1385
_journal_paper_doi               10.1107/S1600536811016709
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H36 N2 O2'
_chemical_formula_moiety         'C26 H36 N2 O2'
_chemical_formula_sum            'C26 H36 N2 O2'
_chemical_formula_weight         408.57
_chemical_melting_point          351
_chemical_name_common            4-Dihexylamino-4-nitro-stilbene
_chemical_name_systematic
;
N,N-Dihexyl-4-[2-(4-nitrophenyl)vinyl]aniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.297(3)
_cell_angle_beta                 94.834(3)
_cell_angle_gamma                112.696(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6574(9)
_cell_length_b                   11.4153(10)
_cell_length_c                   23.604(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.2
_cell_volume                     2380.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90478
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         11464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+2.7950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2060
_refine_ls_wR_factor_ref         0.2392
_reflns_number_gt                7228
_reflns_number_total             11464
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5539.cif
_cod_data_source_block           I
_cod_database_code               2230250
_cod_database_fobs_code          2230250
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7433(2) 0.6361(2) 0.55422(10) 0.0267(5) Uani d . 1 1 . .
C C2A 0.6830(3) 0.5037(2) 0.55662(11) 0.0292(5) Uani d . 1 1 . .
H H2A 0.6312 0.4494 0.5230 0.035 Uiso calc R 1 1 . .
C C3A 0.6969(3) 0.4498(2) 0.60700(11) 0.0299(5) Uani d . 1 1 . .
H H3A 0.6565 0.3598 0.6078 0.036 Uiso calc R 1 1 . .
C C4A 0.7708(3) 0.5296(2) 0.65599(11) 0.0286(5) Uani d . 1 1 . .
C C5A 0.8300(3) 0.6620(3) 0.65598(11) 0.0333(5) Uani d . 1 1 . .
H H5A 0.8784 0.7154 0.6902 0.040 Uiso calc R 1 1 . .
C C6A 0.8169(3) 0.7144(2) 0.60510(11) 0.0316(5) Uani d . 1 1 . .
H H6A 0.8582 0.8045 0.6046 0.038 Uiso calc R 1 1 . .
C C7A 0.7272(3) 0.6856(2) 0.49919(11) 0.0289(5) Uani d . 1 1 . .
H H7A 0.6800 0.6240 0.4673 0.035 Uiso calc R 1 1 . .
C C8A 0.7720(3) 0.8085(2) 0.48902(11) 0.0280(5) Uani d . 1 1 . .
H H8A 0.8220 0.8702 0.5206 0.034 Uiso calc R 1 1 . .
C C9A 0.7519(2) 0.8571(2) 0.43441(10) 0.0253(5) Uani d . 1 1 . .
C C10A 0.6745(3) 0.7776(2) 0.38404(11) 0.0285(5) Uani d . 1 1 . .
H H10A 0.6391 0.6877 0.3846 0.034 Uiso calc R 1 1 . .
C C11A 0.6488(3) 0.8271(2) 0.33405(11) 0.0296(5) Uani d . 1 1 . .
H H11A 0.5953 0.7704 0.3013 0.036 Uiso calc R 1 1 . .
C C12A 0.7001(3) 0.9604(2) 0.33048(11) 0.0288(5) Uani d . 1 1 . .
C C13A 0.7832(3) 1.0403(2) 0.38008(11) 0.0301(5) Uani d . 1 1 . .
H H13A 0.8232 1.1303 0.3792 0.036 Uiso calc R 1 1 . .
C C14A 0.8068(3) 0.9889(2) 0.42997(11) 0.0285(5) Uani d . 1 1 . .
H H14A 0.8625 1.0454 0.4626 0.034 Uiso calc R 1 1 . .
N N15A 0.6672(3) 1.0079(2) 0.28070(9) 0.0358(5) Uani d . 1 1 . .
C C16A 0.5310(3) 0.9287(3) 0.24208(12) 0.0367(6) Uani d . 1 1 . .
H H16A 0.4798 0.9840 0.2287 0.044 Uiso calc R 1 1 . .
H H16B 0.4612 0.8650 0.2641 0.044 Uiso calc R 1 1 . .
C C17A 0.5583(3) 0.8580(3) 0.18967(11) 0.0365(6) Uani d . 1 1 . .
H H17A 0.6124 0.9210 0.1637 0.044 Uiso calc R 1 1 . .
H H17B 0.6238 0.8135 0.2022 0.044 Uiso calc R 1 1 . .
C C18A 0.4126(3) 0.7616(3) 0.15729(12) 0.0426(7) Uani d . 1 1 . .
H H18A 0.3463 0.8061 0.1457 0.051 Uiso calc R 1 1 . .
H H18B 0.3598 0.6979 0.1832 0.051 Uiso calc R 1 1 . .
C C19A 0.4365(3) 0.6919(3) 0.10420(13) 0.0492(7) Uani d . 1 1 . .
H H19A 0.4856 0.7553 0.0776 0.059 Uiso calc R 1 1 . .
H H19B 0.5061 0.6503 0.1156 0.059 Uiso calc R 1 1 . .
C C20A 0.2913(4) 0.5916(4) 0.07301(16) 0.0611(9) Uani d . 1 1 . .
H H20A 0.2211 0.6328 0.0618 0.073 Uiso calc R 1 1 . .
H H20B 0.2426 0.5275 0.0994 0.073 Uiso calc R 1 1 . .
C C21A 0.3172(6) 0.5242(5) 0.0199(2) 0.0898(14) Uani d . 1 1 . .
H H21A 0.3559 0.5857 -0.0080 0.135 Uiso calc R 1 1 . .
H H21B 0.2216 0.4562 0.0032 0.135 Uiso calc R 1 1 . .
H H21C 0.3909 0.4871 0.0304 0.135 Uiso calc R 1 1 . .
C C22A 0.7282(4) 1.1465(3) 0.27664(12) 0.0441(7) Uani d . 1 1 . .
H H22A 0.8241 1.1864 0.3023 0.053 Uiso calc R 1 1 . .
H H22B 0.6562 1.1809 0.2905 0.053 Uiso calc R 1 1 . .
C C23A 0.7578(3) 1.1851(3) 0.21672(13) 0.0458(7) Uani d . 1 1 . .
H H23A 0.6626 1.1428 0.1908 0.055 Uiso calc R 1 1 . .
H H23B 0.7865 1.2783 0.2174 0.055 Uiso calc R 1 1 . .
C C24A 0.8803(3) 1.1523(3) 0.19208(13) 0.0414(6) Uani d . 1 1 . .
H H24A 0.8647 1.0635 0.1987 0.050 Uiso calc R 1 1 . .
H H24B 0.9802 1.2094 0.2121 0.050 Uiso calc R 1 1 . .
C C25A 0.8794(4) 1.1664(4) 0.12703(16) 0.0613(9) Uani d . 1 1 . .
H H25A 0.9547 1.1366 0.1125 0.074 Uiso calc R 1 1 . .
H H25B 0.7788 1.1096 0.1076 0.074 Uiso calc R 1 1 . .
C C26A 0.9133(5) 1.2980(4) 0.11120(16) 0.0713(11) Uani d . 1 1 . .
H H26A 1.0138 1.3557 0.1305 0.086 Uiso calc R 1 1 . .
H H26B 0.8374 1.3280 0.1249 0.086 Uiso calc R 1 1 . .
C C27A 0.9124(7) 1.3054(6) 0.04722(19) 0.1085(18) Uani d . 1 1 . .
H H27A 0.9906 1.2796 0.0337 0.163 Uiso calc R 1 1 . .
H H27B 0.9326 1.3932 0.0387 0.163 Uiso calc R 1 1 . .
H H27C 0.8133 1.2482 0.0279 0.163 Uiso calc R 1 1 . .
N N28A 0.7893(2) 0.4731(2) 0.70886(10) 0.0372(5) Uani d . 1 1 . .
O O29A 0.8486(3) 0.5447(2) 0.75293(9) 0.0525(6) Uani d . 1 1 . .
O O30A 0.7460(3) 0.3564(2) 0.70650(10) 0.0582(6) Uani d . 1 1 . .
C C1B 0.7306(3) 0.1556(2) 0.55379(10) 0.0259(5) Uani d . 1 1 . .
C C2B 0.8781(3) 0.1709(2) 0.57579(11) 0.0295(5) Uani d . 1 1 . .
H H2B 0.9621 0.2248 0.5585 0.035 Uiso calc R 1 1 . .
C C3B 0.9028(3) 0.1091(2) 0.62198(11) 0.0299(5) Uani d . 1 1 . .
H H3B 1.0025 0.1198 0.6361 0.036 Uiso calc R 1 1 . .
C C4B 0.7792(3) 0.0308(2) 0.64740(10) 0.0284(5) Uani d . 1 1 . .
C C5B 0.6329(3) 0.0132(2) 0.62734(11) 0.0324(5) Uani d . 1 1 . .
H H5B 0.5497 -0.0404 0.6451 0.039 Uiso calc R 1 1 . .
C C6B 0.6098(3) 0.0750(2) 0.58092(11) 0.0311(5) Uani d . 1 1 . .
H H6B 0.5095 0.0626 0.5669 0.037 Uiso calc R 1 1 . .
C C7B 0.6979(3) 0.2171(2) 0.50471(10) 0.0283(5) Uani d . 1 1 . .
H H7B 0.5943 0.1947 0.4918 0.034 Uiso calc R 1 1 . .
C C8B 0.7989(3) 0.3022(2) 0.47587(10) 0.0281(5) Uani d . 1 1 . .
H H8B 0.9025 0.3254 0.4891 0.034 Uiso calc R 1 1 . .
C C9B 0.7659(3) 0.3625(2) 0.42645(10) 0.0267(5) Uani d . 1 1 . .
C C10B 0.8844(3) 0.4518(2) 0.40158(11) 0.0328(5) Uani d . 1 1 . .
H H10B 0.9853 0.4735 0.4182 0.039 Uiso calc R 1 1 . .
C C11B 0.8600(3) 0.5092(3) 0.35394(11) 0.0352(6) Uani d . 1 1 . .
H H11B 0.9441 0.5697 0.3391 0.042 Uiso calc R 1 1 . .
C C12B 0.7125(3) 0.4798(2) 0.32682(11) 0.0306(5) Uani d . 1 1 . .
C C13B 0.5924(3) 0.3903(2) 0.35199(11) 0.0320(5) Uani d . 1 1 . .
H H13B 0.4914 0.3676 0.3353 0.038 Uiso calc R 1 1 . .
C C14B 0.6190(3) 0.3355(2) 0.40022(11) 0.0301(5) Uani d . 1 1 . .
H H14B 0.5352 0.2775 0.4162 0.036 Uiso calc R 1 1 . .
N N15B 0.6857(3) 0.5360(2) 0.27927(10) 0.0399(5) Uani d . 1 1 . .
C C16B 0.8077(4) 0.6393(3) 0.25697(14) 0.0484(7) Uani d . 1 1 . .
H H16C 0.8825 0.6912 0.2893 0.058 Uiso calc R 1 1 . .
H H16D 0.7651 0.6953 0.2382 0.058 Uiso calc R 1 1 . .
C C17B 0.8870(4) 0.5911(3) 0.21473(15) 0.0531(8) Uani d . 1 1 . .
H H17C 0.8140 0.5416 0.1815 0.064 Uiso calc R 1 1 . .
H H17D 0.9291 0.5341 0.2329 0.064 Uiso calc R 1 1 . .
C C18B 1.0185(4) 0.7074(4) 0.19407(18) 0.0707(11) Uani d . 1 1 B .
H H18C 1.0846 0.7591 0.2284 0.085 Uiso calc R 1 1 . .
H H18D 1.0796 0.6728 0.1721 0.085 Uiso calc R 1 1 . .
C C19B 0.9767(6) 0.7943(5) 0.1586(2) 0.0883(15) Uani d . 1 1 . .
H H19C 0.9155 0.8296 0.1801 0.106 Uiso calc PR 0.72 1 A 1
H H19D 1.0702 0.8666 0.1523 0.106 Uiso calc PR 0.72 1 A 1
H H19E 0.8662 0.7658 0.1590 0.106 Uiso calc PR 0.28 1 A 2
H H19F 1.0218 0.8781 0.1817 0.106 Uiso calc PR 0.28 1 A 2
C C20B 0.8959(6) 0.7375(5) 0.1057(3) 0.0666(14) Uani d P 0.72 1 B 1
H H20C 0.7942 0.6760 0.1117 0.080 Uiso calc PR 0.72 1 B 1
H H20D 0.9481 0.6893 0.0868 0.080 Uiso calc PR 0.72 1 B 1
C C20C 1.0014(17) 0.8248(15) 0.0996(6) 0.068(4) Uani d P 0.28 1 B 2
H H20E 1.0229 0.7558 0.0799 0.081 Uiso calc PR 0.28 1 B 2
H H20F 1.0935 0.9041 0.1012 0.081 Uiso calc PR 0.28 1 B 2
C C21B 0.8777(7) 0.8424(5) 0.0632(2) 0.1038(18) Uani d . 1 1 . .
H H21D 0.8136 0.8818 0.0791 0.156 Uiso calc PR 0.72 1 B 1
H H21E 0.8312 0.7990 0.0253 0.156 Uiso calc PR 0.72 1 B 1
H H21F 0.9775 0.9085 0.0602 0.156 Uiso calc PR 0.72 1 B 1
H H21G 0.8265 0.8825 0.0870 0.156 Uiso calc PR 0.28 1 B 2
H H21H 0.8049 0.7592 0.0456 0.156 Uiso calc PR 0.28 1 B 2
H H21I 0.9207 0.8971 0.0333 0.156 Uiso calc PR 0.28 1 B 2
C C22B 0.5380(3) 0.4863(3) 0.24494(12) 0.0399(6) Uani d . 1 1 . .
H H22C 0.5326 0.5515 0.2200 0.048 Uiso calc R 1 1 . .
H H22D 0.4585 0.4712 0.2708 0.048 Uiso calc R 1 1 . .
C C23B 0.5053(3) 0.3612(3) 0.20748(14) 0.0473(7) Uani d . 1 1 . .
H H23C 0.5847 0.3766 0.1816 0.057 Uiso calc R 1 1 . .
H H23D 0.5116 0.2963 0.2325 0.057 Uiso calc R 1 1 . .
C C24B 0.3527(4) 0.3085(4) 0.17207(16) 0.0614(9) Uani d . 1 1 . .
H H24C 0.3462 0.3727 0.1467 0.074 Uiso calc R 1 1 . .
H H24D 0.2729 0.2928 0.1978 0.074 Uiso calc R 1 1 . .
C C25B 0.3234(5) 0.1819(4) 0.13500(18) 0.0762(12) Uani d . 1 1 . .
H H25C 0.3402 0.1214 0.1604 0.091 Uiso calc R 1 1 . .
H H25D 0.2157 0.1442 0.1189 0.091 Uiso calc R 1 1 . .
C C26B 0.4170(5) 0.1923(5) 0.0872(2) 0.0840(13) Uani d . 1 1 . .
H H26C 0.5251 0.2268 0.1026 0.101 Uiso calc R 1 1 . .
H H26D 0.4019 0.2527 0.0613 0.101 Uiso calc R 1 1 . .
C C27B 0.3756(7) 0.0624(5) 0.0532(2) 0.1055(18) Uani d . 1 1 . .
H H27D 0.3901 0.0024 0.0788 0.158 Uiso calc R 1 1 . .
H H27E 0.4406 0.0721 0.0226 0.158 Uiso calc R 1 1 . .
H H27F 0.2697 0.0297 0.0366 0.158 Uiso calc R 1 1 . .
N N28B 0.8047(3) -0.0349(2) 0.69623(10) 0.0383(5) Uani d . 1 1 . .
O O29B 0.9345(3) -0.0210(2) 0.71236(10) 0.0575(6) Uani d . 1 1 . .
O O30B 0.6945(3) -0.1038(2) 0.71804(10) 0.0596(6) Uani d . 1 1 . .
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
C2A C1A C6A . . 117.9(2) ?
C2A C1A C7A . . 118.5(2) ?
C6A C1A C7A . . 123.6(2) ?
C3A C2A C1A . . 121.6(2) ?
C3A C2A H2A . . 119.2 ?
C1A C2A H2A . . 119.2 ?
C4A C3A C2A . . 118.8(2) ?
C4A C3A H3A . . 120.6 ?
C2A C3A H3A . . 120.6 ?
C3A C4A C5A . . 121.6(2) ?
C3A C4A N28A . . 119.0(2) ?
C5A C4A N28A . . 119.4(2) ?
C6A C5A C4A . . 118.9(2) ?
C6A C5A H5A . . 120.5 ?
C4A C5A H5A . . 120.5 ?
C5A C6A C1A . . 121.0(2) ?
C5A C6A H6A . . 119.5 ?
C1A C6A H6A . . 119.5 ?
C8A C7A C1A . . 127.0(2) ?
C8A C7A H7A . . 116.5 ?
C1A C7A H7A . . 116.5 ?
C7A C8A C9A . . 126.7(2) ?
C7A C8A H8A . . 116.6 ?
C9A C8A H8A . . 116.6 ?
C14A C9A C10A . . 116.1(2) ?
C14A C9A C8A . . 120.4(2) ?
C10A C9A C8A . . 123.4(2) ?
C11A C10A C9A . . 121.8(2) ?
C11A C10A H10A . . 119.1 ?
C9A C10A H10A . . 119.1 ?
C10A C11A C12A . . 121.7(2) ?
C10A C11A H11A . . 119.2 ?
C12A C11A H11A . . 119.2 ?
N15A C12A C13A . . 122.6(2) ?
N15A C12A C11A . . 120.7(2) ?
C13A C12A C11A . . 116.7(2) ?
C14A C13A C12A . . 120.8(2) ?
C14A C13A H13A . . 119.6 ?
C12A C13A H13A . . 119.6 ?
C13A C14A C9A . . 122.8(2) ?
C13A C14A H14A . . 118.6 ?
C9A C14A H14A . . 118.6 ?
C12A N15A C16A . . 118.6(2) ?
C12A N15A C22A . . 120.0(2) ?
C16A N15A C22A . . 117.4(2) ?
N15A C16A C17A . . 115.4(2) ?
N15A C16A H16A . . 108.4 ?
C17A C16A H16A . . 108.4 ?
N15A C16A H16B . . 108.4 ?
C17A C16A H16B . . 108.4 ?
H16A C16A H16B . . 107.5 ?
C18A C17A C16A . . 112.6(2) ?
C18A C17A H17A . . 109.1 ?
C16A C17A H17A . . 109.1 ?
C18A C17A H17B . . 109.1 ?
C16A C17A H17B . . 109.1 ?
H17A C17A H17B . . 107.8 ?
C17A C18A C19A . . 113.6(2) ?
C17A C18A H18A . . 108.8 ?
C19A C18A H18A . . 108.8 ?
C17A C18A H18B . . 108.8 ?
C19A C18A H18B . . 108.8 ?
H18A C18A H18B . . 107.7 ?
C20A C19A C18A . . 113.7(3) ?
C20A C19A H19A . . 108.8 ?
C18A C19A H19A . . 108.8 ?
C20A C19A H19B . . 108.8 ?
C18A C19A H19B . . 108.8 ?
H19A C19A H19B . . 107.7 ?
C19A C20A C21A . . 112.9(3) ?
C19A C20A H20A . . 109.0 ?
C21A C20A H20A . . 109.0 ?
C19A C20A H20B . . 109.0 ?
C21A C20A H20B . . 109.0 ?
H20A C20A H20B . . 107.8 ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
H21A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
N15A C22A C23A . . 114.5(2) ?
N15A C22A H22A . . 108.6 ?
C23A C22A H22A . . 108.6 ?
N15A C22A H22B . . 108.6 ?
C23A C22A H22B . . 108.6 ?
H22A C22A H22B . . 107.6 ?
C24A C23A C22A . . 114.9(2) ?
C24A C23A H23A . . 108.5 ?
C22A C23A H23A . . 108.5 ?
C24A C23A H23B . . 108.5 ?
C22A C23A H23B . . 108.5 ?
H23A C23A H23B . . 107.5 ?
C23A C24A C25A . . 111.7(2) ?
C23A C24A H24A . . 109.3 ?
C25A C24A H24A . . 109.3 ?
C23A C24A H24B . . 109.3 ?
C25A C24A H24B . . 109.3 ?
H24A C24A H24B . . 107.9 ?
C26A C25A C24A . . 115.0(3) ?
C26A C25A H25A . . 108.5 ?
C24A C25A H25A . . 108.5 ?
C26A C25A H25B . . 108.5 ?
C24A C25A H25B . . 108.5 ?
H25A C25A H25B . . 107.5 ?
C25A C26A C27A . . 112.3(4) ?
C25A C26A H26A . . 109.1 ?
C27A C26A H26A . . 109.1 ?
C25A C26A H26B . . 109.1 ?
C27A C26A H26B . . 109.1 ?
H26A C26A H26B . . 107.9 ?
C26A C27A H27A . . 109.5 ?
C26A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C26A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
O30A N28A O29A . . 123.6(2) ?
O30A N28A C4A . . 117.8(2) ?
O29A N28A C4A . . 118.5(2) ?
C6B C1B C2B . . 117.2(2) ?
C6B C1B C7B . . 119.1(2) ?
C2B C1B C7B . . 123.7(2) ?
C3B C2B C1B . . 121.5(2) ?
C3B C2B H2B . . 119.3 ?
C1B C2B H2B . . 119.3 ?
C2B C3B C4B . . 119.0(2) ?
C2B C3B H3B . . 120.5 ?
C4B C3B H3B . . 120.5 ?
C5B C4B C3B . . 121.6(2) ?
C5B C4B N28B . . 119.3(2) ?
C3B C4B N28B . . 119.2(2) ?
C6B C5B C4B . . 118.9(2) ?
C6B C5B H5B . . 120.6 ?
C4B C5B H5B . . 120.6 ?
C5B C6B C1B . . 122.0(2) ?
C5B C6B H6B . . 119.0 ?
C1B C6B H6B . . 119.0 ?
C8B C7B C1B . . 127.0(2) ?
C8B C7B H7B . . 116.5 ?
C1B C7B H7B . . 116.5 ?
C7B C8B C9B . . 126.9(2) ?
C7B C8B H8B . . 116.6 ?
C9B C8B H8B . . 116.6 ?
C10B C9B C14B . . 115.9(2) ?
C10B C9B C8B . . 120.1(2) ?
C14B C9B C8B . . 123.9(2) ?
C11B C10B C9B . . 122.6(2) ?
C11B C10B H10B . . 118.7 ?
C9B C10B H10B . . 118.7 ?
C10B C11B C12B . . 121.4(2) ?
C10B C11B H11B . . 119.3 ?
C12B C11B H11B . . 119.3 ?
N15B C12B C11B . . 122.4(2) ?
N15B C12B C13B . . 121.5(2) ?
C11B C12B C13B . . 116.1(2) ?
C14B C13B C12B . . 121.6(2) ?
C14B C13B H13B . . 119.2 ?
C12B C13B H13B . . 119.2 ?
C13B C14B C9B . . 122.3(2) ?
C13B C14B H14B . . 118.8 ?
C9B C14B H14B . . 118.8 ?
C12B N15B C22B . . 121.4(2) ?
C12B N15B C16B . . 121.7(2) ?
C22B N15B C16B . . 116.6(2) ?
N15B C16B C17B . . 113.0(3) ?
N15B C16B H16C . . 109.0 ?
C17B C16B H16C . . 109.0 ?
N15B C16B H16D . . 109.0 ?
C17B C16B H16D . . 109.0 ?
H16C C16B H16D . . 107.8 ?
C16B C17B C18B . . 109.8(3) ?
C16B C17B H17C . . 109.7 ?
C18B C17B H17C . . 109.7 ?
C16B C17B H17D . . 109.7 ?
C18B C17B H17D . . 109.7 ?
H17C C17B H17D . . 108.2 ?
C19B C18B C17B . . 118.0(3) ?
C19B C18B H18C . . 107.8 ?
C17B C18B H18C . . 107.8 ?
C19B C18B H18D . . 107.8 ?
C17B C18B H18D . . 107.8 ?
H18C C18B H18D . . 107.1 ?
C20B C19B C18B . . 114.5(5) ?
C20C C19B C18B . . 131.5(7) ?
C20B C19B H19C . . 108.6 ?
C20C C19B H19C . . 119.7 ?
C18B C19B H19C . . 108.6 ?
C20B C19B H19D . . 108.6 ?
C18B C19B H19D . . 108.6 ?
H19C C19B H19D . . 107.6 ?
C20C C19B H19E . . 104.4 ?
C18B C19B H19E . . 104.4 ?
C20C C19B H19F . . 104.4 ?
C18B C19B H19F . . 104.4 ?
H19E C19B H19F . . 105.6 ?
C19B C20B C21B . . 112.8(4) ?
C19B C20B H20C . . 109.0 ?
C21B C20B H20C . . 109.0 ?
C19B C20B H20D . . 109.0 ?
C21B C20B H20D . . 109.0 ?
H20C C20B H20D . . 107.8 ?
C19B C20C C21B . . 117.9(10) ?
C19B C20C H20E . . 107.8 ?
C21B C20C H20E . . 107.8 ?
C19B C20C H20F . . 107.8 ?
C21B C20C H20F . . 107.8 ?
H20E C20C H20F . . 107.2 ?
C20C C21B H21D . . 121.9 ?
C20B C21B H21D . . 109.5 ?
C20C C21B H21E . . 126.7 ?
C20B C21B H21E . . 109.5 ?
H21D C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C20C C21B H21G . . 109.5 ?
C20B C21B H21G . . 100.2 ?
H21E C21B H21G . . 121.3 ?
H21F C21B H21G . . 106.3 ?
C20C C21B H21H . . 109.5 ?
H21D C21B H21H . . 103.3 ?
H21G C21B H21H . . 109.5 ?
C20C C21B H21I . . 109.5 ?
H21D C21B H21I . . 102.6 ?
H21G C21B H21I . . 109.5 ?
H21H C21B H21I . . 109.5 ?
N15B C22B C23B . . 113.5(2) ?
N15B C22B H22C . . 108.9 ?
C23B C22B H22C . . 108.9 ?
N15B C22B H22D . . 108.9 ?
C23B C22B H22D . . 108.9 ?
H22C C22B H22D . . 107.7 ?
C24B C23B C22B . . 113.9(3) ?
C24B C23B H23C . . 108.8 ?
C22B C23B H23C . . 108.8 ?
C24B C23B H23D . . 108.8 ?
C22B C23B H23D . . 108.8 ?
H23C C23B H23D . . 107.7 ?
C23B C24B C25B . . 112.5(3) ?
C23B C24B H24C . . 109.1 ?
C25B C24B H24C . . 109.1 ?
C23B C24B H24D . . 109.1 ?
C25B C24B H24D . . 109.1 ?
H24C C24B H24D . . 107.8 ?
C26B C25B C24B . . 116.3(4) ?
C26B C25B H25C . . 108.2 ?
C24B C25B H25C . . 108.2 ?
C26B C25B H25D . . 108.2 ?
C24B C25B H25D . . 108.2 ?
H25C C25B H25D . . 107.4 ?
C25B C26B C27B . . 111.4(4) ?
C25B C26B H26C . . 109.3 ?
C27B C26B H26C . . 109.3 ?
C25B C26B H26D . . 109.3 ?
C27B C26B H26D . . 109.3 ?
H26C C26B H26D . . 108.0 ?
C26B C27B H27D . . 109.5 ?
C26B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C26B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
O29B N28B O30B . . 123.2(2) ?
O29B N28B C4B . . 118.4(2) ?
O30B N28B C4B . . 118.4(2) ?
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
C1A C2A . 1.401(3) ?
C1A C6A . 1.411(3) ?
C1A C7A . 1.466(3) ?
C2A C3A . 1.390(3) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.384(4) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.394(4) ?
C4A N28A . 1.466(3) ?
C5A C6A . 1.390(4) ?
C5A H5A . 0.9500 ?
C6A H6A . 0.9500 ?
C7A C8A . 1.342(3) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.460(3) ?
C8A H8A . 0.9500 ?
C9A C14A . 1.403(3) ?
C9A C10A . 1.414(3) ?
C10A C11A . 1.382(3) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.417(3) ?
C11A H11A . 0.9500 ?
C12A N15A . 1.385(3) ?
C12A C13A . 1.414(4) ?
C13A C14A . 1.386(3) ?
C13A H13A . 0.9500 ?
C14A H14A . 0.9500 ?
N15A C16A . 1.471(3) ?
N15A C22A . 1.471(3) ?
C16A C17A . 1.535(4) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C17A C18A . 1.518(4) ?
C17A H17A . 0.9900 ?
C17A H17B . 0.9900 ?
C18A C19A . 1.527(4) ?
C18A H18A . 0.9900 ?
C18A H18B . 0.9900 ?
C19A C20A . 1.520(4) ?
C19A H19A . 0.9900 ?
C19A H19B . 0.9900 ?
C20A C21A . 1.523(5) ?
C20A H20A . 0.9900 ?
C20A H20B . 0.9900 ?
C21A H21A . 0.9800 ?
C21A H21B . 0.9800 ?
C21A H21C . 0.9800 ?
C22A C23A . 1.523(4) ?
C22A H22A . 0.9900 ?
C22A H22B . 0.9900 ?
C23A C24A . 1.520(4) ?
C23A H23A . 0.9900 ?
C23A H23B . 0.9900 ?
C24A C25A . 1.553(5) ?
C24A H24A . 0.9900 ?
C24A H24B . 0.9900 ?
C25A C26A . 1.487(5) ?
C25A H25A . 0.9900 ?
C25A H25B . 0.9900 ?
C26A C27A . 1.517(5) ?
C26A H26A . 0.9900 ?
C26A H26B . 0.9900 ?
C27A H27A . 0.9800 ?
C27A H27B . 0.9800 ?
C27A H27C . 0.9800 ?
N28A O30A . 1.229(3) ?
N28A O29A . 1.232(3) ?
C1B C6B . 1.408(3) ?
C1B C2B . 1.415(3) ?
C1B C7B . 1.462(3) ?
C2B C3B . 1.385(3) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.394(3) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.385(3) ?
C4B N28B . 1.465(3) ?
C5B C6B . 1.384(4) ?
C5B H5B . 0.9500 ?
C6B H6B . 0.9500 ?
C7B C8B . 1.347(3) ?
C7B H7B . 0.9500 ?
C8B C9B . 1.461(3) ?
C8B H8B . 0.9500 ?
C9B C10B . 1.406(3) ?
C9B C14B . 1.408(3) ?
C10B C11B . 1.381(4) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.416(4) ?
C11B H11B . 0.9500 ?
C12B N15B . 1.378(3) ?
C12B C13B . 1.419(3) ?
C13B C14B . 1.382(3) ?
C13B H13B . 0.9500 ?
C14B H14B . 0.9500 ?
N15B C22B . 1.463(4) ?
N15B C16B . 1.469(4) ?
C16B C17B . 1.508(4) ?
C16B H16C . 0.9900 ?
C16B H16D . 0.9900 ?
C17B C18B . 1.578(5) ?
C17B H17C . 0.9900 ?
C17B H17D . 0.9900 ?
C18B C19B . 1.482(6) ?
C18B H18C . 0.9900 ?
C18B H18D . 0.9900 ?
C19B C20B . 1.393(7) ?
C19B C20C . 1.472(13) ?
C19B H19C . 0.9900 ?
C19B H19D . 0.9900 ?
C19B H19E . 0.9900 ?
C19B H19F . 0.9900 ?
C20B C21B . 1.655(7) ?
C20B H20C . 0.9900 ?
C20B H20D . 0.9900 ?
C20C C21B . 1.495(14) ?
C20C H20E . 0.9900 ?
C20C H20F . 0.9900 ?
C21B H21D . 0.9800 ?
C21B H21E . 0.9800 ?
C21B H21F . 0.9800 ?
C21B H21G . 0.9800 ?
C21B H21H . 0.9800 ?
C21B H21I . 0.9800 ?
C22B C23B . 1.543(4) ?
C22B H22C . 0.9900 ?
C22B H22D . 0.9900 ?
C23B C24B . 1.511(4) ?
C23B H23C . 0.9900 ?
C23B H23D . 0.9900 ?
C24B C25B . 1.559(5) ?
C24B H24C . 0.9900 ?
C24B H24D . 0.9900 ?
C25B C26B . 1.487(6) ?
C25B H25C . 0.9900 ?
C25B H25D . 0.9900 ?
C26B C27B . 1.534(6) ?
C26B H26C . 0.9900 ?
C26B H26D . 0.9900 ?
C27B H27D . 0.9800 ?
C27B H27E . 0.9800 ?
C27B H27F . 0.9800 ?
N28B O29B . 1.225(3) ?
N28B O30B . 1.229(3) ?
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
C6A C1A C2A C3A . . . . -1.3(3) ?
C7A C1A C2A C3A . . . . 178.5(2) ?
C1A C2A C3A C4A . . . . 0.8(3) ?
C2A C3A C4A C5A . . . . 0.5(3) ?
C2A C3A C4A N28A . . . . -178.4(2) ?
C3A C4A C5A C6A . . . . -1.4(3) ?
N28A C4A C5A C6A . . . . 177.5(2) ?
C4A C5A C6A C1A . . . . 0.9(4) ?
C2A C1A C6A C5A . . . . 0.4(3) ?
C7A C1A C6A C5A . . . . -179.4(2) ?
C2A C1A C7A C8A . . . . 177.2(2) ?
C6A C1A C7A C8A . . . . -3.0(4) ?
C1A C7A C8A C9A . . . . -178.2(2) ?
C7A C8A C9A C14A . . . . -179.1(2) ?
C7A C8A C9A C10A . . . . 2.7(4) ?
C14A C9A C10A C11A . . . . -2.7(3) ?
C8A C9A C10A C11A . . . . 175.6(2) ?
C9A C10A C11A C12A . . . . 0.7(4) ?
C10A C11A C12A N15A . . . . -177.1(2) ?
C10A C11A C12A C13A . . . . 1.9(3) ?
N15A C12A C13A C14A . . . . 176.5(2) ?
C11A C12A C13A C14A . . . . -2.5(3) ?
C12A C13A C14A C9A . . . . 0.4(4) ?
C10A C9A C14A C13A . . . . 2.1(3) ?
C8A C9A C14A C13A . . . . -176.1(2) ?
C13A C12A N15A C16A . . . . -152.7(2) ?
C11A C12A N15A C16A . . . . 26.2(3) ?
C13A C12A N15A C22A . . . . 4.3(4) ?
C11A C12A N15A C22A . . . . -176.7(2) ?
C12A N15A C16A C17A . . . . -100.9(3) ?
C22A N15A C16A C17A . . . . 101.5(3) ?
N15A C16A C17A C18A . . . . 170.3(2) ?
C16A C17A C18A C19A . . . . 178.8(2) ?
C17A C18A C19A C20A . . . . 177.7(3) ?
C18A C19A C20A C21A . . . . 179.5(3) ?
C12A N15A C22A C23A . . . . 149.4(2) ?
C16A N15A C22A C23A . . . . -53.3(3) ?
N15A C22A C23A C24A . . . . -65.1(4) ?
C22A C23A C24A C25A . . . . 167.3(3) ?
C23A C24A C25A C26A . . . . 63.3(4) ?
C24A C25A C26A C27A . . . . 179.4(3) ?
C3A C4A N28A O30A . . . . 4.3(3) ?
C5A C4A N28A O30A . . . . -174.7(2) ?
C3A C4A N28A O29A . . . . -176.5(2) ?
C5A C4A N28A O29A . . . . 4.6(3) ?
C6B C1B C2B C3B . . . . 0.1(3) ?
C7B C1B C2B C3B . . . . -179.1(2) ?
C1B C2B C3B C4B . . . . -0.4(4) ?
C2B C3B C4B C5B . . . . 0.4(4) ?
C2B C3B C4B N28B . . . . 179.9(2) ?
C3B C4B C5B C6B . . . . 0.0(4) ?
N28B C4B C5B C6B . . . . -179.5(2) ?
C4B C5B C6B C1B . . . . -0.4(4) ?
C2B C1B C6B C5B . . . . 0.3(4) ?
C7B C1B C6B C5B . . . . 179.6(2) ?
C6B C1B C7B C8B . . . . 175.9(2) ?
C2B C1B C7B C8B . . . . -4.8(4) ?
C1B C7B C8B C9B . . . . 179.3(2) ?
C7B C8B C9B C10B . . . . 178.8(2) ?
C7B C8B C9B C14B . . . . -2.4(4) ?
C14B C9B C10B C11B . . . . -0.7(4) ?
C8B C9B C10B C11B . . . . 178.3(2) ?
C9B C10B C11B C12B . . . . -0.7(4) ?
C10B C11B C12B N15B . . . . 180.0(2) ?
C10B C11B C12B C13B . . . . 1.1(4) ?
N15B C12B C13B C14B . . . . -178.9(2) ?
C11B C12B C13B C14B . . . . 0.0(4) ?
C12B C13B C14B C9B . . . . -1.5(4) ?
C10B C9B C14B C13B . . . . 1.8(4) ?
C8B C9B C14B C13B . . . . -177.1(2) ?
C11B C12B N15B C22B . . . . 167.1(2) ?
C13B C12B N15B C22B . . . . -14.0(4) ?
C11B C12B N15B C16B . . . . -6.0(4) ?
C13B C12B N15B C16B . . . . 172.9(3) ?
C12B N15B C16B C17B . . . . 88.2(3) ?
C22B N15B C16B C17B . . . . -85.2(3) ?
N15B C16B C17B C18B . . . . -178.6(3) ?
C16B C17B C18B C19B . . . . -67.8(5) ?
C17B C18B C19B C20B . . . . -63.9(6) ?
C17B C18B C19B C20C . . . . -117.3(10) ?
C20C C19B C20B C21B . . . . -45.2(9) ?
C18B C19B C20B C21B . . . . -170.0(4) ?
C20B C19B C20C C21B . . . . 55.2(10) ?
C18B C19B C20C C21B . . . . 141.3(8) ?
C19B C20C C21B C20B . . . . -48.7(8) ?
C19B C20B C21B C20C . . . . 49.5(9) ?
C12B N15B C22B C23B . . . . -74.1(3) ?
C16B N15B C22B C23B . . . . 99.4(3) ?
N15B C22B C23B C24B . . . . 179.6(3) ?
C22B C23B C24B C25B . . . . -179.8(3) ?
C23B C24B C25B C26B . . . . -68.7(5) ?
C24B C25B C26B C27B . . . . -178.8(4) ?
C5B C4B N28B O29B . . . . 178.0(2) ?
C3B C4B N28B O29B . . . . -1.6(4) ?
C5B C4B N28B O30B . . . . -0.2(4) ?
C3B C4B N28B O30B . . . . -179.8(2) ?
