#------------------------------------------------------------------------------
#$Date: 2025-05-14 05:05:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299654 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/35/2023510.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_2023510
loop_
_publ_author_name
'O'Connor, Molly A.'
'Pavlishchuk, Anna V.'
'Butcher, Raymond J.'
'Pavlishchuk, Vitaly V.'
'Addison, Anthony W.'
_publ_section_title
;
 Some thioether-ketones and their related derivatives
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004037
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C18 H16 N6'
_chemical_formula_moiety         'C18 H16 N6'
_chemical_formula_sum            'C18 H16 N6'
_chemical_formula_weight         316.37
_chemical_name_common            Dhpk
_chemical_name_systematic
2-((2E)-2-{(2Z)-2-Phenyl-2-[2-(pyridin-2-yl)hydrazin-1-ylidene]ethylidene}hydrazin-1-yl)pyridine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 115.6040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   34.4957(2)
_cell_length_b                   10.42620(10)
_cell_length_c                   37.9992(3)
_cell_measurement_reflns_used    70062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2390
_cell_measurement_theta_min      2.8910
_cell_volume                     12324.7(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            219947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.260
_diffrn_reflns_theta_min         2.841
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         12730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0792P)²+2.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                8570
_reflns_number_total             12730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jy2055.cif
_cod_data_source_block           Dhpk
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2023510
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.38832(3) 1.55230(8) 0.28953(3) 0.0202(2) Uani d 1 . .
N N2A 0.35056(3) 1.43696(8) 0.23398(3) 0.0194(2) Uani d 1 . .
H H2NA 0.3415(5) 1.3897(14) 0.2487(5) 0.038(4) Uiso d 1 . .
N N3A 0.33946(3) 1.41244(8) 0.19619(3) 0.0190(2) Uani d 1 . .
N N4A 0.30205(3) 1.23606(8) 0.23274(3) 0.0186(2) Uani d 1 . .
N N5A 0.28486(3) 1.14681(8) 0.24767(3) 0.0189(2) Uani d 1 . .
H H5NA 0.2673(4) 1.0824(13) 0.2329(4) 0.027(3) Uiso d 1 . .
N N6A 0.27820(3) 1.05544(8) 0.29969(3) 0.0193(2) Uani d 1 . .
C C1A 0.41346(3) 1.65258(10) 0.30759(3) 0.0216(2) Uani d 1 . .
H H1AA 0.420173 1.666278 0.334322 0.026 Uiso calc 1 . .
C C2A 0.43024(3) 1.73737(10) 0.28968(4) 0.0225(2) Uani d 1 . .
H H2AA 0.447405 1.808095 0.303557 0.027 Uiso calc 1 . .
C C3A 0.42120(4) 1.71584(10) 0.25076(4) 0.0228(2) Uani d 1 . .
H H3AA 0.432764 1.770905 0.237772 0.027 Uiso calc 1 . .
C C4A 0.39530(3) 1.61387(10) 0.23112(3) 0.0202(2) Uani d 1 . .
H H4AA 0.388759 1.596835 0.204587 0.024 Uiso calc 1 . .
C C5A 0.37900(3) 1.53633(9) 0.25186(3) 0.0182(2) Uani d 1 . .
C C6A 0.31404(3) 1.31595(10) 0.17903(3) 0.0179(2) Uani d 1 . .
C C7A 0.30655(3) 1.29757(9) 0.13773(3) 0.0187(2) Uani d 1 . .
C C8A 0.33945(3) 1.32872(10) 0.12689(3) 0.0241(2) Uani d 1 . .
H H8AA 0.366284 1.358482 0.146118 0.029 Uiso calc 1 . .
C C9A 0.33336(4) 1.31672(10) 0.08863(3) 0.0267(2) Uani d 1 . .
H H9AA 0.356005 1.337738 0.081768 0.032 Uiso calc 1 . .
C C10A 0.29409(4) 1.27388(10) 0.06010(3) 0.0236(2) Uani d 1 . .
H H10A 0.289757 1.266495 0.033730 0.028 Uiso calc 1 . .
C C11A 0.26143(3) 1.24215(9) 0.07046(3) 0.0227(2) Uani d 1 . .
H H11A 0.234595 1.212929 0.051104 0.027 Uiso calc 1 . .
C C12A 0.26767(3) 1.25277(9) 0.10901(3) 0.0211(2) Uani d 1 . .
H H12A 0.245202 1.229254 0.115859 0.025 Uiso calc 1 . .
C C13A 0.29491(3) 1.22636(10) 0.19650(3) 0.0188(2) Uani d 1 . .
H H13A 0.276856 1.159623 0.180977 0.023 Uiso calc 1 . .
C C14A 0.29536(3) 1.15010(9) 0.28698(3) 0.0176(2) Uani d 1 . .
C C15A 0.32216(4) 1.24571(10) 0.31184(4) 0.0215(2) Uani d 1 . .
H H15A 0.333369 1.312585 0.301948 0.026 Uiso calc 1 . .
C C16A 0.33160(3) 1.23925(10) 0.35092(4) 0.0222(2) Uani d 1 . .
H H16A 0.349670 1.302152 0.368409 0.027 Uiso calc 1 . .
C C17A 0.31470(3) 1.14062(10) 0.36488(3) 0.0216(2) Uani d 1 . .
H H17A 0.321136 1.133979 0.391780 0.026 Uiso calc 1 . .
C C18A 0.28820(3) 1.05297(10) 0.33793(3) 0.0213(2) Uani d 1 . .
H H18A 0.276223 0.986250 0.347149 0.026 Uiso calc 1 . .
N N1C 0.63757(3) -0.29748(8) 0.54010(3) 0.0212(2) Uani d 1 . .
N N2C 0.59888(3) -0.18330(8) 0.48453(3) 0.0198(2) Uani d 1 . .
H H2NC 0.5905(5) -0.1328(14) 0.4994(5) 0.040(4) Uiso d 1 . .
N N3C 0.58684(3) -0.15853(8) 0.44649(3) 0.0191(2) Uani d 1 . .
N N4C 0.55372(3) 0.02391(8) 0.48561(3) 0.0192(2) Uani d 1 . .
N N5C 0.53575(3) 0.11109(8) 0.50049(3) 0.0196(2) Uani d 1 . .
H H5NC 0.5169(4) 0.1721(13) 0.4856(4) 0.029(3) Uiso d 1 . .
N N6C 0.52555(3) 0.19348(8) 0.55182(3) 0.0192(2) Uani d 1 . .
C C1C 0.66273(3) -0.39810(10) 0.55801(3) 0.0221(2) Uani d 1 . .
H H1CA 0.670306 -0.410300 0.584964 0.026 Uiso calc 1 . .
C C2C 0.67835(3) -0.48522(10) 0.53975(4) 0.0228(2) Uani d 1 . .
H H2CA 0.695879 -0.555265 0.553680 0.027 Uiso calc 1 . .
C C3C 0.66754(3) -0.46673(10) 0.50039(4) 0.0221(2) Uani d 1 . .
H H3CA 0.678067 -0.523737 0.487021 0.027 Uiso calc 1 . .
C C4C 0.64143(3) -0.36514(10) 0.48077(3) 0.0201(2) Uani d 1 . .
H H4CA 0.633603 -0.350745 0.453860 0.024 Uiso calc 1 . .
C C5C 0.62684(3) -0.28381(9) 0.50203(3) 0.0184(2) Uani d 1 . .
C C6C 0.56252(3) -0.05870(10) 0.43043(3) 0.0189(2) Uani d 1 . .
C C7C 0.55180(3) -0.04087(10) 0.38843(3) 0.0199(2) Uani d 1 . .
C C8C 0.54561(3) -0.14741(10) 0.36438(3) 0.0234(2) Uani d 1 . .
H H8CA 0.547299 -0.231206 0.374767 0.028 Uiso calc 1 . .
C C9C 0.53700(3) -0.13210(11) 0.32546(3) 0.0272(2) Uani d 1 . .
H H9CA 0.532870 -0.205495 0.309415 0.033 Uiso calc 1 . .
C C10C 0.53438(4) -0.01059(12) 0.30973(4) 0.0286(3) Uani d 1 . .
H H10C 0.528436 -0.000356 0.283038 0.034 Uiso calc 1 . .
C C11C 0.54057(4) 0.09623(11) 0.33357(3) 0.0302(3) Uani d 1 . .
H H11C 0.538974 0.179798 0.323070 0.036 Uiso calc 1 . .
C C12C 0.54905(3) 0.08167(10) 0.37255(3) 0.0254(2) Uani d 1 . .
H H12C 0.552995 0.155234 0.388490 0.030 Uiso calc 1 . .
C C13C 0.54529(3) 0.03240(10) 0.44911(3) 0.0192(2) Uani d 1 . .
H H13C 0.527342 0.099997 0.434004 0.023 Uiso calc 1 . .
C C14C 0.54512(3) 0.10451(9) 0.53950(3) 0.0184(2) Uani d 1 . .
C C15C 0.57312(4) 0.01118(10) 0.56450(4) 0.0214(2) Uani d 1 . .
H H15C 0.586507 -0.050581 0.554994 0.026 Uiso calc 1 . .
C C16C 0.58046(4) 0.01232(10) 0.60312(4) 0.0226(2) Uani d 1 . .
H H16C 0.599318 -0.048957 0.620716 0.027 Uiso calc 1 . .
C C17C 0.56027(3) 0.10325(10) 0.61644(3) 0.0220(2) Uani d 1 . .
H H17C 0.564733 0.104934 0.642915 0.026 Uiso calc 1 . .
C C18C 0.53352(4) 0.19079(10) 0.58964(3) 0.0221(2) Uani d 1 . .
H H18C 0.519852 0.253327 0.598602 0.026 Uiso calc 1 . .
N N1B 0.35843(3) 0.79933(8) 0.45970(3) 0.0233(2) Uani d 1 . .
N N2B 0.40002(3) 0.69341(8) 0.51614(3) 0.0192(2) Uani d 1 . .
H H2NB 0.4088(5) 0.6457(14) 0.5020(5) 0.041(4) Uiso d 1 . .
N N3B 0.41090(3) 0.66739(8) 0.55379(3) 0.0187(2) Uani d 1 . .
N N4B 0.44785(3) 0.49019(8) 0.51685(3) 0.0184(2) Uani d 1 . .
N N5B 0.46443(3) 0.39976(8) 0.50175(3) 0.0186(2) Uani d 1 . .
H H5NB 0.4815(4) 0.3347(14) 0.5164(4) 0.032(4) Uiso d 1 . .
N N6B 0.47035(3) 0.30701(8) 0.44954(3) 0.0191(2) Uani d 1 . .
C C1B 0.32985(4) 0.89161(10) 0.44079(4) 0.0267(3) Uani d 1 . .
H H1BA 0.321466 0.901391 0.413610 0.032 Uiso calc 1 . .
C C2B 0.31182(4) 0.97331(10) 0.45825(4) 0.0267(3) Uani d 1 . .
H H2BA 0.291976 1.037896 0.443600 0.032 Uiso calc 1 . .
C C3B 0.32361(4) 0.95809(10) 0.49786(4) 0.0256(3) Uani d 1 . .
H H3BA 0.311681 1.012185 0.510772 0.031 Uiso calc 1 . .
C C4B 0.35278(3) 0.86384(10) 0.51841(3) 0.0216(2) Uani d 1 . .
H H4BA 0.361156 0.851001 0.545473 0.026 Uiso calc 1 . .
C C5B 0.36959(3) 0.78782(9) 0.49783(3) 0.0190(2) Uani d 1 . .
C C6B 0.43606(3) 0.57003(10) 0.57072(3) 0.0182(2) Uani d 1 . .
C C7B 0.44320(3) 0.54996(9) 0.61183(3) 0.0184(2) Uani d 1 . .
C C8B 0.40987(3) 0.57859(10) 0.62239(3) 0.0238(2) Uani d 1 . .
H H8BA 0.383013 0.607948 0.603095 0.029 Uiso calc 1 . .
C C9B 0.41565(3) 0.56458(10) 0.66051(3) 0.0265(2) Uani d 1 . .
H H9BA 0.392706 0.583642 0.667166 0.032 Uiso calc 1 . .
C C10B 0.45486(4) 0.52273(10) 0.68918(3) 0.0232(2) Uani d 1 . .
H H10B 0.458923 0.514297 0.715445 0.028 Uiso calc 1 . .
C C11B 0.48797(3) 0.49342(9) 0.67915(3) 0.0229(2) Uani d 1 . .
H H11B 0.514856 0.464998 0.698633 0.027 Uiso calc 1 . .
C C12B 0.48205(3) 0.50541(9) 0.64069(3) 0.0208(2) Uani d 1 . .
H H12B 0.504733 0.482998 0.634018 0.025 Uiso calc 1 . .
C C13B 0.45480(3) 0.48006(10) 0.55295(3) 0.0186(2) Uani d 1 . .
H H13B 0.472517 0.412484 0.568314 0.022 Uiso calc 1 . .
C C14B 0.45402(3) 0.40337(9) 0.46254(3) 0.0176(2) Uani d 1 . .
C C15B 0.42796(3) 0.50061(10) 0.43773(3) 0.0204(2) Uani d 1 . .
H H15B 0.417463 0.568912 0.447749 0.025 Uiso calc 1 . .
C C16B 0.41818(3) 0.49377(10) 0.39860(4) 0.0221(2) Uani d 1 . .
H H16B 0.400520 0.557543 0.381190 0.027 Uiso calc 1 . .
C C17B 0.43421(3) 0.39316(10) 0.38450(3) 0.0214(2) Uani d 1 . .
H H17B 0.427542 0.386136 0.357559 0.026 Uiso calc 1 . .
C C18B 0.46014(3) 0.30422(10) 0.41127(3) 0.0213(2) Uani d 1 . .
H H18B 0.471540 0.236359 0.401913 0.026 Uiso calc 1 . .
N N1D 0.10914(3) 0.45502(8) 0.20909(3) 0.0233(2) Uani d 1 . .
N N2D 0.15201(3) 0.55943(8) 0.26544(3) 0.0191(2) Uani d 1 . .
H H2ND 0.1592(5) 0.6113(13) 0.2499(4) 0.034(4) Uiso d 1 . .
N N3D 0.16401(3) 0.58494(8) 0.30346(3) 0.0184(2) Uani d 1 . .
N N4D 0.19627(3) 0.76900(8) 0.26387(3) 0.0187(2) Uani d 1 . .
N N5D 0.21366(3) 0.85741(8) 0.24885(3) 0.0188(2) Uani d 1 . .
H H5ND 0.2330(4) 0.9205(13) 0.2641(4) 0.026(3) Uiso d 1 . .
N N6D 0.22285(3) 0.94237(8) 0.19732(3) 0.0190(2) Uani d 1 . .
C C1D 0.08078(4) 0.36228(10) 0.19044(4) 0.0264(3) Uani d 1 . .
H H1DA 0.071232 0.354934 0.163036 0.032 Uiso calc 1 . .
C C2D 0.06448(4) 0.27662(10) 0.20835(4) 0.0261(3) Uani d 1 . .
H H2DA 0.044530 0.212155 0.193775 0.031 Uiso calc 1 . .
C C3D 0.07822(4) 0.28790(10) 0.24838(4) 0.0252(3) Uani d 1 . .
H H3DA 0.067670 0.230792 0.261699 0.030 Uiso calc 1 . .
C C4D 0.10731(3) 0.38255(10) 0.26873(4) 0.0210(2) Uani d 1 . .
H H4DA 0.117056 0.392347 0.296091 0.025 Uiso calc 1 . .
C C5D 0.12196(3) 0.46366(9) 0.24760(3) 0.0188(2) Uani d 1 . .
C C6D 0.18802(3) 0.68536(10) 0.31927(3) 0.0180(2) Uani d 1 . .
C C7D 0.19845(3) 0.70459(10) 0.36115(3) 0.0198(2) Uani d 1 . .
C C8D 0.20520(3) 0.59891(10) 0.38562(3) 0.0232(2) Uani d 1 . .
H H8DA 0.204224 0.514904 0.375583 0.028 Uiso calc 1 . .
C C9D 0.21331(3) 0.61498(11) 0.42438(3) 0.0272(2) Uani d 1 . .
H H9DA 0.217915 0.542093 0.440712 0.033 Uiso calc 1 . .
C C10D 0.21475(4) 0.73719(12) 0.43949(4) 0.0287(3) Uani d 1 . .
H H10D 0.220206 0.748249 0.466039 0.034 Uiso calc 1 . .
C C11D 0.20813(4) 0.84297(11) 0.41537(3) 0.0306(3) Uani d 1 . .
H H11D 0.209048 0.926741 0.425535 0.037 Uiso calc 1 . .
C C12D 0.20019(3) 0.82762(10) 0.37654(3) 0.0258(2) Uani d 1 . .
H H12D 0.195938 0.900769 0.360376 0.031 Uiso calc 1 . .
C C13D 0.20478(3) 0.77732(10) 0.30042(3) 0.0188(2) Uani d 1 . .
H H13D 0.222495 0.845436 0.315455 0.023 Uiso calc 1 . .
C C14D 0.20430(3) 0.85119(9) 0.20987(3) 0.0178(2) Uani d 1 . .
C C15D 0.17704(3) 0.75587(10) 0.18506(3) 0.0204(2) Uani d 1 . .
H H15D 0.164477 0.692262 0.194781 0.025 Uiso calc 1 . .
C C16D 0.16925(3) 0.75805(10) 0.14632(4) 0.0218(2) Uani d 1 . .
H H16D 0.150826 0.695776 0.128818 0.026 Uiso calc 1 . .
C C17D 0.18838(3) 0.85154(10) 0.13275(3) 0.0221(2) Uani d 1 . .
H H17D 0.183557 0.854181 0.106183 0.027 Uiso calc 1 . .
C C18D 0.21459(4) 0.94015(10) 0.15945(3) 0.0217(2) Uani d 1 . .
H H18D 0.227702 1.003999 0.150345 0.026 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5A N1A C1A . . 116.65(9) yes
N3A N2A C5A . . 118.79(9) yes
N3A N2A H2NA . . 123.1(10) ?
C5A N2A H2NA . . 118.0(10) ?
C6A N3A N2A . . 120.00(9) yes
C13A N4A N5A . . 118.44(9) yes
N4A N5A C14A . . 118.72(9) yes
N4A N5A H5NA . . 122.9(8) ?
C14A N5A H5NA . . 118.3(8) ?
C18A N6A C14A . . 117.18(9) yes
N1A C1A C2A . . 124.09(11) yes
N1A C1A H1AA . . 118.0 ?
C2A C1A H1AA . . 118.0 ?
C1A C2A C3A . . 118.02(10) yes
C1A C2A H2AA . . 121.0 ?
C3A C2A H2AA . . 121.0 ?
C4A C3A C2A . . 119.59(10) yes
C4A C3A H3AA . . 120.2 ?
C2A C3A H3AA . . 120.2 ?
C3A C4A C5A . . 117.51(11) yes
C3A C4A H4AA . . 121.2 ?
C5A C4A H4AA . . 121.2 ?
N1A C5A N2A . . 114.24(9) yes
N1A C5A C4A . . 124.07(10) yes
N2A C5A C4A . . 121.67(10) yes
N3A C6A C13A . . 127.09(10) yes
N3A C6A C7A . . 113.45(9) yes
C13A C6A C7A . . 119.40(9) yes
C12A C7A C8A . . 118.34(10) yes
C12A C7A C6A . . 122.57(9) yes
C8A C7A C6A . . 119.08(10) yes
C9A C8A C7A . . 120.90(10) yes
C9A C8A H8AA . . 119.5 ?
C7A C8A H8AA . . 119.5 ?
C8A C9A C10A . . 120.17(9) yes
C8A C9A H9AA . . 119.9 ?
C10A C9A H9AA . . 119.9 ?
C11A C10A C9A . . 119.48(10) yes
C11A C10A H10A . . 120.3 ?
C9A C10A H10A . . 120.3 ?
C10A C11A C12A . . 120.43(10) yes
C10A C11A H11A . . 119.8 ?
C12A C11A H11A . . 119.8 ?
C11A C12A C7A . . 120.67(9) yes
C11A C12A H12A . . 119.7 ?
C7A C12A H12A . . 119.7 ?
N4A C13A C6A . . 121.26(10) yes
N4A C13A H13A . . 119.4 ?
C6A C13A H13A . . 119.4 ?
N6A C14A N5A . . 114.93(9) yes
N6A C14A C15A . . 122.82(10) yes
N5A C14A C15A . . 122.25(9) yes
C16A C15A C14A . . 117.97(10) yes
C16A C15A H15A . . 121.0 ?
C14A C15A H15A . . 121.0 ?
C15A C16A C17A . . 120.21(11) yes
C15A C16A H16A . . 119.9 ?
C17A C16A H16A . . 119.9 ?
C18A C17A C16A . . 117.17(11) ?
C18A C17A H17A . . 121.4 ?
C16A C17A H17A . . 121.4 ?
N6A C18A C17A . . 124.63(10) yes
N6A C18A H18A . . 117.7 ?
C17A C18A H18A . . 117.7 ?
C5C N1C C1C . . 116.57(9) ?
N3C N2C C5C . . 119.27(9) ?
N3C N2C H2NC . . 121.7(10) ?
C5C N2C H2NC . . 119.0(10) ?
C6C N3C N2C . . 119.42(9) ?
C13C N4C N5C . . 118.12(9) ?
N4C N5C C14C . . 118.68(9) ?
N4C N5C H5NC . . 122.8(9) ?
C14C N5C H5NC . . 118.5(9) ?
C18C N6C C14C . . 117.21(9) ?
N1C C1C C2C . . 124.33(11) ?
N1C C1C H1CA . . 117.8 ?
C2C C1C H1CA . . 117.8 ?
C1C C2C C3C . . 117.80(10) ?
C1C C2C H2CA . . 121.1 ?
C3C C2C H2CA . . 121.1 ?
C4C C3C C2C . . 119.75(10) ?
C4C C3C H3CA . . 120.1 ?
C2C C3C H3CA . . 120.1 ?
C3C C4C C5C . . 117.66(11) ?
C3C C4C H4CA . . 121.2 ?
C5C C4C H4CA . . 121.2 ?
N1C C5C N2C . . 114.21(9) ?
N1C C5C C4C . . 123.85(10) ?
N2C C5C C4C . . 121.92(10) ?
N3C C6C C13C . . 127.19(10) ?
N3C C6C C7C . . 114.31(9) ?
C13C C6C C7C . . 118.50(9) ?
C8C C7C C12C . . 118.83(10) ?
C8C C7C C6C . . 120.03(10) ?
C12C C7C C6C . . 121.11(10) ?
C9C C8C C7C . . 120.58(10) ?
C9C C8C H8CA . . 119.7 ?
C7C C8C H8CA . . 119.7 ?
C8C C9C C10C . . 120.60(10) ?
C8C C9C H9CA . . 119.7 ?
C10C C9C H9CA . . 119.7 ?
C9C C10C C11C . . 119.15(11) ?
C9C C10C H10C . . 120.4 ?
C11C C10C H10C . . 120.4 ?
C12C C11C C10C . . 120.59(10) ?
C12C C11C H11C . . 119.7 ?
C10C C11C H11C . . 119.7 ?
C11C C12C C7C . . 120.25(10) ?
C11C C12C H12C . . 119.9 ?
C7C C12C H12C . . 119.9 ?
N4C C13C C6C . . 121.91(10) ?
N4C C13C H13C . . 119.0 ?
C6C C13C H13C . . 119.0 ?
N6C C14C N5C . . 114.91(10) ?
N6C C14C C15C . . 122.81(10) ?
N5C C14C C15C . . 122.27(9) ?
C16C C15C C14C . . 117.97(10) ?
C16C C15C H15C . . 121.0 ?
C14C C15C H15C . . 121.0 ?
C15C C16C C17C . . 120.13(11) ?
C15C C16C H16C . . 119.9 ?
C17C C16C H16C . . 119.9 ?
C18C C17C C16C . . 117.43(11) ?
C18C C17C H17C . . 121.3 ?
C16C C17C H17C . . 121.3 ?
N6C C18C C17C . . 124.45(10) ?
N6C C18C H18C . . 117.8 ?
C17C C18C H18C . . 117.8 ?
C5B N1B C1B . . 116.52(10) ?
N3B N2B C5B . . 118.77(9) ?
N3B N2B H2NB . . 121.8(10) ?
C5B N2B H2NB . . 118.9(10) ?
C6B N3B N2B . . 120.11(9) ?
C13B N4B N5B . . 118.39(9) ?
N4B N5B C14B . . 118.73(9) ?
N4B N5B H5NB . . 122.7(9) ?
C14B N5B H5NB . . 118.5(9) ?
C18B N6B C14B . . 117.32(9) ?
N1B C1B C2B . . 124.31(11) ?
N1B C1B H1BA . . 117.8 ?
C2B C1B H1BA . . 117.8 ?
C1B C2B C3B . . 117.93(11) ?
C1B C2B H2BA . . 121.0 ?
C3B C2B H2BA . . 121.0 ?
C4B C3B C2B . . 119.63(10) ?
C4B C3B H3BA . . 120.2 ?
C2B C3B H3BA . . 120.2 ?
C3B C4B C5B . . 117.55(11) ?
C3B C4B H4BA . . 121.2 ?
C5B C4B H4BA . . 121.2 ?
N1B C5B N2B . . 114.17(9) ?
N1B C5B C4B . . 124.04(10) ?
N2B C5B C4B . . 121.79(11) ?
N3B C6B C13B . . 127.08(10) ?
N3B C6B C7B . . 113.50(9) ?
C13B C6B C7B . . 119.34(9) ?
C12B C7B C8B . . 118.26(10) ?
C12B C7B C6B . . 122.65(9) ?
C8B C7B C6B . . 119.08(10) ?
C9B C8B C7B . . 120.81(10) ?
C9B C8B H8BA . . 119.6 ?
C7B C8B H8BA . . 119.6 ?
C8B C9B C10B . . 120.34(9) ?
C8B C9B H9BA . . 119.8 ?
C10B C9B H9BA . . 119.8 ?
C11B C10B C9B . . 119.49(10) ?
C11B C10B H10B . . 120.3 ?
C9B C10B H10B . . 120.3 ?
C10B C11B C12B . . 120.33(10) ?
C10B C11B H11B . . 119.8 ?
C12B C11B H11B . . 119.8 ?
C11B C12B C7B . . 120.73(9) ?
C11B C12B H12B . . 119.6 ?
C7B C12B H12B . . 119.6 ?
N4B C13B C6B . . 121.53(10) ?
N4B C13B H13B . . 119.2 ?
C6B C13B H13B . . 119.2 ?
N6B C14B N5B . . 115.01(9) ?
N6B C14B C15B . . 122.54(10) ?
N5B C14B C15B . . 122.45(9) ?
C16B C15B C14B . . 118.18(10) ?
C16B C15B H15B . . 120.9 ?
C14B C15B H15B . . 120.9 ?
C15B C16B C17B . . 120.03(11) ?
C15B C16B H16B . . 120.0 ?
C17B C16B H16B . . 120.0 ?
C18B C17B C16B . . 117.35(11) ?
C18B C17B H17B . . 121.3 ?
C16B C17B H17B . . 121.3 ?
N6B C18B C17B . . 124.56(10) ?
N6B C18B H18B . . 117.7 ?
C17B C18B H18B . . 117.7 ?
C5D N1D C1D . . 116.63(10) ?
N3D N2D C5D . . 119.03(9) ?
N3D N2D H2ND . . 122.3(9) ?
C5D N2D H2ND . . 117.8(9) ?
C6D N3D N2D . . 119.39(9) ?
C13D N4D N5D . . 118.11(9) ?
N4D N5D C14D . . 118.80(9) ?
N4D N5D H5ND . . 123.0(8) ?
C14D N5D H5ND . . 118.1(8) ?
C18D N6D C14D . . 117.13(9) ?
N1D C1D C2D . . 124.47(12) ?
N1D C1D H1DA . . 117.8 ?
C2D C1D H1DA . . 117.8 ?
C1D C2D C3D . . 117.76(11) ?
C1D C2D H2DA . . 121.1 ?
C3D C2D H2DA . . 121.1 ?
C4D C3D C2D . . 119.68(10) ?
C4D C3D H3DA . . 120.2 ?
C2D C3D H3DA . . 120.2 ?
C3D C4D C5D . . 117.69(11) ?
C3D C4D H4DA . . 121.2 ?
C5D C4D H4DA . . 121.2 ?
N1D C5D N2D . . 114.07(9) ?
N1D C5D C4D . . 123.76(10) ?
N2D C5D C4D . . 122.16(11) ?
N3D C6D C13D . . 127.41(10) ?
N3D C6D C7D . . 114.32(9) ?
C13D C6D C7D . . 118.27(9) ?
C8D C7D C12D . . 118.73(10) ?
C8D C7D C6D . . 120.05(9) ?
C12D C7D C6D . . 121.18(10) ?
C9D C8D C7D . . 120.79(10) ?
C9D C8D H8DA . . 119.6 ?
C7D C8D H8DA . . 119.6 ?
C8D C9D C10D . . 120.31(10) ?
C8D C9D H9DA . . 119.8 ?
C10D C9D H9DA . . 119.8 ?
C11D C10D C9D . . 119.30(11) ?
C11D C10D H10D . . 120.3 ?
C9D C10D H10D . . 120.3 ?
C10D C11D C12D . . 120.70(10) ?
C10D C11D H11D . . 119.7 ?
C12D C11D H11D . . 119.7 ?
C11D C12D C7D . . 120.16(10) ?
C11D C12D H12D . . 119.9 ?
C7D C12D H12D . . 119.9 ?
N4D C13D C6D . . 121.99(10) ?
N4D C13D H13D . . 119.0 ?
C6D C13D H13D . . 119.0 ?
N6D C14D N5D . . 115.04(9) ?
N6D C14D C15D . . 122.89(10) ?
N5D C14D C15D . . 122.07(9) ?
C16D C15D C14D . . 117.89(10) ?
C16D C15D H15D . . 121.1 ?
C14D C15D H15D . . 121.1 ?
C15D C16D C17D . . 120.10(11) ?
C15D C16D H16D . . 119.9 ?
C17D C16D H16D . . 119.9 ?
C18D C17D C16D . . 117.40(11) ?
C18D C17D H17D . . 121.3 ?
C16D C17D H17D . . 121.3 ?
N6D C18D C17D . . 124.60(10) ?
N6D C18D H18D . . 117.7 ?
C17D C18D H18D . . 117.7 ?
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
N1A C5A . 1.3349(15) yes
N1A C1A . 1.3424(14) yes
N2A N3A . 1.3410(13) yes
N2A C5A . 1.3861(14) yes
N2A H2NA . 0.896(15) ?
N3A C6A . 1.3085(14) yes
N4A C13A . 1.2936(15) yes
N4A N5A . 1.3530(12) yes
N5A C14A . 1.3768(15) yes
N5A H5NA . 0.916(14) yes
N6A C18A . 1.3410(15) yes
N6A C14A . 1.3433(13) yes
C1A C2A . 1.3857(15) yes
C1A H1AA . 0.9500 ?
C2A C3A . 1.3914(17) yes
C2A H2AA . 0.9500 ?
C3A C4A . 1.3817(15) yes
C3A H3AA . 0.9500 ?
C4A C5A . 1.4050(14) yes
C4A H4AA . 0.9500 ?
C6A C13A . 1.4586(14) yes
C6A C7A . 1.4884(16) yes
C7A C12A . 1.3939(15) yes
C7A C8A . 1.4024(14) yes
C8A C9A . 1.3820(14) yes
C8A H8AA . 0.9500 ?
C9A C10A . 1.3929(16) yes
C9A H9AA . 0.9500 ?
C10A C11A . 1.3848(14) yes
C10A H10A . 0.9500 ?
C11A C12A . 1.3901(14) yes
C11A H11A . 0.9500 ?
C12A H12A . 0.9500 ?
C13A H13A . 0.9500 ?
C14A C15A . 1.4092(15) yes
C15A C16A . 1.3776(17) yes
C15A H15A . 0.9500 ?
C16A C17A . 1.3951(15) yes
C16A H16A . 0.9500 ?
C17A C18A . 1.3823(16) yes
C17A H17A . 0.9500 ?
C18A H18A . 0.9500 ?
N1C C5C . 1.3368(15) ?
N1C C1C . 1.3441(14) ?
N2C N3C . 1.3452(13) ?
N2C C5C . 1.3843(14) ?
N2C H2NC . 0.907(15) ?
N3C C6C . 1.3106(14) ?
N4C C13C . 1.2910(15) ?
N4C N5C . 1.3541(12) ?
N5C C14C . 1.3753(15) ?
N5C H5NC . 0.910(14) ?
N6C C18C . 1.3416(15) ?
N6C C14C . 1.3449(13) ?
C1C C2C . 1.3855(15) ?
C1C H1CA . 0.9500 ?
C2C C3C . 1.3897(17) ?
C2C H2CA . 0.9500 ?
C3C C4C . 1.3816(15) ?
C3C H3CA . 0.9500 ?
C4C C5C . 1.4057(14) ?
C4C H4CA . 0.9500 ?
C6C C13C . 1.4574(14) ?
C6C C7C . 1.4861(16) ?
C7C C8C . 1.3950(15) ?
C7C C12C . 1.3986(15) ?
C8C C9C . 1.3862(15) ?
C8C H8CA . 0.9500 ?
C9C C10C . 1.3870(16) ?
C9C H9CA . 0.9500 ?
C10C C11C . 1.3925(17) ?
C10C H10C . 0.9500 ?
C11C C12C . 1.3885(15) ?
C11C H11C . 0.9500 ?
C12C H12C . 0.9500 ?
C13C H13C . 0.9500 ?
C14C C15C . 1.4105(15) ?
C15C C16C . 1.3770(17) ?
C15C H15C . 0.9500 ?
C16C C17C . 1.3946(15) ?
C16C H16C . 0.9500 ?
C17C C18C . 1.3818(16) ?
C17C H17C . 0.9500 ?
C18C H18C . 0.9500 ?
N1B C5B . 1.3338(15) ?
N1B C1B . 1.3423(15) ?
N2B N3B . 1.3405(13) ?
N2B C5B . 1.3869(14) ?
N2B H2NB . 0.875(15) ?
N3B C6B . 1.3095(13) ?
N4B C13B . 1.2907(15) ?
N4B N5B . 1.3523(12) ?
N5B C14B . 1.3743(15) ?
N5B H5NB . 0.912(15) ?
N6B C18B . 1.3404(15) ?
N6B C14B . 1.3458(13) ?
C1B C2B . 1.3817(16) ?
C1B H1BA . 0.9500 ?
C2B C3B . 1.3883(17) ?
C2B H2BA . 0.9500 ?
C3B C4B . 1.3816(16) ?
C3B H3BA . 0.9500 ?
C4B C5B . 1.4028(15) ?
C4B H4BA . 0.9500 ?
C6B C13B . 1.4596(14) ?
C6B C7B . 1.4875(15) ?
C7B C12B . 1.3945(15) ?
C7B C8B . 1.4039(14) ?
C8B C9B . 1.3820(15) ?
C8B H8BA . 0.9500 ?
C9B C10B . 1.3905(16) ?
C9B H9BA . 0.9500 ?
C10B C11B . 1.3855(14) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.3910(14) ?
C11B H11B . 0.9500 ?
C12B H12B . 0.9500 ?
C13B H13B . 0.9500 ?
C14B C15B . 1.4115(15) ?
C15B C16B . 1.3770(17) ?
C15B H15B . 0.9500 ?
C16B C17B . 1.3961(15) ?
C16B H16B . 0.9500 ?
C17B C18B . 1.3817(16) ?
C17B H17B . 0.9500 ?
C18B H18B . 0.9500 ?
N1D C5D . 1.3363(15) ?
N1D C1D . 1.3397(15) ?
N2D N3D . 1.3461(13) ?
N2D C5D . 1.3869(14) ?
N2D H2ND . 0.909(15) ?
N3D C6D . 1.3088(14) ?
N4D C13D . 1.2925(15) ?
N4D N5D . 1.3530(12) ?
N5D C14D . 1.3747(15) ?
N5D H5ND . 0.938(14) ?
N6D C18D . 1.3410(15) ?
N6D C14D . 1.3432(13) ?
C1D C2D . 1.3811(16) ?
C1D H1DA . 0.9500 ?
C2D C3D . 1.3889(18) ?
C2D H2DA . 0.9500 ?
C3D C4D . 1.3814(16) ?
C3D H3DA . 0.9500 ?
C4D C5D . 1.4021(15) ?
C4D H4DA . 0.9500 ?
C6D C13D . 1.4576(14) ?
C6D C7D . 1.4860(16) ?
C7D C8D . 1.3948(15) ?
C7D C12D . 1.4002(15) ?
C8D C9D . 1.3856(15) ?
C8D H8DA . 0.9500 ?
C9D C10D . 1.3896(16) ?
C9D H9DA . 0.9500 ?
C10D C11D . 1.3884(17) ?
C10D H10D . 0.9500 ?
C11D C12D . 1.3887(15) ?
C11D H11D . 0.9500 ?
C12D H12D . 0.9500 ?
C13D H13D . 0.9500 ?
C14D C15D . 1.4122(15) ?
C15D C16D . 1.3778(17) ?
C15D H15D . 0.9500 ?
C16D C17D . 1.3947(15) ?
C16D H16D . 0.9500 ?
C17D C18D . 1.3811(16) ?
C17D H17D . 0.9500 ?
C18D H18D . 0.9500 ?
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
N2A H2NA N4A . 0.897(17) 2.018(16) 2.6687(14) 128.3(14)
N5A H5NA N6D . 0.916(14) 2.126(14) 3.0401(14) 175.9(14)
N2C H2NC N4C . 0.906(17) 1.995(16) 2.6742(13) 130.6(14)
N5C H5NC N6B . 0.911(14) 2.129(14) 3.0390(14) 177.0(14)
N2B H2NB N4B . 0.877(17) 2.026(16) 2.6784(14) 130.4(15)
N5B H5NB N6C . 0.913(15) 2.126(14) 3.0371(14) 175.4(12)
N2D H2ND N4D . 0.911(15) 2.008(15) 2.6810(13) 129.5(12)
N5D H5ND N6A . 0.938(14) 2.102(14) 3.0388(14) 177.5(10)
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
C5A N2A N3A C6A . . . . 177.26(9) ?
C13A N4A N5A C14A . . . . 174.47(9) ?
C5A N1A C1A C2A . . . . -0.80(15) ?
N1A C1A C2A C3A . . . . -1.35(16) ?
C1A C2A C3A C4A . . . . 1.52(15) ?
C2A C3A C4A C5A . . . . 0.32(15) ?
C1A N1A C5A N2A . . . . -175.71(9) ?
C1A N1A C5A C4A . . . . 2.87(15) ?
N3A N2A C5A N1A . . . . -179.41(9) ?
N3A N2A C5A C4A . . . . 1.97(15) ?
C3A C4A C5A N1A . . . . -2.67(16) ?
C3A C4A C5A N2A . . . . 175.81(9) ?
N2A N3A C6A C13A . . . . 0.21(16) ?
N2A N3A C6A C7A . . . . -177.11(9) ?
N3A C6A C7A C12A . . . . -146.48(10) ?
C13A C6A C7A C12A . . . . 35.98(14) ?
N3A C6A C7A C8A . . . . 32.23(13) ?
C13A C6A C7A C8A . . . . -145.31(10) ?
C12A C7A C8A C9A . . . . 0.71(15) ?
C6A C7A C8A C9A . . . . -178.05(9) ?
C7A C8A C9A C10A . . . . 0.36(16) ?
C8A C9A C10A C11A . . . . -0.70(16) ?
C9A C10A C11A C12A . . . . -0.03(15) ?
C10A C11A C12A C7A . . . . 1.13(15) ?
C8A C7A C12A C11A . . . . -1.45(15) ?
C6A C7A C12A C11A . . . . 177.27(9) ?
N5A N4A C13A C6A . . . . -177.24(9) ?
N3A C6A C13A N4A . . . . 0.04(17) ?
C7A C6A C13A N4A . . . . 177.22(9) ?
C18A N6A C14A N5A . . . . 178.66(9) ?
C18A N6A C14A C15A . . . . -1.23(15) ?
N4A N5A C14A N6A . . . . -177.66(8) ?
N4A N5A C14A C15A . . . . 2.22(14) ?
N6A C14A C15A C16A . . . . 1.32(15) ?
N5A C14A C15A C16A . . . . -178.56(10) ?
C14A C15A C16A C17A . . . . -0.25(15) ?
C15A C16A C17A C18A . . . . -0.79(15) ?
C14A N6A C18A C17A . . . . 0.08(15) ?
C16A C17A C18A N6A . . . . 0.91(16) ?
C5C N2C N3C C6C . . . . -175.81(9) ?
C13C N4C N5C C14C . . . . -178.81(9) ?
C5C N1C C1C C2C . . . . 1.05(15) ?
N1C C1C C2C C3C . . . . 0.50(16) ?
C1C C2C C3C C4C . . . . -1.04(15) ?
C2C C3C C4C C5C . . . . 0.07(15) ?
C1C N1C C5C N2C . . . . 176.37(9) ?
C1C N1C C5C C4C . . . . -2.13(15) ?
N3C N2C C5C N1C . . . . 178.21(9) ?
N3C N2C C5C C4C . . . . -3.25(15) ?
C3C C4C C5C N1C . . . . 1.61(15) ?
C3C C4C C5C N2C . . . . -176.78(9) ?
N2C N3C C6C C13C . . . . -1.21(16) ?
N2C N3C C6C C7C . . . . 179.40(9) ?
N3C C6C C7C C8C . . . . 34.86(14) ?
C13C C6C C7C C8C . . . . -144.59(10) ?
N3C C6C C7C C12C . . . . -143.14(10) ?
C13C C6C C7C C12C . . . . 37.42(14) ?
C12C C7C C8C C9C . . . . 0.19(15) ?
C6C C7C C8C C9C . . . . -177.85(10) ?
C7C C8C C9C C10C . . . . -0.03(16) ?
C8C C9C C10C C11C . . . . 0.10(17) ?
C9C C10C C11C C12C . . . . -0.32(17) ?
C10C C11C C12C C7C . . . . 0.49(17) ?
C8C C7C C12C C11C . . . . -0.41(16) ?
C6C C7C C12C C11C . . . . 177.61(10) ?
N5C N4C C13C C6C . . . . -178.77(9) ?
N3C C6C C13C N4C . . . . 1.58(17) ?
C7C C6C C13C N4C . . . . -179.05(9) ?
C18C N6C C14C N5C . . . . 179.75(9) ?
C18C N6C C14C C15C . . . . -0.18(15) ?
N4C N5C C14C N6C . . . . -179.19(8) ?
N4C N5C C14C C15C . . . . 0.75(15) ?
N6C C14C C15C C16C . . . . -0.02(16) ?
N5C C14C C15C C16C . . . . -179.94(10) ?
C14C C15C C16C C17C . . . . 0.43(16) ?
C15C C16C C17C C18C . . . . -0.63(16) ?
C14C N6C C18C C17C . . . . -0.04(16) ?
C16C C17C C18C N6C . . . . 0.44(16) ?
C5B N2B N3B C6B . . . . 172.83(9) ?
C13B N4B N5B C14B . . . . 174.28(9) ?
C5B N1B C1B C2B . . . . 0.01(17) ?
N1B C1B C2B C3B . . . . -0.82(18) ?
C1B C2B C3B C4B . . . . 0.46(17) ?
C2B C3B C4B C5B . . . . 0.60(16) ?
C1B N1B C5B N2B . . . . -178.38(9) ?
C1B N1B C5B C4B . . . . 1.17(16) ?
N3B N2B C5B N1B . . . . -174.84(9) ?
N3B N2B C5B C4B . . . . 5.60(15) ?
C3B C4B C5B N1B . . . . -1.49(16) ?
C3B C4B C5B N2B . . . . 178.03(10) ?
N2B N3B C6B C13B . . . . -0.41(16) ?
N2B N3B C6B C7B . . . . -176.96(9) ?
N3B C6B C7B C12B . . . . -145.60(10) ?
C13B C6B C7B C12B . . . . 37.56(14) ?
N3B C6B C7B C8B . . . . 33.43(13) ?
C13B C6B C7B C8B . . . . -143.41(10) ?
C12B C7B C8B C9B . . . . 0.86(15) ?
C6B C7B C8B C9B . . . . -178.22(10) ?
C7B C8B C9B C10B . . . . 0.53(16) ?
C8B C9B C10B C11B . . . . -0.89(16) ?
C9B C10B C11B C12B . . . . -0.16(15) ?
C10B C11B C12B C7B . . . . 1.58(15) ?
C8B C7B C12B C11B . . . . -1.91(15) ?
C6B C7B C12B C11B . . . . 177.13(9) ?
N5B N4B C13B C6B . . . . -176.70(9) ?
N3B C6B C13B N4B . . . . 0.42(17) ?
C7B C6B C13B N4B . . . . 176.78(9) ?
C18B N6B C14B N5B . . . . 178.20(9) ?
C18B N6B C14B C15B . . . . -1.52(14) ?
N4B N5B C14B N6B . . . . -177.33(8) ?
N4B N5B C14B C15B . . . . 2.39(14) ?
N6B C14B C15B C16B . . . . 1.73(15) ?
N5B C14B C15B C16B . . . . -177.97(10) ?
C14B C15B C16B C17B . . . . -0.50(15) ?
C15B C16B C17B C18B . . . . -0.79(15) ?
C14B N6B C18B C17B . . . . 0.10(15) ?
C16B C17B C18B N6B . . . . 1.05(16) ?
C5D N2D N3D C6D . . . . -171.33(9) ?
C13D N4D N5D C14D . . . . -178.87(9) ?
C5D N1D C1D C2D . . . . -0.22(17) ?
N1D C1D C2D C3D . . . . 0.41(18) ?
C1D C2D C3D C4D . . . . -0.12(16) ?
C2D C3D C4D C5D . . . . -0.32(16) ?
C1D N1D C5D N2D . . . . 178.63(9) ?
C1D N1D C5D C4D . . . . -0.27(15) ?
N3D N2D C5D N1D . . . . 173.57(9) ?
N3D N2D C5D C4D . . . . -7.50(14) ?
C3D C4D C5D N1D . . . . 0.54(16) ?
C3D C4D C5D N2D . . . . -178.28(9) ?
N2D N3D C6D C13D . . . . -0.75(16) ?
N2D N3D C6D C7D . . . . 178.94(8) ?
N3D C6D C7D C8D . . . . 35.53(14) ?
C13D C6D C7D C8D . . . . -144.75(10) ?
N3D C6D C7D C12D . . . . -142.18(10) ?
C13D C6D C7D C12D . . . . 37.55(14) ?
C12D C7D C8D C9D . . . . 0.27(15) ?
C6D C7D C8D C9D . . . . -177.49(9) ?
C7D C8D C9D C10D . . . . 0.14(16) ?
C8D C9D C10D C11D . . . . -0.24(17) ?
C9D C10D C11D C12D . . . . -0.08(17) ?
C10D C11D C12D C7D . . . . 0.49(17) ?
C8D C7D C12D C11D . . . . -0.58(16) ?
C6D C7D C12D C11D . . . . 177.16(10) ?
N5D N4D C13D C6D . . . . -179.07(9) ?
N3D C6D C13D N4D . . . . 1.41(17) ?
C7D C6D C13D N4D . . . . -178.27(9) ?
C18D N6D C14D N5D . . . . -179.94(9) ?
C18D N6D C14D C15D . . . . -0.16(15) ?
N4D N5D C14D N6D . . . . -179.99(8) ?
N4D N5D C14D C15D . . . . 0.23(14) ?
N6D C14D C15D C16D . . . . -0.32(15) ?
N5D C14D C15D C16D . . . . 179.44(10) ?
C14D C15D C16D C17D . . . . 0.64(15) ?
C15D C16D C17D C18D . . . . -0.48(16) ?
C14D N6D C18D C17D . . . . 0.34(15) ?
C16D C17D C18D N6D . . . . -0.02(16) ?
