#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/87/2228724.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_2228724
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Hemamalini, Madhukar'
Nithinchandra
'Kalluraya, Balakrishna'
_publ_section_title
;
 4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate
 0.06-hydrate
;
_journal_coeditor_code           HB5742
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o128
_journal_page_last               o129
_journal_paper_doi               10.1107/S1600536810049998
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H21 N7 O4 S, 0.06H2 O'
_chemical_formula_moiety         'C27 H21 N7 O4 S, 0.06(H2 O)'
_chemical_formula_sum            'C27 H21.13 N7 O4.06 S'
_chemical_formula_weight         540.69
_chemical_name_systematic
;
4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5H-1,2,4-
triazolo[3,4-b][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-
1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
;
_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                111.235(2)
_cell_angle_beta                 93.970(2)
_cell_angle_gamma                101.636(2)
_cell_formula_units_Z            8
_cell_length_a                   15.6242(19)
_cell_length_b                   18.7430(19)
_cell_length_c                   18.9689(19)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.67
_cell_volume                     5009.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54193
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.8931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2245
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         17604
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+2.7459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                12624
_reflns_number_total             17604
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5742.cif
_cod_data_source_block           I
_cod_database_code               2228724
_cod_database_fobs_code          2228724
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_disorder_assembly
_atom_site_disorder_group
S S1A 0.81870(4) 0.17657(4) 0.48519(4) 0.02226(16) Uani d . 1 A .
O O1A 0.63864(15) 0.14942(12) 0.67321(12) 0.0361(5) Uani d . 1 . .
O O2A 0.64762(13) 0.12472(12) 0.54756(12) 0.0329(5) Uani d . 1 . .
O O3A 0.92132(14) 0.14012(12) 0.63391(11) 0.0307(5) Uani d . 1 . .
O O4A 1.21342(14) 0.03010(12) 0.41242(12) 0.0339(5) Uani d . 1 . .
N N1A 0.76890(18) 0.15234(14) 0.71603(13) 0.0310(6) Uani d . 1 A .
N N2A 0.98017(16) 0.09210(14) 0.48506(15) 0.0225(5) Uani d . 1 . .
N N3A 0.6922(2) 0.15895(15) 0.73717(15) 0.0392(7) Uani d . 1 . .
N N4A 0.97880(14) 0.14628(13) 0.44937(12) 0.0197(5) Uani d . 1 A .
N N5A 0.93561(15) 0.22744(14) 0.40410(13) 0.0250(5) Uani d . 1 A .
N N6A 1.01463(15) 0.21332(14) 0.37903(14) 0.0263(5) Uani d . 1 A .
N N7A 1.17820(16) 0.14717(16) 0.45597(17) 0.0349(6) Uani d . 1 . .
C C1A 0.8463(8) 0.2229(5) 0.8387(5) 0.035(2) Uani d PU 0.500(18) A 1
H H1AA 0.8164 0.2619 0.8422 0.042 Uiso calc PR 0.500(18) A 1
C C2A 0.9055(8) 0.2260(6) 0.8986(5) 0.046(3) Uani d PU 0.500(18) A 1
H H2AA 0.9199 0.2709 0.9436 0.055 Uiso calc PR 0.500(18) A 1
C C3A 0.9429(9) 0.1648(11) 0.8929(9) 0.048(4) Uani d PU 0.500(18) A 1
H H3AA 0.9836 0.1705 0.9340 0.058 Uiso calc PR 0.500(18) A 1
C C1X 0.8951(12) 0.2263(5) 0.8283(6) 0.054(4) Uani d PU 0.500(18) A 2
H H1XA 0.8903 0.2747 0.8278 0.064 Uiso calc PR 0.500(18) A 2
C C2X 0.9591(11) 0.2246(6) 0.8821(6) 0.058(4) Uani d PU 0.500(18) A 2
H H2XA 0.9925 0.2715 0.9199 0.069 Uiso calc PR 0.500(18) A 2
C C3X 0.9725(13) 0.1545(10) 0.8794(9) 0.048(4) Uani d PU 0.500(18) A 2
H H3XA 1.0153 0.1520 0.9144 0.057 Uiso calc PR 0.500(18) A 2
C C4A 0.9222(2) 0.0897(2) 0.8249(2) 0.0467(9) Uani d . 1 . .
H H4AA 0.9476 0.0479 0.8212 0.056 Uiso calc R 1 A 1
C C5A 0.8615(2) 0.0879(2) 0.76758(18) 0.0355(7) Uani d . 1 A .
H H5AA 0.8377 0.0413 0.7253 0.043 Uiso calc R 1 . .
C C6A 0.8365(2) 0.15571(19) 0.77376(17) 0.0394(8) Uani d . 1 . .
C C7A 0.6848(2) 0.13492(16) 0.60984(18) 0.0280(7) Uani d . 1 A .
C C8A 0.7708(2) 0.13778(16) 0.64035(16) 0.0269(6) Uani d . 1 . .
C C9A 0.84668(19) 0.12511(16) 0.60046(16) 0.0237(6) Uani d . 1 A .
C C10A 0.82464(18) 0.09253(16) 0.51319(15) 0.0208(6) Uani d . 1 . .
H H10A 0.7655 0.0568 0.4985 0.025 Uiso calc R 1 A .
C C11A 0.88942(17) 0.04434(15) 0.47488(15) 0.0207(6) Uani d . 1 A .
H H11A 0.8937 0.0088 0.5015 0.025 Uiso calc R 1 . .
C C12A 0.91619(17) 0.18592(15) 0.44596(15) 0.0210(6) Uani d . 1 . .
C C13A 1.03816(17) 0.16366(16) 0.40521(16) 0.0237(6) Uani d . 1 . .
C C14A 1.11474(18) 0.12737(18) 0.38790(18) 0.0301(7) Uani d . 1 A .
H H14A 1.0931 0.0705 0.3638 0.036 Uiso calc R 1 . .
H H14B 1.1444 0.1452 0.3518 0.036 Uiso calc R 1 . .
C C15A 1.22460(17) 0.09663(16) 0.46224(17) 0.0236(6) Uani d . 1 . .
C C16A 1.29184(18) 0.12498(16) 0.53308(17) 0.0256(6) Uani d . 1 . .
C C17A 1.2885(2) 0.18610(17) 0.60068(18) 0.0299(7) Uani d . 1 . .
H H17A 1.2435 0.2123 0.6034 0.036 Uiso calc R 1 . .
C C18A 1.3522(2) 0.20800(18) 0.66406(19) 0.0343(7) Uani d . 1 . .
H H18A 1.3496 0.2485 0.7095 0.041 Uiso calc R 1 . .
C C19A 1.4199(2) 0.16944(19) 0.65979(19) 0.0353(7) Uani d . 1 . .
H H19A 1.4630 0.1845 0.7023 0.042 Uiso calc R 1 . .
C C20A 1.4236(2) 0.10878(18) 0.59263(18) 0.0327(7) Uani d . 1 . .
H H20A 1.4695 0.0835 0.5897 0.039 Uiso calc R 1 . .
C C21A 1.35912(18) 0.08568(17) 0.52995(17) 0.0268(6) Uani d . 1 . .
H H21A 1.3606 0.0436 0.4853 0.032 Uiso calc R 1 . .
C C22A 0.85938(18) -0.00858(16) 0.39070(16) 0.0220(6) Uani d . 1 . .
C C23A 0.91430(19) -0.05525(16) 0.35411(17) 0.0267(6) Uani d . 1 A .
H H23A 0.9685 -0.0514 0.3806 0.032 Uiso calc R 1 . .
C C24A 0.8892(2) -0.10747(18) 0.27856(18) 0.0337(7) Uani d . 1 . .
H H24A 0.9262 -0.1388 0.2547 0.040 Uiso calc R 1 A .
C C25A 0.8090(2) -0.11292(18) 0.23861(18) 0.0348(7) Uani d . 1 A .
H H25A 0.7916 -0.1483 0.1880 0.042 Uiso calc R 1 . .
C C26A 0.7551(2) -0.06588(17) 0.27391(17) 0.0309(7) Uani d . 1 . .
H H26A 0.7016 -0.0689 0.2468 0.037 Uiso calc R 1 A .
C C27A 0.77978(18) -0.01383(17) 0.34973(16) 0.0258(6) Uani d . 1 A .
H H27A 0.7428 0.0177 0.3732 0.031 Uiso calc R 1 . .
S S1B 0.02213(5) 0.33764(4) 0.63624(4) 0.02532(17) Uani d . 1 . .
O O1B -0.24522(14) 0.32349(12) 0.73433(12) 0.0325(5) Uani d . 1 . .
O O2B -0.09434(15) 0.36214(13) 0.75883(12) 0.0374(5) Uani d . 1 . .
O O3B -0.14885(12) 0.37946(12) 0.53670(11) 0.0285(5) Uani d . 1 . .
O O4B 0.13564(14) 0.45708(11) 0.31579(12) 0.0340(5) Uani d . 1 . .
N N1B -0.27213(15) 0.34360(13) 0.63281(13) 0.0253(5) Uani d . 1 . .
N N2B -0.31183(17) 0.32007(14) 0.68140(15) 0.0323(6) Uani d . 1 . .
N N3B 0.03196(16) 0.42385(14) 0.51785(13) 0.0219(5) Uani d . 1 . .
N N4B 0.08836(14) 0.37506(13) 0.52056(12) 0.0206(5) Uani d . 1 . .
N N5B 0.16085(16) 0.30654(14) 0.56221(14) 0.0298(6) Uani d . 1 . .
N N6B 0.20166(16) 0.32278(15) 0.50383(14) 0.0316(6) Uani d . 1 . .
N N7B 0.10437(16) 0.35620(15) 0.35535(13) 0.0251(5) Uani d . 1 . .
C C1B -0.3217(2) 0.42780(17) 0.57623(17) 0.0290(7) Uani d . 1 . .
H H1BA -0.2784 0.4704 0.6107 0.035 Uiso calc R 1 . .
C C2B -0.3811(2) 0.43785(18) 0.52553(18) 0.0332(7) Uani d . 1 . .
H H2BA -0.3780 0.4879 0.5254 0.040 Uiso calc R 1 . .
C C3B -0.4453(2) 0.3741(2) 0.4750(2) 0.0406(8) Uani d . 1 . .
H H3BA -0.4859 0.3816 0.4417 0.049 Uiso calc R 1 . .
C C4B -0.4493(2) 0.2992(2) 0.4735(2) 0.0490(9) Uani d . 1 . .
H H4BA -0.4914 0.2562 0.4381 0.059 Uiso calc R 1 . .
C C5B -0.3909(2) 0.28803(18) 0.5246(2) 0.0406(8) Uani d . 1 . .
H H5BA -0.3940 0.2382 0.5252 0.049 Uiso calc R 1 . .
C C6B -0.32852(18) 0.35245(17) 0.57401(17) 0.0270(6) Uani d . 1 . .
C C7B -0.1614(2) 0.35327(17) 0.71769(17) 0.0288(7) Uani d . 1 . .
C C8B -0.18205(18) 0.36415(16) 0.64914(16) 0.0238(6) Uani d . 1 . .
C C9B -0.12279(18) 0.38757(16) 0.60165(16) 0.0230(6) Uani d . 1 . .
C C10B -0.02561(18) 0.42104(16) 0.63779(16) 0.0222(6) Uani d . 1 . .
H H10B -0.0231 0.4553 0.6914 0.027 Uiso calc R 1 . .
C C11B 0.02394(18) 0.47146(16) 0.59823(15) 0.0217(6) Uani d . 1 . .
H H11B -0.0119 0.5079 0.5955 0.026 Uiso calc R 1 . .
C C12B 0.09345(18) 0.33827(15) 0.57003(15) 0.0223(6) Uani d . 1 . .
C C13B 0.15782(18) 0.36470(17) 0.48147(16) 0.0257(6) Uani d . 1 . .
C C14B 0.17561(19) 0.39461(18) 0.42032(16) 0.0301(7) Uani d . 1 . .
H H14C 0.1814 0.4512 0.4403 0.036 Uiso calc R 1 . .
H H14D 0.2309 0.3848 0.4037 0.036 Uiso calc R 1 . .
C C15B 0.08921(19) 0.39222(16) 0.30756(16) 0.0259(6) Uani d . 1 . .
C C16B 0.01206(19) 0.35136(16) 0.24481(16) 0.0253(6) Uani d . 1 . .
C C17B -0.0610(2) 0.29786(17) 0.24864(17) 0.0295(7) Uani d . 1 . .
H H17B -0.0619 0.2831 0.2905 0.035 Uiso calc R 1 . .
C C18B -0.1326(2) 0.26633(19) 0.19035(19) 0.0397(8) Uani d . 1 . .
H H18B -0.1819 0.2308 0.1932 0.048 Uiso calc R 1 . .
C C19B -0.1306(3) 0.2876(2) 0.1282(2) 0.0487(9) Uani d . 1 . .
H H19B -0.1788 0.2660 0.0890 0.058 Uiso calc R 1 . .
C C20B -0.0585(3) 0.3401(2) 0.1232(2) 0.0514(10) Uani d . 1 . .
H H20B -0.0577 0.3537 0.0807 0.062 Uiso calc R 1 . .
C C21B 0.0128(2) 0.3726(2) 0.18164(19) 0.0395(8) Uani d . 1 . .
H H21B 0.0614 0.4088 0.1788 0.047 Uiso calc R 1 . .
C C22B 0.11491(18) 0.52202(15) 0.64050(16) 0.0220(6) Uani d . 1 . .
C C23B 0.16575(19) 0.56588(17) 0.60627(17) 0.0287(7) Uani d . 1 . .
H H23B 0.1433 0.5636 0.5586 0.034 Uiso calc R 1 . .
C C24B 0.2489(2) 0.61289(18) 0.64159(18) 0.0336(7) Uani d . 1 . .
H H24B 0.2822 0.6418 0.6177 0.040 Uiso calc R 1 . .
C C25B 0.2827(2) 0.61692(18) 0.71262(19) 0.0351(7) Uani d . 1 . .
H H25B 0.3386 0.6488 0.7368 0.042 Uiso calc R 1 . .
C C26B 0.2334(2) 0.57374(18) 0.74723(19) 0.0348(7) Uani d . 1 . .
H H26B 0.2560 0.5764 0.7950 0.042 Uiso calc R 1 . .
C C27B 0.15042(19) 0.52630(16) 0.71131(16) 0.0275(7) Uani d . 1 . .
H H27B 0.1179 0.4968 0.7350 0.033 Uiso calc R 1 . .
S S1C 0.48300(5) 0.26223(4) 0.15697(4) 0.02559(17) Uani d . 1 . .
O O1C 0.19815(15) 0.16423(15) 0.22509(14) 0.0466(6) Uani d . 1 . .
O O2C 0.34340(16) 0.22827(14) 0.26351(13) 0.0414(6) Uani d . 1 . .
O O3C 0.34333(12) 0.08877(12) 0.02058(12) 0.0299(5) Uani d . 1 . .
O O4C 0.69901(14) 0.00973(13) -0.13738(13) 0.0399(6) Uani d . 1 . .
N N1C 0.19460(16) 0.10302(15) 0.10598(16) 0.0328(6) Uani d . 1 . .
N N2C 0.14369(18) 0.11339(19) 0.15804(18) 0.0462(7) Uani d . 1 . .
N N3C 0.53334(16) 0.11028(13) 0.03307(14) 0.0228(5) Uani d . 1 . .
N N4C 0.57434(14) 0.18924(13) 0.04532(13) 0.0207(5) Uani d . 1 . .
N N5C 0.59980(17) 0.31759(14) 0.07845(14) 0.0304(6) Uani d . 1 . .
N N6C 0.65470(16) 0.28738(15) 0.02506(14) 0.0304(6) Uani d . 1 . .
N N7C 0.62830(16) 0.10687(15) -0.11771(14) 0.0262(6) Uani d . 1 . .
C C1C 0.1262(2) -0.0297(2) 0.0143(2) 0.0429(9) Uani d . 1 . .
H H1CA 0.1349 -0.0485 0.0528 0.051 Uiso calc R 1 . .
C C2C 0.0858(2) -0.0807(2) -0.0585(2) 0.0478(9) Uani d . 1 . .
H H2CA 0.0662 -0.1343 -0.0692 0.057 Uiso calc R 1 . .
C C3C 0.0743(2) -0.0528(2) -0.1155(2) 0.0487(9) Uani d . 1 . .
H H3CA 0.0473 -0.0875 -0.1646 0.058 Uiso calc R 1 . .
C C4C 0.1029(2) 0.0270(3) -0.0995(2) 0.0519(10) Uani d . 1 . .
H H4CA 0.0956 0.0457 -0.1382 0.062 Uiso calc R 1 . .
C C5C 0.1423(2) 0.0793(2) -0.0264(2) 0.0448(9) Uani d . 1 . .
H H5CA 0.1608 0.1332 -0.0150 0.054 Uiso calc R 1 . .
C C6C 0.15331(19) 0.04922(19) 0.02876(19) 0.0338(7) Uani d . 1 . .
C C7C 0.2858(2) 0.18375(19) 0.2114(2) 0.0349(8) Uani d . 1 . .
C C8C 0.28101(19) 0.14226(17) 0.13221(18) 0.0286(7) Uani d . 1 . .
C C9C 0.35350(18) 0.12604(16) 0.08981(18) 0.0256(6) Uani d . 1 . .
C C10C 0.44429(18) 0.15702(16) 0.13905(16) 0.0239(6) Uani d . 1 . .
H H10C 0.4362 0.1536 0.1886 0.029 Uiso calc R 1 . .
C C11C 0.50822(17) 0.10585(16) 0.10525(15) 0.0214(6) Uani d . 1 . .
H H11C 0.4746 0.0513 0.0913 0.026 Uiso calc R 1 . .
C C12C 0.55301(18) 0.25668(16) 0.08875(16) 0.0239(6) Uani d . 1 . .
C C13C 0.63826(18) 0.21076(17) 0.00678(15) 0.0255(6) Uani d . 1 . .
C C14C 0.68399(19) 0.15572(18) -0.04461(16) 0.0295(7) Uani d . 1 . .
H H14E 0.7377 0.1857 -0.0532 0.035 Uiso calc R 1 . .
H H14F 0.7007 0.1221 -0.0201 0.035 Uiso calc R 1 . .
C C15C 0.64339(18) 0.03716(17) -0.16049(17) 0.0258(6) Uani d . 1 . .
C C16C 0.58866(18) -0.00515(16) -0.23813(16) 0.0245(6) Uani d . 1 . .
C C17C 0.5075(2) 0.00949(17) -0.25619(18) 0.0312(7) Uani d . 1 . .
H H17C 0.4838 0.0447 -0.2191 0.037 Uiso calc R 1 . .
C C18C 0.4630(2) -0.02942(19) -0.33027(19) 0.0389(8) Uani d . 1 . .
H H18C 0.4088 -0.0205 -0.3432 0.047 Uiso calc R 1 . .
C C19C 0.4982(2) -0.08132(19) -0.38510(19) 0.0417(9) Uani d . 1 . .
H H19C 0.4682 -0.1060 -0.4351 0.050 Uiso calc R 1 . .
C C20C 0.5774(2) -0.09711(19) -0.36676(19) 0.0402(8) Uani d . 1 . .
H H20C 0.6003 -0.1331 -0.4038 0.048 Uiso calc R 1 . .
C C21C 0.6220(2) -0.05916(17) -0.29329(17) 0.0320(7) Uani d . 1 . .
H H21C 0.6752 -0.0699 -0.2804 0.038 Uiso calc R 1 . .
C C22C 0.58901(18) 0.11634(16) 0.16028(16) 0.0242(6) Uani d . 1 . .
C C23C 0.6062(2) 0.16828(17) 0.23681(18) 0.0322(7) Uani d . 1 . .
H H23C 0.5692 0.2016 0.2556 0.039 Uiso calc R 1 . .
C C24C 0.6789(2) 0.17039(19) 0.2853(2) 0.0406(8) Uani d . 1 . .
H H24C 0.6902 0.2052 0.3363 0.049 Uiso calc R 1 . .
C C25C 0.7340(2) 0.1210(2) 0.2579(2) 0.0427(9) Uani d . 1 . .
H H25C 0.7824 0.1225 0.2904 0.051 Uiso calc R 1 . .
C C26C 0.7171(2) 0.0696(2) 0.1825(2) 0.0388(8) Uani d . 1 . .
H H26C 0.7539 0.0359 0.1640 0.047 Uiso calc R 1 . .
C C27C 0.64560(19) 0.06778(18) 0.13399(19) 0.0309(7) Uani d . 1 . .
H H27C 0.6354 0.0334 0.0829 0.037 Uiso calc R 1 . .
S S1D 0.67540(5) 0.74950(4) 0.01406(4) 0.02542(17) Uani d . 1 . .
O O1D 0.77315(16) 0.67127(13) -0.22023(13) 0.0414(6) Uani d . 1 . .
O O2D 0.81168(15) 0.71952(13) -0.09094(14) 0.0377(5) Uani d . 1 . .
O O3D 0.54384(14) 0.56927(13) -0.12470(11) 0.0338(5) Uani d . 1 . .
O O4D 0.30364(16) 0.53490(12) 0.13597(12) 0.0395(5) Uani d . 1 . .
N N1D 0.64817(17) 0.59195(14) -0.23674(14) 0.0303(6) Uani d . 1 . .
N N2D 0.7045(2) 0.61867(17) -0.27436(16) 0.0407(7) Uani d . 1 . .
N N3D 0.52802(16) 0.61112(13) 0.03269(14) 0.0252(5) Uani d . 1 . .
N N4D 0.53310(15) 0.69244(13) 0.07243(12) 0.0222(5) Uani d . 1 . .
N N5D 0.56679(15) 0.82093(14) 0.10592(14) 0.0284(6) Uani d . 1 . .
N N6D 0.49628(15) 0.79944(15) 0.14236(14) 0.0301(6) Uani d . 1 . .
N N7D 0.33468(15) 0.62925(14) 0.08854(14) 0.0259(5) Uani d . 1 . .
C C1D 0.5087(3) 0.5518(2) -0.32158(18) 0.0445(9) Uani d . 1 . .
H H1DA 0.5157 0.6033 -0.3187 0.053 Uiso calc R 1 . .
C C2D 0.4363(3) 0.4928(3) -0.3663(2) 0.0539(11) Uani d . 1 . .
H H2DA 0.3932 0.5049 -0.3933 0.065 Uiso calc R 1 . .
C C3D 0.4268(2) 0.4159(2) -0.37144(19) 0.0448(9) Uani d . 1 . .
H H3DA 0.3781 0.3766 -0.4024 0.054 Uiso calc R 1 . .
C C4D 0.4899(2) 0.3975(2) -0.33049(18) 0.0375(8) Uani d . 1 . .
H H4DA 0.4838 0.3458 -0.3342 0.045 Uiso calc R 1 . .
C C5D 0.5613(2) 0.45567(18) -0.28440(17) 0.0317(7) Uani d . 1 . .
H H5DA 0.6033 0.4443 -0.2556 0.038 Uiso calc R 1 . .
C C6D 0.5697(2) 0.53196(18) -0.28169(16) 0.0316(7) Uani d . 1 . .
C C7D 0.7583(2) 0.67542(19) -0.14649(19) 0.0313(7) Uani d . 1 . .
C C8D 0.6751(2) 0.62235(17) -0.16016(16) 0.0274(7) Uani d . 1 . .
C C9D 0.6211(2) 0.60676(17) -0.10561(17) 0.0272(7) Uani d . 1 . .
C C10D 0.66614(19) 0.64259(16) -0.02236(15) 0.0243(6) Uani d . 1 . .
H H10D 0.7263 0.6348 -0.0219 0.029 Uiso calc R 1 . .
C C11D 0.61791(19) 0.59872(16) 0.02358(16) 0.0243(6) Uani d . 1 . .
H H11D 0.6094 0.5424 -0.0074 0.029 Uiso calc R 1 . .
C C12D 0.58650(18) 0.75537(16) 0.06481(16) 0.0232(6) Uani d . 1 . .
C C13D 0.47891(18) 0.72224(17) 0.12128(16) 0.0261(6) Uani d . 1 . .
C C14D 0.41083(19) 0.6744(2) 0.14785(17) 0.0326(7) Uani d . 1 . .
H H14G 0.4368 0.6385 0.1634 0.039 Uiso calc R 1 . .
H H14H 0.3915 0.7092 0.1922 0.039 Uiso calc R 1 . .
C C15D 0.2857(2) 0.56152(17) 0.08784(16) 0.0273(6) Uani d . 1 C .
C C16D 0.2073(2) 0.52059(17) 0.02742(17) 0.0298(7) Uani d . 1 . .
C C17D 0.1970(2) 0.53132(18) -0.04070(17) 0.0309(7) Uani d . 1 C .
H H17D 0.2406 0.5673 -0.0499 0.037 Uiso calc R 1 . .
C C18D 0.1229(2) 0.4895(2) -0.09543(19) 0.0451(9) Uani d . 1 . .
H H18D 0.1255 0.4871 -0.1450 0.054 Uiso calc R 1 B 1
C C19D 0.0480(8) 0.4523(7) -0.0815(6) 0.043(2) Uani d P 0.512(17) C 1
H H19D -0.0035 0.4319 -0.1172 0.051 Uiso calc PR 0.512(17) C 1
C C20D 0.0509(7) 0.4456(6) -0.0113(5) 0.048(3) Uani d P 0.512(17) C 1
H H20D 0.0010 0.4185 0.0005 0.058 Uiso calc PR 0.512(17) C 1
C C21D 0.1282(8) 0.4792(7) 0.0418(5) 0.040(3) Uani d P 0.512(17) C 1
H H21D 0.1281 0.4743 0.0889 0.048 Uiso calc PR 0.512(17) C 1
C C19X 0.0692(7) 0.4219(9) -0.0848(6) 0.044(3) Uani d P 0.488(17) C 2
H H19E 0.0223 0.3883 -0.1227 0.053 Uiso calc PR 0.488(17) C 2
C C20X 0.0857(6) 0.4063(7) -0.0207(5) 0.041(3) Uani d P 0.488(17) C 2
H H20E 0.0484 0.3639 -0.0150 0.050 Uiso calc PR 0.488(17) C 2
C C21X 0.1575(7) 0.4531(6) 0.0360(5) 0.031(2) Uani d P 0.488(17) C 2
H H21E 0.1720 0.4406 0.0778 0.037 Uiso calc PR 0.488(17) C 2
C C22D 0.6686(2) 0.61265(16) 0.10021(16) 0.0270(6) Uani d . 1 . .
C C23D 0.7508(2) 0.66351(18) 0.13177(18) 0.0368(8) Uani d . 1 . .
H H23D 0.7777 0.6941 0.1065 0.044 Uiso calc R 1 . .
C C24D 0.7940(3) 0.6694(2) 0.20131(19) 0.0455(9) Uani d . 1 . .
H H24D 0.8493 0.7039 0.2224 0.055 Uiso calc R 1 . .
C C25D 0.7542(3) 0.6238(2) 0.23845(18) 0.0434(9) Uani d . 1 . .
H H25D 0.7829 0.6275 0.2847 0.052 Uiso calc R 1 . .
C C26D 0.6728(2) 0.5730(2) 0.20766(18) 0.0396(8) Uani d . 1 . .
H H26D 0.6465 0.5419 0.2327 0.048 Uiso calc R 1 . .
C C27D 0.6299(2) 0.56810(18) 0.13995(17) 0.0318(7) Uani d . 1 . .
H H27D 0.5739 0.5344 0.1201 0.038 Uiso calc R 1 . .
H H1NA 1.193(3) 0.200(3) 0.490(2) 0.065(12) Uiso d . 1 . .
H H2NA 0.998(2) 0.1156(18) 0.5284(18) 0.023(9) Uiso d . 1 . .
H H1NB 0.0761(19) 0.3090(19) 0.3471(17) 0.025(8) Uiso d . 1 . .
H H2NB -0.018(2) 0.3892(18) 0.4936(18) 0.028(9) Uiso d . 1 . .
H H1NC 0.595(2) 0.1273(19) -0.1330(18) 0.029(9) Uiso d . 1 . .
H H2NC 0.482(2) 0.0965(17) 0.0007(17) 0.028(8) Uiso d . 1 . .
H H1ND 0.3206(19) 0.6484(17) 0.0539(17) 0.027(8) Uiso d . 1 . .
H H2ND 0.502(2) 0.593(2) -0.019(2) 0.046(10) Uiso d . 1 . .
O O1W 0.3466(6) 0.2769(5) 0.4204(5) 0.042(2) Uiso d P 0.25 . .
H H1W1 0.3021 0.2878 0.4418 0.064 Uiso d PR 0.25 . .
H H2W1 0.3486 0.2631 0.3727 0.064 Uiso d PR 0.25 . .
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'
S S 0.1246 0.1234 '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
C12A S1A C10A . . 99.95(12) ?
N3A O1A C7A . . 110.6(2) ?
N3A N1A C8A . . 114.1(3) ?
N3A N1A C6A . . 116.0(2) ?
C8A N1A C6A . . 129.7(3) ?
N4A N2A C11A . . 109.0(2) ?
N4A N2A H2NA . . 109(2) ?
C11A N2A H2NA . . 110(2) ?
N1A N3A O1A . . 105.5(2) ?
C12A N4A C13A . . 105.9(2) ?
C12A N4A N2A . . 128.2(2) ?
C13A N4A N2A . . 125.6(2) ?
C12A N5A N6A . . 106.0(2) ?
C13A N6A N5A . . 108.4(2) ?
C15A N7A C14A . . 121.3(3) ?
C15A N7A H1NA . . 122(2) ?
C14A N7A H1NA . . 116(2) ?
C6A C1A C2A . . 112.8(8) ?
C6A C1A H1AA . . 123.6 ?
C2A C1A H1AA . . 123.6 ?
C3A C2A C1A . . 121.7(10) ?
C3A C2A H2AA . . 119.2 ?
C1A C2A H2AA . . 119.2 ?
C2A C3A C4A . . 123.4(11) ?
C2A C3A H3AA . . 118.3 ?
C4A C3A H3AA . . 118.3 ?
C2X C1X C6A . . 122.1(7) ?
C2X C1X H1XA . . 119.0 ?
C6A C1X H1XA . . 119.0 ?
C3X C2X C1X . . 119.8(10) ?
C3X C2X H2XA . . 120.1 ?
C1X C2X H2XA . . 120.1 ?
C4A C3X C2X . . 117.4(13) ?
C4A C3X H3XA . . 121.3 ?
C2X C3X H3XA . . 121.3 ?
C3X C4A C5A . . 125.2(8) ?
C3X C4A C3A . . 22.9(7) ?
C5A C4A C3A . . 113.2(7) ?
C3X C4A H4AA . . 108.2 ?
C5A C4A H4AA . . 123.4 ?
C3A C4A H4AA . . 123.4 ?
C6A C5A C4A . . 119.2(3) ?
C6A C5A H5AA . . 120.4 ?
C4A C5A H5AA . . 120.4 ?
C5A C6A C1A . . 127.7(5) ?
C5A C6A C1X . . 114.1(5) ?
C1A C6A C1X . . 32.9(5) ?
C5A C6A N1A . . 118.9(3) ?
C1A C6A N1A . . 110.3(6) ?
C1X C6A N1A . . 125.5(4) ?
O2A C7A C8A . . 135.7(3) ?
O2A C7A O1A . . 120.1(3) ?
C8A C7A O1A . . 104.2(2) ?
N1A C8A C7A . . 105.5(3) ?
N1A C8A C9A . . 126.0(3) ?
C7A C8A C9A . . 128.4(3) ?
O3A C9A C8A . . 122.8(3) ?
O3A C9A C10A . . 122.7(3) ?
C8A C9A C10A . . 114.5(2) ?
C9A C10A C11A . . 111.6(2) ?
C9A C10A S1A . . 107.49(18) ?
C11A C10A S1A . . 114.83(18) ?
C9A C10A H10A . . 107.5 ?
C11A C10A H10A . . 107.5 ?
S1A C10A H10A . . 107.5 ?
N2A C11A C22A . . 109.3(2) ?
N2A C11A C10A . . 113.9(2) ?
C22A C11A C10A . . 115.4(2) ?
N2A C11A H11A . . 105.8 ?
C22A C11A H11A . . 105.8 ?
C10A C11A H11A . . 105.8 ?
N5A C12A N4A . . 110.5(2) ?
N5A C12A S1A . . 124.6(2) ?
N4A C12A S1A . . 124.68(19) ?
N6A C13A N4A . . 109.1(2) ?
N6A C13A C14A . . 126.8(3) ?
N4A C13A C14A . . 124.0(2) ?
N7A C14A C13A . . 112.6(3) ?
N7A C14A H14A . . 109.1 ?
C13A C14A H14A . . 109.1 ?
N7A C14A H14B . . 109.1 ?
C13A C14A H14B . . 109.1 ?
H14A C14A H14B . . 107.8 ?
O4A C15A N7A . . 121.9(3) ?
O4A C15A C16A . . 121.3(2) ?
N7A C15A C16A . . 116.8(3) ?
C17A C16A C21A . . 119.5(3) ?
C17A C16A C15A . . 123.4(3) ?
C21A C16A C15A . . 117.1(3) ?
C18A C17A C16A . . 120.0(3) ?
C18A C17A H17A . . 120.0 ?
C16A C17A H17A . . 120.0 ?
C17A C18A C19A . . 120.0(3) ?
C17A C18A H18A . . 120.0 ?
C19A C18A H18A . . 120.0 ?
C20A C19A C18A . . 120.2(3) ?
C20A C19A H19A . . 119.9 ?
C18A C19A H19A . . 119.9 ?
C21A C20A C19A . . 120.0(3) ?
C21A C20A H20A . . 120.0 ?
C19A C20A H20A . . 120.0 ?
C20A C21A C16A . . 120.4(3) ?
C20A C21A H21A . . 119.8 ?
C16A C21A H21A . . 119.8 ?
C27A C22A C23A . . 118.8(3) ?
C27A C22A C11A . . 123.5(2) ?
C23A C22A C11A . . 117.6(2) ?
C24A C23A C22A . . 120.7(3) ?
C24A C23A H23A . . 119.7 ?
C22A C23A H23A . . 119.7 ?
C23A C24A C25A . . 119.9(3) ?
C23A C24A H24A . . 120.1 ?
C25A C24A H24A . . 120.1 ?
C26A C25A C24A . . 119.8(3) ?
C26A C25A H25A . . 120.1 ?
C24A C25A H25A . . 120.1 ?
C25A C26A C27A . . 120.4(3) ?
C25A C26A H26A . . 119.8 ?
C27A C26A H26A . . 119.8 ?
C22A C27A C26A . . 120.3(3) ?
C22A C27A H27A . . 119.8 ?
C26A C27A H27A . . 119.8 ?
C12B S1B C10B . . 99.92(12) ?
N2B O1B C7B . . 110.6(2) ?
N2B N1B C8B . . 114.6(2) ?
N2B N1B C6B . . 116.3(2) ?
C8B N1B C6B . . 128.7(2) ?
N1B N2B O1B . . 105.2(2) ?
N4B N3B C11B . . 107.7(2) ?
N4B N3B H2NB . . 102(2) ?
C11B N3B H2NB . . 111(2) ?
C12B N4B C13B . . 105.9(2) ?
C12B N4B N3B . . 127.2(2) ?
C13B N4B N3B . . 126.2(2) ?
C12B N5B N6B . . 106.8(2) ?
C13B N6B N5B . . 107.2(2) ?
C15B N7B C14B . . 120.2(2) ?
C15B N7B H1NB . . 122(2) ?
C14B N7B H1NB . . 117(2) ?
C2B C1B C6B . . 117.7(3) ?
C2B C1B H1BA . . 121.1 ?
C6B C1B H1BA . . 121.1 ?
C1B C2B C3B . . 120.4(3) ?
C1B C2B H2BA . . 119.8 ?
C3B C2B H2BA . . 119.8 ?
C2B C3B C4B . . 120.3(3) ?
C2B C3B H3BA . . 119.8 ?
C4B C3B H3BA . . 119.8 ?
C3B C4B C5B . . 120.1(3) ?
C3B C4B H4BA . . 119.9 ?
C5B C4B H4BA . . 119.9 ?
C6B C5B C4B . . 118.0(3) ?
C6B C5B H5BA . . 121.0 ?
C4B C5B H5BA . . 121.0 ?
C5B C6B C1B . . 123.4(3) ?
C5B C6B N1B . . 118.9(3) ?
C1B C6B N1B . . 117.3(3) ?
O2B C7B C8B . . 135.6(3) ?
O2B C7B O1B . . 120.5(3) ?
C8B C7B O1B . . 103.9(3) ?
N1B C8B C7B . . 105.6(2) ?
N1B C8B C9B . . 125.3(2) ?
C7B C8B C9B . . 129.0(3) ?
O3B C9B C8B . . 121.9(3) ?
O3B C9B C10B . . 122.4(2) ?
C8B C9B C10B . . 115.7(2) ?
C9B C10B C11B . . 111.1(2) ?
C9B C10B S1B . . 108.09(18) ?
C11B C10B S1B . . 113.84(18) ?
C9B C10B H10B . . 107.9 ?
C11B C10B H10B . . 107.9 ?
S1B C10B H10B . . 107.9 ?
N3B C11B C22B . . 108.9(2) ?
N3B C11B C10B . . 112.6(2) ?
C22B C11B C10B . . 115.1(2) ?
N3B C11B H11B . . 106.6 ?
C22B C11B H11B . . 106.6 ?
C10B C11B H11B . . 106.6 ?
N5B C12B N4B . . 110.1(2) ?
N5B C12B S1B . . 125.6(2) ?
N4B C12B S1B . . 124.2(2) ?
N6B C13B N4B . . 109.9(2) ?
N6B C13B C14B . . 126.6(3) ?
N4B C13B C14B . . 123.4(3) ?
N7B C14B C13B . . 110.8(2) ?
N7B C14B H14C . . 109.5 ?
C13B C14B H14C . . 109.5 ?
N7B C14B H14D . . 109.5 ?
C13B C14B H14D . . 109.5 ?
H14C C14B H14D . . 108.1 ?
O4B C15B N7B . . 121.9(3) ?
O4B C15B C16B . . 120.9(3) ?
N7B C15B C16B . . 117.3(2) ?
C17B C16B C21B . . 119.4(3) ?
C17B C16B C15B . . 123.4(2) ?
C21B C16B C15B . . 117.1(3) ?
C18B C17B C16B . . 120.1(3) ?
C18B C17B H17B . . 120.0 ?
C16B C17B H17B . . 120.0 ?
C19B C18B C17B . . 119.9(3) ?
C19B C18B H18B . . 120.1 ?
C17B C18B H18B . . 120.1 ?
C20B C19B C18B . . 120.9(3) ?
C20B C19B H19B . . 119.6 ?
C18B C19B H19B . . 119.6 ?
C19B C20B C21B . . 119.6(3) ?
C19B C20B H20B . . 120.2 ?
C21B C20B H20B . . 120.2 ?
C20B C21B C16B . . 120.2(3) ?
C20B C21B H21B . . 119.9 ?
C16B C21B H21B . . 119.9 ?
C27B C22B C23B . . 117.9(3) ?
C27B C22B C11B . . 123.6(2) ?
C23B C22B C11B . . 118.4(2) ?
C24B C23B C22B . . 121.3(3) ?
C24B C23B H23B . . 119.3 ?
C22B C23B H23B . . 119.3 ?
C23B C24B C25B . . 119.8(3) ?
C23B C24B H24B . . 120.1 ?
C25B C24B H24B . . 120.1 ?
C26B C25B C24B . . 119.7(3) ?
C26B C25B H25B . . 120.1 ?
C24B C25B H25B . . 120.1 ?
C25B C26B C27B . . 120.2(3) ?
C25B C26B H26B . . 119.9 ?
C27B C26B H26B . . 119.9 ?
C26B C27B C22B . . 121.0(3) ?
C26B C27B H27B . . 119.5 ?
C22B C27B H27B . . 119.5 ?
C12C S1C C10C . . 100.08(13) ?
N2C O1C C7C . . 110.3(2) ?
N2C N1C C8C . . 114.7(3) ?
N2C N1C C6C . . 116.4(3) ?
C8C N1C C6C . . 128.8(3) ?
N1C N2C O1C . . 105.1(2) ?
N4C N3C C11C . . 109.9(2) ?
N4C N3C H2NC . . 107.0(19) ?
C11C N3C H2NC . . 105.9(19) ?
C12C N4C C13C . . 106.1(2) ?
C12C N4C N3C . . 128.9(2) ?
C13C N4C N3C . . 124.6(2) ?
C12C N5C N6C . . 105.9(2) ?
C13C N6C N5C . . 107.9(2) ?
C15C N7C C14C . . 120.1(3) ?
C15C N7C H1NC . . 123(2) ?
C14C N7C H1NC . . 116(2) ?
C6C C1C C2C . . 118.5(3) ?
C6C C1C H1CA . . 120.8 ?
C2C C1C H1CA . . 120.8 ?
C3C C2C C1C . . 120.5(4) ?
C3C C2C H2CA . . 119.8 ?
C1C C2C H2CA . . 119.8 ?
C2C C3C C4C . . 119.8(4) ?
C2C C3C H3CA . . 120.1 ?
C4C C3C H3CA . . 120.1 ?
C3C C4C C5C . . 120.6(3) ?
C3C C4C H4CA . . 119.7 ?
C5C C4C H4CA . . 119.7 ?
C6C C5C C4C . . 117.9(3) ?
C6C C5C H5CA . . 121.0 ?
C4C C5C H5CA . . 121.0 ?
C1C C6C C5C . . 122.7(3) ?
C1C C6C N1C . . 118.3(3) ?
C5C C6C N1C . . 118.9(3) ?
O2C C7C C8C . . 135.7(3) ?
O2C C7C O1C . . 120.0(3) ?
C8C C7C O1C . . 104.3(3) ?
N1C C8C C7C . . 105.6(3) ?
N1C C8C C9C . . 124.7(3) ?
C7C C8C C9C . . 127.8(3) ?
O3C C9C C8C . . 123.6(3) ?
O3C C9C C10C . . 122.0(3) ?
C8C C9C C10C . . 114.4(3) ?
C9C C10C C11C . . 112.0(2) ?
C9C C10C S1C . . 108.24(18) ?
C11C C10C S1C . . 115.31(18) ?
C9C C10C H10C . . 106.9 ?
C11C C10C H10C . . 106.9 ?
S1C C10C H10C . . 106.9 ?
N3C C11C C22C . . 110.9(2) ?
N3C C11C C10C . . 113.5(2) ?
C22C C11C C10C . . 115.5(2) ?
N3C C11C H11C . . 105.3 ?
C22C C11C H11C . . 105.3 ?
C10C C11C H11C . . 105.3 ?
N5C C12C N4C . . 110.8(3) ?
N5C C12C S1C . . 124.9(2) ?
N4C C12C S1C . . 123.9(2) ?
N6C C13C N4C . . 109.3(3) ?
N6C C13C C14C . . 126.3(3) ?
N4C C13C C14C . . 124.3(3) ?
N7C C14C C13C . . 111.7(2) ?
N7C C14C H14E . . 109.3 ?
C13C C14C H14E . . 109.3 ?
N7C C14C H14F . . 109.3 ?
C13C C14C H14F . . 109.3 ?
H14E C14C H14F . . 107.9 ?
O4C C15C N7C . . 122.0(3) ?
O4C C15C C16C . . 121.8(3) ?
N7C C15C C16C . . 116.2(2) ?
C21C C16C C17C . . 120.1(3) ?
C21C C16C C15C . . 117.6(3) ?
C17C C16C C15C . . 122.3(3) ?
C18C C17C C16C . . 118.6(3) ?
C18C C17C H17C . . 120.7 ?
C16C C17C H17C . . 120.7 ?
C19C C18C C17C . . 120.6(3) ?
C19C C18C H18C . . 119.7 ?
C17C C18C H18C . . 119.7 ?
C18C C19C C20C . . 120.7(3) ?
C18C C19C H19C . . 119.6 ?
C20C C19C H19C . . 119.6 ?
C21C C20C C19C . . 119.2(3) ?
C21C C20C H20C . . 120.4 ?
C19C C20C H20C . . 120.4 ?
C20C C21C C16C . . 120.7(3) ?
C20C C21C H21C . . 119.7 ?
C16C C21C H21C . . 119.7 ?
C27C C22C C23C . . 118.5(3) ?
C27C C22C C11C . . 117.7(3) ?
C23C C22C C11C . . 123.7(3) ?
C22C C23C C24C . . 120.2(3) ?
C22C C23C H23C . . 119.9 ?
C24C C23C H23C . . 119.9 ?
C25C C24C C23C . . 120.2(3) ?
C25C C24C H24C . . 119.9 ?
C23C C24C H24C . . 119.9 ?
C26C C25C C24C . . 119.8(3) ?
C26C C25C H25C . . 120.1 ?
C24C C25C H25C . . 120.1 ?
C25C C26C C27C . . 120.2(3) ?
C25C C26C H26C . . 119.9 ?
C27C C26C H26C . . 119.9 ?
C26C C27C C22C . . 121.1(3) ?
C26C C27C H27C . . 119.4 ?
C22C C27C H27C . . 119.4 ?
C12D S1D C10D . . 100.30(13) ?
N2D O1D C7D . . 110.6(2) ?
N2D N1D C8D . . 113.7(3) ?
N2D N1D C6D . . 116.9(2) ?
C8D N1D C6D . . 129.3(2) ?
N1D N2D O1D . . 105.7(2) ?
N4D N3D C11D . . 109.9(2) ?
N4D N3D H2ND . . 112(2) ?
C11D N3D H2ND . . 101(2) ?
C13D N4D C12D . . 105.9(2) ?
C13D N4D N3D . . 125.5(2) ?
C12D N4D N3D . . 128.3(2) ?
C12D N5D N6D . . 106.2(2) ?
C13D N6D N5D . . 107.2(2) ?
C15D N7D C14D . . 120.3(2) ?
C15D N7D H1ND . . 121.1(19) ?
C14D N7D H1ND . . 118.6(19) ?
C6D C1D C2D . . 117.8(3) ?
C6D C1D H1DA . . 121.1 ?
C2D C1D H1DA . . 121.1 ?
C1D C2D C3D . . 120.9(3) ?
C1D C2D H2DA . . 119.5 ?
C3D C2D H2DA . . 119.5 ?
C4D C3D C2D . . 120.0(4) ?
C4D C3D H3DA . . 120.0 ?
C2D C3D H3DA . . 120.0 ?
C5D C4D C3D . . 119.8(3) ?
C5D C4D H4DA . . 120.1 ?
C3D C4D H4DA . . 120.1 ?
C4D C5D C6D . . 118.7(3) ?
C4D C5D H5DA . . 120.7 ?
C6D C5D H5DA . . 120.7 ?
C1D C6D C5D . . 122.7(3) ?
C1D C6D N1D . . 119.0(3) ?
C5D C6D N1D . . 118.3(3) ?
O2D C7D O1D . . 120.2(3) ?
O2D C7D C8D . . 136.1(3) ?
O1D C7D C8D . . 103.6(3) ?
N1D C8D C7D . . 106.4(2) ?
N1D C8D C9D . . 124.0(3) ?
C7D C8D C9D . . 129.3(3) ?
O3D C9D C8D . . 122.3(3) ?
O3D C9D C10D . . 122.1(3) ?
C8D C9D C10D . . 115.6(3) ?
C9D C10D C11D . . 110.2(2) ?
C9D C10D S1D . . 108.08(18) ?
C11D C10D S1D . . 115.69(19) ?
C9D C10D H10D . . 107.5 ?
C11D C10D H10D . . 107.5 ?
S1D C10D H10D . . 107.5 ?
N3D C11D C22D . . 110.1(2) ?
N3D C11D C10D . . 113.1(2) ?
C22D C11D C10D . . 115.6(2) ?
N3D C11D H11D . . 105.7 ?
C22D C11D H11D . . 105.7 ?
C10D C11D H11D . . 105.7 ?
N5D C12D N4D . . 110.7(2) ?
N5D C12D S1D . . 124.9(2) ?
N4D C12D S1D . . 124.2(2) ?
N6D C13D N4D . . 109.9(2) ?
N6D C13D C14D . . 125.6(3) ?
N4D C13D C14D . . 124.4(3) ?
N7D C14D C13D . . 112.0(2) ?
N7D C14D H14G . . 109.2 ?
C13D C14D H14G . . 109.2 ?
N7D C14D H14H . . 109.2 ?
C13D C14D H14H . . 109.2 ?
H14G C14D H14H . . 107.9 ?
O4D C15D N7D . . 121.8(3) ?
O4D C15D C16D . . 121.1(3) ?
N7D C15D C16D . . 117.1(2) ?
C17D C16D C21X . . 121.5(5) ?
C17D C16D C21D . . 113.3(5) ?
C21X C16D C21D . . 29.4(4) ?
C17D C16D C15D . . 124.2(3) ?
C21X C16D C15D . . 111.7(5) ?
C21D C16D C15D . . 121.3(4) ?
C16D C17D C18D . . 121.0(3) ?
C16D C17D H17D . . 119.5 ?
C18D C17D H17D . . 119.5 ?
C19D C18D C17D . . 124.0(6) ?
C19D C18D C19X . . 28.6(4) ?
C17D C18D C19X . . 115.3(5) ?
C19D C18D H18D . . 118.0 ?
C17D C18D H18D . . 118.0 ?
C19X C18D H18D . . 118.6 ?
C18D C19D C20D . . 116.5(9) ?
C18D C19D H19D . . 121.8 ?
C20D C19D H19D . . 121.8 ?
C19D C20D C21D . . 120.3(8) ?
C19D C20D H20D . . 119.9 ?
C21D C20D H20D . . 119.9 ?
C20D C21D C16D . . 123.0(7) ?
C20D C21D H21D . . 118.5 ?
C16D C21D H21D . . 118.5 ?
C20X C19X C18D . . 122.2(8) ?
C20X C19X H19E . . 118.9 ?
C18D C19X H19E . . 118.9 ?
C19X C20X C21X . . 120.8(8) ?
C19X C20X H20E . . 119.6 ?
C21X C20X H20E . . 119.6 ?
C20X C21X C16D . . 117.0(7) ?
C20X C21X H21E . . 121.5 ?
C16D C21X H21E . . 121.5 ?
C23D C22D C27D . . 118.2(3) ?
C23D C22D C11D . . 124.9(3) ?
C27D C22D C11D . . 116.8(3) ?
C22D C23D C24D . . 120.5(3) ?
C22D C23D H23D . . 119.7 ?
C24D C23D H23D . . 119.7 ?
C25D C24D C23D . . 119.6(3) ?
C25D C24D H24D . . 120.2 ?
C23D C24D H24D . . 120.2 ?
C26D C25D C24D . . 120.4(3) ?
C26D C25D H25D . . 119.8 ?
C24D C25D H25D . . 119.8 ?
C25D C26D C27D . . 119.9(3) ?
C25D C26D H26D . . 120.0 ?
C27D C26D H26D . . 120.0 ?
C26D C27D C22D . . 121.3(3) ?
C26D C27D H27D . . 119.4 ?
C22D C27D H27D . . 119.4 ?
H1W1 O1W H2W1 . . 125.3 ?
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
S1A C12A . 1.746(3) ?
S1A C10A . 1.852(3) ?
O1A N3A . 1.359(3) ?
O1A C7A . 1.415(3) ?
O2A C7A . 1.211(4) ?
O3A C9A . 1.216(3) ?
O4A C15A . 1.230(3) ?
N1A N3A . 1.305(4) ?
N1A C8A . 1.364(4) ?
N1A C6A . 1.443(4) ?
N2A N4A . 1.412(3) ?
N2A C11A . 1.474(4) ?
N2A H2NA . 0.78(3) ?
N4A C12A . 1.354(3) ?
N4A C13A . 1.361(3) ?
N5A C12A . 1.309(3) ?
N5A N6A . 1.394(3) ?
N6A C13A . 1.302(3) ?
N7A C15A . 1.336(4) ?
N7A C14A . 1.454(4) ?
N7A H1NA . 0.94(4) ?
C1A C6A . 1.378(10) ?
C1A C2A . 1.391(12) ?
C1A H1AA . 0.9300 ?
C2A C3A . 1.364(19) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.482(19) ?
C3A H3AA . 0.9300 ?
C1X C2X . 1.391(12) ?
C1X C6A . 1.431(11) ?
C1X H1XA . 0.9300 ?
C2X C3X . 1.356(19) ?
C2X H2XA . 0.9300 ?
C3X C4A . 1.325(18) ?
C3X H3XA . 0.9300 ?
C4A C5A . 1.379(5) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.371(5) ?
C5A H5AA . 0.9300 ?
C7A C8A . 1.409(4) ?
C8A C9A . 1.463(4) ?
C9A C10A . 1.528(4) ?
C10A C11A . 1.537(4) ?
C10A H10A . 0.9800 ?
C11A C22A . 1.522(4) ?
C11A H11A . 0.9800 ?
C13A C14A . 1.491(4) ?
C14A H14A . 0.9700 ?
C14A H14B . 0.9700 ?
C15A C16A . 1.501(4) ?
C16A C17A . 1.389(4) ?
C16A C21A . 1.393(4) ?
C17A C18A . 1.384(4) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.388(4) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.381(4) ?
C19A H19A . 0.9300 ?
C20A C21A . 1.378(4) ?
C20A H20A . 0.9300 ?
C21A H21A . 0.9300 ?
C22A C27A . 1.386(4) ?
C22A C23A . 1.389(4) ?
C23A C24A . 1.384(4) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.385(4) ?
C24A H24A . 0.9300 ?
C25A C26A . 1.373(4) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.387(4) ?
C26A H26A . 0.9300 ?
C27A H27A . 0.9300 ?
S1B C12B . 1.737(3) ?
S1B C10B . 1.855(3) ?
O1B N2B . 1.370(3) ?
O1B C7B . 1.419(3) ?
O2B C7B . 1.208(4) ?
O3B C9B . 1.215(3) ?
O4B C15B . 1.233(3) ?
N1B N2B . 1.301(3) ?
N1B C8B . 1.364(4) ?
N1B C6B . 1.451(4) ?
N3B N4B . 1.403(3) ?
N3B C11B . 1.491(4) ?
N3B H2NB . 0.88(3) ?
N4B C12B . 1.358(3) ?
N4B C13B . 1.363(3) ?
N5B C12B . 1.302(4) ?
N5B N6B . 1.410(4) ?
N6B C13B . 1.298(4) ?
N7B C15B . 1.346(4) ?
N7B C14B . 1.456(4) ?
N7B H1NB . 0.86(3) ?
C1B C2B . 1.379(4) ?
C1B C6B . 1.379(4) ?
C1B H1BA . 0.9300 ?
C2B C3B . 1.381(5) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.383(5) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.384(5) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.366(4) ?
C5B H5BA . 0.9300 ?
C7B C8B . 1.413(4) ?
C8B C9B . 1.449(4) ?
C9B C10B . 1.526(4) ?
C10B C11B . 1.535(4) ?
C10B H10B . 0.9800 ?
C11B C22B . 1.520(4) ?
C11B H11B . 0.9800 ?
C13B C14B . 1.480(4) ?
C14B H14C . 0.9700 ?
C14B H14D . 0.9700 ?
C15B C16B . 1.492(4) ?
C16B C17B . 1.384(4) ?
C16B C21B . 1.393(4) ?
C17B C18B . 1.383(4) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.375(5) ?
C18B H18B . 0.9300 ?
C19B C20B . 1.372(5) ?
C19B H19B . 0.9300 ?
C20B C21B . 1.382(5) ?
C20B H20B . 0.9300 ?
C21B H21B . 0.9300 ?
C22B C27B . 1.385(4) ?
C22B C23B . 1.387(4) ?
C23B C24B . 1.380(4) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.382(4) ?
C24B H24B . 0.9300 ?
C25B C26B . 1.372(4) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.382(4) ?
C26B H26B . 0.9300 ?
C27B H27B . 0.9300 ?
S1C C12C . 1.740(3) ?
S1C C10C . 1.837(3) ?
O1C N2C . 1.376(4) ?
O1C C7C . 1.412(4) ?
O2C C7C . 1.208(4) ?
O3C C9C . 1.224(3) ?
O4C C15C . 1.226(3) ?
N1C N2C . 1.295(4) ?
N1C C8C . 1.361(4) ?
N1C C6C . 1.454(4) ?
N3C N4C . 1.415(3) ?
N3C C11C . 1.476(3) ?
N3C H2NC . 0.91(3) ?
N4C C12C . 1.357(4) ?
N4C C13C . 1.359(3) ?
N5C C12C . 1.312(4) ?
N5C N6C . 1.408(4) ?
N6C C13C . 1.314(4) ?
N7C C15C . 1.343(4) ?
N7C C14C . 1.453(4) ?
N7C H1NC . 0.80(3) ?
C1C C6C . 1.372(5) ?
C1C C2C . 1.378(5) ?
C1C H1CA . 0.9300 ?
C2C C3C . 1.377(5) ?
C2C H2CA . 0.9300 ?
C3C C4C . 1.382(5) ?
C3C H3CA . 0.9300 ?
C4C C5C . 1.384(5) ?
C4C H4CA . 0.9300 ?
C5C C6C . 1.372(4) ?
C5C H5CA . 0.9300 ?
C7C C8C . 1.408(5) ?
C8C C9C . 1.453(4) ?
C9C C10C . 1.521(4) ?
C10C C11C . 1.535(4) ?
C10C H10C . 0.9800 ?
C11C C22C . 1.514(4) ?
C11C H11C . 0.9800 ?
C13C C14C . 1.480(4) ?
C14C H14E . 0.9700 ?
C14C H14F . 0.9700 ?
C15C C16C . 1.495(4) ?
C16C C21C . 1.383(4) ?
C16C C17C . 1.397(4) ?
C17C C18C . 1.381(4) ?
C17C H17C . 0.9300 ?
C18C C19C . 1.375(5) ?
C18C H18C . 0.9300 ?
C19C C20C . 1.380(5) ?
C19C H19C . 0.9300 ?
C20C C21C . 1.371(4) ?
C20C H20C . 0.9300 ?
C21C H21C . 0.9300 ?
C22C C27C . 1.384(4) ?
C22C C23C . 1.394(4) ?
C23C C24C . 1.396(4) ?
C23C H23C . 0.9300 ?
C24C C25C . 1.379(5) ?
C24C H24C . 0.9300 ?
C25C C26C . 1.377(5) ?
C25C H25C . 0.9300 ?
C26C C27C . 1.384(4) ?
C26C H26C . 0.9300 ?
C27C H27C . 0.9300 ?
S1D C12D . 1.743(3) ?
S1D C10D . 1.839(3) ?
O1D N2D . 1.365(4) ?
O1D C7D . 1.411(4) ?
O2D C7D . 1.208(4) ?
O3D C9D . 1.222(3) ?
O4D C15D . 1.230(3) ?
N1D N2D . 1.305(3) ?
N1D C8D . 1.353(4) ?
N1D C6D . 1.449(4) ?
N3D N4D . 1.417(3) ?
N3D C11D . 1.481(4) ?
N3D H2ND . 0.95(4) ?
N4D C13D . 1.346(4) ?
N4D C12D . 1.361(3) ?
N5D C12D . 1.306(4) ?
N5D N6D . 1.408(3) ?
N6D C13D . 1.317(4) ?
N7D C15D . 1.339(4) ?
N7D C14D . 1.455(4) ?
N7D H1ND . 0.89(3) ?
C1D C6D . 1.366(4) ?
C1D C2D . 1.379(5) ?
C1D H1DA . 0.9300 ?
C2D C3D . 1.386(5) ?
C2D H2DA . 0.9300 ?
C3D C4D . 1.385(5) ?
C3D H3DA . 0.9300 ?
C4D C5D . 1.372(4) ?
C4D H4DA . 0.9300 ?
C5D C6D . 1.391(4) ?
C5D H5DA . 0.9300 ?
C7D C8D . 1.412(4) ?
C8D C9D . 1.452(4) ?
C9D C10D . 1.526(4) ?
C10D C11D . 1.537(4) ?
C10D H10D . 0.9800 ?
C11D C22D . 1.513(4) ?
C11D H11D . 0.9800 ?
C13D C14D . 1.485(4) ?
C14D H14G . 0.9700 ?
C14D H14H . 0.9700 ?
C15D C16D . 1.481(4) ?
C16D C17D . 1.381(4) ?
C16D C21X . 1.415(9) ?
C16D C21D . 1.419(10) ?
C17D C18D . 1.382(4) ?
C17D H17D . 0.9300 ?
C18D C19D . 1.330(11) ?
C18D C19X . 1.460(13) ?
C18D H18D . 0.9300 ?
C19D C20D . 1.381(14) ?
C19D H19D . 0.9300 ?
C20D C21D . 1.391(12) ?
C20D H20D . 0.9300 ?
C21D H21D . 0.9300 ?
C19X C20X . 1.368(13) ?
C19X H19E . 0.9300 ?
C20X C21X . 1.392(12) ?
C20X H20E . 0.9300 ?
C21X H21E . 0.9300 ?
C22D C23D . 1.380(4) ?
C22D C27D . 1.395(4) ?
C23D C24D . 1.396(4) ?
C23D H23D . 0.9300 ?
C24D C25D . 1.377(5) ?
C24D H24D . 0.9300 ?
C25D C26D . 1.368(5) ?
C25D H25D . 0.9300 ?
C26D C27D . 1.370(4) ?
C26D H26D . 0.9300 ?
C27D H27D . 0.9300 ?
O1W H1W1 . 0.8515 ?
O1W H2W1 . 0.8514 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H2W1 O2C . 0.85 1.92 2.772(4) 175 yes
O1W H1W1 N6B . 0.85 2.10 2.944(4) 174 yes
N7A H1NA N5B 1_655 0.94(5) 2.15(5) 3.017(4) 153(4) yes
N7A H1NA N6B 1_655 0.94(5) 2.19(6) 3.016(4) 146(3) yes
N2A H2NA O3A . 0.78(3) 2.35(3) 2.912(3) 130(3) yes
N7B H1NB N6A 1_455 0.86(4) 2.16(4) 2.964(4) 155(3) yes
N3B H2NB O3B . 0.88(3) 2.25(3) 2.865(3) 127(3) yes
N7C H1NC N6D 2_665 0.80(3) 2.21(3) 2.990(4) 165(3) yes
N3C H2NC O3C . 0.91(3) 2.21(3) 2.895(3) 132(3) yes
N7D H1ND N6C 2_665 0.89(3) 2.25(3) 3.082(4) 157(3) yes
N3D H2ND O3D . 0.94(3) 2.07(3) 2.841(3) 138(3) yes
C1A H1XA O2B 1_655 1.16 2.43 3.471(10) 148 yes
C5A H5AA O4A 2_756 0.93 2.45 3.294(4) 151 yes
C1B H1BA O4B 2_566 0.93 2.40 3.278(4) 158 yes
C11A H11A O4A 2_756 0.98 2.60 3.291(4) 128 yes
C5B H5BA O2A 1_455 0.93 2.51 3.405(4) 162 yes
C19D H19D O2B 1_554 0.93 2.41 3.289(11) 157 yes
C5D H5DA O4D 2_665 0.93 2.47 3.328(4) 154 yes
C23A H23A O3A 2_756 0.93 2.59 3.318(4) 136 yes
C23B H23B O3B 2_566 0.93 2.41 3.240(4) 149 yes
C27C H27C O3C 2_655 0.93 2.52 3.359(4) 150 yes
C27D H27D O3D 2_665 0.93 2.42 3.258(4) 149 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8A N1A N3A O1A . . . . -0.7(3) ?
C6A N1A N3A O1A . . . . -176.5(2) ?
C7A O1A N3A N1A . . . . 1.1(3) ?
C11A N2A N4A C12A . . . . 37.1(4) ?
C11A N2A N4A C13A . . . . -136.8(3) ?
C12A N5A N6A C13A . . . . 1.1(3) ?
C6A C1A C2A C3A . . . . -4.8(12) ?
C1A C2A C3A C4A . . . . -2.1(17) ?
C6A C1X C2X C3X . . . . 6.0(19) ?
C1X C2X C3X C4A . . . . -0.7(18) ?
C2X C3X C4A C5A . . . . 4.6(15) ?
C2X C3X C4A C3A . . . . -60(3) ?
C2A C3A C4A C3X . . . . 127(4) ?
C2A C3A C4A C5A . . . . 0.3(14) ?
C3X C4A C5A C6A . . . . -13.8(10) ?
C3A C4A C5A C6A . . . . 8.6(7) ?
C4A C5A C6A C1A . . . . -18.0(8) ?
C4A C5A C6A C1X . . . . 17.2(9) ?
C4A C5A C6A N1A . . . . -176.2(3) ?
C2A C1A C6A C5A . . . . 15.4(9) ?
C2A C1A C6A C1X . . . . -60.5(12) ?
C2A C1A C6A N1A . . . . 175.1(5) ?
C2X C1X C6A C5A . . . . -14.1(14) ?
C2X C1X C6A C1A . . . . 108.7(19) ?
C2X C1X C6A N1A . . . . -179.7(8) ?
N3A N1A C6A C5A . . . . 108.2(3) ?
C8A N1A C6A C5A . . . . -66.7(4) ?
N3A N1A C6A C1A . . . . -53.5(5) ?
C8A N1A C6A C1A . . . . 131.6(5) ?
N3A N1A C6A C1X . . . . -86.8(10) ?
C8A N1A C6A C1X . . . . 98.2(10) ?
N3A O1A C7A O2A . . . . 179.9(2) ?
N3A O1A C7A C8A . . . . -1.0(3) ?
N3A N1A C8A C7A . . . . 0.1(3) ?
C6A N1A C8A C7A . . . . 175.1(3) ?
N3A N1A C8A C9A . . . . -177.8(3) ?
C6A N1A C8A C9A . . . . -2.8(5) ?
O2A C7A C8A N1A . . . . 179.5(3) ?
O1A C7A C8A N1A . . . . 0.6(3) ?
O2A C7A C8A C9A . . . . -2.7(6) ?
O1A C7A C8A C9A . . . . 178.4(3) ?
N1A C8A C9A O3A . . . . -13.6(4) ?
C7A C8A C9A O3A . . . . 169.0(3) ?
N1A C8A C9A C10A . . . . 167.3(3) ?
C7A C8A C9A C10A . . . . -10.2(4) ?
O3A C9A C10A C11A . . . . 28.4(3) ?
C8A C9A C10A C11A . . . . -152.5(2) ?
O3A C9A C10A S1A . . . . -98.4(3) ?
C8A C9A C10A S1A . . . . 80.8(2) ?
C12A S1A C10A C9A . . . . 107.6(2) ?
C12A S1A C10A C11A . . . . -17.2(2) ?
N4A N2A C11A C22A . . . . 67.7(3) ?
N4A N2A C11A C10A . . . . -63.0(3) ?
C9A C10A C11A N2A . . . . -68.3(3) ?
S1A C10A C11A N2A . . . . 54.3(3) ?
C9A C10A C11A C22A . . . . 164.0(2) ?
S1A C10A C11A C22A . . . . -73.4(3) ?
N6A N5A C12A N4A . . . . 0.3(3) ?
N6A N5A C12A S1A . . . . -174.8(2) ?
C13A N4A C12A N5A . . . . -1.6(3) ?
N2A N4A C12A N5A . . . . -176.4(2) ?
C13A N4A C12A S1A . . . . 173.5(2) ?
N2A N4A C12A S1A . . . . -1.3(4) ?
C10A S1A C12A N5A . . . . 166.2(2) ?
C10A S1A C12A N4A . . . . -8.2(3) ?
N5A N6A C13A N4A . . . . -2.1(3) ?
N5A N6A C13A C14A . . . . 175.1(3) ?
C12A N4A C13A N6A . . . . 2.3(3) ?
N2A N4A C13A N6A . . . . 177.3(2) ?
C12A N4A C13A C14A . . . . -175.0(3) ?
N2A N4A C13A C14A . . . . -0.1(4) ?
C15A N7A C14A C13A . . . . 147.6(3) ?
N6A C13A C14A N7A . . . . 119.2(3) ?
N4A C13A C14A N7A . . . . -63.9(4) ?
C14A N7A C15A O4A . . . . -3.0(4) ?
C14A N7A C15A C16A . . . . 176.7(2) ?
O4A C15A C16A C17A . . . . -158.2(3) ?
N7A C15A C16A C17A . . . . 22.1(4) ?
O4A C15A C16A C21A . . . . 20.1(4) ?
N7A C15A C16A C21A . . . . -159.5(3) ?
C21A C16A C17A C18A . . . . 0.6(4) ?
C15A C16A C17A C18A . . . . 178.9(3) ?
C16A C17A C18A C19A . . . . 0.7(4) ?
C17A C18A C19A C20A . . . . -0.5(5) ?
C18A C19A C20A C21A . . . . -0.9(5) ?
C19A C20A C21A C16A . . . . 2.2(4) ?
C17A C16A C21A C20A . . . . -2.0(4) ?
C15A C16A C21A C20A . . . . 179.5(2) ?
N2A C11A C22A C27A . . . . -129.5(3) ?
C10A C11A C22A C27A . . . . 0.4(4) ?
N2A C11A C22A C23A . . . . 52.1(3) ?
C10A C11A C22A C23A . . . . -178.0(2) ?
C27A C22A C23A C24A . . . . -1.5(4) ?
C11A C22A C23A C24A . . . . 177.0(2) ?
C22A C23A C24A C25A . . . . 0.6(4) ?
C23A C24A C25A C26A . . . . 0.7(4) ?
C24A C25A C26A C27A . . . . -1.0(4) ?
C23A C22A C27A C26A . . . . 1.1(4) ?
C11A C22A C27A C26A . . . . -177.3(2) ?
C25A C26A C27A C22A . . . . 0.2(4) ?
C8B N1B N2B O1B . . . . -0.8(3) ?
C6B N1B N2B O1B . . . . -174.5(2) ?
C7B O1B N2B N1B . . . . 2.1(3) ?
C11B N3B N4B C12B . . . . 37.3(3) ?
C11B N3B N4B C13B . . . . -132.2(3) ?
C12B N5B N6B C13B . . . . 1.5(3) ?
C6B C1B C2B C3B . . . . 0.4(4) ?
C1B C2B C3B C4B . . . . -1.4(5) ?
C2B C3B C4B C5B . . . . 2.2(6) ?
C3B C4B C5B C6B . . . . -1.9(5) ?
C4B C5B C6B C1B . . . . 0.9(5) ?
C4B C5B C6B N1B . . . . 174.2(3) ?
C2B C1B C6B C5B . . . . -0.1(4) ?
C2B C1B C6B N1B . . . . -173.5(2) ?
N2B N1B C6B C5B . . . . -60.3(4) ?
C8B N1B C6B C5B . . . . 127.1(3) ?
N2B N1B C6B C1B . . . . 113.4(3) ?
C8B N1B C6B C1B . . . . -59.2(4) ?
N2B O1B C7B O2B . . . . 178.6(3) ?
N2B O1B C7B C8B . . . . -2.6(3) ?
N2B N1B C8B C7B . . . . -0.8(3) ?
C6B N1B C8B C7B . . . . 172.0(3) ?
N2B N1B C8B C9B . . . . 176.1(3) ?
C6B N1B C8B C9B . . . . -11.2(4) ?
O2B C7B C8B N1B . . . . -179.4(3) ?
O1B C7B C8B N1B . . . . 2.0(3) ?
O2B C7B C8B C9B . . . . 3.9(6) ?
O1B C7B C8B C9B . . . . -174.7(3) ?
N1B C8B C9B O3B . . . . -11.3(4) ?
C7B C8B C9B O3B . . . . 164.8(3) ?
N1B C8B C9B C10B . . . . 170.1(2) ?
C7B C8B C9B C10B . . . . -13.7(4) ?
O3B C9B C10B C11B . . . . 22.9(4) ?
C8B C9B C10B C11B . . . . -158.5(2) ?
O3B C9B C10B S1B . . . . -102.7(3) ?
C8B C9B C10B S1B . . . . 75.9(3) ?
C12B S1B C10B C9B . . . . 111.58(19) ?
C12B S1B C10B C11B . . . . -12.4(2) ?
N4B N3B C11B C22B . . . . 61.3(3) ?
N4B N3B C11B C10B . . . . -67.6(3) ?
C9B C10B C11B N3B . . . . -67.5(3) ?
S1B C10B C11B N3B . . . . 54.9(3) ?
C9B C10B C11B C22B . . . . 166.9(2) ?
S1B C10B C11B C22B . . . . -70.7(3) ?
N6B N5B C12B N4B . . . . -0.6(3) ?
N6B N5B C12B S1B . . . . -178.3(2) ?
C13B N4B C12B N5B . . . . -0.5(3) ?
N3B N4B C12B N5B . . . . -171.7(2) ?
C13B N4B C12B S1B . . . . 177.3(2) ?
N3B N4B C12B S1B . . . . 6.0(4) ?
C10B S1B C12B N5B . . . . 160.1(2) ?
C10B S1B C12B N4B . . . . -17.3(3) ?
N5B N6B C13B N4B . . . . -1.8(3) ?
N5B N6B C13B C14B . . . . -179.0(3) ?
C12B N4B C13B N6B . . . . 1.4(3) ?
N3B N4B C13B N6B . . . . 172.8(2) ?
C12B N4B C13B C14B . . . . 178.7(3) ?
N3B N4B C13B C14B . . . . -9.9(4) ?
C15B N7B C14B C13B . . . . 155.4(3) ?
N6B C13B C14B N7B . . . . 112.6(3) ?
N4B C13B C14B N7B . . . . -64.2(4) ?
C14B N7B C15B O4B . . . . 1.8(4) ?
C14B N7B C15B C16B . . . . -176.7(2) ?
O4B C15B C16B C17B . . . . -153.5(3) ?
N7B C15B C16B C17B . . . . 25.1(4) ?
O4B C15B C16B C21B . . . . 22.7(4) ?
N7B C15B C16B C21B . . . . -158.8(3) ?
C21B C16B C17B C18B . . . . -0.4(4) ?
C15B C16B C17B C18B . . . . 175.7(3) ?
C16B C17B C18B C19B . . . . 0.7(5) ?
C17B C18B C19B C20B . . . . -0.3(5) ?
C18B C19B C20B C21B . . . . -0.5(6) ?
C19B C20B C21B C16B . . . . 0.9(5) ?
C17B C16B C21B C20B . . . . -0.5(5) ?
C15B C16B C21B C20B . . . . -176.7(3) ?
N3B C11B C22B C27B . . . . -130.5(3) ?
C10B C11B C22B C27B . . . . -3.0(4) ?
N3B C11B C22B C23B . . . . 48.9(3) ?
C10B C11B C22B C23B . . . . 176.5(2) ?
C27B C22B C23B C24B . . . . -0.5(4) ?
C11B C22B C23B C24B . . . . -179.9(3) ?
C22B C23B C24B C25B . . . . -0.2(4) ?
C23B C24B C25B C26B . . . . 0.4(5) ?
C24B C25B C26B C27B . . . . 0.1(5) ?
C25B C26B C27B C22B . . . . -0.8(5) ?
C23B C22B C27B C26B . . . . 0.9(4) ?
C11B C22B C27B C26B . . . . -179.6(3) ?
C8C N1C N2C O1C . . . . 0.8(3) ?
C6C N1C N2C O1C . . . . 178.5(2) ?
C7C O1C N2C N1C . . . . -0.8(3) ?
C11C N3C N4C C12C . . . . -39.7(3) ?
C11C N3C N4C C13C . . . . 148.7(2) ?
C12C N5C N6C C13C . . . . -0.3(3) ?
C6C C1C C2C C3C . . . . 1.0(5) ?
C1C C2C C3C C4C . . . . -0.5(5) ?
C2C C3C C4C C5C . . . . -0.6(5) ?
C3C C4C C5C C6C . . . . 1.1(5) ?
C2C C1C C6C C5C . . . . -0.4(5) ?
C2C C1C C6C N1C . . . . 179.0(3) ?
C4C C5C C6C C1C . . . . -0.6(5) ?
C4C C5C C6C N1C . . . . 180.0(3) ?
N2C N1C C6C C1C . . . . -69.2(4) ?
C8C N1C C6C C1C . . . . 108.0(3) ?
N2C N1C C6C C5C . . . . 110.2(3) ?
C8C N1C C6C C5C . . . . -72.6(4) ?
N2C O1C C7C O2C . . . . 179.6(3) ?
N2C O1C C7C C8C . . . . 0.4(3) ?
N2C N1C C8C C7C . . . . -0.6(3) ?
C6C N1C C8C C7C . . . . -177.8(3) ?
N2C N1C C8C C9C . . . . 164.8(3) ?
C6C N1C C8C C9C . . . . -12.5(5) ?
O2C C7C C8C N1C . . . . -178.9(3) ?
O1C C7C C8C N1C . . . . 0.1(3) ?
O2C C7C C8C C9C . . . . 16.3(6) ?
O1C C7C C8C C9C . . . . -164.7(3) ?
N1C C8C C9C O3C . . . . 17.4(4) ?
C7C C8C C9C O3C . . . . 179.5(3) ?
N1C C8C C9C C10C . . . . -160.6(3) ?
C7C C8C C9C C10C . . . . 1.4(4) ?
O3C C9C C10C C11C . . . . -28.2(3) ?
C8C C9C C10C C11C . . . . 149.9(2) ?
O3C C9C C10C S1C . . . . 100.0(3) ?
C8C C9C C10C S1C . . . . -81.9(3) ?
C12C S1C C10C C9C . . . . -99.4(2) ?
C12C S1C C10C C11C . . . . 27.0(2) ?
N4C N3C C11C C22C . . . . -72.8(3) ?
N4C N3C C11C C10C . . . . 59.2(3) ?
C9C C10C C11C N3C . . . . 68.1(3) ?
S1C C10C C11C N3C . . . . -56.3(3) ?
C9C C10C C11C C22C . . . . -162.2(2) ?
S1C C10C C11C C22C . . . . 73.4(3) ?
N6C N5C C12C N4C . . . . 0.0(3) ?
N6C N5C C12C S1C . . . . 172.69(19) ?
C13C N4C C12C N5C . . . . 0.4(3) ?
N3C N4C C12C N5C . . . . -172.4(2) ?
C13C N4C C12C S1C . . . . -172.4(2) ?
N3C N4C C12C S1C . . . . 14.8(4) ?
C10C S1C C12C N5C . . . . -178.7(2) ?
C10C S1C C12C N4C . . . . -6.9(3) ?
N5C N6C C13C N4C . . . . 0.6(3) ?
N5C N6C C13C C14C . . . . -176.8(3) ?
C12C N4C C13C N6C . . . . -0.6(3) ?
N3C N4C C13C N6C . . . . 172.6(2) ?
C12C N4C C13C C14C . . . . 176.8(2) ?
N3C N4C C13C C14C . . . . -10.0(4) ?
C15C N7C C14C C13C . . . . -156.7(3) ?
N6C C13C C14C N7C . . . . -107.1(3) ?
N4C C13C C14C N7C . . . . 75.9(3) ?
C14C N7C C15C O4C . . . . 5.8(4) ?
C14C N7C C15C C16C . . . . -174.1(2) ?
O4C C15C C16C C21C . . . . -23.4(4) ?
N7C C15C C16C C21C . . . . 156.5(3) ?
O4C C15C C16C C17C . . . . 157.9(3) ?
N7C C15C C16C C17C . . . . -22.2(4) ?
C21C C16C C17C C18C . . . . -1.7(4) ?
C15C C16C C17C C18C . . . . 177.0(3) ?
C16C C17C C18C C19C . . . . -0.2(5) ?
C17C C18C C19C C20C . . . . 1.7(5) ?
C18C C19C C20C C21C . . . . -1.3(5) ?
C19C C20C C21C C16C . . . . -0.6(5) ?
C17C C16C C21C C20C . . . . 2.1(4) ?
C15C C16C C21C C20C . . . . -176.7(3) ?
N3C C11C C22C C27C . . . . -53.3(3) ?
C10C C11C C22C C27C . . . . 175.8(2) ?
N3C C11C C22C C23C . . . . 131.0(3) ?
C10C C11C C22C C23C . . . . 0.1(4) ?
C27C C22C C23C C24C . . . . -0.3(4) ?
C11C C22C C23C C24C . . . . 175.3(3) ?
C22C C23C C24C C25C . . . . -0.1(5) ?
C23C C24C C25C C26C . . . . 0.0(5) ?
C24C C25C C26C C27C . . . . 0.6(5) ?
C25C C26C C27C C22C . . . . -1.0(5) ?
C23C C22C C27C C26C . . . . 0.9(4) ?
C11C C22C C27C C26C . . . . -175.0(3) ?
C8D N1D N2D O1D . . . . -1.0(3) ?
C6D N1D N2D O1D . . . . -177.6(2) ?
C7D O1D N2D N1D . . . . 1.2(3) ?
C11D N3D N4D C13D . . . . -146.4(2) ?
C11D N3D N4D C12D . . . . 40.0(3) ?
C12D N5D N6D C13D . . . . 0.7(3) ?
C6D C1D C2D C3D . . . . -1.2(5) ?
C1D C2D C3D C4D . . . . 1.0(5) ?
C2D C3D C4D C5D . . . . 0.5(5) ?
C3D C4D C5D C6D . . . . -1.7(4) ?
C2D C1D C6D C5D . . . . -0.1(5) ?
C2D C1D C6D N1D . . . . 177.5(3) ?
C4D C5D C6D C1D . . . . 1.6(4) ?
C4D C5D C6D N1D . . . . -176.1(3) ?
N2D N1D C6D C1D . . . . -67.2(4) ?
C8D N1D C6D C1D . . . . 116.8(3) ?
N2D N1D C6D C5D . . . . 110.6(3) ?
C8D N1D C6D C5D . . . . -65.4(4) ?
N2D O1D C7D O2D . . . . -179.3(3) ?
N2D O1D C7D C8D . . . . -0.9(3) ?
N2D N1D C8D C7D . . . . 0.5(3) ?
C6D N1D C8D C7D . . . . 176.6(3) ?
N2D N1D C8D C9D . . . . 174.9(3) ?
C6D N1D C8D C9D . . . . -9.1(4) ?
O2D C7D C8D N1D . . . . 178.3(3) ?
O1D C7D C8D N1D . . . . 0.2(3) ?
O2D C7D C8D C9D . . . . 4.4(6) ?
O1D C7D C8D C9D . . . . -173.7(3) ?
N1D C8D C9D O3D . . . . -5.7(4) ?
C7D C8D C9D O3D . . . . 167.3(3) ?
N1D C8D C9D C10D . . . . 176.2(2) ?
C7D C8D C9D C10D . . . . -10.8(4) ?
O3D C9D C10D C11D . . . . 22.8(4) ?
C8D C9D C10D C11D . . . . -159.2(2) ?
O3D C9D C10D S1D . . . . -104.5(3) ?
C8D C9D C10D S1D . . . . 73.5(3) ?
C12D S1D C10D C9D . . . . 100.4(2) ?
C12D S1D C10D C11D . . . . -23.7(2) ?
N4D N3D C11D C22D . . . . 70.3(3) ?
N4D N3D C11D C10D . . . . -60.6(3) ?
C9D C10D C11D N3D . . . . -67.7(3) ?
S1D C10D C11D N3D . . . . 55.2(3) ?
C9D C10D C11D C22D . . . . 164.1(2) ?
S1D C10D C11D C22D . . . . -73.0(3) ?
N6D N5D C12D N4D . . . . -0.1(3) ?
N6D N5D C12D S1D . . . . -174.59(19) ?
C13D N4D C12D N5D . . . . -0.5(3) ?
N3D N4D C12D N5D . . . . 174.1(2) ?
C13D N4D C12D S1D . . . . 174.1(2) ?
N3D N4D C12D S1D . . . . -11.4(4) ?
C10D S1D C12D N5D . . . . 176.0(2) ?
C10D S1D C12D N4D . . . . 2.2(3) ?
N5D N6D C13D N4D . . . . -1.0(3) ?
N5D N6D C13D C14D . . . . 178.2(3) ?
C12D N4D C13D N6D . . . . 0.9(3) ?
N3D N4D C13D N6D . . . . -173.9(2) ?
C12D N4D C13D C14D . . . . -178.3(3) ?
N3D N4D C13D C14D . . . . 7.0(4) ?
C15D N7D C14D C13D . . . . 152.5(3) ?
N6D C13D C14D N7D . . . . 106.9(3) ?
N4D C13D C14D N7D . . . . -74.1(4) ?
C14D N7D C15D O4D . . . . -1.0(4) ?
C14D N7D C15D C16D . . . . 177.7(3) ?
O4D C15D C16D C17D . . . . -159.1(3) ?
N7D C15D C16D C17D . . . . 22.2(4) ?
O4D C15D C16D C21X . . . . 3.0(6) ?
N7D C15D C16D C21X . . . . -175.7(6) ?
O4D C15D C16D C21D . . . . 34.2(8) ?
N7D C15D C16D C21D . . . . -144.5(8) ?
C21X C16D C17D C18D . . . . 17.9(7) ?
C21D C16D C17D C18D . . . . -14.1(8) ?
C15D C16D C17D C18D . . . . 178.3(3) ?
C16D C17D C18D C19D . . . . 17.4(9) ?
C16D C17D C18D C19X . . . . -14.2(8) ?
C17D C18D C19D C20D . . . . -10.5(12) ?
C19X C18D C19D C20D . . . . 70.4(16) ?
C18D C19D C20D C21D . . . . 2.3(14) ?
C19D C20D C21D C16D . . . . -0.8(15) ?
C17D C16D C21D C20D . . . . 6.5(12) ?
C21X C16D C21D C20D . . . . -106.8(17) ?
C15D C16D C21D C20D . . . . 174.5(7) ?
C19D C18D C19X C20X . . . . -108(2) ?
C17D C18D C19X C20X . . . . 6.9(13) ?
C18D C19X C20X C21X . . . . -2.7(16) ?
C19X C20X C21X C16D . . . . 5.3(13) ?
C17D C16D C21X C20X . . . . -12.7(10) ?
C21D C16D C21X C20X . . . . 69.1(12) ?
C15D C16D C21X C20X . . . . -175.3(6) ?
N3D C11D C22D C23D . . . . -126.5(3) ?
C10D C11D C22D C23D . . . . 3.2(4) ?
N3D C11D C22D C27D . . . . 56.1(3) ?
C10D C11D C22D C27D . . . . -174.3(2) ?
C27D C22D C23D C24D . . . . 0.5(5) ?
C11D C22D C23D C24D . . . . -176.9(3) ?
C22D C23D C24D C25D . . . . 0.2(5) ?
C23D C24D C25D C26D . . . . -0.1(5) ?
C24D C25D C26D C27D . . . . -0.8(5) ?
C25D C26D C27D C22D . . . . 1.6(5) ?
C23D C22D C27D C26D . . . . -1.4(4) ?
C11D C22D C27D C26D . . . . 176.2(3) ?
