#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/58/7205807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7205807
loop_
_publ_author_name
'Singh, Udai P.'
'Kashyap, Sujata'
'Singh, Hari Ji'
'Butcher, Ray J.'
_publ_section_title
;
 Anion directed supramolecular architecture of pyrazole based ionic
 salts
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4110
_journal_paper_doi               10.1039/c0ce00820f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
;
8(C15 H13 N2), 4(H O4 S), 2(O4 S), 3(H2 O)
;
_chemical_formula_sum            'C120 H114 N16 O27 S6'
_chemical_formula_weight         2404.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.689(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7258(7)
_cell_length_b                   20.1708(8)
_cell_length_c                   20.1033(7)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.05
_cell_volume                     5776.1(4)
_computing_cell_refinement       'Bruker kappa Apex'
_computing_data_collection       'Bruker kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XSHELL (Sheldrick, 2008)'
_computing_publication_material  'Bruker XSHELL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107003
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1545
_refine_ls_number_reflns         27489
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0588
_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)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                17694
_reflns_number_total             27489
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0ce00820f.txt
_cod_data_source_block           ups898
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7205807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.26394(6) 0.07824(5) 0.29291(4) 0.01818(19) Uani 1 1 d . . .
O1A O 0.22835(16) 0.12083(11) 0.34137(11) 0.0214(6) Uani 1 1 d . . .
O2A O 0.19772(17) 0.02323(12) 0.26936(14) 0.0335(7) Uani 1 1 d . . .
O3A O 0.35590(16) 0.05127(13) 0.32829(11) 0.0257(6) Uani 1 1 d . . .
O4A O 0.26988(17) 0.11921(12) 0.23423(11) 0.0223(6) Uani 1 1 d . . .
S1B S 0.60647(6) 0.07429(5) 0.77410(4) 0.01752(19) Uani 1 1 d . . .
O1B O 0.56066(16) 0.02825(11) 0.81314(11) 0.0187(5) Uani 1 1 d . . .
O2B O 0.53446(16) 0.12031(12) 0.73449(11) 0.0197(6) Uani 1 1 d . . .
O3B O 0.64328(16) 0.03426(12) 0.72461(11) 0.0217(6) Uani 1 1 d . . .
O4B O 0.68173(16) 0.11130(12) 0.82084(11) 0.0219(6) Uani 1 1 d . . .
S1C S 0.88409(6) 0.04928(5) 0.74932(4) 0.0192(2) Uani 1 1 d . . .
O1C O 0.79075(16) 0.06535(15) 0.69763(11) 0.0298(7) Uani 1 1 d . . .
H1C H 0.7460 0.0539 0.7140 0.045 Uiso 1 1 calc R . .
O2C O 0.86924(17) -0.00434(12) 0.79298(12) 0.0240(6) Uani 1 1 d . . .
O3C O 0.91545(17) 0.10822(12) 0.78977(12) 0.0255(6) Uani 1 1 d . . .
O4C O 0.94626(16) 0.03108(14) 0.70671(12) 0.0302(7) Uani 1 1 d . . .
S1D S 0.97534(6) 0.05779(4) 0.26631(4) 0.0194(2) Uani 1 1 d . . .
O1D O 1.03379(16) 0.05874(14) 0.21272(11) 0.0266(6) Uani 1 1 d . . .
H1D H 1.0884 0.0452 0.2310 0.040 Uiso 1 1 calc R . .
O2D O 0.87908(16) 0.05686(14) 0.22718(12) 0.0301(7) Uani 1 1 d . . .
O3D O 0.99828(17) 0.11710(12) 0.30894(12) 0.0237(6) Uani 1 1 d . . .
O4D O 1.00300(17) -0.00087(12) 0.30889(11) 0.0233(6) Uani 1 1 d . . .
S1E S 0.17472(6) 0.08116(5) 0.78623(4) 0.0206(2) Uani 1 1 d . . .
O1E O 0.10337(17) 0.08580(15) 0.71433(12) 0.0315(7) Uani 1 1 d . . .
H1E H 0.0521 0.0688 0.7164 0.047 Uiso 1 1 calc R . .
O2E O 0.15014(18) 0.02540(12) 0.82209(12) 0.0281(6) Uani 1 1 d . . .
O3E O 0.16726(18) 0.14336(12) 0.82173(12) 0.0280(6) Uani 1 1 d . . .
O4E O 0.26547(16) 0.07542(14) 0.77050(12) 0.0322(7) Uani 1 1 d . . .
S1F S 0.53329(6) 0.03672(5) 0.24959(4) 0.0224(2) Uani 1 1 d . . .
O1F O 0.48839(18) 0.09496(13) 0.28014(15) 0.0342(7) Uani 1 1 d . . .
H1F H 0.4425 0.0809 0.2937 0.051 Uiso 1 1 calc R . .
O2F O 0.45841(17) -0.00210(13) 0.20533(12) 0.0291(7) Uani 1 1 d . . .
O3F O 0.58488(17) -0.00353(13) 0.30667(12) 0.0294(7) Uani 1 1 d . . .
O4F O 0.59461(17) 0.06897(15) 0.21325(12) 0.0338(7) Uani 1 1 d . . .
O1W O 0.76005(18) 0.11688(14) 0.29460(12) 0.0272(6) Uani 1 1 d D . .
H1W1 H 0.8005(18) 0.103(2) 0.2761(18) 0.041 Uiso 1 1 d D . .
H1W2 H 0.7098(15) 0.106(2) 0.2686(17) 0.041 Uiso 1 1 d D . .
O2W O 0.41710(18) 0.15875(13) 0.81940(13) 0.0261(6) Uani 1 1 d D . .
H2W1 H 0.455(2) 0.151(2) 0.7964(18) 0.039 Uiso 1 1 d D . .
H2W2 H 0.3737(19) 0.1337(17) 0.8061(19) 0.039 Uiso 1 1 d D . .
O3W O 0.38611(17) -0.01163(13) 0.73028(12) 0.0238(6) Uani 1 1 d D . .
H3W1 H 0.4346(15) -0.0020(19) 0.7595(16) 0.036 Uiso 1 1 d D . .
H3W2 H 0.3462(18) 0.0127(17) 0.7371(19) 0.036 Uiso 1 1 d D . .
N1A N 0.32779(19) 0.03449(14) 0.09558(13) 0.0174(6) Uani 1 1 d . . .
H1AA H 0.3694 0.0147 0.1289 0.021 Uiso 1 1 calc R . .
N2A N 0.26608(18) 0.08013(15) 0.10441(13) 0.0186(6) Uani 1 1 d . . .
H2AB H 0.2610 0.0951 0.1444 0.022 Uiso 1 1 calc R . .
C1A C 0.3166(2) 0.02350(18) 0.02809(17) 0.0182(8) Uani 1 1 d . . .
C2A C 0.2439(2) 0.06392(17) -0.00614(16) 0.0175(8) Uani 1 1 d . . .
H2AA H 0.2194 0.0668 -0.0546 0.021 Uiso 1 1 calc R . .
C3A C 0.2130(2) 0.09958(17) 0.04300(17) 0.0185(8) Uani 1 1 d . . .
C4A C 0.1396(2) 0.15039(18) 0.03519(17) 0.0179(8) Uani 1 1 d . . .
C5A C 0.1198(3) 0.18075(19) 0.09167(18) 0.0259(9) Uani 1 1 d . . .
H5AA H 0.1528 0.1677 0.1367 0.031 Uiso 1 1 calc R . .
C6A C 0.0519(3) 0.2301(2) 0.0829(2) 0.0358(11) Uani 1 1 d . . .
H6AA H 0.0386 0.2509 0.1218 0.043 Uiso 1 1 calc R . .
C7A C 0.0036(3) 0.2490(2) 0.0167(2) 0.0344(10) Uani 1 1 d . . .
H7AA H -0.0422 0.2832 0.0103 0.041 Uiso 1 1 calc R . .
C8A C 0.0220(3) 0.2185(2) -0.0386(2) 0.0336(10) Uani 1 1 d . . .
H8AA H -0.0120 0.2309 -0.0836 0.040 Uiso 1 1 calc R . .
C9A C 0.0901(3) 0.1691(2) -0.03030(19) 0.0263(9) Uani 1 1 d . . .
H9AA H 0.1026 0.1483 -0.0695 0.032 Uiso 1 1 calc R . .
C10A C 0.3747(2) -0.02421(17) 0.00201(17) 0.0160(8) Uani 1 1 d . . .
C11A C 0.4433(3) -0.06253(18) 0.04621(19) 0.0246(9) Uani 1 1 d . . .
H11A H 0.4525 -0.0586 0.0946 0.030 Uiso 1 1 calc R . .
C12A C 0.4982(3) -0.10639(19) 0.01979(19) 0.0258(9) Uani 1 1 d . . .
H12A H 0.5444 -0.1326 0.0501 0.031 Uiso 1 1 calc R . .
C13A C 0.4854(3) -0.11183(18) -0.05010(19) 0.0230(9) Uani 1 1 d . . .
H13A H 0.5236 -0.1413 -0.0680 0.028 Uiso 1 1 calc R . .
C14A C 0.4175(3) -0.07471(19) -0.09444(19) 0.0260(9) Uani 1 1 d . . .
H14A H 0.4086 -0.0789 -0.1427 0.031 Uiso 1 1 calc R . .
C15A C 0.3623(3) -0.03141(18) -0.06835(18) 0.0218(8) Uani 1 1 d . . .
H15A H 0.3153 -0.0062 -0.0991 0.026 Uiso 1 1 calc R . .
N1B N 0.57107(19) 0.06318(15) -0.05882(14) 0.0211(7) Uani 1 1 d . . .
H1BA H 0.5814 0.0460 -0.0965 0.025 Uiso 1 1 calc R . .
N2B N 0.5078(2) 0.11046(14) -0.05682(14) 0.0199(7) Uani 1 1 d . . .
H2BB H 0.4707 0.1296 -0.0930 0.024 Uiso 1 1 calc R . .
C1B C 0.6162(2) 0.04607(18) 0.00557(17) 0.0215(8) Uani 1 1 d . . .
C2B C 0.5785(2) 0.08405(19) 0.05003(17) 0.0224(8) Uani 1 1 d . . .
H2BA H 0.5963 0.0826 0.0989 0.027 Uiso 1 1 calc R . .
C3B C 0.5101(3) 0.12421(18) 0.00943(17) 0.0216(8) Uani 1 1 d . . .
C4B C 0.4474(3) 0.17335(18) 0.02798(18) 0.0208(8) Uani 1 1 d . . .
C5B C 0.3889(3) 0.21320(19) -0.0212(2) 0.0269(9) Uani 1 1 d . . .
H5BA H 0.3914 0.2106 -0.0679 0.032 Uiso 1 1 calc R . .
C6B C 0.3273(3) 0.2564(2) -0.0024(2) 0.0290(9) Uani 1 1 d . . .
H6BA H 0.2868 0.2829 -0.0364 0.035 Uiso 1 1 calc R . .
C7B C 0.3239(3) 0.2614(2) 0.0653(2) 0.0332(10) Uani 1 1 d . . .
H7BA H 0.2824 0.2919 0.0783 0.040 Uiso 1 1 calc R . .
C8B C 0.3818(3) 0.2214(2) 0.1140(2) 0.0310(10) Uani 1 1 d . . .
H8BA H 0.3782 0.2233 0.1604 0.037 Uiso 1 1 calc R . .
C9B C 0.4443(3) 0.17902(19) 0.09603(18) 0.0253(9) Uani 1 1 d . . .
H9BA H 0.4858 0.1534 0.1304 0.030 Uiso 1 1 calc R . .
C10B C 0.6917(3) -0.00394(18) 0.01954(18) 0.0228(9) Uani 1 1 d . . .
C11B C 0.7149(3) -0.03853(18) -0.03378(19) 0.0231(9) Uani 1 1 d . . .
H11C H 0.6800 -0.0312 -0.0799 0.028 Uiso 1 1 calc R . .
C12B C 0.7887(3) -0.0837(2) -0.0201(2) 0.0305(10) Uani 1 1 d . . .
H12C H 0.8043 -0.1073 -0.0567 0.037 Uiso 1 1 calc R . .
C13B C 0.8398(3) -0.0941(2) 0.0479(2) 0.0316(10) Uani 1 1 d . . .
H13C H 0.8895 -0.1256 0.0577 0.038 Uiso 1 1 calc R . .
C14B C 0.8185(3) -0.0591(2) 0.1004(2) 0.0346(10) Uani 1 1 d . . .
H14C H 0.8549 -0.0654 0.1462 0.041 Uiso 1 1 calc R . .
C15B C 0.7439(3) -0.0143(2) 0.08694(19) 0.0283(9) Uani 1 1 d . . .
H15C H 0.7287 0.0090 0.1237 0.034 Uiso 1 1 calc R . .
N1C N 0.89568(19) 0.04299(15) -0.07700(13) 0.0197(7) Uani 1 1 d . . .
H1CA H 0.8982 0.0229 -0.1153 0.024 Uiso 1 1 calc R . .
N2C N 0.83359(19) 0.09002(14) -0.07158(14) 0.0194(7) Uani 1 1 d . . .
H2CB H 0.7900 0.1063 -0.1061 0.023 Uiso 1 1 calc R . .
C1C C 0.9533(2) 0.03139(19) -0.01489(17) 0.0205(8) Uani 1 1 d . . .
C2C C 0.9246(2) 0.07176(19) 0.03143(17) 0.0222(8) Uani 1 1 d . . .
H2CA H 0.9519 0.0741 0.0795 0.027 Uiso 1 1 calc R . .
C3C C 0.8480(2) 0.10855(18) -0.00545(17) 0.0192(8) Uani 1 1 d . . .
C4C C 0.7917(3) 0.15825(18) 0.01765(19) 0.0242(9) Uani 1 1 d . . .
C5C C 0.7267(3) 0.19794(19) -0.0284(2) 0.0260(9) Uani 1 1 d . . .
H5CA H 0.7196 0.1932 -0.0765 0.031 Uiso 1 1 calc R . .
C6C C 0.6730(3) 0.2438(2) -0.0047(2) 0.0319(10) Uani 1 1 d . . .
H6CA H 0.6286 0.2700 -0.0364 0.038 Uiso 1 1 calc R . .
C7C C 0.6833(3) 0.2516(2) 0.0643(2) 0.0405(12) Uani 1 1 d . . .
H7CA H 0.6470 0.2839 0.0803 0.049 Uiso 1 1 calc R . .
C8C C 0.7466(3) 0.2125(2) 0.1112(2) 0.0453(13) Uani 1 1 d . . .
H8CA H 0.7527 0.2175 0.1592 0.054 Uiso 1 1 calc R . .
C9C C 0.8003(3) 0.1667(2) 0.08788(19) 0.0338(11) Uani 1 1 d . . .
H9CA H 0.8440 0.1404 0.1200 0.041 Uiso 1 1 calc R . .
C10C C 1.0296(2) -0.01824(18) -0.00475(18) 0.0189(8) Uani 1 1 d . . .
C11C C 1.0564(3) -0.04553(18) -0.05952(19) 0.0230(9) Uani 1 1 d . . .
H11D H 1.0257 -0.0327 -0.1051 0.028 Uiso 1 1 calc R . .
C12C C 1.1289(3) -0.0923(2) -0.0479(2) 0.0288(10) Uani 1 1 d . . .
H12D H 1.1467 -0.1116 -0.0858 0.035 Uiso 1 1 calc R . .
C13C C 1.1745(3) -0.11030(19) 0.0178(2) 0.0290(10) Uani 1 1 d . . .
H13D H 1.2241 -0.1417 0.0255 0.035 Uiso 1 1 calc R . .
C14C C 1.1480(3) -0.0825(2) 0.0731(2) 0.0292(10) Uani 1 1 d . . .
H14D H 1.1798 -0.0947 0.1187 0.035 Uiso 1 1 calc R . .
C15C C 1.0753(3) -0.03685(19) 0.06215(19) 0.0269(9) Uani 1 1 d . . .
H15D H 1.0567 -0.0183 0.1001 0.032 Uiso 1 1 calc R . .
N1D N 0.08524(18) 0.03735(14) 0.43926(13) 0.0167(6) Uani 1 1 d . . .
H1DA H 0.0605 0.0171 0.4001 0.020 Uiso 1 1 calc R . .
N2D N 0.15118(18) 0.08492(14) 0.44866(13) 0.0178(6) Uani 1 1 d . . .
H2DA H 0.1757 0.1012 0.4165 0.021 Uiso 1 1 calc R . .
C1D C 0.0629(2) 0.02555(17) 0.49927(16) 0.0153(7) Uani 1 1 d . . .
C2D C 0.1194(2) 0.06626(17) 0.54789(16) 0.0193(8) Uani 1 1 d . . .
H2DB H 0.1206 0.0681 0.5953 0.023 Uiso 1 1 calc R . .
C3D C 0.1739(2) 0.10383(17) 0.51537(17) 0.0176(8) Uani 1 1 d . . .
C4D C 0.2411(2) 0.15682(18) 0.54230(18) 0.0194(8) Uani 1 1 d . . .
C5D C 0.2804(3) 0.19582(19) 0.49931(19) 0.0253(9) Uani 1 1 d . . .
H5DA H 0.2660 0.1868 0.4514 0.030 Uiso 1 1 calc R . .
C6D C 0.3401(3) 0.2475(2) 0.52641(19) 0.0286(9) Uani 1 1 d . . .
H6DA H 0.3659 0.2744 0.4970 0.034 Uiso 1 1 calc R . .
C7D C 0.3626(3) 0.2600(2) 0.5966(2) 0.0318(10) Uani 1 1 d . . .
H7DA H 0.4034 0.2957 0.6151 0.038 Uiso 1 1 calc R . .
C8D C 0.3259(3) 0.2211(2) 0.6393(2) 0.0310(10) Uani 1 1 d . . .
H8DA H 0.3423 0.2294 0.6874 0.037 Uiso 1 1 calc R . .
C9D C 0.2651(3) 0.16957(18) 0.61253(18) 0.0232(9) Uani 1 1 d . . .
H9DA H 0.2397 0.1429 0.6424 0.028 Uiso 1 1 calc R . .
C10D C -0.0094(2) -0.02288(18) 0.50550(18) 0.0190(8) Uani 1 1 d . . .
C11D C -0.0731(2) -0.04974(18) 0.44840(18) 0.0214(8) Uani 1 1 d . . .
H11E H -0.0704 -0.0372 0.4034 0.026 Uiso 1 1 calc R . .
C12D C -0.1399(3) -0.09425(19) 0.45711(19) 0.0247(9) Uani 1 1 d . . .
H12E H -0.1830 -0.1122 0.4179 0.030 Uiso 1 1 calc R . .
C13D C -0.1451(3) -0.11336(19) 0.5226(2) 0.0273(9) Uani 1 1 d . . .
H13E H -0.1910 -0.1444 0.5284 0.033 Uiso 1 1 calc R . .
C14D C -0.0823(3) -0.0864(2) 0.57873(19) 0.0270(9) Uani 1 1 d . . .
H14E H -0.0859 -0.0986 0.6236 0.032 Uiso 1 1 calc R . .
C15D C -0.0143(3) -0.04190(19) 0.57143(19) 0.0257(9) Uani 1 1 d . . .
H15E H 0.0288 -0.0243 0.6109 0.031 Uiso 1 1 calc R . .
N1E N 0.39889(18) 0.02590(14) 0.60463(13) 0.0175(7) Uani 1 1 d . . .
H1EA H 0.3827 0.0096 0.6406 0.021 Uiso 1 1 calc R . .
N2E N 0.46066(18) 0.07487(15) 0.60605(13) 0.0173(6) Uani 1 1 d . . .
H2EB H 0.4914 0.0960 0.6432 0.021 Uiso 1 1 calc R . .
C1E C 0.3654(2) 0.00562(17) 0.53863(17) 0.0169(8) Uani 1 1 d . . .
C2E C 0.4075(2) 0.04349(17) 0.49840(16) 0.0181(8) Uani 1 1 d . . .
H2EA H 0.3971 0.0408 0.4499 0.022 Uiso 1 1 calc R . .
C3E C 0.4685(2) 0.08671(18) 0.54207(16) 0.0179(8) Uani 1 1 d . . .
C4E C 0.5332(2) 0.13742(17) 0.52741(18) 0.0180(8) Uani 1 1 d . . .
C5E C 0.5868(3) 0.17767(19) 0.5783(2) 0.0258(9) Uani 1 1 d . . .
H5EA H 0.5812 0.1737 0.6242 0.031 Uiso 1 1 calc R . .
C6E C 0.6477(3) 0.2230(2) 0.5634(2) 0.0331(10) Uani 1 1 d . . .
H6EA H 0.6841 0.2503 0.5986 0.040 Uiso 1 1 calc R . .
C7E C 0.6560(3) 0.2287(2) 0.4967(2) 0.0318(10) Uani 1 1 d . . .
H7EA H 0.6986 0.2601 0.4863 0.038 Uiso 1 1 calc R . .
C8E C 0.6037(3) 0.1898(2) 0.4455(2) 0.0276(9) Uani 1 1 d . . .
H8EA H 0.6103 0.1942 0.3999 0.033 Uiso 1 1 calc R . .
C9E C 0.5412(3) 0.14415(19) 0.45975(19) 0.0234(9) Uani 1 1 d . . .
H9EA H 0.5041 0.1176 0.4240 0.028 Uiso 1 1 calc R . .
C10E C 0.2942(2) -0.04734(17) 0.52011(17) 0.0172(8) Uani 1 1 d . . .
C11E C 0.2567(3) -0.07843(18) 0.56902(19) 0.0221(9) Uani 1 1 d . . .
H11F H 0.2778 -0.0664 0.6161 0.027 Uiso 1 1 calc R . .
C12E C 0.1885(3) -0.12698(18) 0.54903(19) 0.0253(9) Uani 1 1 d . . .
H12F H 0.1633 -0.1480 0.5826 0.030 Uiso 1 1 calc R . .
C13E C 0.1572(3) -0.14492(19) 0.4814(2) 0.0279(9) Uani 1 1 d . . .
H13F H 0.1098 -0.1777 0.4682 0.033 Uiso 1 1 calc R . .
C14E C 0.1947(3) -0.11520(19) 0.43257(19) 0.0270(9) Uani 1 1 d . . .
H14F H 0.1738 -0.1284 0.3858 0.032 Uiso 1 1 calc R . .
C15E C 0.2631(3) -0.06598(18) 0.45125(18) 0.0234(9) Uani 1 1 d . . .
H15F H 0.2883 -0.0454 0.4174 0.028 Uiso 1 1 calc R . .
N1F N 0.76500(19) 0.08037(16) 0.42263(13) 0.0204(7) Uani 1 1 d . . .
H1FA H 0.7766 0.0980 0.3856 0.024 Uiso 1 1 calc R . .
N2F N 0.6996(2) 0.03470(15) 0.42314(13) 0.0208(7) Uani 1 1 d . . .
H2FB H 0.6613 0.0175 0.3863 0.025 Uiso 1 1 calc R . .
C1F C 0.8104(2) 0.09506(18) 0.48804(17) 0.0192(8) Uani 1 1 d . . .
C2F C 0.7714(2) 0.05696(18) 0.53021(18) 0.0224(8) Uani 1 1 d . . .
H2FA H 0.7892 0.0566 0.5791 0.027 Uiso 1 1 calc R . .
C3F C 0.7010(2) 0.01900(18) 0.48822(17) 0.0186(8) Uani 1 1 d . . .
C4F C 0.6361(2) -0.03004(18) 0.50548(17) 0.0187(8) Uani 1 1 d . . .
C5F C 0.5721(3) -0.06550(18) 0.45399(19) 0.0232(9) Uani 1 1 d . . .
H5FA H 0.5703 -0.0587 0.4069 0.028 Uiso 1 1 calc R . .
C6F C 0.5118(3) -0.11042(19) 0.4725(2) 0.0279(10) Uani 1 1 d . . .
H6FA H 0.4679 -0.1340 0.4377 0.033 Uiso 1 1 calc R . .
C7F C 0.5147(3) -0.12145(19) 0.54061(19) 0.0251(9) Uani 1 1 d . . .
H7FA H 0.4739 -0.1531 0.5529 0.030 Uiso 1 1 calc R . .
C8F C 0.5777(3) -0.0859(2) 0.5913(2) 0.0288(9) Uani 1 1 d . . .
H8FA H 0.5794 -0.0928 0.6383 0.035 Uiso 1 1 calc R . .
C9F C 0.6377(3) -0.04081(19) 0.57359(19) 0.0269(9) Uani 1 1 d . . .
H9FA H 0.6807 -0.0169 0.6086 0.032 Uiso 1 1 calc R . .
C10F C 0.8872(2) 0.14362(18) 0.50483(18) 0.0203(8) Uani 1 1 d . . .
C11F C 0.9231(3) 0.1729(2) 0.45441(19) 0.0276(9) Uani 1 1 d . . .
H11B H 0.8974 0.1620 0.4074 0.033 Uiso 1 1 calc R . .
C12F C 0.9952(3) 0.21747(19) 0.4723(2) 0.0275(9) Uani 1 1 d . . .
H12B H 1.0193 0.2371 0.4373 0.033 Uiso 1 1 calc R . .
C13F C 1.0336(3) 0.23438(19) 0.53961(19) 0.0256(9) Uani 1 1 d . . .
H13G H 1.0829 0.2660 0.5513 0.031 Uiso 1 1 calc R . .
C14F C 0.9992(3) 0.20472(19) 0.59027(19) 0.0265(9) Uani 1 1 d . . .
H14G H 1.0263 0.2153 0.6372 0.032 Uiso 1 1 calc R . .
C15F C 0.9262(3) 0.16006(19) 0.57349(18) 0.0249(9) Uani 1 1 d . . .
H15G H 0.9025 0.1405 0.6086 0.030 Uiso 1 1 calc R . .
N1H N 0.9551(2) 0.23407(15) 0.77229(14) 0.0221(7) Uani 1 1 d . . .
H1HA H 0.9267 0.1969 0.7781 0.027 Uiso 1 1 calc R . .
N2H N 1.0469(2) 0.24043(14) 0.77609(14) 0.0217(7) Uani 1 1 d . . .
H2HB H 1.0880 0.2079 0.7849 0.026 Uiso 1 1 calc R . .
C1H C 0.9131(3) 0.29404(18) 0.75806(18) 0.0211(8) Uani 1 1 d . . .
C2H C 0.9823(3) 0.33875(18) 0.75203(18) 0.0219(9) Uani 1 1 d . . .
H2HA H 0.9738 0.3846 0.7414 0.026 Uiso 1 1 calc R . .
C3H C 1.0669(3) 0.30361(18) 0.76446(17) 0.0200(8) Uani 1 1 d . . .
C4H C 1.1610(3) 0.32626(18) 0.76573(17) 0.0208(8) Uani 1 1 d . . .
C5H C 1.2416(3) 0.2910(2) 0.80003(19) 0.0295(10) Uani 1 1 d . . .
H5HA H 1.2354 0.2498 0.8215 0.035 Uiso 1 1 calc R . .
C6H C 1.3302(3) 0.31607(19) 0.8027(2) 0.0305(10) Uani 1 1 d . . .
H6HA H 1.3845 0.2921 0.8260 0.037 Uiso 1 1 calc R . .
C7H C 1.3397(3) 0.37640(19) 0.7712(2) 0.0292(10) Uani 1 1 d . . .
H7HA H 1.4002 0.3937 0.7729 0.035 Uiso 1 1 calc R . .
C8H C 1.2597(3) 0.4107(2) 0.7375(2) 0.0312(10) Uani 1 1 d . . .
H8HA H 1.2658 0.4516 0.7157 0.037 Uiso 1 1 calc R . .
C9H C 1.1712(3) 0.38633(19) 0.73530(19) 0.0281(9) Uani 1 1 d . . .
H9HA H 1.1172 0.4110 0.7127 0.034 Uiso 1 1 calc R . .
C10H C 0.8129(3) 0.30406(17) 0.75189(17) 0.0203(8) Uani 1 1 d . . .
C11H C 0.7531(3) 0.2533(2) 0.76115(19) 0.0306(10) Uani 1 1 d . . .
H11H H 0.7774 0.2097 0.7708 0.037 Uiso 1 1 calc R . .
C12H C 0.6589(3) 0.2649(2) 0.7566(2) 0.0344(10) Uani 1 1 d . . .
H12H H 0.6189 0.2297 0.7628 0.041 Uiso 1 1 calc R . .
C13H C 0.6233(3) 0.3292(2) 0.7427(2) 0.0329(10) Uani 1 1 d . . .
H13B H 0.5589 0.3376 0.7393 0.039 Uiso 1 1 calc R . .
C14H C 0.6813(3) 0.38060(19) 0.7338(2) 0.0288(10) Uani 1 1 d . . .
H14B H 0.6569 0.4242 0.7245 0.035 Uiso 1 1 calc R . .
C15H C 0.7760(3) 0.36802(18) 0.73846(18) 0.0260(9) Uani 1 1 d . . .
H15H H 0.8159 0.4033 0.7325 0.031 Uiso 1 1 calc R . .
N1G N 0.0645(2) 0.23552(14) 0.28559(14) 0.0184(7) Uani 1 1 d . . .
H1GA H 0.0331 0.2017 0.2960 0.022 Uiso 1 1 calc R . .
N2G N 0.1548(2) 0.23441(14) 0.28490(14) 0.0201(7) Uani 1 1 d . . .
H2GB H 0.1916 0.1995 0.2940 0.024 Uiso 1 1 calc R . .
C1G C 0.0288(3) 0.29649(17) 0.26791(16) 0.0175(8) Uani 1 1 d . . .
C2G C 0.1016(2) 0.33518(17) 0.25657(17) 0.0175(8) Uani 1 1 d . . .
H2GA H 0.0980 0.3805 0.2435 0.021 Uiso 1 1 calc R . .
C3G C 0.1809(3) 0.29466(18) 0.26813(18) 0.0188(8) Uani 1 1 d . . .
C4G C 0.2772(2) 0.30804(17) 0.26451(17) 0.0170(8) Uani 1 1 d . . .
C5G C 0.3513(3) 0.26684(19) 0.29617(19) 0.0247(9) Uani 1 1 d . . .
H5GA H 0.3398 0.2296 0.3218 0.030 Uiso 1 1 calc R . .
C6G C 0.4418(3) 0.2793(2) 0.2908(2) 0.0298(10) Uani 1 1 d . . .
H6GA H 0.4920 0.2507 0.3122 0.036 Uiso 1 1 calc R . .
C7G C 0.4580(3) 0.3341(2) 0.2536(2) 0.0281(9) Uani 1 1 d . . .
H7GA H 0.5197 0.3428 0.2495 0.034 Uiso 1 1 calc R . .
C8G C 0.3852(3) 0.37653(18) 0.22239(19) 0.0239(9) Uani 1 1 d . . .
H8GA H 0.3971 0.4140 0.1972 0.029 Uiso 1 1 calc R . .
C9G C 0.2954(3) 0.36381(18) 0.22824(18) 0.0217(8) Uani 1 1 d . . .
H9GA H 0.2456 0.3930 0.2076 0.026 Uiso 1 1 calc R . .
C10G C -0.0685(2) 0.31240(18) 0.26639(16) 0.0176(8) Uani 1 1 d . . .
C11G C -0.1286(2) 0.26588(19) 0.28426(17) 0.0207(8) Uani 1 1 d . . .
H11G H -0.1062 0.2223 0.2968 0.025 Uiso 1 1 calc R . .
C12G C -0.2192(3) 0.28185(19) 0.28401(18) 0.0251(9) Uani 1 1 d . . .
H12G H -0.2590 0.2498 0.2968 0.030 Uiso 1 1 calc R . .
C13G C -0.2525(3) 0.3456(2) 0.26472(19) 0.0271(9) Uani 1 1 d . . .
H13H H -0.3152 0.3568 0.2644 0.032 Uiso 1 1 calc R . .
C14G C -0.1955(3) 0.3923(2) 0.2462(2) 0.0303(10) Uani 1 1 d . . .
H14H H -0.2189 0.4355 0.2329 0.036 Uiso 1 1 calc R . .
C15G C -0.1032(3) 0.37587(18) 0.24715(19) 0.0253(9) Uani 1 1 d . . .
H15B H -0.0636 0.4081 0.2346 0.030 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4A S1A O3A 111.39(14) . . ?
O4A S1A O2A 109.67(15) . . ?
O3A S1A O2A 109.34(15) . . ?
O4A S1A O1A 107.74(14) . . ?
O3A S1A O1A 109.37(13) . . ?
O2A S1A O1A 109.29(15) . . ?
O4B S1B O2B 110.37(14) . . ?
O4B S1B O1B 110.58(14) . . ?
O2B S1B O1B 108.50(14) . . ?
O4B S1B O3B 111.20(14) . . ?
O2B S1B O3B 108.28(14) . . ?
O1B S1B O3B 107.81(14) . . ?
O2C S1C O3C 110.44(14) . . ?
O2C S1C O4C 112.65(16) . . ?
O3C S1C O4C 112.35(16) . . ?
O2C S1C O1C 108.81(15) . . ?
O3C S1C O1C 108.08(16) . . ?
O4C S1C O1C 104.18(14) . . ?
S1C O1C H1C 109.5 . . ?
O2D S1D O4D 113.66(15) . . ?
O2D S1D O3D 112.41(16) . . ?
O4D S1D O3D 109.39(13) . . ?
O2D S1D O1D 105.44(13) . . ?
O4D S1D O1D 107.37(15) . . ?
O3D S1D O1D 108.25(15) . . ?
S1D O1D H1D 109.5 . . ?
O2E S1E O4E 114.26(17) . . ?
O2E S1E O3E 111.63(15) . . ?
O4E S1E O3E 111.21(17) . . ?
O2E S1E O1E 108.48(15) . . ?
O4E S1E O1E 104.10(14) . . ?
O3E S1E O1E 106.54(16) . . ?
S1E O1E H1E 109.5 . . ?
O4F S1F O3F 112.37(15) . . ?
O4F S1F O2F 113.85(15) . . ?
O3F S1F O2F 110.19(16) . . ?
O4F S1F O1F 104.02(16) . . ?
O3F S1F O1F 107.51(16) . . ?
O2F S1F O1F 108.46(15) . . ?
S1F O1F H1F 109.5 . . ?
H1W1 O1W H1W2 105(3) . . ?
H2W1 O2W H2W2 107(3) . . ?
H3W1 O3W H3W2 106(3) . . ?
N2A N1A C1A 109.6(3) . . ?
N2A N1A H1AA 125.2 . . ?
C1A N1A H1AA 125.2 . . ?
N1A N2A C3A 109.6(3) . . ?
N1A N2A H2AB 125.2 . . ?
C3A N2A H2AB 125.2 . . ?
N1A C1A C2A 106.6(3) . . ?
N1A C1A C10A 122.4(3) . . ?
C2A C1A C10A 131.0(3) . . ?
C1A C2A C3A 107.7(3) . . ?
C1A C2A H2AA 126.2 . . ?
C3A C2A H2AA 126.2 . . ?
N2A C3A C2A 106.5(3) . . ?
N2A C3A C4A 122.9(3) . . ?
C2A C3A C4A 130.5(3) . . ?
C5A C4A C9A 119.3(3) . . ?
C5A C4A C3A 121.5(3) . . ?
C9A C4A C3A 119.1(3) . . ?
C4A C5A C6A 120.5(3) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C5A C6A C7A 119.6(4) . . ?
C5A C6A H6AA 120.2 . . ?
C7A C6A H6AA 120.2 . . ?
C8A C7A C6A 119.8(4) . . ?
C8A C7A H7AA 120.1 . . ?
C6A C7A H7AA 120.1 . . ?
C7A C8A C9A 121.0(4) . . ?
C7A C8A H8AA 119.5 . . ?
C9A C8A H8AA 119.5 . . ?
C4A C9A C8A 119.8(4) . . ?
C4A C9A H9AA 120.1 . . ?
C8A C9A H9AA 120.1 . . ?
C15A C10A C11A 118.5(3) . . ?
C15A C10A C1A 119.6(3) . . ?
C11A C10A C1A 121.8(3) . . ?
C12A C11A C10A 120.3(3) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C13A C12A C11A 119.9(3) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.4(3) . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A H13A 119.8 . . ?
C13A C14A C15A 119.8(3) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A C10A 121.0(3) . . ?
C14A C15A H15A 119.5 . . ?
C10A C15A H15A 119.5 . . ?
N2B N1B C1B 109.4(3) . . ?
N2B N1B H1BA 125.3 . . ?
C1B N1B H1BA 125.3 . . ?
N1B N2B C3B 109.4(3) . . ?
N1B N2B H2BB 125.3 . . ?
C3B N2B H2BB 125.3 . . ?
N1B C1B C2B 107.2(3) . . ?
N1B C1B C10B 121.7(3) . . ?
C2B C1B C10B 131.1(3) . . ?
C3B C2B C1B 107.0(3) . . ?
C3B C2B H2BA 126.5 . . ?
C1B C2B H2BA 126.5 . . ?
N2B C3B C2B 107.0(3) . . ?
N2B C3B C4B 121.9(3) . . ?
C2B C3B C4B 131.0(3) . . ?
C9B C4B C5B 119.0(4) . . ?
C9B C4B C3B 119.2(3) . . ?
C5B C4B C3B 121.8(3) . . ?
C6B C5B C4B 120.1(4) . . ?
C6B C5B H5BA 119.9 . . ?
C4B C5B H5BA 119.9 . . ?
C5B C6B C7B 120.6(4) . . ?
C5B C6B H6BA 119.7 . . ?
C7B C6B H6BA 119.7 . . ?
C6B C7B C8B 119.0(4) . . ?
C6B C7B H7BA 120.5 . . ?
C8B C7B H7BA 120.5 . . ?
C9B C8B C7B 120.9(4) . . ?
C9B C8B H8BA 119.6 . . ?
C7B C8B H8BA 119.6 . . ?
C8B C9B C4B 120.3(4) . . ?
C8B C9B H9BA 119.9 . . ?
C4B C9B H9BA 119.9 . . ?
C11B C10B C15B 119.4(4) . . ?
C11B C10B C1B 121.1(3) . . ?
C15B C10B C1B 119.4(3) . . ?
C10B C11B C12B 120.6(3) . . ?
C10B C11B H11C 119.7 . . ?
C12B C11B H11C 119.7 . . ?
C11B C12B C13B 119.4(4) . . ?
C11B C12B H12C 120.3 . . ?
C13B C12B H12C 120.3 . . ?
C14B C13B C12B 120.2(4) . . ?
C14B C13B H13C 119.9 . . ?
C12B C13B H13C 119.9 . . ?
C13B C14B C15B 120.5(4) . . ?
C13B C14B H14C 119.7 . . ?
C15B C14B H14C 119.7 . . ?
C10B C15B C14B 119.9(4) . . ?
C10B C15B H15C 120.0 . . ?
C14B C15B H15C 120.0 . . ?
C1C N1C N2C 109.4(3) . . ?
C1C N1C H1CA 125.3 . . ?
N2C N1C H1CA 125.3 . . ?
N1C N2C C3C 109.7(3) . . ?
N1C N2C H2CB 125.2 . . ?
C3C N2C H2CB 125.2 . . ?
N1C C1C C2C 107.2(3) . . ?
N1C C1C C10C 121.7(3) . . ?
C2C C1C C10C 131.1(3) . . ?
C1C C2C C3C 107.4(3) . . ?
C1C C2C H2CA 126.3 . . ?
C3C C2C H2CA 126.3 . . ?
N2C C3C C2C 106.3(3) . . ?
N2C C3C C4C 123.3(3) . . ?
C2C C3C C4C 130.4(3) . . ?
C9C C4C C5C 118.0(4) . . ?
C9C C4C C3C 119.8(3) . . ?
C5C C4C C3C 122.3(3) . . ?
C6C C5C C4C 120.7(4) . . ?
C6C C5C H5CA 119.6 . . ?
C4C C5C H5CA 119.6 . . ?
C7C C6C C5C 120.2(4) . . ?
C7C C6C H6CA 119.9 . . ?
C5C C6C H6CA 119.9 . . ?
C6C C7C C8C 120.4(4) . . ?
C6C C7C H7CA 119.8 . . ?
C8C C7C H7CA 119.8 . . ?
C9C C8C C7C 119.6(4) . . ?
C9C C8C H8CA 120.2 . . ?
C7C C8C H8CA 120.2 . . ?
C8C C9C C4C 121.1(4) . . ?
C8C C9C H9CA 119.5 . . ?
C4C C9C H9CA 119.5 . . ?
C11C C10C C15C 119.9(3) . . ?
C11C C10C C1C 121.5(3) . . ?
C15C C10C C1C 118.6(3) . . ?
C10C C11C C12C 119.9(3) . . ?
C10C C11C H11D 120.1 . . ?
C12C C11C H11D 120.1 . . ?
C13C C12C C11C 120.4(4) . . ?
C13C C12C H12D 119.8 . . ?
C11C C12C H12D 119.8 . . ?
C12C C13C C14C 119.8(4) . . ?
C12C C13C H13D 120.1 . . ?
C14C C13C H13D 120.1 . . ?
C15C C14C C13C 120.2(3) . . ?
C15C C14C H14D 119.9 . . ?
C13C C14C H14D 119.9 . . ?
C14C C15C C10C 119.8(4) . . ?
C14C C15C H15D 120.1 . . ?
C10C C15C H15D 120.1 . . ?
N2D N1D C1D 109.4(3) . . ?
N2D N1D H1DA 125.3 . . ?
C1D N1D H1DA 125.3 . . ?
N1D N2D C3D 109.2(3) . . ?
N1D N2D H2DA 125.4 . . ?
C3D N2D H2DA 125.4 . . ?
N1D C1D C2D 106.7(3) . . ?
N1D C1D C10D 122.6(3) . . ?
C2D C1D C10D 130.7(3) . . ?
C1D C2D C3D 108.0(3) . . ?
C1D C2D H2DB 126.0 . . ?
C3D C2D H2DB 126.0 . . ?
N2D C3D C2D 106.7(3) . . ?
N2D C3D C4D 123.1(3) . . ?
C2D C3D C4D 130.1(3) . . ?
C9D C4D C5D 119.1(3) . . ?
C9D C4D C3D 119.0(3) . . ?
C5D C4D C3D 121.9(3) . . ?
C6D C5D C4D 120.1(3) . . ?
C6D C5D H5DA 119.9 . . ?
C4D C5D H5DA 119.9 . . ?
C5D C6D C7D 120.1(4) . . ?
C5D C6D H6DA 120.0 . . ?
C7D C6D H6DA 120.0 . . ?
C8D C7D C6D 120.1(4) . . ?
C8D C7D H7DA 119.9 . . ?
C6D C7D H7DA 119.9 . . ?
C7D C8D C9D 120.3(4) . . ?
C7D C8D H8DA 119.9 . . ?
C9D C8D H8DA 119.9 . . ?
C8D C9D C4D 120.3(4) . . ?
C8D C9D H9DA 119.8 . . ?
C4D C9D H9DA 119.8 . . ?
C11D C10D C15D 119.2(3) . . ?
C11D C10D C1D 122.5(3) . . ?
C15D C10D C1D 118.3(3) . . ?
C12D C11D C10D 120.1(3) . . ?
C12D C11D H11E 119.9 . . ?
C10D C11D H11E 119.9 . . ?
C11D C12D C13D 120.9(4) . . ?
C11D C12D H12E 119.5 . . ?
C13D C12D H12E 119.5 . . ?
C14D C13D C12D 118.6(4) . . ?
C14D C13D H13E 120.7 . . ?
C12D C13D H13E 120.7 . . ?
C13D C14D C15D 121.6(4) . . ?
C13D C14D H14E 119.2 . . ?
C15D C14D H14E 119.2 . . ?
C14D C15D C10D 119.5(4) . . ?
C14D C15D H15E 120.3 . . ?
C10D C15D H15E 120.3 . . ?
N2E N1E C1E 108.7(3) . . ?
N2E N1E H1EA 125.7 . . ?
C1E N1E H1EA 125.7 . . ?
N1E N2E C3E 109.5(3) . . ?
N1E N2E H2EB 125.2 . . ?
C3E N2E H2EB 125.2 . . ?
N1E C1E C2E 107.6(3) . . ?
N1E C1E C10E 121.6(3) . . ?
C2E C1E C10E 130.8(3) . . ?
C1E C2E C3E 107.1(3) . . ?
C1E C2E H2EA 126.5 . . ?
C3E C2E H2EA 126.5 . . ?
N2E C3E C2E 107.1(3) . . ?
N2E C3E C4E 122.1(3) . . ?
C2E C3E C4E 130.8(3) . . ?
C5E C4E C9E 119.2(3) . . ?
C5E C4E C3E 122.2(3) . . ?
C9E C4E C3E 118.5(3) . . ?
C6E C5E C4E 120.8(4) . . ?
C6E C5E H5EA 119.6 . . ?
C4E C5E H5EA 119.6 . . ?
C5E C6E C7E 119.6(4) . . ?
C5E C6E H6EA 120.2 . . ?
C7E C6E H6EA 120.2 . . ?
C8E C7E C6E 120.7(4) . . ?
C8E C7E H7EA 119.7 . . ?
C6E C7E H7EA 119.7 . . ?
C7E C8E C9E 120.4(4) . . ?
C7E C8E H8EA 119.8 . . ?
C9E C8E H8EA 119.8 . . ?
C8E C9E C4E 119.3(4) . . ?
C8E C9E H9EA 120.3 . . ?
C4E C9E H9EA 120.3 . . ?
C11E C10E C15E 119.3(3) . . ?
C11E C10E C1E 122.1(3) . . ?
C15E C10E C1E 118.6(3) . . ?
C12E C11E C10E 120.1(3) . . ?
C12E C11E H11F 120.0 . . ?
C10E C11E H11F 120.0 . . ?
C13E C12E C11E 120.8(4) . . ?
C13E C12E H12F 119.6 . . ?
C11E C12E H12F 119.6 . . ?
C12E C13E C14E 119.8(4) . . ?
C12E C13E H13F 120.1 . . ?
C14E C13E H13F 120.1 . . ?
C13E C14E C15E 120.6(3) . . ?
C13E C14E H14F 119.7 . . ?
C15E C14E H14F 119.7 . . ?
C10E C15E C14E 119.4(3) . . ?
C10E C15E H15F 120.3 . . ?
C14E C15E H15F 120.3 . . ?
N2F N1F C1F 108.9(3) . . ?
N2F N1F H1FA 125.5 . . ?
C1F N1F H1FA 125.5 . . ?
N1F N2F C3F 109.7(3) . . ?
N1F N2F H2FB 125.1 . . ?
C3F N2F H2FB 125.1 . . ?
N1F C1F C2F 107.3(3) . . ?
N1F C1F C10F 122.2(3) . . ?
C2F C1F C10F 130.5(3) . . ?
C1F C2F C3F 107.3(3) . . ?
C1F C2F H2FA 126.3 . . ?
C3F C2F H2FA 126.3 . . ?
N2F C3F C2F 106.7(3) . . ?
N2F C3F C4F 122.5(3) . . ?
C2F C3F C4F 130.9(3) . . ?
C9F C4F C5F 119.4(4) . . ?
C9F C4F C3F 119.3(3) . . ?
C5F C4F C3F 121.4(3) . . ?
C6F C5F C4F 119.4(3) . . ?
C6F C5F H5FA 120.3 . . ?
C4F C5F H5FA 120.3 . . ?
C7F C6F C5F 120.9(4) . . ?
C7F C6F H6FA 119.6 . . ?
C5F C6F H6FA 119.6 . . ?
C6F C7F C8F 119.4(4) . . ?
C6F C7F H7FA 120.3 . . ?
C8F C7F H7FA 120.3 . . ?
C9F C8F C7F 120.3(4) . . ?
C9F C8F H8FA 119.9 . . ?
C7F C8F H8FA 119.9 . . ?
C8F C9F C4F 120.6(4) . . ?
C8F C9F H9FA 119.7 . . ?
C4F C9F H9FA 119.7 . . ?
C11F C10F C15F 119.0(3) . . ?
C11F C10F C1F 122.0(3) . . ?
C15F C10F C1F 119.1(3) . . ?
C12F C11F C10F 120.1(4) . . ?
C12F C11F H11B 119.9 . . ?
C10F C11F H11B 119.9 . . ?
C11F C12F C13F 121.4(4) . . ?
C11F C12F H12B 119.3 . . ?
C13F C12F H12B 119.3 . . ?
C12F C13F C14F 118.9(4) . . ?
C12F C13F H13G 120.5 . . ?
C14F C13F H13G 120.5 . . ?
C15F C14F C13F 120.7(3) . . ?
C15F C14F H14G 119.6 . . ?
C13F C14F H14G 119.6 . . ?
C14F C15F C10F 119.9(3) . . ?
C14F C15F H15G 120.1 . . ?
C10F C15F H15G 120.1 . . ?
N2H N1H C1H 109.1(3) . . ?
N2H N1H H1HA 125.5 . . ?
C1H N1H H1HA 125.5 . . ?
N1H N2H C3H 110.1(3) . . ?
N1H N2H H2HB 125.0 . . ?
C3H N2H H2HB 125.0 . . ?
N1H C1H C2H 106.9(3) . . ?
N1H C1H C10H 122.6(3) . . ?
C2H C1H C10H 130.5(3) . . ?
C1H C2H C3H 107.2(3) . . ?
C1H C2H H2HA 126.4 . . ?
C3H C2H H2HA 126.4 . . ?
N2H C3H C2H 106.7(3) . . ?
N2H C3H C4H 123.1(3) . . ?
C2H C3H C4H 130.2(3) . . ?
C9H C4H C5H 119.2(4) . . ?
C9H C4H C3H 118.6(3) . . ?
C5H C4H C3H 122.2(3) . . ?
C6H C5H C4H 120.2(4) . . ?
C6H C5H H5HA 119.9 . . ?
C4H C5H H5HA 119.9 . . ?
C5H C6H C7H 120.1(4) . . ?
C5H C6H H6HA 120.0 . . ?
C7H C6H H6HA 120.0 . . ?
C8H C7H C6H 119.2(4) . . ?
C8H C7H H7HA 120.4 . . ?
C6H C7H H7HA 120.4 . . ?
C9H C8H C7H 121.0(4) . . ?
C9H C8H H8HA 119.5 . . ?
C7H C8H H8HA 119.5 . . ?
C4H C9H C8H 120.3(4) . . ?
C4H C9H H9HA 119.8 . . ?
C8H C9H H9HA 119.8 . . ?
C11H C10H C15H 118.4(4) . . ?
C11H C10H C1H 123.0(3) . . ?
C15H C10H C1H 118.5(3) . . ?
C12H C11H C10H 121.5(4) . . ?
C12H C11H H11H 119.3 . . ?
C10H C11H H11H 119.3 . . ?
C11H C12H C13H 119.1(4) . . ?
C11H C12H H12H 120.4 . . ?
C13H C12H H12H 120.4 . . ?
C14H C13H C12H 120.6(4) . . ?
C14H C13H H13B 119.7 . . ?
C12H C13H H13B 119.7 . . ?
C13H C14H C15H 119.6(4) . . ?
C13H C14H H14B 120.2 . . ?
C15H C14H H14B 120.2 . . ?
C14H C15H C10H 120.9(4) . . ?
C14H C15H H15H 119.6 . . ?
C10H C15H H15H 119.6 . . ?
N2G N1G C1G 109.6(3) . . ?
N2G N1G H1GA 125.2 . . ?
C1G N1G H1GA 125.2 . . ?
N1G N2G C3G 109.7(3) . . ?
N1G N2G H2GB 125.1 . . ?
C3G N2G H2GB 125.1 . . ?
N1G C1G C2G 106.8(3) . . ?
N1G C1G C10G 121.4(3) . . ?
C2G C1G C10G 131.8(3) . . ?
C1G C2G C3G 106.9(3) . . ?
C1G C2G H2GA 126.5 . . ?
C3G C2G H2GA 126.5 . . ?
N2G C3G C2G 106.9(3) . . ?
N2G C3G C4G 121.5(3) . . ?
C2G C3G C4G 131.6(3) . . ?
C5G C4G C9G 119.1(3) . . ?
C5G C4G C3G 121.7(3) . . ?
C9G C4G C3G 119.3(3) . . ?
C6G C5G C4G 120.9(4) . . ?
C6G C5G H5GA 119.5 . . ?
C4G C5G H5GA 119.5 . . ?
C5G C6G C7G 119.0(4) . . ?
C5G C6G H6GA 120.5 . . ?
C7G C6G H6GA 120.5 . . ?
C6G C7G C8G 121.0(4) . . ?
C6G C7G H7GA 119.5 . . ?
C8G C7G H7GA 119.5 . . ?
C9G C8G C7G 119.5(4) . . ?
C9G C8G H8GA 120.3 . . ?
C7G C8G H8GA 120.3 . . ?
C8G C9G C4G 120.4(3) . . ?
C8G C9G H9GA 119.8 . . ?
C4G C9G H9GA 119.8 . . ?
C15G C10G C11G 118.4(3) . . ?
C15G C10G C1G 119.7(3) . . ?
C11G C10G C1G 121.9(3) . . ?
C12G C11G C10G 121.3(3) . . ?
C12G C11G H11G 119.3 . . ?
C10G C11G H11G 119.3 . . ?
C11G C12G C13G 119.3(4) . . ?
C11G C12G H12G 120.3 . . ?
C13G C12G H12G 120.3 . . ?
C14G C13G C12G 120.8(4) . . ?
C14G C13G H13H 119.6 . . ?
C12G C13G H13H 119.6 . . ?
C13G C14G C15G 119.5(4) . . ?
C13G C14G H14H 120.2 . . ?
C15G C14G H14H 120.2 . . ?
C14G C15G C10G 120.5(4) . . ?
C14G C15G H15B 119.7 . . ?
C10G C15G H15B 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A O4A 1.461(2) . ?
S1A O3A 1.465(2) . ?
S1A O2A 1.474(3) . ?
S1A O1A 1.490(2) . ?
S1B O4B 1.463(2) . ?
S1B O2B 1.480(2) . ?
S1B O1B 1.484(2) . ?
S1B O3B 1.486(2) . ?
S1C O2C 1.444(3) . ?
S1C O3C 1.448(3) . ?
S1C O4C 1.451(2) . ?
S1C O1C 1.533(2) . ?
O1C H1C 0.8400 . ?
S1D O2D 1.436(2) . ?
S1D O4D 1.457(2) . ?
S1D O3D 1.461(2) . ?
S1D O1D 1.540(2) . ?
O1D H1D 0.8400 . ?
S1E O2E 1.431(3) . ?
S1E O4E 1.454(2) . ?
S1E O3E 1.461(3) . ?
S1E O1E 1.559(2) . ?
O1E H1E 0.8400 . ?
S1F O4F 1.451(3) . ?
S1F O3F 1.453(2) . ?
S1F O2F 1.457(3) . ?
S1F O1F 1.549(3) . ?
O1F H1F 0.8400 . ?
O1W H1W1 0.828(18) . ?
O1W H1W2 0.820(17) . ?
O2W H2W1 0.827(18) . ?
O2W H2W2 0.806(18) . ?
O3W H3W1 0.824(17) . ?
O3W H3W2 0.804(17) . ?
N1A N2A 1.337(4) . ?
N1A C1A 1.343(4) . ?
N1A H1AA 0.8800 . ?
N2A C3A 1.341(4) . ?
N2A H2AB 0.8800 . ?
C1A C2A 1.383(5) . ?
C1A C10A 1.470(5) . ?
C2A C3A 1.388(5) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.469(5) . ?
C4A C5A 1.384(5) . ?
C4A C9A 1.386(5) . ?
C5A C6A 1.390(5) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.394(5) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.356(5) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.393(5) . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C15A 1.387(5) . ?
C10A C11A 1.397(5) . ?
C11A C12A 1.391(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.374(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(5) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N1B N2B 1.341(4) . ?
N1B C1B 1.342(4) . ?
N1B H1BA 0.8800 . ?
N2B C3B 1.353(4) . ?
N2B H2BB 0.8800 . ?
C1B C2B 1.395(5) . ?
C1B C10B 1.474(5) . ?
C2B C3B 1.385(5) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.466(5) . ?
C4B C9B 1.385(5) . ?
C4B C5B 1.391(5) . ?
C5B C6B 1.377(5) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.379(5) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.384(5) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.369(5) . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.392(5) . ?
C10B C15B 1.394(5) . ?
C11B C12B 1.392(5) . ?
C11B H11C 0.9500 . ?
C12B C13B 1.400(5) . ?
C12B H12C 0.9500 . ?
C13B C14B 1.370(6) . ?
C13B H13C 0.9500 . ?
C14B C15B 1.396(5) . ?
C14B H14C 0.9500 . ?
C15B H15C 0.9500 . ?
N1C C1C 1.340(4) . ?
N1C N2C 1.341(4) . ?
N1C H1CA 0.8800 . ?
N2C C3C 1.345(4) . ?
N2C H2CB 0.8800 . ?
C1C C2C 1.382(5) . ?
C1C C10C 1.480(5) . ?
C2C C3C 1.395(5) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.450(5) . ?
C4C C9C 1.396(5) . ?
C4C C5C 1.402(5) . ?
C5C C6C 1.378(5) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.365(6) . ?
C6C H6CA 0.9500 . ?
C7C C8C 1.390(6) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.374(5) . ?
C8C H8CA 0.9500 . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.375(5) . ?
C10C C15C 1.394(5) . ?
C11C C12C 1.400(5) . ?
C11C H11D 0.9500 . ?
C12C C13C 1.371(5) . ?
C12C H12D 0.9500 . ?
C13C C14C 1.388(5) . ?
C13C H13D 0.9500 . ?
C14C C15C 1.387(5) . ?
C14C H14D 0.9500 . ?
C15C H15D 0.9500 . ?
N1D N2D 1.344(4) . ?
N1D C1D 1.350(4) . ?
N1D H1DA 0.8800 . ?
N2D C3D 1.352(4) . ?
N2D H2DA 0.8800 . ?
C1D C2D 1.382(5) . ?
C1D C10D 1.473(5) . ?
C2D C3D 1.383(5) . ?
C2D H2DB 0.9500 . ?
C3D C4D 1.464(5) . ?
C4D C9D 1.390(5) . ?
C4D C5D 1.397(5) . ?
C5D C6D 1.384(5) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.388(5) . ?
C6D H6DA 0.9500 . ?
C7D C8D 1.371(5) . ?
C7D H7DA 0.9500 . ?
C8D C9D 1.389(5) . ?
C8D H8DA 0.9500 . ?
C9D H9DA 0.9500 . ?
C10D C11D 1.395(5) . ?
C10D C15D 1.399(5) . ?
C11D C12D 1.375(5) . ?
C11D H11E 0.9500 . ?
C12D C13D 1.392(5) . ?
C12D H12E 0.9500 . ?
C13D C14D 1.377(5) . ?
C13D H13E 0.9500 . ?
C14D C15D 1.379(5) . ?
C14D H14E 0.9500 . ?
C15D H15E 0.9500 . ?
N1E N2E 1.338(4) . ?
N1E C1E 1.356(4) . ?
N1E H1EA 0.8800 . ?
N2E C3E 1.342(4) . ?
N2E H2EB 0.8800 . ?
C1E C2E 1.370(5) . ?
C1E C10E 1.476(5) . ?
C2E C3E 1.392(5) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.478(5) . ?
C4E C5E 1.386(5) . ?
C4E C9E 1.401(5) . ?
C5E C6E 1.366(5) . ?
C5E H5EA 0.9500 . ?
C6E C7E 1.382(5) . ?
C6E H6EA 0.9500 . ?
C7E C8E 1.365(5) . ?
C7E H7EA 0.9500 . ?
C8E C9E 1.382(5) . ?
C8E H8EA 0.9500 . ?
C9E H9EA 0.9500 . ?
C10E C11E 1.394(5) . ?
C10E C15E 1.395(5) . ?
C11E C12E 1.387(5) . ?
C11E H11F 0.9500 . ?
C12E C13E 1.368(5) . ?
C12E H12F 0.9500 . ?
C13E C14E 1.380(5) . ?
C13E H13F 0.9500 . ?
C14E C15E 1.396(5) . ?
C14E H14F 0.9500 . ?
C15E H15F 0.9500 . ?
N1F N2F 1.335(4) . ?
N1F C1F 1.348(4) . ?
N1F H1FA 0.8800 . ?
N2F C3F 1.341(4) . ?
N2F H2FB 0.8800 . ?
C1F C2F 1.373(5) . ?
C1F C10F 1.470(5) . ?
C2F C3F 1.389(5) . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.477(5) . ?
C4F C9F 1.380(5) . ?
C4F C5F 1.406(5) . ?
C5F C6F 1.384(5) . ?
C5F H5FA 0.9500 . ?
C6F C7F 1.378(5) . ?
C6F H6FA 0.9500 . ?
C7F C8F 1.391(5) . ?
C7F H7FA 0.9500 . ?
C8F C9F 1.377(5) . ?
C8F H8FA 0.9500 . ?
C9F H9FA 0.9500 . ?
C10F C11F 1.388(5) . ?
C10F C15F 1.394(5) . ?
C11F C12F 1.368(5) . ?
C11F H11B 0.9500 . ?
C12F C13F 1.371(5) . ?
C12F H12B 0.9500 . ?
C13F C14F 1.383(5) . ?
C13F H13G 0.9500 . ?
C14F C15F 1.378(5) . ?
C14F H14G 0.9500 . ?
C15F H15G 0.9500 . ?
N1H N2H 1.340(4) . ?
N1H C1H 1.356(4) . ?
N1H H1HA 0.8800 . ?
N2H C3H 1.342(4) . ?
N2H H2HB 0.8800 . ?
C1H C2H 1.390(5) . ?
C1H C10H 1.462(5) . ?
C2H C3H 1.399(5) . ?
C2H H2HA 0.9500 . ?
C3H C4H 1.453(5) . ?
C4H C9H 1.382(5) . ?
C4H C5H 1.406(5) . ?
C5H C6H 1.389(5) . ?
C5H H5HA 0.9500 . ?
C6H C7H 1.395(5) . ?
C6H H6HA 0.9500 . ?
C7H C8H 1.385(5) . ?
C7H H7HA 0.9500 . ?
C8H C9H 1.384(5) . ?
C8H H8HA 0.9500 . ?
C9H H9HA 0.9500 . ?
C10H C11H 1.394(5) . ?
C10H C15H 1.399(5) . ?
C11H C12H 1.387(5) . ?
C11H H11H 0.9500 . ?
C12H C13H 1.401(6) . ?
C12H H12H 0.9500 . ?
C13H C14H 1.383(5) . ?
C13H H13B 0.9500 . ?
C14H C15H 1.397(5) . ?
C14H H14B 0.9500 . ?
C15H H15H 0.9500 . ?
N1G N2G 1.332(4) . ?
N1G C1G 1.349(4) . ?
N1G H1GA 0.8800 . ?
N2G C3G 1.343(4) . ?
N2G H2GB 0.8800 . ?
C1G C2G 1.391(5) . ?
C1G C10G 1.461(5) . ?
C2G C3G 1.396(5) . ?
C2G H2GA 0.9500 . ?
C3G C4G 1.464(5) . ?
C4G C5G 1.391(5) . ?
C4G C9G 1.403(5) . ?
C5G C6G 1.387(5) . ?
C5G H5GA 0.9500 . ?
C6G C7G 1.388(5) . ?
C6G H6GA 0.9500 . ?
C7G C8G 1.391(5) . ?
C7G H7GA 0.9500 . ?
C8G C9G 1.380(5) . ?
C8G H8GA 0.9500 . ?
C9G H9GA 0.9500 . ?
C10G C15G 1.396(5) . ?
C10G C11G 1.397(5) . ?
C11G C12G 1.372(5) . ?
C11G H11G 0.9500 . ?
C12G C13G 1.395(5) . ?
C12G H12G 0.9500 . ?
C13G C14G 1.374(5) . ?
C13G H13H 0.9500 . ?
C14G C15G 1.395(5) . ?
C14G H14H 0.9500 . ?
C15G H15B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1C H1C O3B 0.84 1.63 2.450(3) 164.7 .
O1D H1D O2A 0.84 1.66 2.499(3) 176.4 1_655
O1E H1E O4C 0.84 1.70 2.533(4) 170.6 1_455
O1F H1F O3A 0.84 1.71 2.545(4) 174.9 .
O1F H1F O4A 0.84 2.64 3.153(4) 121.1 .
O1W H1W1 O2D 0.828(18) 1.94(2) 2.753(4) 169(4) .
O1W H1W2 O4F 0.820(17) 1.928(19) 2.743(4) 172(4) .
O2W H2W1 O2B 0.827(18) 2.01(2) 2.828(3) 171(4) .
O2W H2W2 O4E 0.806(18) 1.963(18) 2.769(4) 177(5) .
O3W H3W1 O1B 0.824(17) 1.992(19) 2.803(3) 168(4) .
O3W H3W2 O4E 0.804(17) 1.97(2) 2.761(4) 169(3) .
N1A H1AA O2F 0.88 1.78 2.638(3) 163.8 .
N2A H2AB O4A 0.88 1.84 2.713(3) 170.1 .
N1B H1BA O1B 0.88 1.80 2.635(3) 157.6 1_554
N2B H2BB O2W 0.88 1.84 2.691(4) 163.5 1_554
N1C H1CA O2C 0.88 1.87 2.716(3) 162.0 1_554
N1C H1CA O3C 0.88 2.63 3.064(4) 111.5 1_554
N2C H2CB O4B 0.88 1.88 2.722(3) 160.3 1_554
N1D H1DA O4D 0.88 1.85 2.706(3) 163.6 1_455
N2D H2DA O1A 0.88 1.91 2.777(4) 170.0 .
N1E H1EA O3W 0.88 1.84 2.689(4) 160.9 .
N2E H2EB O2B 0.88 1.85 2.696(3) 160.8 .
N1F H1FA O1W 0.88 1.82 2.660(4) 158.1 .
N2F H2FB O3F 0.88 1.76 2.631(4) 170.3 .
N1H H1HA O3C 0.88 1.82 2.648(4) 156.5 .
N2H H2HB O3E 0.88 1.78 2.644(4) 167.1 1_655
N1G H1GA O3D 0.88 1.82 2.666(4) 161.2 1_455
N2G H2GB O1A 0.88 1.86 2.662(4) 151.0 .
N2G H2GB O4A 0.88 2.47 3.192(4) 139.7 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A N2A C3A 0.4(4) . . . . ?
N2A N1A C1A C2A -0.6(4) . . . . ?
N2A N1A C1A C10A 179.9(3) . . . . ?
N1A C1A C2A C3A 0.6(4) . . . . ?
C10A C1A C2A C3A -179.9(3) . . . . ?
N1A N2A C3A C2A 0.0(4) . . . . ?
N1A N2A C3A C4A -178.8(3) . . . . ?
C1A C2A C3A N2A -0.4(4) . . . . ?
C1A C2A C3A C4A 178.3(3) . . . . ?
N2A C3A C4A C5A -1.0(5) . . . . ?
C2A C3A C4A C5A -179.5(4) . . . . ?
N2A C3A C4A C9A 177.9(3) . . . . ?
C2A C3A C4A C9A -0.7(6) . . . . ?
C9A C4A C5A C6A -0.8(6) . . . . ?
C3A C4A C5A C6A 178.0(4) . . . . ?
C4A C5A C6A C7A 0.1(6) . . . . ?
C5A C6A C7A C8A 1.0(7) . . . . ?
C6A C7A C8A C9A -1.2(7) . . . . ?
C5A C4A C9A C8A 0.6(6) . . . . ?
C3A C4A C9A C8A -178.3(3) . . . . ?
C7A C8A C9A C4A 0.4(6) . . . . ?
N1A C1A C10A C15A -177.4(3) . . . . ?
C2A C1A C10A C15A 3.2(6) . . . . ?
N1A C1A C10A C11A 2.0(5) . . . . ?
C2A C1A C10A C11A -177.4(4) . . . . ?
C15A C10A C11A C12A 0.6(5) . . . . ?
C1A C10A C11A C12A -178.9(3) . . . . ?
C10A C11A C12A C13A 0.4(6) . . . . ?
C11A C12A C13A C14A -0.9(6) . . . . ?
C12A C13A C14A C15A 0.5(6) . . . . ?
C13A C14A C15A C10A 0.5(6) . . . . ?
C11A C10A C15A C14A -1.0(5) . . . . ?
C1A C10A C15A C14A 178.4(3) . . . . ?
C1B N1B N2B C3B -0.8(4) . . . . ?
N2B N1B C1B C2B 0.7(4) . . . . ?
N2B N1B C1B C10B -178.5(3) . . . . ?
N1B C1B C2B C3B -0.3(4) . . . . ?
C10B C1B C2B C3B 178.8(4) . . . . ?
N1B N2B C3B C2B 0.6(4) . . . . ?
N1B N2B C3B C4B -178.9(3) . . . . ?
C1B C2B C3B N2B -0.2(4) . . . . ?
C1B C2B C3B C4B 179.3(4) . . . . ?
N2B C3B C4B C9B 171.6(3) . . . . ?
C2B C3B C4B C9B -7.9(6) . . . . ?
N2B C3B C4B C5B -6.6(5) . . . . ?
C2B C3B C4B C5B 174.0(4) . . . . ?
C9B C4B C5B C6B -1.6(6) . . . . ?
C3B C4B C5B C6B 176.6(3) . . . . ?
C4B C5B C6B C7B 1.0(6) . . . . ?
C5B C6B C7B C8B -1.4(6) . . . . ?
C6B C7B C8B C9B 2.4(6) . . . . ?
C7B C8B C9B C4B -3.1(6) . . . . ?
C5B C4B C9B C8B 2.6(6) . . . . ?
C3B C4B C9B C8B -175.6(3) . . . . ?
N1B C1B C10B C11B -4.2(5) . . . . ?
C2B C1B C10B C11B 176.7(4) . . . . ?
N1B C1B C10B C15B 172.5(3) . . . . ?
C2B C1B C10B C15B -6.6(6) . . . . ?
C15B C10B C11B C12B 0.8(5) . . . . ?
C1B C10B C11B C12B 177.4(3) . . . . ?
C10B C11B C12B C13B -0.1(6) . . . . ?
C11B C12B C13B C14B -1.3(6) . . . . ?
C12B C13B C14B C15B 2.1(6) . . . . ?
C11B C10B C15B C14B -0.1(6) . . . . ?
C1B C10B C15B C14B -176.8(3) . . . . ?
C13B C14B C15B C10B -1.4(6) . . . . ?
C1C N1C N2C C3C -1.7(4) . . . . ?
N2C N1C C1C C2C 1.4(4) . . . . ?
N2C N1C C1C C10C -179.9(3) . . . . ?
N1C C1C C2C C3C -0.6(4) . . . . ?
C10C C1C C2C C3C -179.1(4) . . . . ?
N1C N2C C3C C2C 1.3(4) . . . . ?
N1C N2C C3C C4C -179.4(3) . . . . ?
C1C C2C C3C N2C -0.4(4) . . . . ?
C1C C2C C3C C4C -179.7(4) . . . . ?
N2C C3C C4C C9C 169.1(4) . . . . ?
C2C C3C C4C C9C -11.8(6) . . . . ?
N2C C3C C4C C5C -9.6(6) . . . . ?
C2C C3C C4C C5C 169.5(4) . . . . ?
C9C C4C C5C C6C -0.1(6) . . . . ?
C3C C4C C5C C6C 178.7(3) . . . . ?
C4C C5C C6C C7C 0.8(6) . . . . ?
C5C C6C C7C C8C -1.3(6) . . . . ?
C6C C7C C8C C9C 1.3(7) . . . . ?
C7C C8C C9C C4C -0.7(7) . . . . ?
C5C C4C C9C C8C 0.1(6) . . . . ?
C3C C4C C9C C8C -178.7(4) . . . . ?
N1C C1C C10C C11C 12.5(5) . . . . ?
C2C C1C C10C C11C -169.2(4) . . . . ?
N1C C1C C10C C15C -168.1(3) . . . . ?
C2C C1C C10C C15C 10.2(6) . . . . ?
C15C C10C C11C C12C 0.5(5) . . . . ?
C1C C10C C11C C12C 179.9(3) . . . . ?
C10C C11C C12C C13C -1.0(6) . . . . ?
C11C C12C C13C C14C 0.6(6) . . . . ?
C12C C13C C14C C15C 0.4(6) . . . . ?
C13C C14C C15C C10C -0.9(6) . . . . ?
C11C C10C C15C C14C 0.4(6) . . . . ?
C1C C10C C15C C14C -179.0(3) . . . . ?
C1D N1D N2D C3D 1.2(4) . . . . ?
N2D N1D C1D C2D -1.7(4) . . . . ?
N2D N1D C1D C10D 178.3(3) . . . . ?
N1D C1D C2D C3D 1.7(4) . . . . ?
C10D C1D C2D C3D -178.4(3) . . . . ?
N1D N2D C3D C2D -0.1(4) . . . . ?
N1D N2D C3D C4D -177.5(3) . . . . ?
C1D C2D C3D N2D -1.0(4) . . . . ?
C1D C2D C3D C4D 176.2(3) . . . . ?
N2D C3D C4D C9D -175.4(3) . . . . ?
C2D C3D C4D C9D 7.8(6) . . . . ?
N2D C3D C4D C5D 5.9(5) . . . . ?
C2D C3D C4D C5D -170.8(4) . . . . ?
C9D C4D C5D C6D -1.8(6) . . . . ?
C3D C4D C5D C6D 176.9(3) . . . . ?
C4D C5D C6D C7D 1.1(6) . . . . ?
C5D C6D C7D C8D 0.3(6) . . . . ?
C6D C7D C8D C9D -1.0(6) . . . . ?
C7D C8D C9D C4D 0.3(6) . . . . ?
C5D C4D C9D C8D 1.1(5) . . . . ?
C3D C4D C9D C8D -177.6(3) . . . . ?
N1D C1D C10D C11D -13.7(5) . . . . ?
C2D C1D C10D C11D 166.4(4) . . . . ?
N1D C1D C10D C15D 166.9(3) . . . . ?
C2D C1D C10D C15D -13.0(6) . . . . ?
C15D C10D C11D C12D 0.1(5) . . . . ?
C1D C10D C11D C12D -179.3(3) . . . . ?
C10D C11D C12D C13D -0.1(6) . . . . ?
C11D C12D C13D C14D 0.5(6) . . . . ?
C12D C13D C14D C15D -0.9(6) . . . . ?
C13D C14D C15D C10D 0.9(6) . . . . ?
C11D C10D C15D C14D -0.5(5) . . . . ?
C1D C10D C15D C14D 179.0(3) . . . . ?
C1E N1E N2E C3E -0.3(4) . . . . ?
N2E N1E C1E C2E -0.3(4) . . . . ?
N2E N1E C1E C10E -178.9(3) . . . . ?
N1E C1E C2E C3E 0.8(4) . . . . ?
C10E C1E C2E C3E 179.2(3) . . . . ?
N1E N2E C3E C2E 0.8(4) . . . . ?
N1E N2E C3E C4E -178.7(3) . . . . ?
C1E C2E C3E N2E -1.0(4) . . . . ?
C1E C2E C3E C4E 178.5(3) . . . . ?
N2E C3E C4E C5E -2.7(5) . . . . ?
C2E C3E C4E C5E 177.8(4) . . . . ?
N2E C3E C4E C9E 176.4(3) . . . . ?
C2E C3E C4E C9E -3.0(6) . . . . ?
C9E C4E C5E C6E -0.7(6) . . . . ?
C3E C4E C5E C6E 178.4(3) . . . . ?
C4E C5E C6E C7E 0.0(6) . . . . ?
C5E C6E C7E C8E 0.3(6) . . . . ?
C6E C7E C8E C9E 0.3(6) . . . . ?
C7E C8E C9E C4E -1.0(6) . . . . ?
C5E C4E C9E C8E 1.3(5) . . . . ?
C3E C4E C9E C8E -177.9(3) . . . . ?
N1E C1E C10E C11E 1.1(5) . . . . ?
C2E C1E C10E C11E -177.1(4) . . . . ?
N1E C1E C10E C15E -179.7(3) . . . . ?
C2E C1E C10E C15E 2.0(6) . . . . ?
C15E C10E C11E C12E -0.6(5) . . . . ?
C1E C10E C11E C12E 178.6(3) . . . . ?
C10E C11E C12E C13E -0.1(6) . . . . ?
C11E C12E C13E C14E 1.0(6) . . . . ?
C12E C13E C14E C15E -1.3(6) . . . . ?
C11E C10E C15E C14E 0.3(5) . . . . ?
C1E C10E C15E C14E -178.9(3) . . . . ?
C13E C14E C15E C10E 0.6(6) . . . . ?
C1F N1F N2F C3F 0.1(4) . . . . ?
N2F N1F C1F C2F 0.0(4) . . . . ?
N2F N1F C1F C10F 179.6(3) . . . . ?
N1F C1F C2F C3F -0.1(4) . . . . ?
C10F C1F C2F C3F -179.7(3) . . . . ?
N1F N2F C3F C2F -0.2(4) . . . . ?
N1F N2F C3F C4F 179.6(3) . . . . ?
C1F C2F C3F N2F 0.2(4) . . . . ?
C1F C2F C3F C4F -179.6(3) . . . . ?
N2F C3F C4F C9F -176.1(3) . . . . ?
C2F C3F C4F C9F 3.6(6) . . . . ?
N2F C3F C4F C5F 3.3(5) . . . . ?
C2F C3F C4F C5F -177.0(4) . . . . ?
C9F C4F C5F C6F 0.2(5) . . . . ?
C3F C4F C5F C6F -179.3(3) . . . . ?
C4F C5F C6F C7F -0.9(6) . . . . ?
C5F C6F C7F C8F 1.3(6) . . . . ?
C6F C7F C8F C9F -1.0(6) . . . . ?
C7F C8F C9F C4F 0.2(6) . . . . ?
C5F C4F C9F C8F 0.2(6) . . . . ?
C3F C4F C9F C8F 179.6(3) . . . . ?
N1F C1F C10F C11F -5.7(5) . . . . ?
C2F C1F C10F C11F 173.7(4) . . . . ?
N1F C1F C10F C15F 175.2(3) . . . . ?
C2F C1F C10F C15F -5.4(6) . . . . ?
C15F C10F C11F C12F -0.3(6) . . . . ?
C1F C10F C11F C12F -179.4(3) . . . . ?
C10F C11F C12F C13F -0.2(6) . . . . ?
C11F C12F C13F C14F 1.1(6) . . . . ?
C12F C13F C14F C15F -1.5(6) . . . . ?
C13F C14F C15F C10F 1.0(6) . . . . ?
C11F C10F C15F C14F -0.1(5) . . . . ?
C1F C10F C15F C14F 179.0(3) . . . . ?
C1H N1H N2H C3H -0.2(4) . . . . ?
N2H N1H C1H C2H 0.8(4) . . . . ?
N2H N1H C1H C10H -178.8(3) . . . . ?
N1H C1H C2H C3H -1.1(4) . . . . ?
C10H C1H C2H C3H 178.4(3) . . . . ?
N1H N2H C3H C2H -0.5(4) . . . . ?
N1H N2H C3H C4H 179.4(3) . . . . ?
C1H C2H C3H N2H 1.0(4) . . . . ?
C1H C2H C3H C4H -179.0(4) . . . . ?
N2H C3H C4H C9H 162.5(3) . . . . ?
C2H C3H C4H C9H -17.5(6) . . . . ?
N2H C3H C4H C5H -21.1(5) . . . . ?
C2H C3H C4H C5H 158.9(4) . . . . ?
C9H C4H C5H C6H -0.5(5) . . . . ?
C3H C4H C5H C6H -176.9(3) . . . . ?
C4H C5H C6H C7H -0.1(6) . . . . ?
C5H C6H C7H C8H 0.1(6) . . . . ?
C6H C7H C8H C9H 0.6(6) . . . . ?
C5H C4H C9H C8H 1.2(6) . . . . ?
C3H C4H C9H C8H 177.7(3) . . . . ?
C7H C8H C9H C4H -1.2(6) . . . . ?
N1H C1H C10H C11H 1.0(5) . . . . ?
C2H C1H C10H C11H -178.5(4) . . . . ?
N1H C1H C10H C15H 178.7(3) . . . . ?
C2H C1H C10H C15H -0.8(6) . . . . ?
C15H C10H C11H C12H 0.7(6) . . . . ?
C1H C10H C11H C12H 178.4(4) . . . . ?
C10H C11H C12H C13H -0.3(6) . . . . ?
C11H C12H C13H C14H -0.2(6) . . . . ?
C12H C13H C14H C15H 0.2(6) . . . . ?
C13H C14H C15H C10H 0.2(6) . . . . ?
C11H C10H C15H C14H -0.6(5) . . . . ?
C1H C10H C15H C14H -178.4(3) . . . . ?
C1G N1G N2G C3G 1.2(4) . . . . ?
N2G N1G C1G C2G -0.8(4) . . . . ?
N2G N1G C1G C10G -178.2(3) . . . . ?
N1G C1G C2G C3G 0.1(4) . . . . ?
C10G C1G C2G C3G 177.2(3) . . . . ?
N1G N2G C3G C2G -1.1(4) . . . . ?
N1G N2G C3G C4G 179.0(3) . . . . ?
C1G C2G C3G N2G 0.6(4) . . . . ?
C1G C2G C3G C4G -179.6(4) . . . . ?
N2G C3G C4G C5G -18.6(5) . . . . ?
C2G C3G C4G C5G 161.6(4) . . . . ?
N2G C3G C4G C9G 161.4(3) . . . . ?
C2G C3G C4G C9G -18.4(6) . . . . ?
C9G C4G C5G C6G -1.7(5) . . . . ?
C3G C4G C5G C6G 178.4(3) . . . . ?
C4G C5G C6G C7G 0.6(6) . . . . ?
C5G C6G C7G C8G 0.4(6) . . . . ?
C6G C7G C8G C9G -0.2(6) . . . . ?
C7G C8G C9G C4G -0.9(5) . . . . ?
C5G C4G C9G C8G 1.9(5) . . . . ?
C3G C4G C9G C8G -178.2(3) . . . . ?
N1G C1G C10G C15G -179.3(3) . . . . ?
C2G C1G C10G C15G 3.9(6) . . . . ?
N1G C1G C10G C11G 1.2(5) . . . . ?
C2G C1G C10G C11G -175.6(4) . . . . ?
C15G C10G C11G C12G -0.9(5) . . . . ?
C1G C10G C11G C12G 178.6(3) . . . . ?
C10G C11G C12G C13G 0.8(5) . . . . ?
C11G C12G C13G C14G -0.2(6) . . . . ?
C12G C13G C14G C15G -0.4(6) . . . . ?
C13G C14G C15G C10G 0.3(6) . . . . ?
C11G C10G C15G C14G 0.3(5) . . . . ?
C1G C10G C15G C14G -179.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653765
