#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151661.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_7151661
loop_
_publ_author_name
'Helttunen, Kaisa'
'Nauha, Elisa'
'Kurronen, Anni'
'Shahgaldian, Patrick'
'Nissinen, Maija'
_publ_section_title
;
 Conformational polymorphism and amphiphilic properties of
 resorcinarene octapodands.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              906
_journal_page_last               914
_journal_paper_doi               10.1039/C0OB00602E
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C99 H102 N16 O25'
_chemical_formula_weight         1915.97
_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                110.363(2)
_cell_angle_beta                 97.492(2)
_cell_angle_gamma                99.820(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8003(4)
_cell_length_b                   20.6248(7)
_cell_length_c                   21.2868(8)
_cell_measurement_temperature    173(2)
_cell_volume                     4683.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23802
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00050(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         15647
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.374
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0829
_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)+(0.0915P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                9268
_reflns_number_total             15647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00602E.TXT
_cod_data_source_block           1B
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151661
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O4 O 0.1918(2) 0.03938(13) 0.27701(13) 0.0455(7) Uani 1 1 d . . .
O6 O 0.4920(2) 0.23047(13) 0.27619(13) 0.0426(6) Uani 1 1 d . . .
O11 O 0.2446(2) -0.25601(13) 0.11661(16) 0.0534(7) Uani 1 1 d . . .
O13 O -0.0551(2) -0.12048(17) 0.1414(2) 0.0830(11) Uani 1 1 d . . .
O18 O 0.7718(2) 0.10270(13) 0.25052(13) 0.0457(7) Uani 1 1 d . . .
O20 O 0.4786(2) -0.09718(14) 0.24461(12) 0.0473(7) Uani 1 1 d . . .
O25 O 0.5789(2) 0.32316(13) 0.15440(14) 0.0494(7) Uani 1 1 d . . .
O27 O 0.8775(2) 0.18802(14) 0.12691(15) 0.0498(7) Uani 1 1 d . . .
C1 C 0.3479(3) 0.16138(18) 0.17673(18) 0.0334(8) Uani 1 1 d . . .
C2 C 0.2485(3) 0.10500(18) 0.14504(18) 0.0349(8) Uani 1 1 d . . .
H2 H 0.2145 0.0944 0.0986 0.042 Uiso 1 1 calc R . .
C3 C 0.1972(3) 0.06387(18) 0.17795(18) 0.0332(8) Uani 1 1 d . . .
C4 C 0.2475(3) 0.08036(19) 0.24605(19) 0.0380(9) Uani 1 1 d . . .
C5 C 0.3461(3) 0.1352(2) 0.27971(19) 0.0410(9) Uani 1 1 d . . .
H5 H 0.3801 0.1458 0.3262 0.049 Uiso 1 1 calc R . .
C6 C 0.3944(3) 0.17442(18) 0.24446(18) 0.0369(9) Uani 1 1 d . . .
C7 C 0.0958(3) -0.00023(18) 0.14390(18) 0.0349(8) Uani 1 1 d . . .
H7 H 0.0391 0.0038 0.1754 0.042 Uiso 1 1 calc R . .
C8 C 0.1368(3) -0.06899(19) 0.13566(18) 0.0368(9) Uani 1 1 d . . .
C9 C 0.2485(3) -0.07641(18) 0.12771(17) 0.0322(8) Uani 1 1 d . . .
H9 H 0.3026 -0.0371 0.1269 0.039 Uiso 1 1 calc R . .
C10 C 0.2865(3) -0.13877(18) 0.12081(17) 0.0344(8) Uani 1 1 d . . .
C11 C 0.2052(3) -0.19498(19) 0.1224(2) 0.0427(9) Uani 1 1 d . . .
C12 C 0.0916(4) -0.1903(2) 0.1296(3) 0.0597(12) Uani 1 1 d . . .
H12 H 0.0372 -0.2297 0.1301 0.072 Uiso 1 1 calc R . .
C13 C 0.0579(3) -0.1274(2) 0.1359(2) 0.0531(11) Uani 1 1 d . . .
C14 C 0.4075(3) -0.14749(18) 0.10865(17) 0.0324(8) Uani 1 1 d . . .
H14 H 0.4272 -0.1822 0.1289 0.039 Uiso 1 1 calc R . .
C15 C 0.5037(3) -0.07994(17) 0.14479(17) 0.0307(8) Uani 1 1 d . . .
C16 C 0.5615(3) -0.04164(17) 0.11158(18) 0.0310(8) Uani 1 1 d . . .
H16 H 0.5379 -0.0572 0.0633 0.037 Uiso 1 1 calc R . .
C17 C 0.6526(3) 0.01867(18) 0.14568(18) 0.0324(8) Uani 1 1 d . . .
C18 C 0.6845(3) 0.04055(18) 0.21608(19) 0.0378(9) Uani 1 1 d . . .
C19 C 0.6285(3) 0.00383(18) 0.25206(19) 0.0372(9) Uani 1 1 d . . .
H19 H 0.6516 0.0198 0.3004 0.045 Uiso 1 1 calc R . .
C20 C 0.5388(3) -0.05624(19) 0.21602(18) 0.0365(9) Uani 1 1 d . . .
C21 C 0.7156(3) 0.06154(18) 0.11009(18) 0.0354(8) Uani 1 1 d . E .
H21 H 0.8014 0.0723 0.1300 0.042 Uiso 1 1 calc R . .
C22 C 0.6822(3) 0.13276(18) 0.12487(17) 0.0337(8) Uani 1 1 d . . .
C23 C 0.5683(3) 0.13952(18) 0.13003(17) 0.0324(8) Uani 1 1 d . E .
H23 H 0.5119 0.0989 0.1265 0.039 Uiso 1 1 calc R . .
C24 C 0.5326(3) 0.20266(19) 0.14012(18) 0.0353(8) Uani 1 1 d . . .
C25 C 0.6170(3) 0.26123(18) 0.14568(18) 0.0375(9) Uani 1 1 d . E .
C26 C 0.7319(3) 0.25772(19) 0.14292(19) 0.0401(9) Uani 1 1 d . . .
H26 H 0.7891 0.2989 0.1488 0.048 Uiso 1 1 calc R E .
C27 C 0.7634(3) 0.19295(19) 0.13145(19) 0.0379(9) Uani 1 1 d . E .
C28 C 0.4060(3) 0.20711(19) 0.14183(18) 0.0379(9) Uani 1 1 d . E .
H28 H 0.4076 0.2575 0.1702 0.045 Uiso 1 1 calc R . .
C29 C 0.0291(3) -0.0052(2) 0.0759(2) 0.0439(10) Uani 1 1 d . . .
H29A H 0.0818 -0.0094 0.0435 0.066 Uiso 1 1 calc R . .
H29B H -0.0010 0.0377 0.0825 0.066 Uiso 1 1 calc R . .
H29C H -0.0368 -0.0471 0.0577 0.066 Uiso 1 1 calc R . .
C30 C 0.4031(3) -0.18244(19) 0.03172(18) 0.0418(9) Uani 1 1 d . . .
H30A H 0.3471 -0.2288 0.0129 0.063 Uiso 1 1 calc R . .
H30B H 0.4813 -0.1889 0.0243 0.063 Uiso 1 1 calc R . .
H30C H 0.3780 -0.1520 0.0088 0.063 Uiso 1 1 calc R . .
C31 C 0.7000(3) 0.0218(2) 0.03298(19) 0.0433(9) Uani 1 1 d . . .
H31A H 0.7238 -0.0233 0.0242 0.065 Uiso 1 1 calc R E .
H31B H 0.7489 0.0509 0.0143 0.065 Uiso 1 1 calc R . .
H31C H 0.6174 0.0123 0.0110 0.065 Uiso 1 1 calc R . .
C32 C 0.3407(3) 0.1920(2) 0.06932(19) 0.0448(10) Uani 1 1 d . . .
H32A H 0.3767 0.2283 0.0534 0.067 Uiso 1 1 calc R E .
H32B H 0.2581 0.1931 0.0697 0.067 Uiso 1 1 calc R . .
H32C H 0.3457 0.1450 0.0385 0.067 Uiso 1 1 calc R . .
O101 O -0.1504(3) -0.04109(19) 0.34834(18) 0.0727(10) Uani 1 1 d . . .
O102 O -0.2420(3) 0.0162(2) 0.4234(2) 0.0933(12) Uani 1 1 d . . .
N1 N 0.0816(4) -0.0078(2) 0.3718(2) 0.0620(10) Uani 1 1 d D . .
H1N H 0.008(2) -0.032(2) 0.343(2) 0.074 Uiso 1 1 d D . .
N2 N -0.1515(4) 0.0058(2) 0.4049(2) 0.0635(10) Uani 1 1 d . . .
C33 C 0.2593(4) 0.0371(2) 0.3369(2) 0.0554(11) Uani 1 1 d . . .
H33A H 0.2733 0.0833 0.3757 0.067 Uiso 1 1 calc R . .
H33B H 0.3363 0.0273 0.3283 0.067 Uiso 1 1 calc R . .
C34 C 0.1908(4) -0.0210(3) 0.3534(3) 0.0659(13) Uani 1 1 d . . .
H34A H 0.1744 -0.0662 0.3132 0.079 Uiso 1 1 calc R . .
H34B H 0.2395 -0.0267 0.3918 0.079 Uiso 1 1 calc R . .
C35 C 0.0686(4) 0.0383(2) 0.4321(2) 0.0560(12) Uani 1 1 d . . .
C36 C 0.1707(4) 0.0822(3) 0.4835(3) 0.0681(14) Uani 1 1 d . . .
H36 H 0.2468 0.0785 0.4751 0.082 Uiso 1 1 calc R . .
C37 C 0.1587(5) 0.1293(3) 0.5448(3) 0.0778(16) Uani 1 1 d . . .
H37 H 0.2276 0.1580 0.5777 0.093 Uiso 1 1 calc R . .
C38 C 0.0516(6) 0.1367(3) 0.5604(3) 0.0779(15) Uani 1 1 d . . .
H38 H 0.0464 0.1699 0.6034 0.094 Uiso 1 1 calc R . .
C39 C -0.0493(5) 0.0951(3) 0.5123(3) 0.0686(14) Uani 1 1 d . . .
H39 H -0.1244 0.0995 0.5224 0.082 Uiso 1 1 calc R . .
C40 C -0.0407(4) 0.0476(2) 0.4504(2) 0.0580(12) Uani 1 1 d . . .
O103 O 0.6353(5) 0.4490(2) 0.3187(3) 0.1207(17) Uani 1 1 d . . .
O104 O 0.6043(6) 0.5367(3) 0.3998(3) 0.167(3) Uani 1 1 d . . .
N3 N 0.6939(3) 0.34081(19) 0.34264(18) 0.0547(9) Uani 1 1 d D . .
H3N H 0.660(4) 0.358(2) 0.3125(19) 0.066 Uiso 1 1 d D . .
N4 N 0.6361(5) 0.4803(3) 0.3800(4) 0.1084(19) Uani 1 1 d . . .
C41 C 0.5830(3) 0.2195(2) 0.32000(19) 0.0431(9) Uani 1 1 d . . .
H41A H 0.5874 0.1689 0.3025 0.052 Uiso 1 1 calc R . .
H41B H 0.5672 0.2322 0.3668 0.052 Uiso 1 1 calc R . .
C42 C 0.6962(4) 0.2661(2) 0.3209(2) 0.0501(10) Uani 1 1 d . . .
H42A H 0.7606 0.2607 0.3521 0.060 Uiso 1 1 calc R . .
H42B H 0.7136 0.2499 0.2744 0.060 Uiso 1 1 calc R . .
C43 C 0.6983(4) 0.3840(2) 0.4085(2) 0.0531(11) Uani 1 1 d . . .
C44 C 0.7357(4) 0.3626(3) 0.4620(2) 0.0643(13) Uani 1 1 d . . .
H44 H 0.7549 0.3176 0.4510 0.077 Uiso 1 1 calc R . .
C45 C 0.7457(6) 0.4043(3) 0.5295(3) 0.0889(18) Uani 1 1 d . . .
H45 H 0.7737 0.3883 0.5641 0.107 Uiso 1 1 calc R . .
C46 C 0.7155(7) 0.4690(3) 0.5479(3) 0.108(2) Uani 1 1 d . . .
H46 H 0.7202 0.4971 0.5946 0.130 Uiso 1 1 calc R . .
C47 C 0.6783(6) 0.4923(3) 0.4973(3) 0.095(2) Uani 1 1 d . . .
H47 H 0.6570 0.5368 0.5091 0.114 Uiso 1 1 calc R . .
C48 C 0.6717(4) 0.4510(2) 0.4288(3) 0.0684(14) Uani 1 1 d . . .
O105 O -0.0239(3) -0.55237(17) 0.03717(17) 0.0724(10) Uani 1 1 d . . .
O106 O -0.1009(3) -0.61508(17) 0.09029(18) 0.0732(9) Uani 1 1 d . . .
N5 N 0.1424(3) -0.43870(17) 0.10136(18) 0.0482(8) Uani 1 1 d D . .
H5N H 0.090(3) -0.4680(19) 0.0614(14) 0.058 Uiso 1 1 d D . .
N6 N -0.0336(3) -0.56224(19) 0.0903(2) 0.0547(9) Uani 1 1 d . . .
C49 C 0.1615(3) -0.3154(2) 0.1150(2) 0.0515(11) Uani 1 1 d . . .
H49A H 0.0918 -0.3278 0.0780 0.062 Uiso 1 1 calc R . .
H49B H 0.1354 -0.3045 0.1592 0.062 Uiso 1 1 calc R . .
C50 C 0.2218(3) -0.3760(2) 0.1022(2) 0.0503(10) Uani 1 1 d . . .
H50A H 0.2467 -0.3868 0.0578 0.060 Uiso 1 1 calc R . .
H50B H 0.2927 -0.3624 0.1386 0.060 Uiso 1 1 calc R . .
C51 C 0.1201(4) -0.4515(2) 0.1574(2) 0.0456(10) Uani 1 1 d . . .
C52 C 0.1857(5) -0.4057(3) 0.2231(3) 0.0736(15) Uani 1 1 d . . .
H52 H 0.2432 -0.3651 0.2277 0.088 Uiso 1 1 calc R . .
C53 C 0.1677(6) -0.4188(3) 0.2799(3) 0.095(2) Uani 1 1 d . . .
H53 H 0.2133 -0.3872 0.3234 0.114 Uiso 1 1 calc R . .
C54 C 0.0843(6) -0.4773(3) 0.2761(3) 0.0934(19) Uani 1 1 d . . .
H54 H 0.0728 -0.4852 0.3164 0.112 Uiso 1 1 calc R . .
C55 C 0.0189(5) -0.5233(3) 0.2132(3) 0.0707(14) Uani 1 1 d . . .
H55 H -0.0381 -0.5636 0.2096 0.085 Uiso 1 1 calc R . .
C56 C 0.0364(4) -0.5105(2) 0.1548(2) 0.0488(10) Uani 1 1 d . . .
C57 C -0.1251(5) -0.1647(4) 0.1593(5) 0.123(3) Uani 1 1 d . B .
H57A H -0.0868 -0.1652 0.2033 0.148 Uiso 1 1 calc R . .
H57B H -0.1406 -0.2134 0.1241 0.148 Uiso 1 1 calc R . .
C58 C -0.2394(4) -0.1424(3) 0.1665(4) 0.093(2) Uani 1 1 d D . .
H58A H -0.2801 -0.1445 0.1219 0.112 Uiso 1 1 calc R A 1
H58B H -0.2238 -0.0928 0.1999 0.112 Uiso 1 1 calc R A 1
O109 O 0.9499(3) 0.3361(2) 0.2895(2) 0.0829(11) Uani 1 1 d . . .
O110 O 0.9737(4) 0.43586(19) 0.3746(2) 0.1002(13) Uani 1 1 d . . .
N9 N 0.9791(3) 0.2213(2) 0.3107(2) 0.0602(10) Uani 1 1 d D . .
H9N H 0.947(4) 0.238(2) 0.281(2) 0.072 Uiso 1 1 d D . .
N10 N 0.9779(4) 0.3727(2) 0.3519(3) 0.0742(12) Uani 1 1 d . . .
C65 C 0.8713(3) 0.0991(2) 0.2936(2) 0.0547(11) Uani 1 1 d . . .
H65A H 0.8798 0.0495 0.2797 0.066 Uiso 1 1 calc R . .
H65B H 0.8615 0.1158 0.3417 0.066 Uiso 1 1 calc R . .
C66 C 0.9794(4) 0.1460(2) 0.2870(3) 0.0685(14) Uani 1 1 d . . .
H66A H 1.0498 0.1402 0.3134 0.082 Uiso 1 1 calc R . .
H66B H 0.9860 0.1294 0.2383 0.082 Uiso 1 1 calc R . .
C67 C 1.0171(4) 0.2676(3) 0.3771(3) 0.0603(12) Uani 1 1 d . . .
C68 C 1.0599(4) 0.2451(3) 0.4293(3) 0.0731(15) Uani 1 1 d . . .
H68 H 1.0617 0.1964 0.4175 0.088 Uiso 1 1 calc R . .
C69 C 1.0991(5) 0.2912(3) 0.4967(3) 0.0853(17) Uani 1 1 d . . .
H69 H 1.1283 0.2738 0.5300 0.102 Uiso 1 1 calc R . .
C70 C 1.0966(5) 0.3616(4) 0.5164(3) 0.0876(18) Uani 1 1 d . . .
H70 H 1.1230 0.3930 0.5630 0.105 Uiso 1 1 calc R . .
C71 C 1.0551(5) 0.3858(3) 0.4674(3) 0.0790(16) Uani 1 1 d . . .
H71 H 1.0529 0.4345 0.4805 0.095 Uiso 1 1 calc R . .
C72 C 1.0163(4) 0.3406(2) 0.3989(3) 0.0594(12) Uani 1 1 d . . .
O111 O 0.5228(3) -0.05986(16) 0.52928(14) 0.0627(9) Uani 1 1 d . . .
O112 O 0.4550(3) -0.09702(16) 0.60277(14) 0.0647(9) Uani 1 1 d . . .
N11 N 0.4256(3) -0.12345(18) 0.39802(16) 0.0516(9) Uani 1 1 d D . .
H11N H 0.487(3) -0.0909(19) 0.4280(18) 0.062 Uiso 1 1 d D . .
N12 N 0.4502(3) -0.10036(18) 0.54339(17) 0.0510(9) Uani 1 1 d . . .
C73 C 0.5064(4) -0.0817(2) 0.31561(18) 0.0433(9) Uani 1 1 d . . .
H73A H 0.5026 -0.0323 0.3423 0.052 Uiso 1 1 calc R . .
H73B H 0.5859 -0.0881 0.3293 0.052 Uiso 1 1 calc R . .
C74 C 0.4134(4) -0.1347(2) 0.32608(19) 0.0483(10) Uani 1 1 d . . .
H74A H 0.3347 -0.1298 0.3085 0.058 Uiso 1 1 calc R . .
H74B H 0.4203 -0.1835 0.2999 0.058 Uiso 1 1 calc R . .
C75 C 0.3480(4) -0.1602(2) 0.4212(2) 0.0456(10) Uani 1 1 d . . .
C76 C 0.2496(4) -0.2128(2) 0.3751(2) 0.0559(11) Uani 1 1 d . . .
H76 H 0.2400 -0.2220 0.3276 0.067 Uiso 1 1 calc R . .
C77 C 0.1686(4) -0.2506(3) 0.3973(3) 0.0639(13) Uani 1 1 d . . .
H77 H 0.1036 -0.2848 0.3648 0.077 Uiso 1 1 calc R . .
C78 C 0.1787(4) -0.2403(3) 0.4658(3) 0.0649(13) Uani 1 1 d . . .
H78 H 0.1217 -0.2671 0.4804 0.078 Uiso 1 1 calc R . .
C79 C 0.2727(4) -0.1908(2) 0.5119(2) 0.0547(11) Uani 1 1 d . . .
H79 H 0.2813 -0.1832 0.5591 0.066 Uiso 1 1 calc R . .
C80 C 0.3556(4) -0.1515(2) 0.49056(19) 0.0442(10) Uani 1 1 d . . .
O57A O -0.3840(7) -0.2280(5) 0.2876(4) 0.082(3) Uani 0.479(6) 1 d P B 1
O58A O -0.5094(9) -0.3245(6) 0.2619(5) 0.129(4) Uani 0.479(6) 1 d P B 1
N7A N -0.3163(6) -0.1915(4) 0.1908(6) 0.063(3) Uani 0.479(6) 1 d PD B 1
H7A H -0.3250 -0.1758 0.2335 0.076 Uiso 0.479(6) 1 calc PR B 1
N8A N -0.4402(8) -0.2862(6) 0.2468(5) 0.073(3) Uani 0.479(6) 1 d P B 1
O57B O -0.4359(16) -0.3208(6) 0.0262(5) 0.188(7) Uani 0.521(6) 1 d P B 2
O58B O -0.5317(10) -0.4154(6) 0.0383(5) 0.147(5) Uani 0.521(6) 1 d P B 2
N7B N -0.3264(9) -0.2114(5) 0.1303(6) 0.098(4) Uani 0.521(6) 1 d PD B 2
H7B H -0.3538 -0.2267 0.0859 0.118 Uiso 0.521(6) 1 calc PR B 2
N8B N -0.4725(13) -0.3565(7) 0.0597(6) 0.105(4) Uani 0.521(6) 1 d P B 2
C59A C -0.3739(6) -0.2609(3) 0.1473(4) 0.042(3) Uiso 0.479(6) 1 d PG B 1
C60A C -0.3715(7) -0.2855(4) 0.0780(4) 0.067(3) Uiso 0.479(6) 1 d PG B 1
H60A H -0.3338 -0.2543 0.0592 0.081 Uiso 0.479(6) 1 calc PR B 1
C61A C -0.4243(8) -0.3558(5) 0.0362(3) 0.094(6) Uiso 0.479(6) 1 d PG B 1
H61A H -0.4227 -0.3726 -0.0112 0.112 Uiso 0.479(6) 1 calc PR B 1
C62A C -0.4795(8) -0.4015(3) 0.0637(4) 0.084(5) Uiso 0.479(6) 1 d PG B 1
H62A H -0.5156 -0.4496 0.0352 0.101 Uiso 0.479(6) 1 calc PR B 1
C63A C -0.4819(6) -0.3769(3) 0.1331(4) 0.063(3) Uiso 0.479(6) 1 d PG B 1
H63A H -0.5197 -0.4082 0.1519 0.075 Uiso 0.479(6) 1 calc PR B 1
C64A C -0.4291(6) -0.3066(3) 0.1749(3) 0.048(2) Uiso 0.479(6) 1 d PG B 1
C59B C -0.3640(5) -0.2519(3) 0.1677(3) 0.047(3) Uiso 0.521(6) 1 d PG B 2
C60B C -0.3309(6) -0.2237(3) 0.2387(3) 0.065(3) Uiso 0.521(6) 1 d PG B 2
H60B H -0.2826 -0.1771 0.2618 0.078 Uiso 0.521(6) 1 calc PR B 2
C61B C -0.3683(7) -0.2639(4) 0.2759(2) 0.068(4) Uiso 0.521(6) 1 d PG B 2
H61B H -0.3457 -0.2447 0.3244 0.082 Uiso 0.521(6) 1 calc PR B 2
C62B C -0.4389(7) -0.3321(4) 0.2421(3) 0.082(4) Uiso 0.521(6) 1 d PG B 2
H62B H -0.4645 -0.3596 0.2676 0.098 Uiso 0.521(6) 1 calc PR B 2
C63B C -0.4721(5) -0.3603(3) 0.1711(3) 0.055(2) Uiso 0.521(6) 1 d PG B 2
H63B H -0.5203 -0.4069 0.1481 0.067 Uiso 0.521(6) 1 calc PR B 2
C64B C -0.4346(5) -0.3201(3) 0.1339(2) 0.047(2) Uiso 0.521(6) 1 d PG B 2
C81 C 0.6636(4) 0.3834(2) 0.1585(3) 0.0651(13) Uani 1 1 d . D .
H81A H 0.6969 0.3727 0.1166 0.078 Uiso 1 1 calc R . .
H81B H 0.7284 0.3980 0.1987 0.078 Uiso 1 1 calc R . .
C82 C 0.5971(5) 0.4412(3) 0.1653(4) 0.118(3) Uani 1 1 d D . .
H82A H 0.5318 0.4344 0.1889 0.142 Uiso 1 1 calc R C 1
H82B H 0.5635 0.4393 0.1194 0.142 Uiso 1 1 calc R C 1
N14A N 0.8486(9) 0.6544(8) 0.2711(5) 0.099(4) Uani 0.683(5) 1 d P D 1
O54A O 0.9151(7) 0.7122(4) 0.2944(4) 0.139(3) Uani 0.683(5) 1 d P D 1
O53A O 0.8056(10) 0.6270(5) 0.3120(4) 0.146(4) Uani 0.683(5) 1 d P D 1
N13A N 0.6841(6) 0.5149(3) 0.2075(3) 0.0715(19) Uani 0.683(5) 1 d PD D 1
H13A H 0.6971 0.5342 0.2525 0.086 Uiso 0.683(5) 1 calc PR D 1
O54B O 0.8624(10) 0.6387(6) 0.0657(6) 0.078(4) Uiso 0.317(5) 1 d P D 2
O53B O 0.7558(12) 0.5324(7) 0.0325(8) 0.082(4) Uiso 0.317(5) 1 d P D 2
N14B N 0.8133(16) 0.5911(11) 0.0806(8) 0.069(4) Uiso 0.317(5) 1 d P D 2
N13B N 0.6635(9) 0.4847(5) 0.1224(5) 0.043(3) Uani 0.317(5) 1 d PD D 2
H13B H 0.6547 0.4698 0.0776 0.051 Uiso 0.317(5) 1 calc PR D 2
C83A C 0.7386(3) 0.5469(2) 0.16954(18) 0.030(2) Uiso 0.683(5) 1 d PG D 1
C84A C 0.7148(4) 0.5128(2) 0.09870(19) 0.064(2) Uiso 0.683(5) 1 d PG D 1
H84A H 0.6629 0.4670 0.0773 0.076 Uiso 0.683(5) 1 calc PR D 1
C85A C 0.7668(6) 0.5455(3) 0.05910(18) 0.068(3) Uiso 0.683(5) 1 d PG D 1
H85A H 0.7506 0.5221 0.0107 0.082 Uiso 0.683(5) 1 calc PR D 1
C86A C 0.8427(6) 0.6123(4) 0.0903(3) 0.103(5) Uiso 0.683(5) 1 d PG D 1
H86A H 0.8783 0.6347 0.0633 0.123 Uiso 0.683(5) 1 calc PR D 1
C87A C 0.8665(4) 0.6465(2) 0.1612(3) 0.076(2) Uiso 0.683(5) 1 d PG D 1
H87A H 0.9184 0.6922 0.1825 0.091 Uiso 0.683(5) 1 calc PR D 1
C88A C 0.8144(4) 0.6138(2) 0.20078(19) 0.0577(19) Uiso 0.683(5) 1 d PG D 1
C83B C 0.7376(11) 0.5504(5) 0.1709(6) 0.136(16) Uiso 0.317(5) 1 d PG D 2
C84B C 0.7333(11) 0.5671(7) 0.2396(6) 0.064(4) Uiso 0.317(5) 1 d PG D 2
H84B H 0.6872 0.5338 0.2532 0.077 Uiso 0.317(5) 1 calc PR D 2
C85B C 0.7964(15) 0.6325(9) 0.2883(4) 0.075(9) Uiso 0.317(5) 1 d PG D 2
H85B H 0.7934 0.6439 0.3352 0.090 Uiso 0.317(5) 1 calc PR D 2
C86B C 0.8638(15) 0.6812(7) 0.2684(5) 0.15(3) Uiso 0.317(5) 1 d PG D 2
H86B H 0.9069 0.7259 0.3017 0.182 Uiso 0.317(5) 1 calc PR D 2
C87B C 0.8682(10) 0.6644(5) 0.1998(6) 0.058(4) Uiso 0.317(5) 1 d PG D 2
H87B H 0.9142 0.6977 0.1862 0.069 Uiso 0.317(5) 1 calc PR D 2
C88B C 0.8051(9) 0.5990(5) 0.1510(4) 0.041(3) Uiso 0.317(5) 1 d PG D 2
C89A C 0.9179(6) 0.2052(4) 0.0714(4) 0.046(3) Uiso 0.584(15) 1 d P E 1
H89A H 0.9038 0.2518 0.0735 0.055 Uiso 0.584(15) 1 calc PR E 1
H89B H 0.8751 0.1685 0.0265 0.055 Uiso 0.584(15) 1 calc PR E 1
C90A C 1.0443(6) 0.2074(3) 0.0801(3) 0.0973(19) Uiso 0.584(15) 1 d PD E 1
H90A H 1.0531 0.1580 0.0685 0.117 Uiso 0.584(15) 1 calc PR E 1
H90B H 1.0740 0.2240 0.0455 0.117 Uiso 0.584(15) 1 calc PR E 1
C89B C 0.9462(12) 0.2429(9) 0.1171(9) 0.079(5) Uiso 0.416(15) 1 d P E 2
H89C H 0.9832 0.2826 0.1613 0.095 Uiso 0.416(15) 1 calc PR E 2
H89D H 0.8996 0.2609 0.0875 0.095 Uiso 0.416(15) 1 calc PR E 2
C90B C 1.0443(6) 0.2074(3) 0.0801(3) 0.0973(19) Uiso 0.416(15) 1 d PD E 2
H90C H 1.0757 0.1756 0.0999 0.117 Uiso 0.416(15) 1 calc PR E 2
H90D H 1.0204 0.1845 0.0296 0.117 Uiso 0.416(15) 1 calc PR E 2
O55A O 1.2187(7) 0.2851(5) 0.2746(4) 0.079(3) Uani 0.489(6) 1 d P E 1
O56A O 1.3272(10) 0.3855(5) 0.3326(6) 0.121(4) Uani 0.489(6) 1 d P E 1
N15A N 1.1208(7) 0.2502(4) 0.1455(4) 0.067(3) Uani 0.489(6) 1 d PD E 1
H15A H 1.1291 0.2340 0.1786 0.080 Uiso 0.489(6) 1 calc PR E 1
N16A N 1.2674(16) 0.3444(11) 0.2753(9) 0.124(12) Uani 0.489(6) 1 d P E 1
O55B O 1.2128(8) 0.3887(4) 0.0687(5) 0.095(3) Uani 0.511(6) 1 d P E 2
O56B O 1.3462(8) 0.4777(5) 0.1365(9) 0.206(8) Uani 0.511(6) 1 d P E 2
N15B N 1.1257(8) 0.2863(4) 0.1073(5) 0.090(3) Uani 0.511(6) 1 d PD E 2
H15B H 1.1246 0.3061 0.0768 0.108 Uiso 0.511(6) 1 calc PR E 2
N16B N 1.2754(15) 0.4218(6) 0.1278(10) 0.095(6) Uani 0.511(6) 1 d P E 2
C91A C 1.1828(6) 0.3198(3) 0.1549(4) 0.045(3) Uiso 0.489(6) 1 d PGD E 1
C92A C 1.1804(7) 0.3451(4) 0.1023(3) 0.070(3) Uiso 0.489(6) 1 d PG E 1
H92A H 1.1340 0.3163 0.0581 0.084 Uiso 0.489(6) 1 calc PR E 1
C93A C 1.2459(9) 0.4125(5) 0.1143(4) 0.093(10) Uiso 0.489(6) 1 d PG E 1
H93A H 1.2442 0.4298 0.0783 0.112 Uiso 0.489(6) 1 calc PR E 1
C94A C 1.3138(9) 0.4547(4) 0.1789(5) 0.074(4) Uiso 0.489(6) 1 d PG E 1
H94A H 1.3586 0.5008 0.1870 0.089 Uiso 0.489(6) 1 calc PR E 1
C95A C 1.3162(8) 0.4294(4) 0.2315(4) 0.133(9) Uiso 0.489(6) 1 d PG E 1
H95A H 1.3626 0.4582 0.2757 0.159 Uiso 0.489(6) 1 calc PR E 1
C96A C 1.2507(7) 0.3620(4) 0.2195(3) 0.061(3) Uiso 0.489(6) 1 d PG E 1
C91B C 1.1970(10) 0.3285(6) 0.1699(6) 0.112(7) Uiso 0.511(6) 1 d PGD E 2
C92B C 1.1998(13) 0.3086(7) 0.2261(9) 0.196(10) Uiso 0.511(6) 1 d PG E 2
H92B H 1.1515 0.2648 0.2218 0.236 Uiso 0.511(6) 1 calc PR E 2
C93B C 1.2734(15) 0.3527(9) 0.2884(7) 0.131(16) Uiso 0.511(6) 1 d PG E 2
H93B H 1.2753 0.3391 0.3267 0.157 Uiso 0.511(6) 1 calc PR E 2
C94B C 1.3441(13) 0.4168(8) 0.2946(5) 0.182(9) Uiso 0.511(6) 1 d PG E 2
H94B H 1.3943 0.4469 0.3372 0.218 Uiso 0.511(6) 1 calc PR E 2
C95B C 1.3412(11) 0.4367(5) 0.2385(6) 0.135(9) Uiso 0.511(6) 1 d PG E 2
H95B H 1.3895 0.4804 0.2427 0.163 Uiso 0.511(6) 1 calc PR E 2
C96B C 1.2676(10) 0.3925(7) 0.1762(5) 0.102(4) Uiso 0.511(6) 1 d PG E 2
O200 O 0.4059(4) 0.2047(2) 0.4650(2) 0.1111(15) Uani 1 1 d . . .
C201 C 0.4197(5) 0.2673(3) 0.4920(3) 0.0723(14) Uani 1 1 d . . .
C202 C 0.3968(5) 0.3124(3) 0.4524(3) 0.0867(17) Uani 1 1 d . . .
H20A H 0.4663 0.3511 0.4634 0.130 Uiso 1 1 calc R . .
H20B H 0.3294 0.3325 0.4646 0.130 Uiso 1 1 calc R . .
H20C H 0.3795 0.2834 0.4033 0.130 Uiso 1 1 calc R . .
C200 C 0.4612(7) 0.3028(3) 0.5674(3) 0.115(2) Uani 1 1 d . . .
H20D H 0.4007 0.3250 0.5877 0.173 Uiso 1 1 calc R . .
H20E H 0.5335 0.3394 0.5778 0.173 Uiso 1 1 calc R . .
H20F H 0.4769 0.2676 0.5865 0.173 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C4 O4 C33 117.0(3) . . ?
C6 O6 C41 116.4(3) . . ?
C11 O11 C49 117.1(3) . . ?
C57 O13 C13 120.7(4) . . ?
C18 O18 C65 117.6(3) . . ?
C20 O20 C73 121.1(3) . . ?
C25 O25 C81 116.8(3) . . ?
C89B O27 C27 116.0(6) . . ?
C27 O27 C89A 114.3(4) . . ?
C6 C1 C2 115.9(3) . . ?
C6 C1 C28 119.5(3) . . ?
C2 C1 C28 124.5(3) . . ?
C3 C2 C1 123.4(3) . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 C7 124.6(3) . . ?
C4 C3 C7 117.7(3) . . ?
O4 C4 C5 123.2(3) . . ?
O4 C4 C3 115.5(3) . . ?
C5 C4 C3 121.3(3) . . ?
C6 C5 C4 118.8(3) . . ?
C5 C6 O6 121.0(3) . . ?
C5 C6 C1 122.9(3) . . ?
O6 C6 C1 116.2(3) . . ?
C3 C7 C29 114.2(3) . . ?
C3 C7 C8 110.8(3) . . ?
C29 C7 C8 110.4(3) . . ?
C9 C8 C13 117.6(3) . . ?
C9 C8 C7 123.4(3) . . ?
C13 C8 C7 119.1(3) . . ?
C8 C9 C10 123.5(3) . . ?
C11 C10 C9 116.7(3) . . ?
C11 C10 C14 120.3(3) . . ?
C9 C10 C14 123.0(3) . . ?
C12 C11 O11 122.1(3) . . ?
C12 C11 C10 121.9(3) . . ?
O11 C11 C10 116.1(3) . . ?
C11 C12 C13 119.3(4) . . ?
O13 C13 C12 121.7(3) . . ?
O13 C13 C8 117.3(3) . . ?
C12 C13 C8 121.1(4) . . ?
C10 C14 C15 114.0(3) . . ?
C10 C14 C30 109.9(3) . . ?
C15 C14 C30 113.7(3) . . ?
C16 C15 C20 117.9(3) . . ?
C16 C15 C14 124.2(3) . . ?
C20 C15 C14 117.8(3) . . ?
C15 C16 C17 123.1(3) . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 C21 119.1(3) . . ?
C16 C17 C21 123.6(3) . . ?
C17 C18 O18 117.2(3) . . ?
C17 C18 C19 121.8(3) . . ?
O18 C18 C19 120.9(3) . . ?
C20 C19 C18 119.0(3) . . ?
O20 C20 C19 124.8(3) . . ?
O20 C20 C15 114.3(3) . . ?
C19 C20 C15 120.9(3) . . ?
C17 C21 C22 111.9(3) . . ?
C17 C21 C31 114.1(3) . . ?
C22 C21 C31 110.2(3) . . ?
C27 C22 C23 117.3(3) . . ?
C27 C22 C21 121.2(3) . . ?
C23 C22 C21 121.5(3) . . ?
C22 C23 C24 123.4(3) . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 C28 120.9(3) . . ?
C23 C24 C28 121.9(3) . . ?
C26 C25 O25 122.3(3) . . ?
C26 C25 C24 121.7(3) . . ?
O25 C25 C24 116.0(3) . . ?
C25 C26 C27 119.3(3) . . ?
O27 C27 C22 118.6(3) . . ?
O27 C27 C26 120.1(3) . . ?
C22 C27 C26 121.3(3) . . ?
C24 C28 C1 112.2(3) . . ?
C24 C28 C32 109.0(3) . . ?
C1 C28 C32 114.8(3) . . ?
C35 N1 C34 126.2(4) . . ?
O102 N2 O101 122.4(4) . . ?
O102 N2 C40 118.7(5) . . ?
O101 N2 C40 118.9(4) . . ?
O4 C33 C34 107.7(4) . . ?
N1 C34 C33 113.5(4) . . ?
N1 C35 C40 125.1(4) . . ?
N1 C35 C36 119.8(5) . . ?
C40 C35 C36 115.1(5) . . ?
C37 C36 C35 120.3(5) . . ?
C38 C37 C36 122.8(5) . . ?
C37 C38 C39 118.8(5) . . ?
C40 C39 C38 120.1(5) . . ?
C39 C40 C35 122.9(4) . . ?
C39 C40 N2 115.3(5) . . ?
C35 C40 N2 121.8(4) . . ?
C43 N3 C42 124.3(4) . . ?
O104 N4 O103 120.6(6) . . ?
O104 N4 C48 118.9(7) . . ?
O103 N4 C48 120.5(5) . . ?
O6 C41 C42 107.2(3) . . ?
N3 C42 C41 113.3(4) . . ?
N3 C43 C48 125.3(4) . . ?
N3 C43 C44 119.4(4) . . ?
C48 C43 C44 115.3(4) . . ?
C45 C44 C43 122.5(5) . . ?
C44 C45 C46 120.9(6) . . ?
C47 C46 C45 118.8(6) . . ?
C46 C47 C48 120.3(5) . . ?
C47 C48 C43 122.1(5) . . ?
C47 C48 N4 116.5(5) . . ?
C43 C48 N4 121.4(5) . . ?
C51 N5 C50 125.5(3) . . ?
O105 N6 O106 122.2(4) . . ?
O105 N6 C56 119.1(3) . . ?
O106 N6 C56 118.7(4) . . ?
O11 C49 C50 106.9(3) . . ?
N5 C50 C49 110.1(3) . . ?
N5 C51 C56 123.9(4) . . ?
N5 C51 C52 119.9(4) . . ?
C56 C51 C52 116.1(4) . . ?
C53 C52 C51 121.0(5) . . ?
C52 C53 C54 121.9(5) . . ?
C55 C54 C53 119.0(5) . . ?
C54 C55 C56 119.7(5) . . ?
C55 C56 C51 122.3(4) . . ?
C55 C56 N6 116.5(4) . . ?
C51 C56 N6 121.2(4) . . ?
O13 C57 C58 110.1(5) . . ?
N7B C58 C57 101.5(6) . . ?
N7B C58 N7A 46.8(5) . . ?
C57 C58 N7A 109.4(5) . . ?
C67 N9 C66 124.2(4) . . ?
O110 N10 O109 121.3(5) . . ?
O110 N10 C72 119.4(5) . . ?
O109 N10 C72 119.3(4) . . ?
O18 C65 C66 108.3(4) . . ?
N9 C66 C65 114.3(4) . . ?
N9 C67 C68 121.5(5) . . ?
N9 C67 C72 123.1(5) . . ?
C68 C67 C72 115.4(5) . . ?
C69 C68 C67 122.3(5) . . ?
C70 C69 C68 121.0(6) . . ?
C69 C70 C71 118.6(6) . . ?
C70 C71 C72 121.5(5) . . ?
C71 C72 C67 121.1(5) . . ?
C71 C72 N10 116.3(5) . . ?
C67 C72 N10 122.5(4) . . ?
C75 N11 C74 122.4(3) . . ?
O111 N12 O112 121.3(3) . . ?
O111 N12 C80 120.0(3) . . ?
O112 N12 C80 118.7(4) . . ?
O20 C73 C74 103.7(3) . . ?
N11 C74 C73 110.9(3) . . ?
N11 C75 C80 124.7(4) . . ?
N11 C75 C76 120.6(4) . . ?
C80 C75 C76 114.7(4) . . ?
C77 C76 C75 121.9(4) . . ?
C76 C77 C78 121.7(4) . . ?
C79 C78 C77 118.4(4) . . ?
C78 C79 C80 120.8(4) . . ?
C79 C80 C75 122.4(4) . . ?
C79 C80 N12 116.1(4) . . ?
C75 C80 N12 121.4(4) . . ?
C59A N7A C58 122.0(8) . . ?
O58A N8A O57A 122.8(11) . . ?
O58A N8A C64A 118.9(10) . . ?
O57A N8A C64A 118.0(8) . . ?
C59B N7B C58 119.0(9) . . ?
O58B N8B O57B 127.9(13) . . ?
O58B N8B C64B 117.7(14) . . ?
O57B N8B C64B 114.4(12) . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A N7A 120.8(6) . . ?
C64A C59A N7A 119.1(6) . . ?
C59A C60A C61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A N8A 115.1(5) . . ?
C59A C64A N8A 124.9(5) . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B N7B 120.0(6) . . ?
C64B C59B N7B 120.0(6) . . ?
C59B C60B C61B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B N8B 114.6(8) . . ?
C59B C64B N8B 125.4(8) . . ?
O25 C81 C82 105.1(4) . . ?
C81 C82 N13A 108.5(4) . . ?
C81 C82 N13B 101.6(5) . . ?
N13A C82 N13B 62.1(4) . . ?
O54A N14A O53A 119.9(9) . . ?
O54A N14A C88A 123.0(16) . . ?
O53A N14A C88A 117.1(12) . . ?
C83A N13A C82 115.2(5) . . ?
O54B N14B O53B 119.1(14) . . ?
O54B N14B C88B 123.5(16) . . ?
O53B N14B C88B 117.1(17) . . ?
C83B N13B C82 108.3(8) . . ?
N13A C83A C84A 119.2(4) . . ?
N13A C83A C88A 120.8(4) . . ?
C84A C83A C88A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C88A C87A C86A 120.0 . . ?
C87A C88A C83A 120.0 . . ?
C87A C88A N14A 113.1(9) . . ?
C83A C88A N14A 126.8(9) . . ?
C84B C83B C88B 120.0 . . ?
C84B C83B N13B 117.5(8) . . ?
C88B C83B N13B 122.3(8) . . ?
C85B C84B C83B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C85B C86B C87B 120.0 . . ?
C88B C87B C86B 120.0 . . ?
C87B C88B C83B 120.0 . . ?
C87B C88B N14B 113.4(11) . . ?
C83B C88B N14B 126.5(11) . . ?
O27 C89A C90A 107.0(5) . . ?
N15A C90A C89A 119.4(6) . . ?
C91A N15A C90A 117.9(7) . . ?
O56A N16A O55A 113.0(16) . . ?
O56A N16A C96A 124.5(19) . . ?
O55A N16A C96A 122.3(18) . . ?
O56B N16B O55B 116.3(16) . . ?
O56B N16B C96B 124(2) . . ?
O55B N16B C96B 119.1(12) . . ?
C92A C91A C96A 120.0 . . ?
C92A C91A N15A 122.8(6) . . ?
C96A C91A N15A 117.1(6) . . ?
C91A C92A C93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
N16A C96A C95A 112.3(11) . . ?
N16A C96A C91A 127.6(11) . . ?
C95A C96A C91A 120.0 . . ?
N15B C91B C92B 121.9(11) . . ?
N15B C91B C96B 118.1(11) . . ?
C92B C91B C96B 120.0 . . ?
C93B C92B C91B 120.0 . . ?
C92B C93B C94B 120.0 . . ?
C95B C94B C93B 120.0 . . ?
C94B C95B C96B 120.0 . . ?
N16B C96B C95B 111.4(13) . . ?
N16B C96B C91B 128.6(13) . . ?
C95B C96B C91B 120.0 . . ?
O200 C201 C200 120.0(6) . . ?
O200 C201 C202 122.0(5) . . ?
C200 C201 C202 118.1(5) . . ?
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
O4 C4 1.375(4) . ?
O4 C33 1.432(5) . ?
O6 C6 1.386(4) . ?
O6 C41 1.430(4) . ?
O11 C11 1.386(4) . ?
O11 C49 1.420(4) . ?
O13 C57 1.313(6) . ?
O13 C13 1.381(5) . ?
O18 C18 1.393(4) . ?
O18 C65 1.421(4) . ?
O20 C20 1.361(4) . ?
O20 C73 1.412(4) . ?
O25 C25 1.386(4) . ?
O25 C81 1.425(5) . ?
O27 C89B 1.371(14) . ?
O27 C27 1.381(4) . ?
O27 C89A 1.460(8) . ?
C1 C6 1.388(5) . ?
C1 C2 1.402(5) . ?
C1 C28 1.520(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.390(5) . ?
C3 C7 1.508(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.384(5) . ?
C7 C29 1.516(5) . ?
C7 C8 1.536(5) . ?
C8 C9 1.377(5) . ?
C8 C13 1.394(5) . ?
C9 C10 1.400(5) . ?
C10 C11 1.386(5) . ?
C10 C14 1.513(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.387(6) . ?
C14 C15 1.519(5) . ?
C14 C30 1.532(5) . ?
C15 C16 1.385(5) . ?
C15 C20 1.400(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.384(5) . ?
C17 C21 1.516(5) . ?
C18 C19 1.401(5) . ?
C19 C20 1.387(5) . ?
C21 C22 1.523(5) . ?
C21 C31 1.528(5) . ?
C22 C27 1.385(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.388(5) . ?
C24 C28 1.517(5) . ?
C25 C26 1.378(5) . ?
C26 C27 1.396(5) . ?
C28 C32 1.532(5) . ?
O101 N2 1.258(5) . ?
O102 N2 1.213(5) . ?
N1 C35 1.351(6) . ?
N1 C34 1.437(6) . ?
N2 C40 1.447(6) . ?
C33 C34 1.499(6) . ?
C35 C40 1.420(7) . ?
C35 C36 1.436(6) . ?
C36 C37 1.370(7) . ?
C37 C38 1.368(8) . ?
C38 C39 1.387(7) . ?
C39 C40 1.371(7) . ?
O103 N4 1.237(7) . ?
O104 N4 1.233(7) . ?
N3 C43 1.363(5) . ?
N3 C42 1.453(5) . ?
N4 C48 1.425(7) . ?
C41 C42 1.500(5) . ?
C43 C48 1.401(6) . ?
C43 C44 1.403(6) . ?
C44 C45 1.370(7) . ?
C45 C46 1.378(8) . ?
C46 C47 1.375(9) . ?
C47 C48 1.392(8) . ?
O105 N6 1.233(4) . ?
O106 N6 1.234(4) . ?
N5 C51 1.356(5) . ?
N5 C50 1.454(5) . ?
N6 C56 1.445(5) . ?
C49 C50 1.504(5) . ?
C51 C56 1.410(5) . ?
C51 C52 1.413(6) . ?
C52 C53 1.362(7) . ?
C53 C54 1.390(8) . ?
C54 C55 1.374(7) . ?
C55 C56 1.390(6) . ?
C57 C58 1.507(7) . ?
C58 N7B 1.485(10) . ?
C58 N7A 1.512(9) . ?
O109 N10 1.243(5) . ?
O110 N10 1.234(5) . ?
N9 C67 1.364(6) . ?
N9 C66 1.457(6) . ?
N10 C72 1.445(6) . ?
C65 C66 1.517(6) . ?
C67 C68 1.413(7) . ?
C67 C72 1.414(6) . ?
C68 C69 1.381(8) . ?
C69 C70 1.371(8) . ?
C70 C71 1.375(8) . ?
C71 C72 1.393(7) . ?
O111 N12 1.233(4) . ?
O112 N12 1.235(4) . ?
N11 C75 1.340(5) . ?
N11 C74 1.450(5) . ?
N12 C80 1.438(5) . ?
C73 C74 1.507(5) . ?
C75 C80 1.413(5) . ?
C75 C76 1.421(6) . ?
C76 C77 1.364(6) . ?
C77 C78 1.385(7) . ?
C78 C79 1.367(6) . ?
C79 C80 1.386(6) . ?
O57A N8A 1.220(11) . ?
O58A N8A 1.192(11) . ?
N7A C59A 1.396(10) . ?
N8A C64A 1.470(11) . ?
O57B N8B 1.257(19) . ?
O58B N8B 1.189(15) . ?
N7B C59B 1.398(10) . ?
N8B C64B 1.461(12) . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C60B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C81 C82 1.514(6) . ?
C82 N13A 1.564(8) . ?
C82 N13B 1.664(10) . ?
N14A O54A 1.204(18) . ?
N14A O53A 1.303(19) . ?
N14A C88A 1.400(8) . ?
N13A C83A 1.366(7) . ?
O54B N14B 1.21(2) . ?
O53B N14B 1.29(2) . ?
N14B C88B 1.467(16) . ?
N13B C83B 1.434(12) . ?
C83A C84A 1.3900 . ?
C83A C88A 1.3900 . ?
C84A C85A 1.3900 . ?
C85A C86A 1.3900 . ?
C86A C87A 1.3900 . ?
C87A C88A 1.3900 . ?
C83B C84B 1.3900 . ?
C83B C88B 1.3900 . ?
C84B C85B 1.3900 . ?
C85B C86B 1.3900 . ?
C86B C87B 1.3900 . ?
C87B C88B 1.3900 . ?
C89A C90A 1.470(9) . ?
C90A N15A 1.442(9) . ?
O55A N16A 1.255(19) . ?
O56A N16A 1.25(2) . ?
N15A C91A 1.427(9) . ?
N16A C96A 1.356(18) . ?
O55B N16B 1.26(2) . ?
O56B N16B 1.243(14) . ?
N15B C91B 1.375(11) . ?
N16B C96B 1.368(15) . ?
C91A C92A 1.3900 . ?
C91A C96A 1.3900 . ?
C92A C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C95A C96A 1.3900 . ?
C91B C92B 1.3900 . ?
C91B C96B 1.3900 . ?
C92B C93B 1.3900 . ?
C93B C94B 1.3900 . ?
C94B C95B 1.3900 . ?
C95B C96B 1.3900 . ?
O200 C201 1.188(6) . ?
C201 C200 1.485(8) . ?
C201 C202 1.490(7) . ?
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
N1 H1N O101 0.939(19) 1.87(4) 2.642(5) 138(4) .
N3 H3N O103 0.908(19) 1.92(3) 2.636(6) 134(4) .
N5 H5N O105 0.922(19) 1.87(3) 2.591(4) 134(4) .
N5 H5N O105 0.922(19) 2.34(3) 3.024(5) 131(3) 2_545
N9 H9N O109 0.891(19) 1.97(4) 2.629(5) 130(4) .
N11 H11N O111 0.894(19) 1.99(4) 2.635(4) 128(4) .
N13A H13A O53A 0.88 1.99 2.610(10) 126.4 .
N13B H13B O53B 0.88 2.16 2.703(17) 119.8 .
N13B H13B O58B 0.88 2.46 3.257(14) 151.7 2
N15A H15A O55A 0.88 1.99 2.630(11) 128.4 .
N15B H15B O55B 0.88 1.91 2.623(11) 136.6 .
N7A H7A O57A 0.88 1.94 2.599(12) 130.0 .
N7B H7B O57B 0.88 1.91 2.539(16) 127.2 .
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
C6 C1 C2 C3 0.3(5) . . . . ?
C28 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C7 -175.5(3) . . . . ?
C33 O4 C4 C5 -21.6(5) . . . . ?
C33 O4 C4 C3 159.3(3) . . . . ?
C2 C3 C4 O4 178.4(3) . . . . ?
C7 C3 C4 O4 -5.5(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C7 C3 C4 C5 175.4(3) . . . . ?
O4 C4 C5 C6 -178.7(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 O6 179.1(3) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C41 O6 C6 C5 41.6(5) . . . . ?
C41 O6 C6 C1 -139.6(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C28 C1 C6 C5 179.8(3) . . . . ?
C2 C1 C6 O6 -179.5(3) . . . . ?
C28 C1 C6 O6 0.9(5) . . . . ?
C2 C3 C7 C29 -17.0(5) . . . . ?
C4 C3 C7 C29 167.1(3) . . . . ?
C2 C3 C7 C8 108.4(4) . . . . ?
C4 C3 C7 C8 -67.5(4) . . . . ?
C3 C7 C8 C9 -29.6(5) . . . . ?
C29 C7 C8 C9 97.9(4) . . . . ?
C3 C7 C8 C13 150.6(4) . . . . ?
C29 C7 C8 C13 -81.9(4) . . . . ?
C13 C8 C9 C10 -0.8(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C14 176.9(3) . . . . ?
C49 O11 C11 C12 2.9(6) . . . . ?
C49 O11 C11 C10 -177.2(4) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C14 C10 C11 C12 -176.3(4) . . . . ?
C9 C10 C11 O11 -179.0(3) . . . . ?
C14 C10 C11 O11 3.8(5) . . . . ?
O11 C11 C12 C13 179.2(4) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C57 O13 C13 C12 18.6(8) . . . . ?
C57 O13 C13 C8 -162.7(6) . . . . ?
C11 C12 C13 O13 178.3(4) . . . . ?
C11 C12 C13 C8 -0.3(7) . . . . ?
C9 C8 C13 O13 -177.7(4) . . . . ?
C7 C8 C13 O13 2.1(6) . . . . ?
C9 C8 C13 C12 1.0(6) . . . . ?
C7 C8 C13 C12 -179.2(4) . . . . ?
C11 C10 C14 C15 -147.9(3) . . . . ?
C9 C10 C14 C15 35.1(5) . . . . ?
C11 C10 C14 C30 83.0(4) . . . . ?
C9 C10 C14 C30 -93.9(4) . . . . ?
C10 C14 C15 C16 -110.2(4) . . . . ?
C30 C14 C15 C16 16.9(5) . . . . ?
C10 C14 C15 C20 72.1(4) . . . . ?
C30 C14 C15 C20 -160.9(3) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C17 -177.4(3) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C15 C16 C17 C21 -179.3(3) . . . . ?
C16 C17 C18 O18 -177.1(3) . . . . ?
C21 C17 C18 O18 1.7(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C21 C17 C18 C19 179.1(3) . . . . ?
C65 O18 C18 C17 -125.5(4) . . . . ?
C65 O18 C18 C19 57.2(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
O18 C18 C19 C20 177.4(3) . . . . ?
C73 O20 C20 C19 -1.6(6) . . . . ?
C73 O20 C20 C15 177.8(3) . . . . ?
C18 C19 C20 O20 179.0(3) . . . . ?
C18 C19 C20 C15 -0.4(5) . . . . ?
C16 C15 C20 O20 -179.3(3) . . . . ?
C14 C15 C20 O20 -1.4(5) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C14 C15 C20 C19 178.1(3) . . . . ?
C18 C17 C21 C22 -71.2(4) . . . . ?
C16 C17 C21 C22 107.5(4) . . . . ?
C18 C17 C21 C31 162.8(3) . . . . ?
C16 C17 C21 C31 -18.5(5) . . . . ?
C17 C21 C22 C27 144.9(3) . . . . ?
C31 C21 C22 C27 -87.1(4) . . . . ?
C17 C21 C22 C23 -37.3(5) . . . . ?
C31 C21 C22 C23 90.7(4) . . . . ?
C27 C22 C23 C24 1.2(5) . . . . ?
C21 C22 C23 C24 -176.8(3) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C22 C23 C24 C28 176.8(3) . . . . ?
C81 O25 C25 C26 1.8(5) . . . . ?
C81 O25 C25 C24 -178.4(4) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C28 C24 C25 C26 -178.7(3) . . . . ?
C23 C24 C25 O25 178.8(3) . . . . ?
C28 C24 C25 O25 1.5(5) . . . . ?
O25 C25 C26 C27 -177.6(3) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
C89B O27 C27 C22 164.7(9) . . . . ?
C89A O27 C27 C22 119.9(5) . . . . ?
C89B O27 C27 C26 -15.7(10) . . . . ?
C89A O27 C27 C26 -60.5(6) . . . . ?
C23 C22 C27 O27 179.7(3) . . . . ?
C21 C22 C27 O27 -2.4(5) . . . . ?
C23 C22 C27 C26 0.1(5) . . . . ?
C21 C22 C27 C26 178.0(3) . . . . ?
C25 C26 C27 O27 178.5(3) . . . . ?
C25 C26 C27 C22 -2.0(6) . . . . ?
C25 C24 C28 C1 -145.6(3) . . . . ?
C23 C24 C28 C1 37.2(5) . . . . ?
C25 C24 C28 C32 86.2(4) . . . . ?
C23 C24 C28 C32 -91.0(4) . . . . ?
C6 C1 C28 C24 60.1(4) . . . . ?
C2 C1 C28 C24 -119.5(4) . . . . ?
C6 C1 C28 C32 -174.9(3) . . . . ?
C2 C1 C28 C32 5.6(5) . . . . ?
C4 O4 C33 C34 -168.8(3) . . . . ?
C35 N1 C34 C33 -75.4(6) . . . . ?
O4 C33 C34 N1 -64.4(5) . . . . ?
C34 N1 C35 C40 -176.4(4) . . . . ?
C34 N1 C35 C36 3.1(7) . . . . ?
N1 C35 C36 C37 179.7(5) . . . . ?
C40 C35 C36 C37 -0.7(7) . . . . ?
C35 C36 C37 C38 0.6(8) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C37 C38 C39 C40 -0.2(8) . . . . ?
C38 C39 C40 C35 0.0(7) . . . . ?
C38 C39 C40 N2 178.7(4) . . . . ?
N1 C35 C40 C39 179.9(4) . . . . ?
C36 C35 C40 C39 0.4(6) . . . . ?
N1 C35 C40 N2 1.4(7) . . . . ?
C36 C35 C40 N2 -178.2(4) . . . . ?
O102 N2 C40 C39 1.3(6) . . . . ?
O101 N2 C40 C39 -176.8(4) . . . . ?
O102 N2 C40 C35 179.9(4) . . . . ?
O101 N2 C40 C35 1.8(6) . . . . ?
C6 O6 C41 C42 152.9(3) . . . . ?
C43 N3 C42 C41 73.7(5) . . . . ?
O6 C41 C42 N3 56.8(4) . . . . ?
C42 N3 C43 C48 -165.8(4) . . . . ?
C42 N3 C43 C44 16.5(6) . . . . ?
N3 C43 C44 C45 178.0(5) . . . . ?
C48 C43 C44 C45 0.0(7) . . . . ?
C43 C44 C45 C46 2.0(9) . . . . ?
C44 C45 C46 C47 -1.9(11) . . . . ?
C45 C46 C47 C48 -0.1(11) . . . . ?
C46 C47 C48 C43 2.2(9) . . . . ?
C46 C47 C48 N4 -177.9(6) . . . . ?
N3 C43 C48 C47 -179.9(5) . . . . ?
C44 C43 C48 C47 -2.1(7) . . . . ?
N3 C43 C48 N4 0.2(8) . . . . ?
C44 C43 C48 N4 178.0(5) . . . . ?
O104 N4 C48 C47 -5.9(9) . . . . ?
O103 N4 C48 C47 175.4(6) . . . . ?
O104 N4 C48 C43 174.0(6) . . . . ?
O103 N4 C48 C43 -4.7(9) . . . . ?
C11 O11 C49 C50 175.0(3) . . . . ?
C51 N5 C50 C49 -81.2(5) . . . . ?
O11 C49 C50 N5 178.8(3) . . . . ?
C50 N5 C51 C56 175.4(4) . . . . ?
C50 N5 C51 C52 -7.0(6) . . . . ?
N5 C51 C52 C53 -177.7(5) . . . . ?
C56 C51 C52 C53 0.0(7) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C52 C53 C54 C55 0.4(10) . . . . ?
C53 C54 C55 C56 -0.4(9) . . . . ?
C54 C55 C56 C51 0.1(7) . . . . ?
C54 C55 C56 N6 178.5(5) . . . . ?
N5 C51 C56 C55 177.7(4) . . . . ?
C52 C51 C56 C55 0.1(6) . . . . ?
N5 C51 C56 N6 -0.6(6) . . . . ?
C52 C51 C56 N6 -178.2(4) . . . . ?
O105 N6 C56 C55 178.0(4) . . . . ?
O106 N6 C56 C55 -2.5(6) . . . . ?
O105 N6 C56 C51 -3.7(6) . . . . ?
O106 N6 C56 C51 175.9(4) . . . . ?
C13 O13 C57 C58 175.8(5) . . . . ?
O13 C57 C58 N7B 135.1(7) . . . . ?
O13 C57 C58 N7A -176.9(7) . . . . ?
C18 O18 C65 C66 142.3(4) . . . . ?
C67 N9 C66 C65 85.6(5) . . . . ?
O18 C65 C66 N9 63.7(5) . . . . ?
C66 N9 C67 C68 -0.5(7) . . . . ?
C66 N9 C67 C72 179.8(4) . . . . ?
N9 C67 C68 C69 179.8(4) . . . . ?
C72 C67 C68 C69 -0.5(7) . . . . ?
C67 C68 C69 C70 1.0(8) . . . . ?
C68 C69 C70 C71 -0.6(9) . . . . ?
C69 C70 C71 C72 -0.1(8) . . . . ?
C70 C71 C72 C67 0.5(8) . . . . ?
C70 C71 C72 N10 -178.2(5) . . . . ?
N9 C67 C72 C71 179.5(4) . . . . ?
C68 C67 C72 C71 -0.2(7) . . . . ?
N9 C67 C72 N10 -1.8(7) . . . . ?
C68 C67 C72 N10 178.5(4) . . . . ?
O110 N10 C72 C71 -4.9(7) . . . . ?
O109 N10 C72 C71 175.1(4) . . . . ?
O110 N10 C72 C67 176.4(4) . . . . ?
O109 N10 C72 C67 -3.7(7) . . . . ?
C20 O20 C73 C74 175.0(3) . . . . ?
C75 N11 C74 C73 174.8(4) . . . . ?
O20 C73 C74 N11 -177.0(3) . . . . ?
C74 N11 C75 C80 -180.0(4) . . . . ?
C74 N11 C75 C76 0.4(6) . . . . ?
N11 C75 C76 C77 -179.3(4) . . . . ?
C80 C75 C76 C77 1.0(7) . . . . ?
C75 C76 C77 C78 -0.9(8) . . . . ?
C76 C77 C78 C79 0.2(7) . . . . ?
C77 C78 C79 C80 0.3(7) . . . . ?
C78 C79 C80 C75 -0.1(7) . . . . ?
C78 C79 C80 N12 179.4(4) . . . . ?
N11 C75 C80 C79 179.8(4) . . . . ?
C76 C75 C80 C79 -0.6(6) . . . . ?
N11 C75 C80 N12 0.3(6) . . . . ?
C76 C75 C80 N12 179.9(4) . . . . ?
O111 N12 C80 C79 -174.9(4) . . . . ?
O112 N12 C80 C79 3.4(5) . . . . ?
O111 N12 C80 C75 4.7(6) . . . . ?
O112 N12 C80 C75 -177.0(4) . . . . ?
N7B C58 N7A C59A 13.4(7) . . . . ?
C57 C58 N7A C59A -74.3(9) . . . . ?
C57 C58 N7B C59B 91.4(8) . . . . ?
N7A C58 N7B C59B -14.5(6) . . . . ?
C58 N7A C59A C60A -6.1(9) . . . . ?
C58 N7A C59A C64A 170.7(5) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
N7A C59A C60A C61A 176.7(7) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C62A C63A C64A N8A 178.3(7) . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
N7A C59A C64A C63A -176.8(7) . . . . ?
C60A C59A C64A N8A -178.2(8) . . . . ?
N7A C59A C64A N8A 5.0(8) . . . . ?
O58A N8A C64A C63A -14.0(12) . . . . ?
O57A N8A C64A C63A 171.3(8) . . . . ?
O58A N8A C64A C59A 164.3(9) . . . . ?
O57A N8A C64A C59A -10.4(12) . . . . ?
C58 N7B C59B C60B 7.5(10) . . . . ?
C58 N7B C59B C64B -172.6(5) . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
N7B C59B C60B C61B 179.9(7) . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C62B C63B C64B N8B 178.2(7) . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
N7B C59B C64B C63B -179.9(7) . . . . ?
C60B C59B C64B N8B -178.0(8) . . . . ?
N7B C59B C64B N8B 2.0(9) . . . . ?
O58B N8B C64B C63B 0.9(14) . . . . ?
O57B N8B C64B C63B -178.2(11) . . . . ?
O58B N8B C64B C59B 179.0(9) . . . . ?
O57B N8B C64B C59B -0.1(16) . . . . ?
C25 O25 C81 C82 178.1(4) . . . . ?
O25 C81 C82 N13A 150.1(5) . . . . ?
O25 C81 C82 N13B -145.7(5) . . . . ?
C81 C82 N13A C83A 91.7(6) . . . . ?
N13B C82 N13A C83A -1.9(6) . . . . ?
C81 C82 N13B C83B -105.5(9) . . . . ?
N13A C82 N13B C83B -0.5(8) . . . . ?
C82 N13A C83A C84A -0.8(6) . . . . ?
C82 N13A C83A C88A 177.4(4) . . . . ?
N13A C83A C84A C85A 178.2(5) . . . . ?
C88A C83A C84A C85A 0.0 . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C85A C86A C87A C88A 0.0 . . . . ?
C86A C87A C88A C83A 0.0 . . . . ?
C86A C87A C88A N14A 179.0(6) . . . . ?
N13A C83A C88A C87A -178.2(5) . . . . ?
C84A C83A C88A C87A 0.0 . . . . ?
N13A C83A C88A N14A 2.9(7) . . . . ?
C84A C83A C88A N14A -178.9(6) . . . . ?
O54A N14A C88A C87A 1.0(10) . . . . ?
O53A N14A C88A C87A -178.7(7) . . . . ?
O54A N14A C88A C83A 179.9(6) . . . . ?
O53A N14A C88A C83A 0.3(11) . . . . ?
C82 N13B C83B C84B -4.8(11) . . . . ?
C82 N13B C83B C88B -179.8(7) . . . . ?
C88B C83B C84B C85B 0.0 . . . . ?
N13B C83B C84B C85B -175.1(13) . . . . ?
C83B C84B C85B C86B 0.0 . . . . ?
C84B C85B C86B C87B 0.0 . . . . ?
C85B C86B C87B C88B 0.0 . . . . ?
C86B C87B C88B C83B 0.0 . . . . ?
C86B C87B C88B N14B 176.6(11) . . . . ?
C84B C83B C88B C87B 0.0 . . . . ?
N13B C83B C88B C87B 174.9(14) . . . . ?
C84B C83B C88B N14B -176.2(13) . . . . ?
N13B C83B C88B N14B -1.3(13) . . . . ?
O54B N14B C88B C87B -5.4(19) . . . . ?
O53B N14B C88B C87B -179.0(11) . . . . ?
O54B N14B C88B C83B 171.0(12) . . . . ?
O53B N14B C88B C83B -2.6(16) . . . . ?
C89B O27 C89A C90A 69.8(10) . . . . ?
C27 O27 C89A C90A 172.0(5) . . . . ?
O27 C89A C90A N15A -51.6(8) . . . . ?
C89A C90A N15A C91A -96.7(8) . . . . ?
C90A N15A C91A C92A -5.9(10) . . . . ?
C90A N15A C91A C96A 176.3(6) . . . . ?
C96A C91A C92A C93A 0.0 . . . . ?
N15A C91A C92A C93A -177.8(8) . . . . ?
C91A C92A C93A C94A 0.0 . . . . ?
C92A C93A C94A C95A 0.0 . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
O56A N16A C96A C95A 5.2(15) . . . . ?
O55A N16A C96A C95A -178.1(10) . . . . ?
O56A N16A C96A C91A -178.0(10) . . . . ?
O55A N16A C96A C91A -1.3(17) . . . . ?
C94A C95A C96A N16A 177.1(9) . . . . ?
C94A C95A C96A C91A 0.0 . . . . ?
C92A C91A C96A N16A -176.6(10) . . . . ?
N15A C91A C96A N16A 1.3(11) . . . . ?
C92A C91A C96A C95A 0.0 . . . . ?
N15A C91A C96A C95A 177.9(7) . . . . ?
N15B C91B C92B C93B 179.8(12) . . . . ?
C96B C91B C92B C93B 0.0 . . . . ?
C91B C92B C93B C94B 0.0 . . . . ?
C92B C93B C94B C95B 0.0 . . . . ?
C93B C94B C95B C96B 0.0 . . . . ?
O56B N16B C96B C95B 5.7(15) . . . . ?
O55B N16B C96B C95B -179.0(9) . . . . ?
O56B N16B C96B C91B -175.7(10) . . . . ?
O55B N16B C96B C91B -0.4(16) . . . . ?
C94B C95B C96B N16B 178.8(11) . . . . ?
C94B C95B C96B C91B 0.0 . . . . ?
N15B C91B C96B N16B 1.6(14) . . . . ?
C92B C91B C96B N16B -178.5(13) . . . . ?
N15B C91B C96B C95B -179.8(11) . . . . ?
C92B C91B C96B C95B 0.0 . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190565
