#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151665.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_7151665
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            'C102 H107 N17 O24'
_chemical_formula_weight         1955.05
_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                115.0720(10)
_cell_angle_beta                 96.5780(10)
_cell_angle_gamma                99.681(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0137(3)
_cell_length_b                   20.2750(4)
_cell_length_c                   22.8339(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4857.30(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23282
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         16813
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0651
_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)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                11874
_reflns_number_total             16813
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0OB00602E.TXT
_cod_data_source_block           2D
_cod_original_cell_volume        4857.30(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151665
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 0.83518(15) 0.95153(11) 0.19644(9) 0.0359(4) Uani 1 1 d . . .
O6 O 0.53822(14) 0.75968(10) 0.19620(9) 0.0333(4) Uani 1 1 d . . .
O11 O 0.78018(14) 1.25457(10) 0.33114(9) 0.0319(4) Uani 1 1 d . . .
O13 O 1.06667(14) 1.10836(11) 0.29181(10) 0.0377(5) Uani 1 1 d . . .
O18 O 0.26515(14) 0.90931(10) 0.23683(9) 0.0324(4) Uani 1 1 d . . .
O20 O 0.55666(15) 1.11340(11) 0.24827(9) 0.0356(4) Uani 1 1 d . . .
O25 O 0.44647(15) 0.66558(10) 0.28335(10) 0.0381(5) Uani 1 1 d . . .
O27 O 0.16460(14) 0.81560(10) 0.32891(10) 0.0335(4) Uani 1 1 d . . .
C1 C 0.6857(2) 0.83683(14) 0.29390(12) 0.0251(5) Uani 1 1 d . . .
C2 C 0.7854(2) 0.89555(14) 0.32353(13) 0.0263(5) Uani 1 1 d . . .
H2 H 0.8210 0.9094 0.3678 0.032 Uiso 1 1 calc R . .
C3 C 0.8354(2) 0.93472(14) 0.29215(13) 0.0278(6) Uani 1 1 d . . .
C4 C 0.7824(2) 0.91290(15) 0.22662(13) 0.0300(6) Uani 1 1 d . . .
C5 C 0.6832(2) 0.85584(16) 0.19563(13) 0.0329(6) Uani 1 1 d . . .
H5 H 0.6478 0.8419 0.1513 0.039 Uiso 1 1 calc R . .
C6 C 0.6354(2) 0.81892(15) 0.22918(13) 0.0300(6) Uani 1 1 d . . .
C7 C 0.9378(2) 1.00223(15) 0.32582(13) 0.0297(6) Uani 1 1 d . . .
H7 H 0.9968 0.9927 0.2976 0.036 Uiso 1 1 calc R . .
C8 C 0.8997(2) 1.07139(14) 0.32791(13) 0.0284(6) Uani 1 1 d . . .
C9 C 0.7965(2) 1.08554(14) 0.34663(12) 0.0265(5) Uani 1 1 d . . .
H9 H 0.7516 1.0516 0.3584 0.032 Uiso 1 1 calc R . .
C10 C 0.7556(2) 1.14651(14) 0.34909(12) 0.0251(5) Uani 1 1 d . . .
C11 C 0.8209(2) 1.19456(14) 0.32974(12) 0.0271(5) Uani 1 1 d . . .
C12 C 0.9234(2) 1.18131(15) 0.30960(13) 0.0303(6) Uani 1 1 d . . .
H12 H 0.9663 1.2136 0.2954 0.036 Uiso 1 1 calc R . .
C13 C 0.9632(2) 1.12116(15) 0.31015(13) 0.0292(6) Uani 1 1 d . . .
C14 C 0.6480(2) 1.16253(14) 0.37668(12) 0.0259(5) Uani 1 1 d . . .
H14 H 0.6275 1.2038 0.3679 0.031 Uiso 1 1 calc R . .
C15 C 0.54563(19) 1.09463(14) 0.34105(12) 0.0235(5) Uani 1 1 d . . .
C16 C 0.4921(2) 1.05472(14) 0.37095(12) 0.0248(5) Uani 1 1 d . . .
H16 H 0.5218 1.0696 0.4162 0.030 Uiso 1 1 calc R . .
C17 C 0.39634(19) 0.99344(14) 0.33738(12) 0.0247(5) Uani 1 1 d . . .
C18 C 0.3575(2) 0.97139(14) 0.27052(12) 0.0262(5) Uani 1 1 d . . .
C19 C 0.4094(2) 1.00897(15) 0.23814(13) 0.0285(6) Uani 1 1 d . . .
H19 H 0.3820 0.9927 0.1924 0.034 Uiso 1 1 calc R . .
C20 C 0.5021(2) 1.07066(15) 0.27409(12) 0.0267(5) Uani 1 1 d . . .
C21 C 0.3351(2) 0.95058(14) 0.37017(12) 0.0249(5) Uani 1 1 d . . .
H21 H 0.2503 0.9411 0.3538 0.030 Uiso 1 1 calc R . .
C22 C 0.3626(2) 0.87442(14) 0.34917(12) 0.0248(5) Uani 1 1 d . . .
C23 C 0.4758(2) 0.86646(14) 0.34885(12) 0.0260(5) Uani 1 1 d . . .
H23 H 0.5359 0.9104 0.3635 0.031 Uiso 1 1 calc R . .
C24 C 0.5057(2) 0.79813(15) 0.32843(12) 0.0267(5) Uani 1 1 d . . .
C25 C 0.4164(2) 0.73367(15) 0.30680(13) 0.0293(6) Uani 1 1 d . . .
C26 C 0.3032(2) 0.73951(15) 0.30747(13) 0.0311(6) Uani 1 1 d . . .
H26 H 0.2433 0.6956 0.2933 0.037 Uiso 1 1 calc R . .
C27 C 0.2767(2) 0.80846(15) 0.32852(13) 0.0269(5) Uani 1 1 d . . .
C28 C 0.6313(2) 0.79402(14) 0.32825(12) 0.0263(5) Uani 1 1 d . . .
H28 H 0.6317 0.7401 0.3021 0.032 Uiso 1 1 calc R . .
C29 C 0.9957(2) 1.01574(16) 0.39503(14) 0.0370(7) Uani 1 1 d . . .
H29A H 0.9414 1.0301 0.4252 0.044 Uiso 1 1 calc R . .
H29B H 1.0123 0.9684 0.3923 0.044 Uiso 1 1 calc R . .
C30 C 1.1073(3) 1.07682(18) 0.42378(17) 0.0475(8) Uani 1 1 d . . .
H30A H 1.1636 1.0612 0.3959 0.071 Uiso 1 1 calc R . .
H30B H 1.1385 1.0851 0.4686 0.071 Uiso 1 1 calc R . .
H30C H 1.0919 1.1234 0.4253 0.071 Uiso 1 1 calc R . .
C31 C 0.6790(2) 1.19273(16) 0.45211(13) 0.0334(6) Uani 1 1 d . . .
H31A H 0.6871 1.1505 0.4621 0.040 Uiso 1 1 calc R . .
H31B H 0.7551 1.2292 0.4691 0.040 Uiso 1 1 calc R . .
C32 C 0.5932(3) 1.2302(2) 0.48860(16) 0.0522(8) Uani 1 1 d . . .
H32A H 0.5920 1.2760 0.4840 0.078 Uiso 1 1 calc R . .
H32B H 0.6154 1.2430 0.5355 0.078 Uiso 1 1 calc R . .
H32C H 0.5163 1.1960 0.4701 0.078 Uiso 1 1 calc R . .
C33 C 0.3588(2) 0.99566(15) 0.44594(12) 0.0278(6) Uani 1 1 d . . .
H33A H 0.4412 1.0028 0.4641 0.033 Uiso 1 1 calc R . .
H33B H 0.3440 1.0459 0.4576 0.033 Uiso 1 1 calc R . .
C34 C 0.2847(3) 0.95753(17) 0.47785(14) 0.0393(7) Uani 1 1 d . . .
H34A H 0.2029 0.9511 0.4607 0.059 Uiso 1 1 calc R . .
H34B H 0.3030 0.9886 0.5259 0.059 Uiso 1 1 calc R . .
H34C H 0.3004 0.9083 0.4675 0.059 Uiso 1 1 calc R . .
C35 C 0.6970(2) 0.82034(16) 0.39952(13) 0.0303(6) Uani 1 1 d . . .
H35A H 0.7791 0.8195 0.3992 0.036 Uiso 1 1 calc R . .
H35B H 0.6938 0.8727 0.4272 0.036 Uiso 1 1 calc R . .
C36 C 0.6473(2) 0.77158(19) 0.42985(15) 0.0426(7) Uani 1 1 d . . .
H36A H 0.5684 0.7760 0.4342 0.064 Uiso 1 1 calc R . .
H36B H 0.6950 0.7880 0.4736 0.064 Uiso 1 1 calc R . .
H36C H 0.6464 0.7192 0.4014 0.064 Uiso 1 1 calc R . .
O101 O 1.17009(18) 1.04475(13) 0.14279(11) 0.0529(6) Uani 1 1 d . . .
O102 O 1.2699(2) 0.99494(16) 0.07066(14) 0.0720(8) Uani 1 1 d . . .
N1 N 0.9432(2) 1.00171(17) 0.11283(13) 0.0463(6) Uani 1 1 d D . .
H1N H 1.007(2) 1.0301(17) 0.1435(14) 0.056 Uiso 1 1 d D . .
N2 N 1.1762(2) 0.99892(15) 0.08708(14) 0.0451(6) Uani 1 1 d . . .
C37 C 0.7662(2) 0.9499(2) 0.14024(16) 0.0454(8) Uani 1 1 d . . .
H37A H 0.6902 0.9590 0.1494 0.055 Uiso 1 1 calc R . .
H37B H 0.7536 0.9004 0.1014 0.055 Uiso 1 1 calc R . .
C38 C 0.8309(3) 1.0106(2) 0.12723(17) 0.0477(8) Uani 1 1 d . . .
H38A H 0.7837 1.0119 0.0894 0.057 Uiso 1 1 calc R . .
H38B H 0.8409 1.0594 0.1664 0.057 Uiso 1 1 calc R . .
C39 C 0.9620(3) 0.95433(17) 0.05405(15) 0.0414(7) Uani 1 1 d . . .
C40 C 0.8676(3) 0.90536(19) 0.00140(16) 0.0496(8) Uani 1 1 d . . .
H40 H 0.7911 0.9064 0.0078 0.060 Uiso 1 1 calc R . .
C41 C 0.8849(3) 0.8565(2) -0.05845(17) 0.0562(9) Uani 1 1 d . . .
H41 H 0.8197 0.8247 -0.0926 0.067 Uiso 1 1 calc R . .
C42 C 0.9937(3) 0.8522(2) -0.07056(17) 0.0546(9) Uani 1 1 d . . .
H42 H 1.0037 0.8173 -0.1122 0.065 Uiso 1 1 calc R . .
C43 C 1.0874(3) 0.89930(19) -0.02139(16) 0.0498(8) Uani 1 1 d . . .
H43 H 1.1631 0.8975 -0.0292 0.060 Uiso 1 1 calc R . .
C44 C 1.0729(2) 0.94969(17) 0.03982(15) 0.0404(7) Uani 1 1 d . . .
O103 O 0.5847(2) 0.7423(2) 0.00965(15) 0.0849(9) Uani 1 1 d . . .
O104 O 0.6021(3) 0.6657(3) -0.08669(15) 0.1224(15) Uani 1 1 d . . .
N3 N 0.4212(2) 0.70102(16) 0.06332(12) 0.0449(6) Uani 1 1 d D . .
H3N H 0.486(2) 0.7324(17) 0.0671(17) 0.054 Uiso 1 1 d D . .
N4 N 0.5468(3) 0.6833(3) -0.04221(17) 0.0771(11) Uani 1 1 d . . .
C45 C 0.4340(2) 0.77990(17) 0.17855(14) 0.0359(6) Uani 1 1 d . . .
H45A H 0.4532 0.8239 0.1698 0.043 Uiso 1 1 calc R . .
H45B H 0.3914 0.7927 0.2150 0.043 Uiso 1 1 calc R . .
C46 C 0.3624(2) 0.71346(18) 0.11780(13) 0.0393(7) Uani 1 1 d . . .
H46A H 0.3503 0.6685 0.1256 0.047 Uiso 1 1 calc R . .
H46B H 0.2860 0.7224 0.1069 0.047 Uiso 1 1 calc R . .
C47 C 0.3808(3) 0.6442(2) 0.00105(15) 0.0487(8) Uani 1 1 d . . .
C48 C 0.2759(3) 0.5915(2) -0.01367(17) 0.0606(10) Uani 1 1 d . . .
H48 H 0.2349 0.5957 0.0205 0.073 Uiso 1 1 calc R . .
C49 C 0.2317(4) 0.5341(2) -0.0763(2) 0.0782(13) Uani 1 1 d . . .
H49 H 0.1601 0.5000 -0.0849 0.094 Uiso 1 1 calc R . .
C50 C 0.2900(5) 0.5252(3) -0.1271(2) 0.0943(16) Uani 1 1 d . . .
H50 H 0.2591 0.4850 -0.1701 0.113 Uiso 1 1 calc R . .
C51 C 0.3932(5) 0.5752(3) -0.1146(2) 0.0811(14) Uani 1 1 d . . .
H51 H 0.4332 0.5697 -0.1493 0.097 Uiso 1 1 calc R . .
C52 C 0.4391(3) 0.6336(2) -0.05149(16) 0.0588(10) Uani 1 1 d . . .
O105 O 1.0682(2) 1.55348(15) 0.48198(14) 0.0747(8) Uani 1 1 d . . .
O106 O 1.1878(2) 1.63172(15) 0.46459(16) 0.0883(9) Uani 1 1 d . . .
N5 N 0.8981(2) 1.45393(15) 0.38756(15) 0.0492(7) Uani 1 1 d D . .
H5N H 0.933(3) 1.4716(19) 0.4303(10) 0.059 Uiso 1 1 d D . .
N6 N 1.1032(2) 1.57854(16) 0.44470(17) 0.0621(8) Uani 1 1 d . . .
C53 C 0.8653(2) 1.31915(15) 0.34198(15) 0.0359(6) Uani 1 1 d . . .
H53A H 0.8933 1.3110 0.3009 0.043 Uiso 1 1 calc R . .
H53B H 0.9320 1.3290 0.3769 0.043 Uiso 1 1 calc R . .
C54 C 0.8103(2) 1.38461(16) 0.36294(17) 0.0443(7) Uani 1 1 d . . .
H54A H 0.7543 1.3791 0.3248 0.053 Uiso 1 1 calc R . .
H54B H 0.7679 1.3858 0.3980 0.053 Uiso 1 1 calc R . .
C55 C 0.9480(3) 1.48117(18) 0.34952(19) 0.0493(8) Uani 1 1 d . . .
C56 C 0.9053(3) 1.4505(2) 0.28093(19) 0.0563(9) Uani 1 1 d . . .
H56 H 0.8421 1.4076 0.2602 0.068 Uiso 1 1 calc R . .
C57 C 0.9522(3) 1.4807(2) 0.2435(2) 0.0669(10) Uani 1 1 d . . .
H57 H 0.9199 1.4590 0.1976 0.080 Uiso 1 1 calc R . .
C58 C 1.0466(3) 1.5427(2) 0.2712(2) 0.0676(11) Uani 1 1 d . . .
H58 H 1.0784 1.5632 0.2446 0.081 Uiso 1 1 calc R . .
C59 C 1.0922(3) 1.5731(2) 0.3367(2) 0.0595(10) Uani 1 1 d . . .
H59 H 1.1562 1.6154 0.3561 0.071 Uiso 1 1 calc R . .
C60 C 1.0468(3) 1.54337(18) 0.37600(19) 0.0512(8) Uani 1 1 d . . .
O107 O 1.4773(3) 1.35240(17) 0.44092(13) 0.0811(9) Uani 1 1 d . . .
O108 O 1.5825(2) 1.43843(14) 0.42546(14) 0.0723(8) Uani 1 1 d . . .
N7 N 1.3616(2) 1.22610(16) 0.34008(14) 0.0483(7) Uani 1 1 d D . .
H7N H 1.381(3) 1.2685(15) 0.3801(12) 0.058 Uiso 1 1 d D . .
N8 N 1.5140(2) 1.37676(17) 0.40379(15) 0.0570(7) Uani 1 1 d . . .
C61 C 1.1536(2) 1.17476(17) 0.30851(18) 0.0444(7) Uani 1 1 d . . .
H61A H 1.1493 1.2152 0.3515 0.053 Uiso 1 1 calc R . .
H61B H 1.1414 1.1922 0.2743 0.053 Uiso 1 1 calc R . .
C62 C 1.2708(2) 1.15657(17) 0.31276(18) 0.0455(8) Uani 1 1 d . . .
H62A H 1.2775 1.1314 0.3414 0.055 Uiso 1 1 calc R . .
H62B H 1.2793 1.1221 0.2682 0.055 Uiso 1 1 calc R . .
C63 C 1.3971(2) 1.26216(17) 0.30508(16) 0.0404(7) Uani 1 1 d . . .
C64 C 1.3613(3) 1.2280(2) 0.23532(17) 0.0496(8) Uani 1 1 d . . .
H64 H 1.3066 1.1809 0.2136 0.060 Uiso 1 1 calc R . .
C65 C 1.4032(3) 1.2607(2) 0.19870(18) 0.0590(9) Uani 1 1 d . . .
H65 H 1.3797 1.2351 0.1519 0.071 Uiso 1 1 calc R . .
C66 C 1.4798(3) 1.3311(2) 0.22842(19) 0.0600(10) Uani 1 1 d . . .
H66 H 1.5082 1.3537 0.2024 0.072 Uiso 1 1 calc R . .
C67 C 1.5132(3) 1.36681(19) 0.29538(18) 0.0500(8) Uani 1 1 d . . .
H67 H 1.5639 1.4154 0.3165 0.060 Uiso 1 1 calc R . .
C68 C 1.4745(2) 1.33347(18) 0.33267(17) 0.0446(8) Uani 1 1 d . . .
O109 O 0.12270(19) 0.67216(13) 0.17266(11) 0.0517(6) Uani 1 1 d . . .
O110 O 0.0601(3) 0.56301(15) 0.09197(14) 0.0904(10) Uani 1 1 d . . .
N9 N 0.0643(2) 0.78824(14) 0.16727(13) 0.0428(6) Uani 1 1 d D . .
H9N H 0.101(3) 0.7661(18) 0.1873(15) 0.051 Uiso 1 1 d D . .
N10 N 0.0675(2) 0.63027(15) 0.11574(13) 0.0468(6) Uani 1 1 d . . .
C69 C 0.1701(2) 0.91691(17) 0.19894(15) 0.0404(7) Uani 1 1 d . . .
H69A H 0.1812 0.9025 0.1532 0.048 Uiso 1 1 calc R . .
H69B H 0.1635 0.9696 0.2188 0.048 Uiso 1 1 calc R . .
C70 C 0.0635(2) 0.86656(17) 0.19852(18) 0.0489(8) Uani 1 1 d . . .
H70A H 0.0548 0.8811 0.2447 0.059 Uiso 1 1 calc R . .
H70B H -0.0043 0.8739 0.1751 0.059 Uiso 1 1 calc R . .
C71 C 0.0129(2) 0.73770(16) 0.10407(15) 0.0386(7) Uani 1 1 d . . .
C72 C -0.0469(3) 0.7596(2) 0.06045(18) 0.0554(9) Uani 1 1 d . . .
H72 H -0.0488 0.8108 0.0755 0.066 Uiso 1 1 calc R . .
C73 C -0.1018(3) 0.7087(2) -0.0027(2) 0.0649(10) Uani 1 1 d . . .
H73 H -0.1416 0.7252 -0.0303 0.078 Uiso 1 1 calc R . .
C74 C -0.1007(3) 0.6338(2) -0.02720(18) 0.0681(11) Uani 1 1 d . . .
H74 H -0.1388 0.5993 -0.0713 0.082 Uiso 1 1 calc R . .
C75 C -0.0442(3) 0.6099(2) 0.01258(16) 0.0538(9) Uani 1 1 d . . .
H75 H -0.0430 0.5585 -0.0038 0.065 Uiso 1 1 calc R . .
C76 C 0.0118(3) 0.66086(17) 0.07739(14) 0.0406(7) Uani 1 1 d . . .
O111 O 0.4711(2) 1.07085(15) -0.02062(11) 0.0663(7) Uani 1 1 d . . .
O112 O 0.5251(2) 1.10578(14) -0.09126(10) 0.0556(6) Uani 1 1 d . . .
N11 N 0.5868(2) 1.13756(15) 0.10302(12) 0.0429(6) Uani 1 1 d D . .
H11N H 0.532(2) 1.0978(14) 0.0746(14) 0.052 Uiso 1 1 d D . .
N12 N 0.5395(2) 1.11115(15) -0.03523(12) 0.0454(6) Uani 1 1 d . . .
C77 C 0.5268(2) 1.09210(16) 0.17997(13) 0.0327(6) Uani 1 1 d . . .
H77A H 0.4461 1.0939 0.1673 0.039 Uiso 1 1 calc R . .
H77B H 0.5359 1.0409 0.1532 0.039 Uiso 1 1 calc R . .
C78 C 0.6109(2) 1.14965(17) 0.17107(13) 0.0370(7) Uani 1 1 d . . .
H78A H 0.6047 1.2006 0.2009 0.044 Uiso 1 1 calc R . .
H78B H 0.6907 1.1458 0.1828 0.044 Uiso 1 1 calc R . .
C79 C 0.6551(2) 1.17752(17) 0.08020(14) 0.0375(7) Uani 1 1 d . . .
C80 C 0.7526(3) 1.23474(18) 0.12326(15) 0.0443(7) Uani 1 1 d . . .
H80 H 0.7672 1.2464 0.1688 0.053 Uiso 1 1 calc R . .
C81 C 0.8266(3) 1.2737(2) 0.10133(17) 0.0514(8) Uani 1 1 d . . .
H81 H 0.8913 1.3117 0.1319 0.062 Uiso 1 1 calc R . .
C82 C 0.8092(3) 1.2593(2) 0.03579(17) 0.0507(8) Uani 1 1 d . . .
H82 H 0.8619 1.2865 0.0212 0.061 Uiso 1 1 calc R . .
C83 C 0.7151(3) 1.20530(19) -0.00774(16) 0.0449(8) Uani 1 1 d . . .
H83 H 0.7022 1.1950 -0.0529 0.054 Uiso 1 1 calc R . .
C84 C 0.6378(2) 1.16514(17) 0.01375(14) 0.0383(7) Uani 1 1 d . . .
O113 O 0.1601(2) 0.34584(14) 0.17578(12) 0.0647(7) Uani 1 1 d . . .
O114 O 0.0746(2) 0.29679(14) 0.23145(13) 0.0660(7) Uani 1 1 d . . .
N13 N 0.3256(2) 0.46914(15) 0.23572(14) 0.0462(6) Uani 1 1 d D . .
H13N H 0.284(3) 0.4293(15) 0.1993(12) 0.055 Uiso 1 1 d D . .
N14 N 0.1488(2) 0.34529(15) 0.22898(14) 0.0476(6) Uani 1 1 d . . .
C85 C 0.3553(3) 0.60040(17) 0.26043(18) 0.0468(8) Uani 1 1 d . . .
H85A H 0.2986 0.5968 0.2235 0.056 Uiso 1 1 calc R . .
H85B H 0.3150 0.6028 0.2965 0.056 Uiso 1 1 calc R . .
C86 C 0.4069(3) 0.53256(17) 0.2373(2) 0.0524(8) Uani 1 1 d . . .
H86A H 0.4225 0.5199 0.1926 0.063 Uiso 1 1 calc R . .
H86B H 0.4808 0.5439 0.2677 0.063 Uiso 1 1 calc R . .
C87 C 0.3059(2) 0.46261(17) 0.29005(15) 0.0410(7) Uani 1 1 d . . .
C88 C 0.3702(3) 0.5161(2) 0.35351(18) 0.0545(9) Uani 1 1 d . . .
H88 H 0.4257 0.5579 0.3575 0.065 Uiso 1 1 calc R . .
C89 C 0.3549(4) 0.5093(2) 0.40878(19) 0.0671(11) Uani 1 1 d . . .
H89 H 0.4020 0.5455 0.4502 0.081 Uiso 1 1 calc R . .
C90 C 0.2725(4) 0.4511(2) 0.40655(19) 0.0678(11) Uani 1 1 d . . .
H90 H 0.2621 0.4479 0.4460 0.081 Uiso 1 1 calc R . .
C91 C 0.2063(3) 0.3983(2) 0.34671(17) 0.0532(8) Uani 1 1 d . . .
H91 H 0.1494 0.3582 0.3445 0.064 Uiso 1 1 calc R . .
C92 C 0.2218(2) 0.40286(16) 0.28937(14) 0.0391(7) Uani 1 1 d . . .
O115 O -0.27936(19) 0.59852(13) 0.28103(12) 0.0555(6) Uani 1 1 d . . .
O116 O -0.3301(2) 0.52750(16) 0.32558(16) 0.0840(9) Uani 1 1 d . . .
N15 N -0.10836(18) 0.71738(14) 0.34254(12) 0.0361(5) Uani 1 1 d D . .
H15N H -0.155(2) 0.6840(15) 0.3038(11) 0.043 Uiso 1 1 d D . .
N16 N -0.2698(2) 0.58452(15) 0.32858(15) 0.0476(7) Uani 1 1 d . . .
C93 C 0.0853(2) 0.75447(15) 0.32873(14) 0.0328(6) Uani 1 1 d . . .
H93A H 0.1186 0.7408 0.3625 0.039 Uiso 1 1 calc R . .
H93B H 0.0687 0.7101 0.2850 0.039 Uiso 1 1 calc R . .
C94 C -0.0240(2) 0.77925(16) 0.34388(16) 0.0375(7) Uani 1 1 d . . .
H94A H -0.0071 0.8231 0.3880 0.045 Uiso 1 1 calc R . .
H94B H -0.0556 0.7943 0.3107 0.045 Uiso 1 1 calc R . .
C95 C -0.1089(2) 0.69872(16) 0.39251(14) 0.0352(6) Uani 1 1 d . . .
C96 C -0.0315(3) 0.74290(19) 0.45431(15) 0.0448(7) Uani 1 1 d . . .
H96 H 0.0242 0.7854 0.4598 0.054 Uiso 1 1 calc R . .
C97 C -0.0344(3) 0.7265(2) 0.50556(18) 0.0576(9) Uani 1 1 d . . .
H97 H 0.0196 0.7577 0.5460 0.069 Uiso 1 1 calc R . .
C98 C -0.1144(3) 0.6651(2) 0.50094(19) 0.0633(10) Uani 1 1 d . . .
H98 H -0.1161 0.6551 0.5379 0.076 Uiso 1 1 calc R . .
C99 C -0.1902(3) 0.6195(2) 0.44213(19) 0.0549(9) Uani 1 1 d . . .
H99 H -0.2448 0.5771 0.4379 0.066 Uiso 1 1 calc R . .
C100 C -0.1874(2) 0.63517(17) 0.38878(15) 0.0391(7) Uani 1 1 d . . .
N50A N 0.1672(4) 0.3261(3) -0.1928(2) 0.0786(13) Uiso 0.827(5) 1 d P A 1
C50A C 0.2269(3) 0.3353(2) -0.15322(19) 0.0448(10) Uiso 0.827(5) 1 d P A 1
C55A C 0.3125(6) 0.3529(4) -0.0949(3) 0.124(2) Uiso 0.827(5) 1 d P A 1
H55A H 0.3901 0.3616 -0.1039 0.187 Uiso 0.827(5) 1 calc PR A 1
H55B H 0.3007 0.3109 -0.0838 0.187 Uiso 0.827(5) 1 calc PR A 1
H55C H 0.3045 0.3982 -0.0577 0.187 Uiso 0.827(5) 1 calc PR A 1
N50B N 0.4712(11) 0.4782(8) -0.0188(6) 0.040(4) Uiso 0.173(5) 1 d P . 2
C50B C 0.383(2) 0.4275(11) -0.0485(11) 0.078(7) Uiso 0.173(5) 1 d PD A 2
C55B C 0.3125(6) 0.3529(4) -0.0949(3) 0.124(2) Uiso 0.173(5) 1 d PD A 2
H55D H 0.2612 0.3566 -0.1294 0.187 Uiso 0.173(5) 1 calc PR A 2
H55E H 0.2662 0.3322 -0.0712 0.187 Uiso 0.173(5) 1 calc PR A 2
H55F H 0.3627 0.3200 -0.1152 0.187 Uiso 0.173(5) 1 calc PR A 2
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 C37 117.0(2) . . ?
C6 O6 C45 115.4(2) . . ?
C11 O11 C53 116.09(19) . . ?
C13 O13 C61 114.7(2) . . ?
C18 O18 C69 117.3(2) . . ?
C20 O20 C77 120.1(2) . . ?
C25 O25 C85 116.8(2) . . ?
C27 O27 C93 115.59(19) . . ?
C6 C1 C2 116.2(2) . . ?
C6 C1 C28 119.9(2) . . ?
C2 C1 C28 123.9(2) . . ?
C3 C2 C1 124.0(2) . . ?
C2 C3 C4 117.1(2) . . ?
C2 C3 C7 124.0(2) . . ?
C4 C3 C7 118.7(2) . . ?
O4 C4 C5 123.3(2) . . ?
O4 C4 C3 115.8(2) . . ?
C5 C4 C3 120.9(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 O6 119.0(2) . . ?
C5 C6 C1 121.8(2) . . ?
O6 C6 C1 119.1(2) . . ?
C3 C7 C8 109.03(19) . . ?
C3 C7 C29 113.7(2) . . ?
C8 C7 C29 111.6(2) . . ?
C13 C8 C9 117.3(2) . . ?
C13 C8 C7 122.4(2) . . ?
C9 C8 C7 120.3(2) . . ?
C10 C9 C8 123.6(2) . . ?
C9 C10 C11 117.4(2) . . ?
C9 C10 C14 120.5(2) . . ?
C11 C10 C14 122.0(2) . . ?
O11 C11 C12 121.8(2) . . ?
O11 C11 C10 117.8(2) . . ?
C12 C11 C10 120.5(2) . . ?
C13 C12 C11 120.3(2) . . ?
O13 C13 C12 120.9(2) . . ?
O13 C13 C8 118.2(2) . . ?
C12 C13 C8 120.9(2) . . ?
C15 C14 C10 111.3(2) . . ?
C15 C14 C31 115.2(2) . . ?
C10 C14 C31 108.43(19) . . ?
C16 C15 C20 117.4(2) . . ?
C16 C15 C14 124.2(2) . . ?
C20 C15 C14 118.4(2) . . ?
C15 C16 C17 123.0(2) . . ?
C18 C17 C16 117.1(2) . . ?
C18 C17 C21 119.5(2) . . ?
C16 C17 C21 123.5(2) . . ?
O18 C18 C17 117.1(2) . . ?
O18 C18 C19 121.0(2) . . ?
C17 C18 C19 122.0(2) . . ?
C20 C19 C18 118.7(2) . . ?
O20 C20 C19 123.8(2) . . ?
O20 C20 C15 114.4(2) . . ?
C19 C20 C15 121.8(2) . . ?
C22 C21 C17 111.4(2) . . ?
C22 C21 C33 111.48(19) . . ?
C17 C21 C33 113.0(2) . . ?
C23 C22 C27 116.4(2) . . ?
C23 C22 C21 121.3(2) . . ?
C27 C22 C21 122.3(2) . . ?
C24 C23 C22 123.8(2) . . ?
C23 C24 C25 117.6(2) . . ?
C23 C24 C28 120.6(2) . . ?
C25 C24 C28 121.8(2) . . ?
O25 C25 C26 122.7(2) . . ?
O25 C25 C24 117.1(2) . . ?
C26 C25 C24 120.2(2) . . ?
C27 C26 C25 120.7(2) . . ?
O27 C27 C26 121.7(2) . . ?
O27 C27 C22 116.9(2) . . ?
C26 C27 C22 121.3(2) . . ?
C1 C28 C24 110.67(19) . . ?
C1 C28 C35 113.7(2) . . ?
C24 C28 C35 109.7(2) . . ?
C30 C29 C7 112.6(2) . . ?
C32 C31 C14 114.8(2) . . ?
C34 C33 C21 112.9(2) . . ?
C36 C35 C28 112.3(2) . . ?
C39 N1 C38 125.1(3) . . ?
O102 N2 O101 121.2(3) . . ?
O102 N2 C44 118.7(3) . . ?
O101 N2 C44 120.1(3) . . ?
O4 C37 C38 106.9(2) . . ?
N1 C38 C37 114.3(3) . . ?
N1 C39 C44 124.2(3) . . ?
N1 C39 C40 120.3(3) . . ?
C44 C39 C40 115.5(3) . . ?
C41 C40 C39 121.3(3) . . ?
C40 C41 C42 122.0(3) . . ?
C43 C42 C41 118.7(4) . . ?
C42 C43 C44 120.7(3) . . ?
C43 C44 C39 121.8(3) . . ?
C43 C44 N2 116.5(3) . . ?
C39 C44 N2 121.6(3) . . ?
C47 N3 C46 124.5(3) . . ?
O104 N4 O103 120.5(4) . . ?
O104 N4 C52 118.7(4) . . ?
O103 N4 C52 120.8(3) . . ?
O6 C45 C46 107.0(2) . . ?
N3 C46 C45 109.2(2) . . ?
N3 C47 C48 120.0(3) . . ?
N3 C47 C52 123.5(3) . . ?
C48 C47 C52 116.5(3) . . ?
C49 C48 C47 121.5(4) . . ?
C48 C49 C50 121.0(5) . . ?
C51 C50 C49 119.3(4) . . ?
C50 C51 C52 120.4(4) . . ?
C51 C52 C47 121.3(4) . . ?
C51 C52 N4 117.3(4) . . ?
C47 C52 N4 121.4(3) . . ?
C55 N5 C54 125.3(3) . . ?
O106 N6 O105 121.4(4) . . ?
O106 N6 C60 118.8(3) . . ?
O105 N6 C60 119.8(3) . . ?
O11 C53 C54 107.8(2) . . ?
N5 C54 C53 109.9(2) . . ?
N5 C55 C56 122.1(3) . . ?
N5 C55 C60 122.6(3) . . ?
C56 C55 C60 115.3(3) . . ?
C57 C56 C55 121.7(3) . . ?
C56 C57 C58 121.5(4) . . ?
C59 C58 C57 118.8(4) . . ?
C58 C59 C60 121.1(4) . . ?
C59 C60 C55 121.5(4) . . ?
C59 C60 N6 116.8(3) . . ?
C55 C60 N6 121.7(3) . . ?
C63 N7 C62 124.3(3) . . ?
O108 N8 O107 121.7(3) . . ?
O108 N8 C68 118.2(3) . . ?
O107 N8 C68 120.1(3) . . ?
O13 C61 C62 108.5(2) . . ?
N7 C62 C61 109.4(2) . . ?
N7 C63 C68 124.5(3) . . ?
N7 C63 C64 120.9(3) . . ?
C68 C63 C64 114.5(3) . . ?
C65 C64 C63 121.8(3) . . ?
C64 C65 C66 121.3(3) . . ?
C67 C66 C65 118.7(3) . . ?
C66 C67 C68 120.6(3) . . ?
C67 C68 C63 123.0(3) . . ?
C67 C68 N8 116.3(3) . . ?
C63 C68 N8 120.6(3) . . ?
C71 N9 C70 126.3(3) . . ?
O110 N10 O109 120.2(3) . . ?
O110 N10 C76 119.8(3) . . ?
O109 N10 C76 120.0(3) . . ?
O18 C69 C70 107.8(2) . . ?
N9 C70 C69 113.4(3) . . ?
N9 C71 C76 123.5(3) . . ?
N9 C71 C72 121.1(3) . . ?
C76 C71 C72 115.3(3) . . ?
C73 C72 C71 121.4(3) . . ?
C72 C73 C74 121.6(3) . . ?
C75 C74 C73 119.3(3) . . ?
C74 C75 C76 120.1(3) . . ?
C75 C76 C71 122.2(3) . . ?
C75 C76 N10 116.1(3) . . ?
C71 C76 N10 121.7(3) . . ?
C79 N11 C78 122.4(2) . . ?
O112 N12 O111 120.9(3) . . ?
O112 N12 C84 119.2(3) . . ?
O111 N12 C84 119.9(2) . . ?
O20 C77 C78 103.6(2) . . ?
N11 C78 C77 110.2(2) . . ?
N11 C79 C84 124.2(3) . . ?
N11 C79 C80 120.3(3) . . ?
C84 C79 C80 115.5(3) . . ?
C81 C80 C79 121.9(3) . . ?
C80 C81 C82 121.5(3) . . ?
C83 C82 C81 119.0(3) . . ?
C82 C83 C84 120.5(3) . . ?
C83 C84 C79 121.6(3) . . ?
C83 C84 N12 116.5(3) . . ?
C79 C84 N12 121.9(3) . . ?
C87 N13 C86 123.9(3) . . ?
O114 N14 O113 121.7(3) . . ?
O114 N14 C92 118.7(3) . . ?
O113 N14 C92 119.6(3) . . ?
O25 C85 C86 108.1(2) . . ?
N13 C86 C85 109.1(3) . . ?
N13 C87 C88 120.7(3) . . ?
N13 C87 C92 124.4(3) . . ?
C88 C87 C92 114.9(3) . . ?
C89 C88 C87 121.8(4) . . ?
C88 C89 C90 121.8(3) . . ?
C91 C90 C89 119.0(4) . . ?
C90 C91 C92 120.5(4) . . ?
C91 C92 N14 116.7(3) . . ?
C91 C92 C87 121.9(3) . . ?
N14 C92 C87 121.3(3) . . ?
C95 N15 C94 124.5(2) . . ?
O116 N16 O115 120.8(3) . . ?
O116 N16 C100 118.9(3) . . ?
O115 N16 C100 120.3(2) . . ?
O27 C93 C94 107.6(2) . . ?
N15 C94 C93 109.2(2) . . ?
N15 C95 C96 121.5(3) . . ?
N15 C95 C100 123.8(3) . . ?
C96 C95 C100 114.7(3) . . ?
C97 C96 C95 122.1(3) . . ?
C96 C97 C98 121.9(3) . . ?
C99 C98 C97 118.8(3) . . ?
C98 C99 C100 120.0(3) . . ?
C99 C100 C95 122.6(3) . . ?
C99 C100 N16 116.7(3) . . ?
C95 C100 N16 120.7(3) . . ?
N50A C50A C55A 176.7(5) . . ?
N50B N50B C50B 160(3) 2_665 . ?
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 1.371(3) . ?
O4 C37 1.430(3) . ?
O6 C6 1.390(3) . ?
O6 C45 1.448(3) . ?
O11 C11 1.375(3) . ?
O11 C53 1.428(3) . ?
O13 C13 1.386(3) . ?
O13 C61 1.431(3) . ?
O18 C18 1.386(3) . ?
O18 C69 1.422(3) . ?
O20 C20 1.364(3) . ?
O20 C77 1.413(3) . ?
O25 C25 1.381(3) . ?
O25 C85 1.420(3) . ?
O27 C27 1.379(3) . ?
O27 C93 1.429(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.401(3) . ?
C1 C28 1.517(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.402(4) . ?
C3 C7 1.517(3) . ?
C4 C5 1.382(4) . ?
C5 C6 1.386(4) . ?
C7 C8 1.531(4) . ?
C7 C29 1.541(4) . ?
C8 C13 1.387(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.396(3) . ?
C10 C14 1.526(3) . ?
C11 C12 1.392(4) . ?
C12 C13 1.387(4) . ?
C14 C15 1.523(3) . ?
C14 C31 1.537(4) . ?
C15 C16 1.388(3) . ?
C15 C20 1.396(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.392(3) . ?
C17 C21 1.523(3) . ?
C18 C19 1.393(4) . ?
C19 C20 1.389(4) . ?
C21 C22 1.518(3) . ?
C21 C33 1.539(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.402(3) . ?
C23 C24 1.387(4) . ?
C24 C25 1.401(4) . ?
C24 C28 1.525(3) . ?
C25 C26 1.385(4) . ?
C26 C27 1.379(4) . ?
C28 C35 1.544(3) . ?
C29 C30 1.521(4) . ?
C31 C32 1.502(4) . ?
C33 C34 1.522(4) . ?
C35 C36 1.513(4) . ?
O101 N2 1.237(3) . ?
O102 N2 1.231(4) . ?
N1 C39 1.351(4) . ?
N1 C38 1.447(4) . ?
N2 C44 1.437(4) . ?
C37 C38 1.498(4) . ?
C39 C44 1.416(4) . ?
C39 C40 1.419(4) . ?
C40 C41 1.370(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.371(5) . ?
C43 C44 1.391(5) . ?
O103 N4 1.238(5) . ?
O104 N4 1.236(4) . ?
N3 C47 1.360(4) . ?
N3 C46 1.451(4) . ?
N4 C52 1.433(5) . ?
C45 C46 1.494(4) . ?
C47 C48 1.410(5) . ?
C47 C52 1.415(5) . ?
C48 C49 1.374(5) . ?
C49 C50 1.385(7) . ?
C50 C51 1.377(7) . ?
C51 C52 1.391(6) . ?
O105 N6 1.239(4) . ?
O106 N6 1.230(4) . ?
N5 C55 1.354(4) . ?
N5 C54 1.449(4) . ?
N6 C60 1.440(5) . ?
C53 C54 1.503(4) . ?
C55 C56 1.409(5) . ?
C55 C60 1.432(4) . ?
C56 C57 1.363(5) . ?
C57 C58 1.397(6) . ?
C58 C59 1.355(6) . ?
C59 C60 1.386(5) . ?
O107 N8 1.235(4) . ?
O108 N8 1.234(4) . ?
N7 C63 1.350(4) . ?
N7 C62 1.466(4) . ?
N8 C68 1.452(4) . ?
C61 C62 1.517(4) . ?
C63 C68 1.412(4) . ?
C63 C64 1.418(5) . ?
C64 C65 1.359(5) . ?
C65 C66 1.392(5) . ?
C66 C67 1.359(5) . ?
C67 C68 1.368(4) . ?
O109 N10 1.236(3) . ?
O110 N10 1.218(3) . ?
N9 C71 1.358(4) . ?
N9 C70 1.441(4) . ?
N10 C76 1.437(4) . ?
C69 C70 1.494(4) . ?
C71 C76 1.409(4) . ?
C71 C72 1.423(4) . ?
C72 C73 1.368(5) . ?
C73 C74 1.380(5) . ?
C74 C75 1.366(5) . ?
C75 C76 1.397(4) . ?
O111 N12 1.234(3) . ?
O112 N12 1.226(3) . ?
N11 C79 1.354(4) . ?
N11 C78 1.452(3) . ?
N12 C84 1.438(4) . ?
C77 C78 1.509(4) . ?
C79 C84 1.413(4) . ?
C79 C80 1.413(4) . ?
C80 C81 1.366(4) . ?
C81 C82 1.380(5) . ?
C82 C83 1.367(5) . ?
C83 C84 1.398(4) . ?
O113 N14 1.242(3) . ?
O114 N14 1.236(3) . ?
N13 C87 1.345(4) . ?
N13 C86 1.462(4) . ?
N14 C92 1.431(4) . ?
C85 C86 1.517(4) . ?
C87 C88 1.415(4) . ?
C87 C92 1.434(4) . ?
C88 C89 1.355(5) . ?
C89 C90 1.386(6) . ?
C90 C91 1.367(5) . ?
C91 C92 1.382(4) . ?
O115 N16 1.231(3) . ?
O116 N16 1.227(3) . ?
N15 C95 1.346(4) . ?
N15 C94 1.461(3) . ?
N16 C100 1.440(4) . ?
C93 C94 1.508(4) . ?
C95 C96 1.417(4) . ?
C95 C100 1.427(4) . ?
C96 C97 1.347(5) . ?
C97 C98 1.396(5) . ?
C98 C99 1.369(5) . ?
C99 C100 1.386(4) . ?
N50A C50A 1.014(5) . ?
C50A C55A 1.456(7) . ?
N50B N50B 1.01(3) 2_665 ?
N50B C50B 1.23(2) . ?
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 0.894(18) 1.93(3) 2.632(3) 134(3) .
N3 H3N O103 0.892(18) 1.91(3) 2.632(4) 137(3) .
N5 H5N O105 0.903(18) 1.94(3) 2.610(4) 129(3) .
N5 H5N O105 0.903(18) 2.27(3) 3.031(4) 142(3) 2_786
N7 H7N O107 0.920(18) 1.77(2) 2.620(4) 152(3) .
N7 H7N N8 0.920(18) 2.30(3) 2.923(4) 125(3) .
N9 H9N O109 0.898(18) 1.86(3) 2.613(3) 141(3) .
N9 H9N N10 0.898(18) 2.46(3) 2.916(4) 112(3) .
N11 H11N O111 0.883(18) 2.01(3) 2.639(3) 127(3) .
N13 H13N O113 0.891(18) 1.89(3) 2.623(3) 138(3) .
N13 H13N N14 0.891(18) 2.51(3) 2.940(4) 110(3) .
N15 H15N O115 0.897(18) 1.92(3) 2.609(3) 132(3) .
N15 H15N N50A 0.897(18) 2.44(3) 3.107(5) 131(3) 2_565
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 -0.8(4) . . . . ?
C28 C1 C2 C3 179.9(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C2 C3 C7 175.0(2) . . . . ?
C37 O4 C4 C5 20.8(4) . . . . ?
C37 O4 C4 C3 -159.2(2) . . . . ?
C2 C3 C4 O4 -178.7(2) . . . . ?
C7 C3 C4 O4 5.5(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C7 C3 C4 C5 -174.5(2) . . . . ?
O4 C4 C5 C6 179.4(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 O6 -177.4(2) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C45 O6 C6 C5 -67.4(3) . . . . ?
C45 O6 C6 C1 116.1(3) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C28 C1 C6 C5 -179.0(2) . . . . ?
C2 C1 C6 O6 178.1(2) . . . . ?
C28 C1 C6 O6 -2.6(4) . . . . ?
C2 C3 C7 C8 -115.1(3) . . . . ?
C4 C3 C7 C8 60.5(3) . . . . ?
C2 C3 C7 C29 10.1(4) . . . . ?
C4 C3 C7 C29 -174.3(2) . . . . ?
C3 C7 C8 C13 -133.3(3) . . . . ?
C29 C7 C8 C13 100.3(3) . . . . ?
C3 C7 C8 C9 45.1(3) . . . . ?
C29 C7 C8 C9 -81.2(3) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C7 C8 C9 C10 -179.3(2) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C8 C9 C10 C14 -173.8(2) . . . . ?
C53 O11 C11 C12 -28.6(3) . . . . ?
C53 O11 C11 C10 151.6(2) . . . . ?
C9 C10 C11 O11 179.1(2) . . . . ?
C14 C10 C11 O11 -5.2(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C14 C10 C11 C12 175.0(2) . . . . ?
O11 C11 C12 C13 178.6(2) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C61 O13 C13 C12 33.5(4) . . . . ?
C61 O13 C13 C8 -147.6(3) . . . . ?
C11 C12 C13 O13 -178.4(2) . . . . ?
C11 C12 C13 C8 2.8(4) . . . . ?
C9 C8 C13 O13 179.5(2) . . . . ?
C7 C8 C13 O13 -2.0(4) . . . . ?
C9 C8 C13 C12 -1.6(4) . . . . ?
C7 C8 C13 C12 176.9(2) . . . . ?
C9 C10 C14 C15 -55.1(3) . . . . ?
C11 C10 C14 C15 129.3(2) . . . . ?
C9 C10 C14 C31 72.6(3) . . . . ?
C11 C10 C14 C31 -102.9(3) . . . . ?
C10 C14 C15 C16 115.2(3) . . . . ?
C31 C14 C15 C16 -8.8(3) . . . . ?
C10 C14 C15 C20 -65.0(3) . . . . ?
C31 C14 C15 C20 171.1(2) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
C14 C15 C16 C17 178.5(2) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C15 C16 C17 C21 -178.3(2) . . . . ?
C69 O18 C18 C17 129.1(3) . . . . ?
C69 O18 C18 C19 -51.7(3) . . . . ?
C16 C17 C18 O18 178.0(2) . . . . ?
C21 C17 C18 O18 -1.5(3) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C21 C17 C18 C19 179.3(2) . . . . ?
O18 C18 C19 C20 -179.7(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C77 O20 C20 C19 -5.8(4) . . . . ?
C77 O20 C20 C15 175.3(2) . . . . ?
C18 C19 C20 O20 -177.4(2) . . . . ?
C18 C19 C20 C15 1.4(4) . . . . ?
C16 C15 C20 O20 178.4(2) . . . . ?
C14 C15 C20 O20 -1.4(3) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C14 C15 C20 C19 179.6(2) . . . . ?
C18 C17 C21 C22 73.3(3) . . . . ?
C16 C17 C21 C22 -106.2(3) . . . . ?
C18 C17 C21 C33 -160.4(2) . . . . ?
C16 C17 C21 C33 20.2(3) . . . . ?
C17 C21 C22 C23 46.8(3) . . . . ?
C33 C21 C22 C23 -80.4(3) . . . . ?
C17 C21 C22 C27 -132.5(2) . . . . ?
C33 C21 C22 C27 100.3(3) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
C21 C22 C23 C24 -178.1(2) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C22 C23 C24 C28 178.7(2) . . . . ?
C85 O25 C25 C26 -1.0(4) . . . . ?
C85 O25 C25 C24 -178.9(3) . . . . ?
C23 C24 C25 O25 176.7(2) . . . . ?
C28 C24 C25 O25 -1.8(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C28 C24 C25 C26 -179.8(2) . . . . ?
O25 C25 C26 C27 -177.0(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C93 O27 C27 C26 20.7(3) . . . . ?
C93 O27 C27 C22 -160.6(2) . . . . ?
C25 C26 C27 O27 179.2(2) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C23 C22 C27 O27 179.7(2) . . . . ?
C21 C22 C27 O27 -0.9(3) . . . . ?
C23 C22 C27 C26 -1.6(4) . . . . ?
C21 C22 C27 C26 177.7(2) . . . . ?
C6 C1 C28 C24 -56.0(3) . . . . ?
C2 C1 C28 C24 123.2(3) . . . . ?
C6 C1 C28 C35 180.0(2) . . . . ?
C2 C1 C28 C35 -0.8(3) . . . . ?
C23 C24 C28 C1 -49.4(3) . . . . ?
C25 C24 C28 C1 129.1(3) . . . . ?
C23 C24 C28 C35 76.9(3) . . . . ?
C25 C24 C28 C35 -104.6(3) . . . . ?
C3 C7 C29 C30 172.1(2) . . . . ?
C8 C7 C29 C30 -64.1(3) . . . . ?
C15 C14 C31 C32 -70.0(3) . . . . ?
C10 C14 C31 C32 164.5(2) . . . . ?
C22 C21 C33 C34 -61.8(3) . . . . ?
C17 C21 C33 C34 171.9(2) . . . . ?
C1 C28 C35 C36 -174.3(2) . . . . ?
C24 C28 C35 C36 61.1(3) . . . . ?
C4 O4 C37 C38 165.5(2) . . . . ?
C39 N1 C38 C37 78.5(4) . . . . ?
O4 C37 C38 N1 60.4(4) . . . . ?
C38 N1 C39 C44 176.1(3) . . . . ?
C38 N1 C39 C40 -3.3(4) . . . . ?
N1 C39 C40 C41 -179.6(3) . . . . ?
C44 C39 C40 C41 0.9(4) . . . . ?
C39 C40 C41 C42 0.2(5) . . . . ?
C40 C41 C42 C43 -1.1(5) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C42 C43 C44 C39 0.3(5) . . . . ?
C42 C43 C44 N2 -177.3(3) . . . . ?
N1 C39 C44 C43 179.3(3) . . . . ?
C40 C39 C44 C43 -1.2(4) . . . . ?
N1 C39 C44 N2 -3.2(4) . . . . ?
C40 C39 C44 N2 176.3(3) . . . . ?
O102 N2 C44 C43 1.5(4) . . . . ?
O101 N2 C44 C43 -179.3(3) . . . . ?
O102 N2 C44 C39 -176.2(3) . . . . ?
O101 N2 C44 C39 3.0(4) . . . . ?
C6 O6 C45 C46 151.2(2) . . . . ?
C47 N3 C46 C45 178.8(3) . . . . ?
O6 C45 C46 N3 -66.3(3) . . . . ?
C46 N3 C47 C48 -1.4(5) . . . . ?
C46 N3 C47 C52 179.4(3) . . . . ?
N3 C47 C48 C49 179.0(3) . . . . ?
C52 C47 C48 C49 -1.7(5) . . . . ?
C47 C48 C49 C50 1.2(6) . . . . ?
C48 C49 C50 C51 -0.7(7) . . . . ?
C49 C50 C51 C52 0.6(7) . . . . ?
C50 C51 C52 C47 -1.2(6) . . . . ?
C50 C51 C52 N4 179.9(4) . . . . ?
N3 C47 C52 C51 -179.1(3) . . . . ?
C48 C47 C52 C51 1.7(5) . . . . ?
N3 C47 C52 N4 -0.2(5) . . . . ?
C48 C47 C52 N4 -179.5(3) . . . . ?
O104 N4 C52 C51 -11.2(6) . . . . ?
O103 N4 C52 C51 169.6(4) . . . . ?
O104 N4 C52 C47 169.8(4) . . . . ?
O103 N4 C52 C47 -9.3(6) . . . . ?
C11 O11 C53 C54 -162.5(2) . . . . ?
C55 N5 C54 C53 79.9(4) . . . . ?
O11 C53 C54 N5 168.3(3) . . . . ?
C54 N5 C55 C56 10.9(5) . . . . ?
C54 N5 C55 C60 -169.7(3) . . . . ?
N5 C55 C56 C57 176.5(3) . . . . ?
C60 C55 C56 C57 -3.0(5) . . . . ?
C55 C56 C57 C58 1.3(6) . . . . ?
C56 C57 C58 C59 0.1(6) . . . . ?
C57 C58 C59 C60 0.3(5) . . . . ?
C58 C59 C60 C55 -2.1(5) . . . . ?
C58 C59 C60 N6 178.5(3) . . . . ?
N5 C55 C60 C59 -176.1(3) . . . . ?
C56 C55 C60 C59 3.3(5) . . . . ?
N5 C55 C60 N6 3.3(5) . . . . ?
C56 C55 C60 N6 -177.3(3) . . . . ?
O106 N6 C60 C59 -0.7(5) . . . . ?
O105 N6 C60 C59 -178.4(3) . . . . ?
O106 N6 C60 C55 179.9(3) . . . . ?
O105 N6 C60 C55 2.2(5) . . . . ?
C13 O13 C61 C62 156.6(3) . . . . ?
C63 N7 C62 C61 -78.9(4) . . . . ?
O13 C61 C62 N7 -171.0(3) . . . . ?
C62 N7 C63 C68 172.1(3) . . . . ?
C62 N7 C63 C64 -10.7(4) . . . . ?
N7 C63 C64 C65 -174.7(3) . . . . ?
C68 C63 C64 C65 2.8(4) . . . . ?
C63 C64 C65 C66 -2.7(5) . . . . ?
C64 C65 C66 C67 0.4(5) . . . . ?
C65 C66 C67 C68 1.6(5) . . . . ?
C66 C67 C68 C63 -1.4(5) . . . . ?
C66 C67 C68 N8 -179.2(3) . . . . ?
N7 C63 C68 C67 176.6(3) . . . . ?
C64 C63 C68 C67 -0.8(4) . . . . ?
N7 C63 C68 N8 -5.7(4) . . . . ?
C64 C63 C68 N8 177.0(3) . . . . ?
O108 N8 C68 C67 -2.9(4) . . . . ?
O107 N8 C68 C67 175.6(3) . . . . ?
O108 N8 C68 C63 179.2(3) . . . . ?
O107 N8 C68 C63 -2.3(5) . . . . ?
C18 O18 C69 C70 -149.5(2) . . . . ?
C71 N9 C70 C69 -97.9(3) . . . . ?
O18 C69 C70 N9 -62.8(4) . . . . ?
C70 N9 C71 C76 -176.6(3) . . . . ?
C70 N9 C71 C72 1.7(5) . . . . ?
N9 C71 C72 C73 -178.0(3) . . . . ?
C76 C71 C72 C73 0.4(5) . . . . ?
C71 C72 C73 C74 -0.7(6) . . . . ?
C72 C73 C74 C75 0.5(6) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C75 C76 C71 -0.2(5) . . . . ?
C74 C75 C76 N10 179.2(3) . . . . ?
N9 C71 C76 C75 178.4(3) . . . . ?
C72 C71 C76 C75 0.0(5) . . . . ?
N9 C71 C76 N10 -0.9(5) . . . . ?
C72 C71 C76 N10 -179.3(3) . . . . ?
O110 N10 C76 C75 -2.8(5) . . . . ?
O109 N10 C76 C75 177.2(3) . . . . ?
O110 N10 C76 C71 176.5(3) . . . . ?
O109 N10 C76 C71 -3.4(5) . . . . ?
C20 O20 C77 C78 -176.1(2) . . . . ?
C79 N11 C78 C77 -174.5(3) . . . . ?
O20 C77 C78 N11 -176.9(2) . . . . ?
C78 N11 C79 C84 176.9(3) . . . . ?
C78 N11 C79 C80 -1.6(5) . . . . ?
N11 C79 C80 C81 176.8(3) . . . . ?
C84 C79 C80 C81 -1.8(5) . . . . ?
C79 C80 C81 C82 0.3(5) . . . . ?
C80 C81 C82 C83 0.8(5) . . . . ?
C81 C82 C83 C84 -0.2(5) . . . . ?
C82 C83 C84 C79 -1.4(5) . . . . ?
C82 C83 C84 N12 178.1(3) . . . . ?
N11 C79 C84 C83 -176.2(3) . . . . ?
C80 C79 C84 C83 2.3(4) . . . . ?
N11 C79 C84 N12 4.3(5) . . . . ?
C80 C79 C84 N12 -177.2(3) . . . . ?
O112 N12 C84 C83 -3.8(4) . . . . ?
O111 N12 C84 C83 176.1(3) . . . . ?
O112 N12 C84 C79 175.8(3) . . . . ?
O111 N12 C84 C79 -4.4(5) . . . . ?
C25 O25 C85 C86 -179.9(3) . . . . ?
C87 N13 C86 C85 -73.9(4) . . . . ?
O25 C85 C86 N13 160.1(3) . . . . ?
C86 N13 C87 C88 -4.3(4) . . . . ?
C86 N13 C87 C92 176.3(3) . . . . ?
N13 C87 C88 C89 -177.5(3) . . . . ?
C92 C87 C88 C89 1.9(5) . . . . ?
C87 C88 C89 C90 -2.4(6) . . . . ?
C88 C89 C90 C91 1.2(6) . . . . ?
C89 C90 C91 C92 0.2(6) . . . . ?
C90 C91 C92 N14 180.0(3) . . . . ?
C90 C91 C92 C87 -0.5(5) . . . . ?
O114 N14 C92 C91 2.3(4) . . . . ?
O113 N14 C92 C91 -178.8(3) . . . . ?
O114 N14 C92 C87 -177.1(3) . . . . ?
O113 N14 C92 C87 1.7(4) . . . . ?
N13 C87 C92 C91 178.9(3) . . . . ?
C88 C87 C92 C91 -0.5(4) . . . . ?
N13 C87 C92 N14 -1.6(4) . . . . ?
C88 C87 C92 N14 179.0(3) . . . . ?
C27 O27 C93 C94 168.1(2) . . . . ?
C95 N15 C94 C93 80.4(3) . . . . ?
O27 C93 C94 N15 178.6(2) . . . . ?
C94 N15 C95 C96 5.7(4) . . . . ?
C94 N15 C95 C100 -175.8(3) . . . . ?
N15 C95 C96 C97 177.3(3) . . . . ?
C100 C95 C96 C97 -1.4(4) . . . . ?
C95 C96 C97 C98 -0.3(5) . . . . ?
C96 C97 C98 C99 1.4(6) . . . . ?
C97 C98 C99 C100 -0.7(5) . . . . ?
C98 C99 C100 C95 -1.2(5) . . . . ?
C98 C99 C100 N16 179.9(3) . . . . ?
N15 C95 C100 C99 -176.5(3) . . . . ?
C96 C95 C100 C99 2.2(4) . . . . ?
N15 C95 C100 N16 2.4(4) . . . . ?
C96 C95 C100 N16 -179.0(2) . . . . ?
O116 N16 C100 C99 -6.4(4) . . . . ?
O115 N16 C100 C99 173.5(3) . . . . ?
O116 N16 C100 C95 174.6(3) . . . . ?
O115 N16 C100 C95 -5.4(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.304 0.515 0.084 18 3 ' '
2 0.695 0.485 0.915 18 3 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190567
