#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151664.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_7151664
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            'C100 H104 N16 O24'
_chemical_formula_weight         1913.99
_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                114.6950(10)
_cell_angle_beta                 96.9670(9)
_cell_angle_gamma                99.770(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9965(3)
_cell_length_b                   20.2594(5)
_cell_length_c                   22.8564(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4857.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24820
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Majewski, Borek & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         16339
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0675
_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)+(0.0808P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                9752
_reflns_number_total             16339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00602E.TXT
_cod_data_source_block           2C
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151664
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 0.83385(16) 0.95142(12) 0.19778(11) 0.0391(5) Uani 1 1 d . . .
O6 O 0.53489(16) 0.76008(12) 0.19743(10) 0.0374(5) Uani 1 1 d . . .
O11 O 0.77975(15) 1.25431(11) 0.33126(11) 0.0351(5) Uani 1 1 d . . .
O13 O 1.06578(16) 1.10791(12) 0.29277(12) 0.0424(6) Uani 1 1 d . . .
O18 O 0.26155(16) 0.90834(11) 0.23561(10) 0.0343(5) Uani 1 1 d . . .
O20 O 0.55528(16) 1.11266(12) 0.24781(10) 0.0382(5) Uani 1 1 d . . .
O25 O 0.44392(18) 0.66491(12) 0.28492(13) 0.0505(7) Uani 1 1 d . . .
O27 O 0.16029(16) 0.81383(12) 0.32637(11) 0.0391(5) Uani 1 1 d . . .
C1 C 0.6832(2) 0.83642(16) 0.29461(15) 0.0309(7) Uani 1 1 d . . .
C2 C 0.7832(2) 0.89553(17) 0.32480(16) 0.0315(7) Uani 1 1 d . . .
H2 H 0.8182 0.9098 0.3693 0.038 Uiso 1 1 calc R . .
C3 C 0.8336(2) 0.93417(17) 0.29295(15) 0.0307(7) Uani 1 1 d . . .
C4 C 0.7807(2) 0.91284(17) 0.22807(16) 0.0333(7) Uani 1 1 d . . .
C5 C 0.6808(2) 0.85554(18) 0.19684(16) 0.0366(8) Uani 1 1 d . . .
H5 H 0.6455 0.8412 0.1524 0.044 Uiso 1 1 calc R . .
C6 C 0.6329(2) 0.81936(17) 0.23084(16) 0.0332(7) Uani 1 1 d . . .
C7 C 0.9365(2) 1.00210(17) 0.32754(16) 0.0335(7) Uani 1 1 d . . .
H7 H 0.9959 0.9929 0.2998 0.040 Uiso 1 1 calc R . .
C8 C 0.8984(2) 1.07082(17) 0.32855(15) 0.0319(7) Uani 1 1 d . . .
C9 C 0.7951(2) 1.08472(16) 0.34687(15) 0.0305(7) Uani 1 1 d . . .
H9 H 0.7501 1.0506 0.3585 0.037 Uiso 1 1 calc R . .
C10 C 0.7540(2) 1.14590(16) 0.34908(14) 0.0281(7) Uani 1 1 d . . .
C11 C 0.8201(2) 1.19362(16) 0.32987(15) 0.0290(7) Uani 1 1 d . . .
C12 C 0.9224(2) 1.18113(17) 0.31024(16) 0.0347(8) Uani 1 1 d . . .
H12 H 0.9655 1.2137 0.2963 0.042 Uiso 1 1 calc R . .
C13 C 0.9620(2) 1.12074(17) 0.31092(16) 0.0353(8) Uani 1 1 d . . .
C14 C 0.6469(2) 1.16157(16) 0.37622(15) 0.0288(7) Uani 1 1 d . . .
H14 H 0.6263 1.2028 0.3674 0.035 Uiso 1 1 calc R . .
C15 C 0.5438(2) 1.09335(16) 0.34048(14) 0.0265(7) Uani 1 1 d . . .
C16 C 0.4901(2) 1.05325(16) 0.36973(15) 0.0276(7) Uani 1 1 d . . .
H16 H 0.5194 1.0682 0.4151 0.033 Uiso 1 1 calc R . .
C17 C 0.3940(2) 0.99146(16) 0.33596(15) 0.0271(7) Uani 1 1 d . . .
C18 C 0.3547(2) 0.97060(16) 0.27001(15) 0.0281(7) Uani 1 1 d . . .
C19 C 0.4067(2) 1.00809(17) 0.23747(15) 0.0308(7) Uani 1 1 d . . .
H19 H 0.3794 0.9918 0.1917 0.037 Uiso 1 1 calc R . .
C20 C 0.4997(2) 1.06997(16) 0.27385(15) 0.0287(7) Uani 1 1 d . . .
C21 C 0.3324(2) 0.94953(16) 0.36932(15) 0.0279(7) Uani 1 1 d . . .
H21 H 0.2475 0.9404 0.3529 0.034 Uiso 1 1 calc R . .
C22 C 0.3590(2) 0.87262(16) 0.34826(14) 0.0279(7) Uani 1 1 d . . .
C23 C 0.4723(2) 0.86539(16) 0.34872(14) 0.0297(7) Uani 1 1 d . . .
H23 H 0.5323 0.9096 0.3636 0.036 Uiso 1 1 calc R . .
C24 C 0.5030(2) 0.79710(17) 0.32868(15) 0.0316(7) Uani 1 1 d . . .
C25 C 0.4141(3) 0.73340(17) 0.30707(16) 0.0342(7) Uani 1 1 d . . .
C26 C 0.3000(3) 0.73798(17) 0.30725(16) 0.0369(8) Uani 1 1 d . . .
H26 H 0.2401 0.6940 0.2936 0.044 Uiso 1 1 calc R . .
C27 C 0.2742(2) 0.80753(17) 0.32764(15) 0.0307(7) Uani 1 1 d . . .
C28 C 0.6293(2) 0.79368(17) 0.32916(15) 0.0317(7) Uani 1 1 d . . .
H28 H 0.6296 0.7399 0.3030 0.038 Uiso 1 1 calc R . .
C29 C 0.9942(3) 1.01541(18) 0.39562(17) 0.0416(8) Uani 1 1 d . . .
H29A H 1.0106 0.9681 0.3930 0.050 Uiso 1 1 calc R . .
H29B H 0.9397 1.0294 0.4254 0.050 Uiso 1 1 calc R . .
C30 C 1.1068(3) 1.07666(19) 0.42533(19) 0.0521(10) Uani 1 1 d . . .
H30A H 1.1629 1.0621 0.3974 0.078 Uiso 1 1 calc R . .
H30B H 1.1385 1.0835 0.4696 0.078 Uiso 1 1 calc R . .
H30C H 1.0915 1.1237 0.4280 0.078 Uiso 1 1 calc R . .
C31 C 0.6777(2) 1.19096(18) 0.45098(15) 0.0347(7) Uani 1 1 d . . .
H31A H 0.6858 1.1486 0.4608 0.042 Uiso 1 1 calc R . .
H31B H 0.7540 1.2275 0.4682 0.042 Uiso 1 1 calc R . .
C32 C 0.5925(3) 1.2277(2) 0.48726(19) 0.0571(11) Uani 1 1 d . . .
H32A H 0.5892 1.2728 0.4817 0.086 Uiso 1 1 calc R . .
H32B H 0.6166 1.2415 0.5342 0.086 Uiso 1 1 calc R . .
H32C H 0.5157 1.1928 0.4696 0.086 Uiso 1 1 calc R . .
C33 C 0.3564(2) 0.99363(18) 0.44460(15) 0.0340(7) Uani 1 1 d . . .
H33A H 0.4390 1.0005 0.4628 0.041 Uiso 1 1 calc R . .
H33B H 0.3423 1.0439 0.4563 0.041 Uiso 1 1 calc R . .
C34 C 0.2823(3) 0.9558(2) 0.47653(17) 0.0442(9) Uani 1 1 d . . .
H34A H 0.2005 0.9522 0.4613 0.066 Uiso 1 1 calc R . .
H34B H 0.3043 0.9854 0.5246 0.066 Uiso 1 1 calc R . .
H34C H 0.2942 0.9054 0.4643 0.066 Uiso 1 1 calc R . .
C35 C 0.6950(3) 0.81881(18) 0.39975(16) 0.0360(8) Uani 1 1 d . . .
H35A H 0.7774 0.8184 0.3995 0.043 Uiso 1 1 calc R . .
H35B H 0.6918 0.8710 0.4275 0.043 Uiso 1 1 calc R . .
C36 C 0.6467(3) 0.7695(2) 0.43017(19) 0.0497(9) Uani 1 1 d . . .
H36A H 0.5683 0.7744 0.4357 0.074 Uiso 1 1 calc R . .
H36B H 0.6965 0.7850 0.4733 0.074 Uiso 1 1 calc R . .
H36C H 0.6441 0.7172 0.4012 0.074 Uiso 1 1 calc R . .
O101 O 1.1697(2) 1.04458(15) 0.14260(13) 0.0551(7) Uani 1 1 d . . .
O102 O 1.2683(2) 0.99499(17) 0.06993(15) 0.0734(9) Uani 1 1 d . . .
N1 N 0.9423(2) 1.00137(18) 0.11377(16) 0.0495(8) Uani 1 1 d D . .
H1N H 1.009(2) 1.0313(19) 0.1442(15) 0.059 Uiso 1 1 d D . .
N2 N 1.1750(3) 0.99885(17) 0.08672(16) 0.0483(8) Uani 1 1 d . . .
C37 C 0.7654(3) 0.9492(2) 0.14124(18) 0.0484(9) Uani 1 1 d . . .
H37A H 0.6887 0.9575 0.1495 0.058 Uiso 1 1 calc R . .
H37B H 0.7537 0.8998 0.1028 0.058 Uiso 1 1 calc R . .
C38 C 0.8299(3) 1.0102(2) 0.1282(2) 0.0530(10) Uani 1 1 d . . .
H38A H 0.7822 1.0117 0.0904 0.064 Uiso 1 1 calc R . .
H38B H 0.8404 1.0589 0.1672 0.064 Uiso 1 1 calc R . .
C39 C 0.9600(3) 0.95420(19) 0.05507(18) 0.0419(9) Uani 1 1 d . . .
C40 C 0.8649(3) 0.9048(2) 0.00234(19) 0.0516(10) Uani 1 1 d . . .
H40 H 0.7882 0.9053 0.0088 0.062 Uiso 1 1 calc R . .
C41 C 0.8810(4) 0.8573(2) -0.0567(2) 0.0621(12) Uani 1 1 d . . .
H41 H 0.8149 0.8254 -0.0905 0.075 Uiso 1 1 calc R . .
C42 C 0.9906(4) 0.8531(2) -0.0702(2) 0.0570(10) Uani 1 1 d . . .
H42 H 0.9997 0.8191 -0.1120 0.068 Uiso 1 1 calc R . .
C43 C 1.0841(3) 0.8998(2) -0.02109(19) 0.0523(10) Uani 1 1 d . . .
H43 H 1.1599 0.8981 -0.0288 0.063 Uiso 1 1 calc R . .
C44 C 1.0705(3) 0.94992(19) 0.04027(17) 0.0427(9) Uani 1 1 d . . .
O103 O 0.5866(3) 0.7419(2) 0.01258(18) 0.0991(12) Uani 1 1 d . . .
O104 O 0.5977(4) 0.6690(3) -0.0861(2) 0.151(2) Uani 1 1 d . . .
N3 N 0.4202(2) 0.70041(18) 0.06407(14) 0.0503(8) Uani 1 1 d D . .
H3N H 0.489(2) 0.7346(18) 0.0717(18) 0.060 Uiso 1 1 d D . .
N4 N 0.5442(4) 0.6853(3) -0.0407(2) 0.0962(15) Uani 1 1 d . . .
C45 C 0.4311(2) 0.77972(19) 0.17854(16) 0.0410(8) Uani 1 1 d . . .
H45A H 0.4508 0.8235 0.1694 0.049 Uiso 1 1 calc R . .
H45B H 0.3877 0.7925 0.2143 0.049 Uiso 1 1 calc R . .
C46 C 0.3595(3) 0.71251(19) 0.11738(16) 0.0412(8) Uani 1 1 d . . .
H46A H 0.3468 0.6677 0.1255 0.049 Uiso 1 1 calc R . .
H46B H 0.2830 0.7212 0.1055 0.049 Uiso 1 1 calc R . .
C47 C 0.3767(3) 0.6457(2) 0.00109(18) 0.0527(10) Uani 1 1 d . . .
C48 C 0.2712(3) 0.5936(2) -0.0142(2) 0.0611(11) Uani 1 1 d . . .
H48 H 0.2310 0.5964 0.0198 0.073 Uiso 1 1 calc R . .
C49 C 0.2249(4) 0.5384(3) -0.0774(2) 0.0808(15) Uani 1 1 d . . .
H49 H 0.1523 0.5048 -0.0866 0.097 Uiso 1 1 calc R . .
C50 C 0.2821(5) 0.5311(3) -0.1278(2) 0.0875(16) Uani 1 1 d . . .
H50 H 0.2488 0.4930 -0.1713 0.105 Uiso 1 1 calc R . .
C51 C 0.3855(5) 0.5784(3) -0.1149(2) 0.0865(15) Uani 1 1 d . . .
H51 H 0.4259 0.5728 -0.1493 0.104 Uiso 1 1 calc R . .
C52 C 0.4344(4) 0.6364(3) -0.0504(2) 0.0660(12) Uani 1 1 d . . .
O105 O 1.0677(3) 1.55425(17) 0.48221(15) 0.0791(9) Uani 1 1 d . . .
O106 O 1.1876(3) 1.63317(16) 0.46572(17) 0.0916(11) Uani 1 1 d . . .
N5 N 0.8985(2) 1.45356(16) 0.38716(17) 0.0526(8) Uani 1 1 d D . .
H5N H 0.931(3) 1.475(2) 0.4318(10) 0.063 Uiso 1 1 d D . .
N6 N 1.1035(3) 1.57883(17) 0.44513(19) 0.0645(10) Uani 1 1 d . . .
C53 C 0.8653(2) 1.31835(17) 0.34214(18) 0.0398(8) Uani 1 1 d . . .
H53A H 0.8936 1.3101 0.3013 0.048 Uiso 1 1 calc R . .
H53B H 0.9318 1.3281 0.3773 0.048 Uiso 1 1 calc R . .
C54 C 0.8108(3) 1.38382(18) 0.36232(19) 0.0466(9) Uani 1 1 d . . .
H54A H 0.7549 1.3782 0.3239 0.056 Uiso 1 1 calc R . .
H54B H 0.7679 1.3849 0.3969 0.056 Uiso 1 1 calc R . .
C55 C 0.9510(3) 1.48031(19) 0.3493(2) 0.0512(10) Uani 1 1 d . . .
C56 C 0.9092(3) 1.4493(2) 0.2807(2) 0.0586(11) Uani 1 1 d . . .
H56 H 0.8455 1.4066 0.2599 0.070 Uiso 1 1 calc R . .
C57 C 0.9574(4) 1.4789(3) 0.2433(2) 0.0684(12) Uani 1 1 d . . .
H57 H 0.9265 1.4562 0.1971 0.082 Uiso 1 1 calc R . .
C58 C 1.0505(4) 1.5411(2) 0.2706(3) 0.0677(12) Uani 1 1 d . . .
H58 H 1.0819 1.5615 0.2438 0.081 Uiso 1 1 calc R . .
C59 C 1.0957(3) 1.5725(2) 0.3361(3) 0.0621(12) Uani 1 1 d . . .
H59 H 1.1607 1.6144 0.3553 0.074 Uiso 1 1 calc R . .
C60 C 1.0473(3) 1.54345(19) 0.3758(2) 0.0529(10) Uani 1 1 d . . .
O107 O 1.4745(3) 1.35163(19) 0.44170(15) 0.0871(10) Uani 1 1 d . . .
O108 O 1.5821(2) 1.43742(15) 0.42768(15) 0.0771(9) Uani 1 1 d . . .
N7 N 1.3617(2) 1.22509(18) 0.34131(18) 0.0552(9) Uani 1 1 d D . .
H7N H 1.383(3) 1.2607(19) 0.3865(11) 0.066 Uiso 1 1 d D . .
N8 N 1.5132(3) 1.37677(19) 0.40515(18) 0.0620(9) Uani 1 1 d . . .
C61 C 1.1532(3) 1.17406(19) 0.3089(2) 0.0492(10) Uani 1 1 d . . .
H61A H 1.1494 1.2148 0.3514 0.059 Uiso 1 1 calc R . .
H61B H 1.1413 1.1910 0.2743 0.059 Uiso 1 1 calc R . .
C62 C 1.2709(3) 1.1553(2) 0.3139(2) 0.0542(10) Uani 1 1 d . . .
H62A H 1.2772 1.1303 0.3428 0.065 Uiso 1 1 calc R . .
H62B H 1.2797 1.1209 0.2697 0.065 Uiso 1 1 calc R . .
C63 C 1.3964(2) 1.26131(18) 0.30646(18) 0.0407(8) Uani 1 1 d . . .
C64 C 1.3612(3) 1.2276(2) 0.2366(2) 0.0535(10) Uani 1 1 d . . .
H64 H 1.3062 1.1806 0.2147 0.064 Uiso 1 1 calc R . .
C65 C 1.4036(3) 1.2605(3) 0.2001(2) 0.0616(11) Uani 1 1 d . . .
H65 H 1.3821 1.2347 0.1534 0.074 Uiso 1 1 calc R . .
C66 C 1.4782(3) 1.3314(3) 0.2306(2) 0.0664(12) Uani 1 1 d . . .
H66 H 1.5051 1.3548 0.2048 0.080 Uiso 1 1 calc R . .
C67 C 1.5126(3) 1.3675(2) 0.2977(2) 0.0548(11) Uani 1 1 d . . .
H67 H 1.5640 1.4159 0.3189 0.066 Uiso 1 1 calc R . .
C68 C 1.4727(3) 1.33348(19) 0.33395(19) 0.0450(9) Uani 1 1 d . . .
O109 O 0.1210(2) 0.67264(14) 0.17227(13) 0.0590(7) Uani 1 1 d . . .
O110 O 0.0669(3) 0.56417(16) 0.09118(16) 0.0934(11) Uani 1 1 d . . .
N9 N 0.0610(2) 0.78747(16) 0.16525(16) 0.0500(8) Uani 1 1 d D . .
H9N H 0.101(3) 0.771(2) 0.1911(17) 0.060 Uiso 1 1 d D . .
N10 N 0.0687(3) 0.63113(17) 0.11549(16) 0.0520(8) Uani 1 1 d . . .
C69 C 0.1678(3) 0.91557(19) 0.19747(19) 0.0473(9) Uani 1 1 d . . .
H69A H 0.1793 0.9009 0.1520 0.057 Uiso 1 1 calc R . .
H69B H 0.1618 0.9683 0.2166 0.057 Uiso 1 1 calc R . .
C70 C 0.0601(3) 0.86591(18) 0.1967(2) 0.0559(11) Uani 1 1 d . . .
H70A H 0.0512 0.8801 0.2426 0.067 Uiso 1 1 calc R . .
H70B H -0.0075 0.8736 0.1731 0.067 Uiso 1 1 calc R . .
C71 C 0.0092(3) 0.73672(19) 0.10230(18) 0.0452(9) Uani 1 1 d . . .
C72 C -0.0518(3) 0.7573(2) 0.0579(2) 0.0590(11) Uani 1 1 d . . .
H72 H -0.0544 0.8082 0.0724 0.071 Uiso 1 1 calc R . .
C73 C -0.1064(4) 0.7068(3) -0.0044(2) 0.0704(12) Uani 1 1 d . . .
H73 H -0.1482 0.7227 -0.0320 0.084 Uiso 1 1 calc R . .
C74 C -0.1023(4) 0.6321(3) -0.0287(2) 0.0754(13) Uani 1 1 d . . .
H74 H -0.1397 0.5973 -0.0728 0.090 Uiso 1 1 calc R . .
C75 C -0.0439(4) 0.6097(2) 0.01159(19) 0.0629(11) Uani 1 1 d . . .
H75 H -0.0410 0.5587 -0.0047 0.076 Uiso 1 1 calc R . .
C76 C 0.0117(3) 0.66003(19) 0.07629(17) 0.0438(8) Uani 1 1 d . . .
O111 O 0.4700(2) 1.07129(16) -0.02044(13) 0.0680(8) Uani 1 1 d . . .
O112 O 0.5265(2) 1.10516(15) -0.09157(13) 0.0588(7) Uani 1 1 d . . .
N11 N 0.5865(2) 1.13680(17) 0.10257(14) 0.0459(8) Uani 1 1 d D . .
H11N H 0.530(2) 1.0964(15) 0.0706(14) 0.055 Uiso 1 1 d D . .
N12 N 0.5401(2) 1.11055(17) -0.03490(15) 0.0488(8) Uani 1 1 d . . .
C77 C 0.5256(3) 1.09120(18) 0.17920(15) 0.0357(8) Uani 1 1 d . . .
H77A H 0.4450 1.0932 0.1661 0.043 Uiso 1 1 calc R . .
H77B H 0.5341 1.0399 0.1530 0.043 Uiso 1 1 calc R . .
C78 C 0.6103(3) 1.14795(19) 0.17027(16) 0.0388(8) Uani 1 1 d . . .
H78A H 0.6053 1.1990 0.2001 0.047 Uiso 1 1 calc R . .
H78B H 0.6899 1.1435 0.1820 0.047 Uiso 1 1 calc R . .
C79 C 0.6559(3) 1.17606(19) 0.08013(16) 0.0397(8) Uani 1 1 d . . .
C80 C 0.7547(3) 1.23302(19) 0.12316(18) 0.0454(9) Uani 1 1 d . . .
H80 H 0.7695 1.2446 0.1686 0.055 Uiso 1 1 calc R . .
C81 C 0.8292(3) 1.2717(2) 0.10118(19) 0.0503(9) Uani 1 1 d . . .
H81 H 0.8949 1.3091 0.1316 0.060 Uiso 1 1 calc R . .
C82 C 0.8116(3) 1.2579(2) 0.03578(19) 0.0512(10) Uani 1 1 d . . .
H82 H 0.8644 1.2853 0.0213 0.061 Uiso 1 1 calc R . .
C83 C 0.7168(3) 1.2042(2) -0.00772(19) 0.0484(9) Uani 1 1 d . . .
H83 H 0.7041 1.1939 -0.0529 0.058 Uiso 1 1 calc R . .
C84 C 0.6383(3) 1.16429(19) 0.01342(16) 0.0403(8) Uani 1 1 d . . .
O113 O 0.1595(2) 0.34610(16) 0.17559(14) 0.0705(8) Uani 1 1 d . . .
O114 O 0.0767(2) 0.29681(15) 0.23190(14) 0.0681(8) Uani 1 1 d . . .
N13 N 0.3248(3) 0.47055(17) 0.23456(17) 0.0552(8) Uani 1 1 d D . .
H13N H 0.281(3) 0.4330(18) 0.1937(13) 0.066 Uiso 1 1 d D . .
N14 N 0.1499(2) 0.34616(17) 0.22946(16) 0.0519(8) Uani 1 1 d . . .
C85 C 0.3549(3) 0.6004(2) 0.2586(3) 0.0713(13) Uani 1 1 d . . .
H85A H 0.3012 0.5985 0.2212 0.086 Uiso 1 1 calc R . .
H85B H 0.3108 0.6003 0.2925 0.086 Uiso 1 1 calc R . .
C86 C 0.4075(3) 0.5324(2) 0.2351(2) 0.0632(12) Uani 1 1 d . . .
H86A H 0.4217 0.5196 0.1903 0.076 Uiso 1 1 calc R . .
H86B H 0.4821 0.5434 0.2653 0.076 Uiso 1 1 calc R . .
C87 C 0.3059(3) 0.4639(2) 0.2893(2) 0.0519(10) Uani 1 1 d . . .
C88 C 0.3721(3) 0.5178(2) 0.3514(2) 0.0689(13) Uani 1 1 d . . .
H88 H 0.4287 0.5588 0.3546 0.083 Uiso 1 1 calc R . .
C89 C 0.3555(4) 0.5117(3) 0.4081(2) 0.0844(16) Uani 1 1 d . . .
H89 H 0.4014 0.5489 0.4495 0.101 Uiso 1 1 calc R . .
C90 C 0.2745(4) 0.4531(3) 0.4065(2) 0.0813(14) Uani 1 1 d . . .
H90 H 0.2649 0.4502 0.4461 0.098 Uiso 1 1 calc R . .
C91 C 0.2085(4) 0.3998(2) 0.3471(2) 0.0622(11) Uani 1 1 d . . .
H91 H 0.1524 0.3594 0.3452 0.075 Uiso 1 1 calc R . .
C92 C 0.2231(3) 0.4043(2) 0.28887(18) 0.0484(9) Uani 1 1 d . . .
O115 O -0.2800(2) 0.59428(16) 0.28013(15) 0.0706(8) Uani 1 1 d . . .
O116 O -0.3278(3) 0.52438(18) 0.3257(2) 0.1020(13) Uani 1 1 d . . .
N15 N -0.1120(2) 0.71469(16) 0.33950(16) 0.0446(7) Uani 1 1 d D . .
H15N H -0.166(3) 0.6825(18) 0.3003(12) 0.054 Uiso 1 1 d D . .
N16 N -0.2684(2) 0.58124(17) 0.3285(2) 0.0579(9) Uani 1 1 d . . .
C93 C 0.0803(3) 0.75232(19) 0.32528(18) 0.0430(9) Uani 1 1 d . . .
H93A H 0.1132 0.7382 0.3590 0.052 Uiso 1 1 calc R . .
H93B H 0.0645 0.7084 0.2815 0.052 Uiso 1 1 calc R . .
C94 C -0.0287(3) 0.7753(2) 0.3391(2) 0.0492(9) Uani 1 1 d . . .
H94A H -0.0120 0.8199 0.3825 0.059 Uiso 1 1 calc R . .
H94B H -0.0615 0.7889 0.3050 0.059 Uiso 1 1 calc R . .
C95 C -0.1098(3) 0.69713(19) 0.39128(19) 0.0436(9) Uani 1 1 d . . .
C96 C -0.0324(3) 0.7428(2) 0.4520(2) 0.0556(10) Uani 1 1 d . . .
H96 H 0.0227 0.7853 0.4566 0.067 Uiso 1 1 calc R . .
C97 C -0.0345(4) 0.7275(3) 0.5042(2) 0.0681(12) Uani 1 1 d . . .
H97 H 0.0199 0.7595 0.5444 0.082 Uiso 1 1 calc R . .
C98 C -0.1121(4) 0.6676(3) 0.5014(3) 0.0805(14) Uani 1 1 d . . .
H98 H -0.1125 0.6590 0.5392 0.097 Uiso 1 1 calc R . .
C99 C -0.1895(4) 0.6200(3) 0.4429(3) 0.0685(12) Uani 1 1 d . . .
H99 H -0.2436 0.5781 0.4400 0.082 Uiso 1 1 calc R . .
C100 C -0.1882(3) 0.6334(2) 0.38839(19) 0.0459(9) Uani 1 1 d . . .
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 115.8(2) . . ?
C11 O11 C53 116.1(2) . . ?
C13 O13 C61 114.9(2) . . ?
C18 O18 C69 117.7(2) . . ?
C20 O20 C77 120.3(2) . . ?
C85 O25 C25 117.8(3) . . ?
C27 O27 C93 115.8(2) . . ?
C6 C1 C2 116.3(3) . . ?
C6 C1 C28 120.4(2) . . ?
C2 C1 C28 123.2(3) . . ?
C3 C2 C1 123.3(3) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C7 123.0(3) . . ?
C4 C3 C7 119.2(3) . . ?
O4 C4 C5 123.1(3) . . ?
O4 C4 C3 116.0(2) . . ?
C5 C4 C3 120.9(3) . . ?
C6 C5 C4 119.5(3) . . ?
C1 C6 C5 122.3(3) . . ?
C1 C6 O6 119.3(3) . . ?
C5 C6 O6 118.2(3) . . ?
C29 C7 C3 114.4(3) . . ?
C29 C7 C8 112.1(3) . . ?
C3 C7 C8 108.8(2) . . ?
C13 C8 C9 117.2(3) . . ?
C13 C8 C7 122.8(3) . . ?
C9 C8 C7 120.0(3) . . ?
C8 C9 C10 123.7(3) . . ?
C11 C10 C9 116.9(3) . . ?
C11 C10 C14 122.5(3) . . ?
C9 C10 C14 120.4(3) . . ?
C12 C11 O11 121.2(3) . . ?
C12 C11 C10 121.3(3) . . ?
O11 C11 C10 117.5(3) . . ?
C11 C12 C13 119.8(3) . . ?
C8 C13 O13 118.0(3) . . ?
C8 C13 C12 121.1(3) . . ?
O13 C13 C12 120.9(3) . . ?
C10 C14 C31 108.7(2) . . ?
C10 C14 C15 111.2(2) . . ?
C31 C14 C15 114.8(2) . . ?
C16 C15 C20 117.1(2) . . ?
C16 C15 C14 124.6(3) . . ?
C20 C15 C14 118.3(2) . . ?
C15 C16 C17 123.4(3) . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C21 120.2(2) . . ?
C16 C17 C21 123.0(3) . . ?
C17 C18 O18 117.3(2) . . ?
C17 C18 C19 122.4(2) . . ?
O18 C18 C19 120.2(3) . . ?
C20 C19 C18 118.2(3) . . ?
O20 C20 C19 123.5(3) . . ?
O20 C20 C15 114.5(2) . . ?
C19 C20 C15 122.0(3) . . ?
C17 C21 C22 110.8(2) . . ?
C17 C21 C33 114.0(2) . . ?
C22 C21 C33 111.3(2) . . ?
C27 C22 C23 116.6(3) . . ?
C27 C22 C21 122.9(2) . . ?
C23 C22 C21 120.5(2) . . ?
C22 C23 C24 123.8(3) . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 C28 122.2(3) . . ?
C23 C24 C28 120.6(3) . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 O25 117.3(3) . . ?
C26 C25 O25 121.6(3) . . ?
C25 C26 C27 119.4(3) . . ?
C22 C27 C26 121.9(3) . . ?
C22 C27 O27 117.3(3) . . ?
C26 C27 O27 120.8(2) . . ?
C1 C28 C24 110.5(3) . . ?
C1 C28 C35 114.5(2) . . ?
C24 C28 C35 110.0(2) . . ?
C7 C29 C30 113.5(3) . . ?
C32 C31 C14 115.3(3) . . ?
C34 C33 C21 113.5(2) . . ?
C36 C35 C28 113.1(3) . . ?
C39 N1 C38 124.9(3) . . ?
O102 N2 O101 121.4(3) . . ?
O102 N2 C44 118.9(3) . . ?
O101 N2 C44 119.6(3) . . ?
O4 C37 C38 107.0(3) . . ?
N1 C38 C37 114.1(3) . . ?
N1 C39 C44 124.3(3) . . ?
N1 C39 C40 120.8(3) . . ?
C44 C39 C40 114.9(3) . . ?
C41 C40 C39 121.6(4) . . ?
C40 C41 C42 122.7(3) . . ?
C43 C42 C41 117.6(4) . . ?
C42 C43 C44 121.1(4) . . ?
C43 C44 C39 122.1(3) . . ?
C43 C44 N2 116.0(3) . . ?
C39 C44 N2 121.9(3) . . ?
C47 N3 C46 123.8(3) . . ?
O103 N4 O104 120.3(5) . . ?
O103 N4 C52 120.7(4) . . ?
O104 N4 C52 118.9(5) . . ?
O6 C45 C46 107.0(3) . . ?
N3 C46 C45 108.8(3) . . ?
N3 C47 C52 123.2(4) . . ?
N3 C47 C48 120.1(4) . . ?
C52 C47 C48 116.6(4) . . ?
C49 C48 C47 121.2(4) . . ?
C48 C49 C50 121.2(5) . . ?
C51 C50 C49 119.6(5) . . ?
C50 C51 C52 120.4(5) . . ?
C47 C52 C51 120.9(4) . . ?
C47 C52 N4 122.0(4) . . ?
C51 C52 N4 117.1(4) . . ?
C55 N5 C54 125.3(3) . . ?
O105 N6 O106 121.2(4) . . ?
O105 N6 C60 120.0(3) . . ?
O106 N6 C60 118.8(4) . . ?
O11 C53 C54 107.8(2) . . ?
N5 C54 C53 110.6(3) . . ?
N5 C55 C56 121.8(3) . . ?
N5 C55 C60 123.1(4) . . ?
C56 C55 C60 115.0(4) . . ?
C57 C56 C55 121.9(4) . . ?
C56 C57 C58 121.8(5) . . ?
C59 C58 C57 118.9(4) . . ?
C58 C59 C60 120.4(4) . . ?
C59 C60 C55 121.9(4) . . ?
C59 C60 N6 116.8(3) . . ?
C55 C60 N6 121.2(4) . . ?
C63 N7 C62 124.2(3) . . ?
O108 N8 O107 121.3(4) . . ?
O108 N8 C68 119.6(4) . . ?
O107 N8 C68 119.1(3) . . ?
O13 C61 C62 108.1(3) . . ?
N7 C62 C61 108.6(3) . . ?
N7 C63 C68 124.7(3) . . ?
N7 C63 C64 121.4(3) . . ?
C68 C63 C64 113.8(3) . . ?
C65 C64 C63 122.2(3) . . ?
C64 C65 C66 120.6(4) . . ?
C67 C66 C65 119.7(4) . . ?
C68 C67 C66 119.5(4) . . ?
C67 C68 C63 124.0(4) . . ?
C67 C68 N8 115.4(3) . . ?
C63 C68 N8 120.6(3) . . ?
C71 N9 C70 126.9(3) . . ?
O109 N10 O110 120.0(3) . . ?
O109 N10 C76 120.7(3) . . ?
O110 N10 C76 119.3(3) . . ?
O18 C69 C70 108.3(3) . . ?
N9 C70 C69 112.4(3) . . ?
N9 C71 C76 122.9(3) . . ?
N9 C71 C72 121.7(3) . . ?
C76 C71 C72 115.4(3) . . ?
C73 C72 C71 122.2(4) . . ?
C72 C73 C74 121.2(4) . . ?
C75 C74 C73 118.9(4) . . ?
C74 C75 C76 121.4(4) . . ?
C75 C76 C71 120.9(3) . . ?
C75 C76 N10 117.5(3) . . ?
C71 C76 N10 121.6(3) . . ?
C79 N11 C78 122.6(3) . . ?
O111 N12 O112 120.9(3) . . ?
O111 N12 C84 120.7(3) . . ?
O112 N12 C84 118.4(3) . . ?
O20 C77 C78 103.7(2) . . ?
N11 C78 C77 110.7(2) . . ?
N11 C79 C80 120.7(3) . . ?
N11 C79 C84 124.1(3) . . ?
C80 C79 C84 115.2(3) . . ?
C81 C80 C79 121.9(3) . . ?
C80 C81 C82 121.7(3) . . ?
C83 C82 C81 118.8(3) . . ?
C82 C83 C84 120.8(3) . . ?
C83 C84 C79 121.5(3) . . ?
C83 C84 N12 117.1(3) . . ?
C79 C84 N12 121.3(3) . . ?
C87 N13 C86 124.4(3) . . ?
O114 N14 O113 120.9(3) . . ?
O114 N14 C92 119.6(3) . . ?
O113 N14 C92 119.5(3) . . ?
O25 C85 C86 108.6(3) . . ?
N13 C86 C85 107.2(3) . . ?
N13 C87 C88 119.5(4) . . ?
N13 C87 C92 124.4(3) . . ?
C88 C87 C92 116.1(4) . . ?
C89 C88 C87 120.6(4) . . ?
C90 C89 C88 122.3(4) . . ?
C91 C90 C89 118.8(5) . . ?
C90 C91 C92 120.4(4) . . ?
C91 C92 N14 116.2(3) . . ?
C91 C92 C87 121.8(3) . . ?
N14 C92 C87 122.0(4) . . ?
C95 N15 C94 124.2(3) . . ?
O116 N16 O115 119.8(4) . . ?
O116 N16 C100 119.6(4) . . ?
O115 N16 C100 120.5(3) . . ?
O27 C93 C94 108.4(3) . . ?
N15 C94 C93 110.2(3) . . ?
N15 C95 C96 121.4(3) . . ?
N15 C95 C100 123.0(3) . . ?
C96 C95 C100 115.6(4) . . ?
C97 C96 C95 121.2(4) . . ?
C96 C97 C98 122.6(4) . . ?
C97 C98 C99 118.9(4) . . ?
C98 C99 C100 119.9(4) . . ?
C99 C100 N16 117.6(4) . . ?
C99 C100 C95 121.7(4) . . ?
N16 C100 C95 120.7(3) . . ?
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 1.374(4) . ?
O4 C37 1.424(4) . ?
O6 C6 1.394(3) . ?
O6 C45 1.440(4) . ?
O11 C11 1.386(4) . ?
O11 C53 1.419(3) . ?
O13 C13 1.390(4) . ?
O13 C61 1.431(4) . ?
O18 C18 1.392(3) . ?
O18 C69 1.404(4) . ?
O20 C20 1.370(3) . ?
O20 C77 1.420(4) . ?
O25 C85 1.386(4) . ?
O25 C25 1.391(4) . ?
O27 C27 1.391(3) . ?
O27 C93 1.427(4) . ?
C1 C6 1.380(4) . ?
C1 C2 1.404(4) . ?
C1 C28 1.515(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.390(4) . ?
C3 C7 1.524(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.383(4) . ?
C7 C29 1.516(5) . ?
C7 C8 1.529(4) . ?
C8 C13 1.386(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.391(4) . ?
C10 C14 1.518(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.391(4) . ?
C14 C31 1.527(4) . ?
C14 C15 1.529(4) . ?
C15 C16 1.380(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.406(4) . ?
C17 C18 1.379(4) . ?
C17 C21 1.521(4) . ?
C18 C19 1.394(4) . ?
C19 C20 1.392(4) . ?
C21 C22 1.530(4) . ?
C21 C33 1.533(4) . ?
C22 C27 1.381(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.394(4) . ?
C24 C25 1.385(4) . ?
C24 C28 1.528(4) . ?
C25 C26 1.388(4) . ?
C26 C27 1.390(4) . ?
C28 C35 1.534(4) . ?
C29 C30 1.527(4) . ?
C31 C32 1.495(5) . ?
C33 C34 1.518(4) . ?
C35 C36 1.516(4) . ?
O101 N2 1.243(4) . ?
O102 N2 1.230(4) . ?
N1 C39 1.351(5) . ?
N1 C38 1.449(5) . ?
N2 C44 1.435(4) . ?
C37 C38 1.502(5) . ?
C39 C44 1.415(5) . ?
C39 C40 1.424(5) . ?
C40 C41 1.352(6) . ?
C41 C42 1.394(6) . ?
C42 C43 1.364(5) . ?
C43 C44 1.396(5) . ?
O103 N4 1.241(6) . ?
O104 N4 1.242(5) . ?
N3 C47 1.364(5) . ?
N3 C46 1.450(4) . ?
N4 C52 1.440(6) . ?
C45 C46 1.506(4) . ?
C47 C52 1.398(6) . ?
C47 C48 1.404(5) . ?
C48 C49 1.375(6) . ?
C49 C50 1.378(7) . ?
C50 C51 1.348(7) . ?
C51 C52 1.417(7) . ?
O105 N6 1.233(4) . ?
O106 N6 1.235(4) . ?
N5 C55 1.359(5) . ?
N5 C54 1.451(4) . ?
N6 C60 1.451(5) . ?
C53 C54 1.502(5) . ?
C55 C56 1.410(6) . ?
C55 C60 1.421(5) . ?
C56 C57 1.361(6) . ?
C57 C58 1.386(6) . ?
C58 C59 1.353(6) . ?
C59 C60 1.401(6) . ?
O107 N8 1.242(4) . ?
O108 N8 1.217(4) . ?
N7 C63 1.346(5) . ?
N7 C62 1.466(4) . ?
N8 C68 1.458(5) . ?
C61 C62 1.527(5) . ?
C63 C68 1.417(4) . ?
C63 C64 1.421(5) . ?
C64 C65 1.361(6) . ?
C65 C66 1.387(6) . ?
C66 C67 1.366(6) . ?
C67 C68 1.361(5) . ?
O109 N10 1.223(4) . ?
O110 N10 1.228(4) . ?
N9 C71 1.358(5) . ?
N9 C70 1.448(4) . ?
N10 C76 1.428(5) . ?
C69 C70 1.491(5) . ?
C71 C76 1.420(5) . ?
C71 C72 1.421(5) . ?
C72 C73 1.354(6) . ?
C73 C74 1.389(6) . ?
C74 C75 1.359(6) . ?
C75 C76 1.393(5) . ?
O111 N12 1.229(4) . ?
O112 N12 1.241(4) . ?
N11 C79 1.345(4) . ?
N11 C78 1.451(4) . ?
N12 C84 1.427(4) . ?
C77 C78 1.499(4) . ?
C79 C80 1.417(4) . ?
C79 C84 1.424(5) . ?
C80 C81 1.366(5) . ?
C81 C82 1.383(5) . ?
C82 C83 1.366(5) . ?
C83 C84 1.398(5) . ?
O113 N14 1.250(4) . ?
O114 N14 1.239(4) . ?
N13 C87 1.353(5) . ?
N13 C86 1.455(5) . ?
N14 C92 1.423(4) . ?
C85 C86 1.531(6) . ?
C87 C88 1.406(5) . ?
C87 C92 1.424(5) . ?
C88 C89 1.386(7) . ?
C89 C90 1.385(7) . ?
C90 C91 1.363(6) . ?
C91 C92 1.401(6) . ?
O115 N16 1.237(4) . ?
O116 N16 1.219(4) . ?
N15 C95 1.370(5) . ?
N15 C94 1.449(4) . ?
N16 C100 1.430(5) . ?
C93 C94 1.487(5) . ?
C95 C96 1.403(5) . ?
C95 C100 1.435(5) . ?
C96 C97 1.356(6) . ?
C97 C98 1.371(7) . ?
C98 C99 1.378(7) . ?
C99 C100 1.382(6) . ?
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 0.913(19) 1.91(3) 2.629(4) 134(3) .
N3 H3N O103 0.931(19) 1.92(3) 2.627(4) 131(3) .
N5 H5N O105 0.926(19) 1.93(3) 2.612(4) 129(3) .
N5 H5N O105 0.926(19) 2.27(3) 3.038(5) 140(3) 2_786
N7 H7N O107 0.950(19) 1.80(3) 2.612(4) 142(3) .
N7 H7N N8 0.950(19) 2.43(4) 2.931(4) 113(3) .
N9 H9N O109 0.920(19) 1.92(3) 2.609(4) 131(3) .
N11 H11N O111 0.923(19) 1.93(3) 2.630(4) 131(3) .
N13 H13N O113 0.938(19) 1.94(3) 2.631(4) 129(3) .
N15 H15N O115 0.936(19) 1.90(3) 2.599(4) 130(3) .
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 -2.3(5) . . . . ?
C28 C1 C2 C3 179.1(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C7 175.1(3) . . . . ?
C37 O4 C4 C5 20.4(5) . . . . ?
C37 O4 C4 C3 -160.0(3) . . . . ?
C2 C3 C4 O4 -179.0(3) . . . . ?
C7 C3 C4 O4 6.2(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C7 C3 C4 C5 -174.3(3) . . . . ?
O4 C4 C5 C6 179.8(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C2 C1 C6 C5 3.2(5) . . . . ?
C28 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 O6 178.5(3) . . . . ?
C28 C1 C6 O6 -2.9(4) . . . . ?
C4 C5 C6 C1 -2.3(5) . . . . ?
C4 C5 C6 O6 -177.6(3) . . . . ?
C45 O6 C6 C1 117.3(3) . . . . ?
C45 O6 C6 C5 -67.2(4) . . . . ?
C2 C3 C7 C29 11.1(4) . . . . ?
C4 C3 C7 C29 -174.3(3) . . . . ?
C2 C3 C7 C8 -115.1(3) . . . . ?
C4 C3 C7 C8 59.5(4) . . . . ?
C29 C7 C8 C13 99.7(3) . . . . ?
C3 C7 C8 C13 -132.8(3) . . . . ?
C29 C7 C8 C9 -81.2(3) . . . . ?
C3 C7 C8 C9 46.3(4) . . . . ?
C13 C8 C9 C10 -0.8(5) . . . . ?
C7 C8 C9 C10 -180.0(3) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C8 C9 C10 C14 -173.8(3) . . . . ?
C53 O11 C11 C12 -28.3(4) . . . . ?
C53 O11 C11 C10 151.6(3) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C14 C10 C11 C12 174.8(3) . . . . ?
C9 C10 C11 O11 179.4(3) . . . . ?
C14 C10 C11 O11 -5.1(4) . . . . ?
O11 C11 C12 C13 178.4(3) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C9 C8 C13 O13 179.7(3) . . . . ?
C7 C8 C13 O13 -1.2(4) . . . . ?
C9 C8 C13 C12 -1.4(5) . . . . ?
C7 C8 C13 C12 177.7(3) . . . . ?
C61 O13 C13 C8 -148.1(3) . . . . ?
C61 O13 C13 C12 33.0(4) . . . . ?
C11 C12 C13 C8 2.5(5) . . . . ?
C11 C12 C13 O13 -178.6(3) . . . . ?
C11 C10 C14 C31 -103.0(3) . . . . ?
C9 C10 C14 C31 72.3(3) . . . . ?
C11 C10 C14 C15 129.6(3) . . . . ?
C9 C10 C14 C15 -55.1(4) . . . . ?
C10 C14 C15 C16 115.3(3) . . . . ?
C31 C14 C15 C16 -8.6(4) . . . . ?
C10 C14 C15 C20 -65.3(3) . . . . ?
C31 C14 C15 C20 170.7(3) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C15 C16 C17 C21 -177.5(3) . . . . ?
C16 C17 C18 O18 178.4(2) . . . . ?
C21 C17 C18 O18 -3.1(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C21 C17 C18 C19 178.7(3) . . . . ?
C69 O18 C18 C17 130.2(3) . . . . ?
C69 O18 C18 C19 -51.5(4) . . . . ?
C17 C18 C19 C20 -1.7(5) . . . . ?
O18 C18 C19 C20 -179.9(3) . . . . ?
C77 O20 C20 C19 -5.4(4) . . . . ?
C77 O20 C20 C15 174.5(3) . . . . ?
C18 C19 C20 O20 -177.9(3) . . . . ?
C18 C19 C20 C15 2.2(5) . . . . ?
C16 C15 C20 O20 178.9(3) . . . . ?
C14 C15 C20 O20 -0.5(4) . . . . ?
C16 C15 C20 C19 -1.1(4) . . . . ?
C14 C15 C20 C19 179.5(3) . . . . ?
C18 C17 C21 C22 73.9(3) . . . . ?
C16 C17 C21 C22 -107.6(3) . . . . ?
C18 C17 C21 C33 -159.7(3) . . . . ?
C16 C17 C21 C33 18.8(4) . . . . ?
C17 C21 C22 C27 -131.9(3) . . . . ?
C33 C21 C22 C27 100.2(3) . . . . ?
C17 C21 C22 C23 47.6(4) . . . . ?
C33 C21 C22 C23 -80.3(3) . . . . ?
C27 C22 C23 C24 1.2(5) . . . . ?
C21 C22 C23 C24 -178.3(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C28 178.6(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C28 C24 C25 C26 179.9(3) . . . . ?
C23 C24 C25 O25 177.9(3) . . . . ?
C28 C24 C25 O25 -0.5(5) . . . . ?
C85 O25 C25 C24 -175.3(4) . . . . ?
C85 O25 C25 C26 4.3(5) . . . . ?
C24 C25 C26 C27 1.9(5) . . . . ?
O25 C25 C26 C27 -177.7(3) . . . . ?
C23 C22 C27 C26 -1.1(5) . . . . ?
C21 C22 C27 C26 178.5(3) . . . . ?
C23 C22 C27 O27 -179.4(3) . . . . ?
C21 C22 C27 O27 0.1(4) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
C25 C26 C27 O27 177.9(3) . . . . ?
C93 O27 C27 C22 -161.1(3) . . . . ?
C93 O27 C27 C26 20.5(4) . . . . ?
C6 C1 C28 C24 -55.2(4) . . . . ?
C2 C1 C28 C24 123.3(3) . . . . ?
C6 C1 C28 C35 179.9(3) . . . . ?
C2 C1 C28 C35 -1.6(4) . . . . ?
C25 C24 C28 C1 128.5(3) . . . . ?
C23 C24 C28 C1 -49.8(4) . . . . ?
C25 C24 C28 C35 -104.1(3) . . . . ?
C23 C24 C28 C35 77.6(4) . . . . ?
C3 C7 C29 C30 171.8(3) . . . . ?
C8 C7 C29 C30 -63.7(4) . . . . ?
C10 C14 C31 C32 164.7(3) . . . . ?
C15 C14 C31 C32 -70.0(4) . . . . ?
C17 C21 C33 C34 172.2(3) . . . . ?
C22 C21 C33 C34 -61.6(3) . . . . ?
C1 C28 C35 C36 -173.6(3) . . . . ?
C24 C28 C35 C36 61.2(4) . . . . ?
C4 O4 C37 C38 165.2(3) . . . . ?
C39 N1 C38 C37 78.6(4) . . . . ?
O4 C37 C38 N1 61.5(4) . . . . ?
C38 N1 C39 C44 175.3(3) . . . . ?
C38 N1 C39 C40 -3.8(5) . . . . ?
N1 C39 C40 C41 179.9(3) . . . . ?
C44 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C41 C42 C43 C44 -0.2(6) . . . . ?
C42 C43 C44 C39 1.1(6) . . . . ?
C42 C43 C44 N2 -176.8(3) . . . . ?
N1 C39 C44 C43 179.5(3) . . . . ?
C40 C39 C44 C43 -1.3(5) . . . . ?
N1 C39 C44 N2 -2.8(5) . . . . ?
C40 C39 C44 N2 176.4(3) . . . . ?
O102 N2 C44 C43 1.3(5) . . . . ?
O101 N2 C44 C43 -179.4(3) . . . . ?
O102 N2 C44 C39 -176.5(3) . . . . ?
O101 N2 C44 C39 2.8(5) . . . . ?
C6 O6 C45 C46 151.2(3) . . . . ?
C47 N3 C46 C45 -177.2(3) . . . . ?
O6 C45 C46 N3 -66.2(3) . . . . ?
C46 N3 C47 C52 177.7(4) . . . . ?
C46 N3 C47 C48 -4.9(6) . . . . ?
N3 C47 C48 C49 179.3(4) . . . . ?
C52 C47 C48 C49 -3.1(6) . . . . ?
C47 C48 C49 C50 1.8(7) . . . . ?
C48 C49 C50 C51 0.5(8) . . . . ?
C49 C50 C51 C52 -1.4(8) . . . . ?
N3 C47 C52 C51 179.7(4) . . . . ?
C48 C47 C52 C51 2.2(6) . . . . ?
N3 C47 C52 N4 -1.3(7) . . . . ?
C48 C47 C52 N4 -178.9(4) . . . . ?
C50 C51 C52 C47 0.0(8) . . . . ?
C50 C51 C52 N4 -179.0(5) . . . . ?
O103 N4 C52 C47 -6.5(7) . . . . ?
O104 N4 C52 C47 171.5(5) . . . . ?
O103 N4 C52 C51 172.5(5) . . . . ?
O104 N4 C52 C51 -9.5(7) . . . . ?
C11 O11 C53 C54 -163.1(3) . . . . ?
C55 N5 C54 C53 78.3(5) . . . . ?
O11 C53 C54 N5 168.3(3) . . . . ?
C54 N5 C55 C56 12.4(6) . . . . ?
C54 N5 C55 C60 -171.1(3) . . . . ?
N5 C55 C56 C57 176.0(4) . . . . ?
C60 C55 C56 C57 -0.7(6) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C56 C57 C58 C59 1.2(7) . . . . ?
C57 C58 C59 C60 -1.6(6) . . . . ?
C58 C59 C60 C55 0.8(6) . . . . ?
C58 C59 C60 N6 178.0(4) . . . . ?
N5 C55 C60 C59 -176.3(4) . . . . ?
C56 C55 C60 C59 0.4(5) . . . . ?
N5 C55 C60 N6 6.6(6) . . . . ?
C56 C55 C60 N6 -176.7(3) . . . . ?
O105 N6 C60 C59 -177.4(4) . . . . ?
O106 N6 C60 C59 2.1(5) . . . . ?
O105 N6 C60 C55 -0.2(6) . . . . ?
O106 N6 C60 C55 179.4(4) . . . . ?
C13 O13 C61 C62 156.1(3) . . . . ?
C63 N7 C62 C61 -78.2(5) . . . . ?
O13 C61 C62 N7 -170.4(3) . . . . ?
C62 N7 C63 C68 171.3(3) . . . . ?
C62 N7 C63 C64 -11.1(5) . . . . ?
N7 C63 C64 C65 -173.9(4) . . . . ?
C68 C63 C64 C65 4.0(5) . . . . ?
C63 C64 C65 C66 -4.3(6) . . . . ?
C64 C65 C66 C67 2.4(7) . . . . ?
C65 C66 C67 C68 -0.4(6) . . . . ?
C66 C67 C68 C63 0.4(6) . . . . ?
C66 C67 C68 N8 -179.3(3) . . . . ?
N7 C63 C68 C67 175.8(3) . . . . ?
C64 C63 C68 C67 -2.0(5) . . . . ?
N7 C63 C68 N8 -4.6(5) . . . . ?
C64 C63 C68 N8 177.6(3) . . . . ?
O108 N8 C68 C67 -3.1(5) . . . . ?
O107 N8 C68 C67 175.2(4) . . . . ?
O108 N8 C68 C63 177.2(3) . . . . ?
O107 N8 C68 C63 -4.4(5) . . . . ?
C18 O18 C69 C70 -148.8(3) . . . . ?
C71 N9 C70 C69 -98.8(4) . . . . ?
O18 C69 C70 N9 -63.5(4) . . . . ?
C70 N9 C71 C76 -177.9(3) . . . . ?
C70 N9 C71 C72 2.0(6) . . . . ?
N9 C71 C72 C73 -178.2(4) . . . . ?
C76 C71 C72 C73 1.7(6) . . . . ?
C71 C72 C73 C74 -2.0(7) . . . . ?
C72 C73 C74 C75 1.2(7) . . . . ?
C73 C74 C75 C76 -0.2(7) . . . . ?
C74 C75 C76 C71 0.0(6) . . . . ?
C74 C75 C76 N10 178.6(4) . . . . ?
N9 C71 C76 C75 179.2(4) . . . . ?
C72 C71 C76 C75 -0.7(5) . . . . ?
N9 C71 C76 N10 0.6(5) . . . . ?
C72 C71 C76 N10 -179.2(3) . . . . ?
O109 N10 C76 C75 178.6(3) . . . . ?
O110 N10 C76 C75 0.2(5) . . . . ?
O109 N10 C76 C71 -2.8(5) . . . . ?
O110 N10 C76 C71 178.8(4) . . . . ?
C20 O20 C77 C78 -175.9(3) . . . . ?
C79 N11 C78 C77 -174.1(3) . . . . ?
O20 C77 C78 N11 -176.2(3) . . . . ?
C78 N11 C79 C80 -2.5(5) . . . . ?
C78 N11 C79 C84 177.0(3) . . . . ?
N11 C79 C80 C81 177.3(4) . . . . ?
C84 C79 C80 C81 -2.2(5) . . . . ?
C79 C80 C81 C82 0.7(6) . . . . ?
C80 C81 C82 C83 0.1(6) . . . . ?
C81 C82 C83 C84 0.6(6) . . . . ?
C82 C83 C84 C79 -2.2(6) . . . . ?
C82 C83 C84 N12 178.4(3) . . . . ?
N11 C79 C84 C83 -176.6(4) . . . . ?
C80 C79 C84 C83 2.9(5) . . . . ?
N11 C79 C84 N12 2.7(6) . . . . ?
C80 C79 C84 N12 -177.8(3) . . . . ?
O111 N12 C84 C83 177.1(3) . . . . ?
O112 N12 C84 C83 -3.9(5) . . . . ?
O111 N12 C84 C79 -2.3(5) . . . . ?
O112 N12 C84 C79 176.8(3) . . . . ?
C25 O25 C85 C86 177.7(3) . . . . ?
C87 N13 C86 C85 -74.6(5) . . . . ?
O25 C85 C86 N13 156.2(4) . . . . ?
C86 N13 C87 C88 -2.6(6) . . . . ?
C86 N13 C87 C92 178.4(3) . . . . ?
N13 C87 C88 C89 -179.1(4) . . . . ?
C92 C87 C88 C89 0.0(6) . . . . ?
C87 C88 C89 C90 0.1(7) . . . . ?
C88 C89 C90 C91 -0.1(8) . . . . ?
C89 C90 C91 C92 0.2(7) . . . . ?
C90 C91 C92 N14 -179.7(4) . . . . ?
C90 C91 C92 C87 -0.1(6) . . . . ?
O114 N14 C92 C91 1.8(5) . . . . ?
O113 N14 C92 C91 -178.9(4) . . . . ?
O114 N14 C92 C87 -177.8(3) . . . . ?
O113 N14 C92 C87 1.5(5) . . . . ?
N13 C87 C92 C91 179.1(4) . . . . ?
C88 C87 C92 C91 0.0(6) . . . . ?
N13 C87 C92 N14 -1.3(6) . . . . ?
C88 C87 C92 N14 179.6(3) . . . . ?
C27 O27 C93 C94 167.5(3) . . . . ?
C95 N15 C94 C93 79.1(4) . . . . ?
O27 C93 C94 N15 -179.1(3) . . . . ?
C94 N15 C95 C96 7.3(5) . . . . ?
C94 N15 C95 C100 -175.1(3) . . . . ?
N15 C95 C96 C97 176.4(4) . . . . ?
C100 C95 C96 C97 -1.3(5) . . . . ?
C95 C96 C97 C98 -0.6(7) . . . . ?
C96 C97 C98 C99 1.4(7) . . . . ?
C97 C98 C99 C100 -0.2(7) . . . . ?
C98 C99 C100 N16 178.5(4) . . . . ?
C98 C99 C100 C95 -1.7(6) . . . . ?
O116 N16 C100 C99 -6.0(5) . . . . ?
O115 N16 C100 C99 172.3(4) . . . . ?
O116 N16 C100 C95 174.2(4) . . . . ?
O115 N16 C100 C95 -7.5(5) . . . . ?
N15 C95 C100 C99 -175.3(3) . . . . ?
C96 C95 C100 C99 2.4(5) . . . . ?
N15 C95 C100 N16 4.5(5) . . . . ?
C96 C95 C100 N16 -177.8(3) . . . . ?
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 0.500 0.500 1.000 266 87 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 51034390
