#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151058.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_7151058
loop_
_publ_author_name
'Kondo, Shin-Ichi'
'Hayashi, Tomohiro'
'Sakuno, Yuichi'
'Takezawa, Yoko'
'Yokoyama, Takashi'
'Unno, Masafumi'
'Yano, Yumihiko'
_publ_section_title
;
 Synthesis of cyclic bis- and trismelamine derivatives and their
 complexation properties with barbiturates.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              907
_journal_page_last               916
_journal_paper_doi               10.1039/b615537e
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C69 H100 N22 O6 '
_chemical_formula_sum            'C69 H100 N22 O6'
_chemical_formula_weight         1333.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.348(10)
_cell_angle_beta                 71.330(10)
_cell_angle_gamma                88.860(10)
_cell_formula_units_Z            2
_cell_length_a                   14.995(2)
_cell_length_b                   15.949(2)
_cell_length_c                   17.6433(4)
_cell_measurement_reflns_used    20400
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      1.4
_cell_volume                     3692.2(8)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.730
_diffrn_measurement_device_type  'Rigaku RAXIS-IV++'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39399
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15745
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2368
_reflns_number_gt                5059
_reflns_number_total             15745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615537e.txt
_cod_data_source_block           '__Host-guest'
_cod_original_formula_sum        'C69 H100 N22 O6 '
_cod_database_code               7151058
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
N31 N -0.4465(2) 0.2067(2) 1.0764(2) 0.0442(8) Uani 1 1 d . . .
N41 N 0.1375(2) 0.0325(2) 0.46849(18) 0.0367(8) Uani 1 1 d . . .
H115 H 0.0988 0.0153 0.4472 0.044 Uiso 1 1 calc R . .
N34 N -0.0678(2) 0.1214(2) 0.8327(2) 0.0425(8) Uani 1 1 d . . .
N42 N 0.1548(2) 0.0611(2) 0.58571(18) 0.0355(7) Uani 1 1 d . . .
H96 H 0.1284 0.0665 0.6357 0.043 Uiso 1 1 calc R . .
N40 N 0.1163(2) 0.4342(2) 0.9092(2) 0.0418(8) Uani 1 1 d . . .
N36 N 0.2179(2) 0.1202(2) 0.7458(2) 0.0412(8) Uani 1 1 d . . .
H108 H 0.2408 0.1027 0.7022 0.049 Uiso 1 1 calc R . .
N7 N -0.3800(2) 0.3311(2) 0.81698(19) 0.0424(8) Uani 1 1 d . . .
H103 H -0.3482 0.3855 0.7923 0.051 Uiso 1 1 calc R . .
O6 O -0.13775(19) 0.39622(19) 0.95481(16) 0.0447(7) Uani 1 1 d . . .
N9 N -0.4604(2) 0.2096(2) 0.9437(2) 0.0428(8) Uani 1 1 d . . .
C102 C 0.3111(3) 0.3139(3) 0.7462(2) 0.0383(9) Uani 1 1 d . . .
H116 H 0.2608 0.3047 0.7986 0.046 Uiso 1 1 calc R . .
C101 C 0.2845(3) 0.1462(3) 0.7805(2) 0.0428(10) Uani 1 1 d . . .
H117 H 0.3311 0.1014 0.7860 0.051 Uiso 1 1 calc R . .
H118 H 0.2495 0.1447 0.8391 0.051 Uiso 1 1 calc R . .
N12 N 0.1616(2) 0.3893(2) 1.03595(19) 0.0405(8) Uani 1 1 d . . .
C104 C -0.1149(3) 0.4273(3) 0.8764(2) 0.0388(9) Uani 1 1 d . . .
C103 C 0.0979(3) 0.4030(3) 0.9961(2) 0.0380(9) Uani 1 1 d . . .
C105 C 0.0985(3) 0.0393(3) 0.5477(2) 0.0340(8) Uani 1 1 d . . .
N16 N 0.0729(2) 0.0938(2) 0.73672(18) 0.0363(7) Uani 1 1 d . . .
O8 O 0.00967(18) 0.0250(2) 0.58313(16) 0.0429(7) Uani 1 1 d . . .
N18 N -0.1799(2) 0.4324(2) 0.8347(2) 0.0440(8) Uani 1 1 d . . .
H97 H -0.2387 0.4093 0.8674 0.053 Uiso 1 1 calc R . .
O9 O 0.25966(19) 0.0502(2) 0.34695(16) 0.0492(8) Uani 1 1 d . . .
N20 N -0.3567(2) 0.3250(2) 0.94080(19) 0.0410(8) Uani 1 1 d . . .
C98 C -0.3990(3) 0.2861(3) 0.9037(2) 0.0393(9) Uani 1 1 d . . .
N22 N 0.0859(2) 0.1472(2) 0.8425(2) 0.0407(8) Uani 1 1 d . . .
O10 O 0.30011(18) 0.0900(2) 0.58865(16) 0.0449(7) Uani 1 1 d . . .
N24 N -0.0215(2) 0.4590(2) 0.82414(19) 0.0415(8) Uani 1 1 d . . .
H98 H 0.0209 0.4526 0.8501 0.050 Uiso 1 1 calc R . .
O7 O 0.0943(2) 0.5297(2) 0.69552(18) 0.0568(8) Uani 1 1 d . . .
C100 C 0.1242(3) 0.1215(3) 0.7764(2) 0.0341(8) Uani 1 1 d . . .
C99 C -0.0237(3) 0.0934(3) 0.7691(2) 0.0394(9) Uani 1 1 d . . .
C106 C 0.2509(3) 0.0748(3) 0.5494(2) 0.0382(9) Uani 1 1 d . . .
N38 N 0.2799(2) 0.4294(2) 0.8959(2) 0.0412(8) Uani 1 1 d . . .
O5 O -0.2243(2) 0.4733(2) 0.71698(17) 0.0553(8) Uani 1 1 d . . .
N30 N 0.0051(2) 0.3842(2) 1.0458(2) 0.0441(8) Uani 1 1 d . . .
H119 H -0.0371 0.3998 1.0196 0.053 Uiso 1 1 calc R . .
C32 C 0.4209(3) 0.3955(3) 0.9646(3) 0.0499(11) Uani 1 1 d . . .
H120 H 0.4222 0.3616 0.9273 0.060 Uiso 1 1 calc R . .
H121 H 0.4562 0.3636 1.0038 0.060 Uiso 1 1 calc R . .
C33 C -0.1608(3) 0.4704(3) 0.7467(2) 0.0414(10) Uani 1 1 d . . .
C34 C -0.2894(3) 0.1848(3) 0.7526(3) 0.0441(10) Uani 1 1 d . . .
H132 H -0.3170 0.1551 0.8137 0.053 Uiso 1 1 calc R . .
C35 C -0.1164(3) 0.2736(3) 1.1707(2) 0.0390(9) Uani 1 1 d . . .
C36 C -0.4811(3) 0.1741(3) 1.0298(2) 0.0407(9) Uani 1 1 d . . .
C37 C -0.1773(3) 0.0633(3) 0.7553(3) 0.0493(11) Uani 1 1 d . . .
H109 H -0.2039 0.0496 0.8182 0.059 Uiso 1 1 calc R . .
H110 H -0.2021 0.0131 0.7447 0.059 Uiso 1 1 calc R . .
C38 C -0.0096(3) 0.1463(3) 0.8676(2) 0.0419(10) Uani 1 1 d . . .
C39 C 0.3572(3) 0.4012(3) 0.6939(2) 0.0420(10) Uani 1 1 d . . .
C40 C 0.3314(3) 0.4820(3) 0.7180(3) 0.0474(10) Uani 1 1 d . . .
H122 H 0.3756 0.4927 0.7456 0.057 Uiso 1 1 calc R . .
H123 H 0.3405 0.5361 0.6643 0.057 Uiso 1 1 calc R . .
C41 C 0.2324(3) 0.0504(3) 0.4200(2) 0.0374(9) Uani 1 1 d . . .
N32 N -0.5440(2) 0.0981(2) 1.0752(2) 0.0451(9) Uani 1 1 d . . .
C43 C -0.3847(3) 0.2824(3) 1.0279(3) 0.0418(10) Uani 1 1 d . . .
C44 C -0.5730(3) 0.0556(3) 1.1691(2) 0.0478(11) Uani 1 1 d . . .
H111 H -0.6386 0.0258 1.1922 0.057 Uiso 1 1 calc R . .
H112 H -0.5725 0.1031 1.1927 0.057 Uiso 1 1 calc R . .
C45 C 0.3370(3) 0.2404(3) 0.7236(3) 0.0458(10) Uani 1 1 d . . .
N29 N -0.3490(2) 0.3218(3) 1.0693(2) 0.0499(10) Uani 1 1 d . . .
H113 H -0.3132 0.3739 1.0376 0.060 Uiso 1 1 calc R . .
N37 N 0.2342(2) 0.4728(2) 0.7765(2) 0.0445(8) Uani 1 1 d . . .
H124 H 0.1889 0.4868 0.7538 0.053 Uiso 1 1 calc R . .
C49 C -0.1996(3) 0.3054(3) 1.1594(2) 0.0397(9) Uani 1 1 d . . .
H133 H -0.2021 0.3690 1.1356 0.048 Uiso 1 1 calc R . .
C50 C 0.0105(3) 0.4996(3) 0.7354(2) 0.0437(10) Uani 1 1 d . . .
C51 C -0.0601(3) 0.5083(3) 0.6874(2) 0.0415(10) Uani 1 1 d . . .
C52 C -0.2807(3) 0.2465(3) 1.1821(2) 0.0425(10) Uani 1 1 d . . .
C53 C 0.2102(3) 0.4440(3) 0.8637(2) 0.0392(9) Uani 1 1 d . . .
C54 C -0.1141(3) 0.1805(3) 1.2074(3) 0.0493(11) Uani 1 1 d . . .
H134 H -0.0576 0.1572 1.2154 0.059 Uiso 1 1 calc R . .
N39 N 0.3218(2) 0.3935(3) 1.0173(2) 0.0444(9) Uani 1 1 d . . .
C56 C 0.3000(3) 0.0702(3) 0.4610(2) 0.0375(9) Uani 1 1 d . . .
C57 C -0.4091(3) 0.2953(3) 0.7617(2) 0.0445(10) Uani 1 1 d . . .
H104 H -0.4338 0.3437 0.7220 0.053 Uiso 1 1 calc R . .
H105 H -0.4605 0.2450 0.7982 0.053 Uiso 1 1 calc R . .
C58 C -0.1553(3) 0.1749(3) 0.9649(3) 0.0512(11) Uani 1 1 d . . .
H135 H -0.1772 0.1966 0.9143 0.061 Uiso 1 1 calc R . .
H136 H -0.1700 0.2189 0.9936 0.061 Uiso 1 1 calc R . .
C59 C -0.0254(4) 0.4571(3) 0.6275(3) 0.0549(12) Uani 1 1 d . . .
H152 H -0.0676 0.4650 0.5927 0.066 Uiso 1 1 calc R . .
H153 H 0.0387 0.4855 0.5868 0.066 Uiso 1 1 calc R . .
C60 C -0.3267(3) 0.2615(3) 0.7095(3) 0.0457(11) Uani 1 1 d . . .
N35 N -0.0515(2) 0.1722(2) 0.9345(2) 0.0445(9) Uani 1 1 d . . .
N33 N -0.0746(2) 0.0659(2) 0.7305(2) 0.0454(9) Uani 1 1 d . . .
H114 H -0.0443 0.0486 0.6880 0.055 Uiso 1 1 calc R . .
C63 C 0.2521(3) 0.4041(3) 0.9825(3) 0.0423(10) Uani 1 1 d . . .
C64 C 0.3617(3) 0.1614(3) 0.4003(2) 0.0482(11) Uani 1 1 d . . .
H125 H 0.4096 0.1705 0.4251 0.058 Uiso 1 1 calc R . .
H126 H 0.3960 0.1577 0.3437 0.058 Uiso 1 1 calc R . .
C65 C 0.3122(4) -0.1031(3) 0.5271(3) 0.0541(12) Uani 1 1 d . . .
H99 H 0.2689 -0.1048 0.5835 0.065 Uiso 1 1 calc R . .
H100 H 0.2734 -0.1182 0.4968 0.065 Uiso 1 1 calc R . .
C66 C 0.0064(3) 0.1956(3) 0.9790(3) 0.0532(12) Uani 1 1 d . . .
H137 H -0.0296 0.2312 1.0119 0.064 Uiso 1 1 calc R . .
H138 H 0.0646 0.2344 0.9351 0.064 Uiso 1 1 calc R . .
C67 C -0.2762(4) 0.1546(3) 1.2191(3) 0.0533(12) Uani 1 1 d . . .
H139 H -0.3303 0.1134 1.2356 0.064 Uiso 1 1 calc R . .
C68 C -0.0580(3) 0.6094(3) 0.6331(2) 0.0434(10) Uani 1 1 d . . .
H68 H -0.0995 0.6155 0.5980 0.052 Uiso 1 1 calc R . .
H69 H 0.0073 0.6332 0.5926 0.052 Uiso 1 1 calc R . .
C69 C -0.2116(3) 0.1499(3) 0.7079(3) 0.0437(10) Uani 1 1 d . . .
C70 C -0.0292(3) 0.3401(3) 1.1395(2) 0.0478(11) Uani 1 1 d . . .
H57 H -0.0448 0.3865 1.1652 0.057 Uiso 1 1 calc R . .
H58 H 0.0212 0.3074 1.1590 0.057 Uiso 1 1 calc R . .
C71 C -0.5097(4) -0.0133(3) 1.1991(3) 0.0643(14) Uani 1 1 d . . .
H32 H -0.5049 -0.0572 1.1714 0.096 Uiso 1 1 calc R . .
H33 H -0.5362 -0.0451 1.2621 0.096 Uiso 1 1 calc R . .
H34 H -0.4466 0.0172 1.1834 0.096 Uiso 1 1 calc R . .
C72 C 0.0451(4) 0.7900(3) 0.6134(3) 0.0646(14) Uani 1 1 d . . .
H70 H 0.0583 0.7821 0.6664 0.097 Uiso 1 1 calc R . .
H71 H 0.0645 0.8532 0.5724 0.097 Uiso 1 1 calc R . .
H72 H 0.0806 0.7496 0.5873 0.097 Uiso 1 1 calc R . .
C73 C -0.5935(3) 0.0645(3) 1.0297(3) 0.0559(12) Uani 1 1 d . . .
H106 H -0.6169 -0.0005 1.0641 0.067 Uiso 1 1 calc R . .
H107 H -0.5479 0.0697 0.9729 0.067 Uiso 1 1 calc R . .
C74 C -0.1731(3) 0.1955(4) 0.6182(3) 0.0592(13) Uani 1 1 d . . .
H140 H -0.1220 0.1730 0.5858 0.071 Uiso 1 1 calc R . .
C75 C -0.3645(3) 0.2860(3) 1.1616(2) 0.0555(13) Uani 1 1 d . . .
H141 H -0.4195 0.2387 1.1919 0.067 Uiso 1 1 calc R . .
H142 H -0.3799 0.3354 1.1833 0.067 Uiso 1 1 calc R . .
C76 C -0.0210(4) 0.3560(3) 0.6719(3) 0.0652(14) Uani 1 1 d . . .
H73 H -0.0860 0.3240 0.6989 0.078 Uiso 1 1 calc R . .
H74 H 0.0062 0.3461 0.7184 0.078 Uiso 1 1 calc R . .
C77 C 0.4591(4) 0.3399(4) 0.5939(3) 0.0695(15) Uani 1 1 d . . .
H59 H 0.5095 0.3489 0.5416 0.083 Uiso 1 1 calc R . .
C78 C 0.3644(3) -0.0074(3) 0.4728(3) 0.0509(11) Uani 1 1 d . . .
H101 H 0.4032 -0.0053 0.4148 0.061 Uiso 1 1 calc R . .
H102 H 0.4084 0.0040 0.5004 0.061 Uiso 1 1 calc R . .
C79 C 0.4713(3) 0.4896(3) 0.9080(3) 0.0599(13) Uani 1 1 d . . .
H127 H 0.4455 0.5172 0.8610 0.090 Uiso 1 1 calc R . .
H128 H 0.5391 0.4859 0.8836 0.090 Uiso 1 1 calc R . .
H129 H 0.4619 0.5269 0.9428 0.090 Uiso 1 1 calc R . .
C80 C -0.2853(3) 0.3053(4) 0.6212(3) 0.0565(13) Uani 1 1 d . . .
H143 H -0.3092 0.3581 0.5908 0.068 Uiso 1 1 calc R . .
C81 C -0.1948(4) 0.1213(3) 1.2326(3) 0.0608(13) Uani 1 1 d . . .
H144 H -0.1935 0.0577 1.2591 0.073 Uiso 1 1 calc R . .
C82 C 0.4314(3) 0.4129(3) 0.6180(3) 0.0534(12) Uani 1 1 d . . .
H60 H 0.4638 0.4718 0.5819 0.064 Uiso 1 1 calc R . .
C83 C 0.4124(3) 0.2540(3) 0.6472(3) 0.0616(13) Uani 1 1 d . . .
H61 H 0.4317 0.2037 0.6317 0.074 Uiso 1 1 calc R . .
C84 C 0.2852(4) 0.2611(3) 1.1563(3) 0.0625(14) Uani 1 1 d . . .
H45 H 0.2350 0.2361 1.1436 0.094 Uiso 1 1 calc R . .
H46 H 0.2671 0.2448 1.2189 0.094 Uiso 1 1 calc R . .
H47 H 0.3443 0.2361 1.1359 0.094 Uiso 1 1 calc R . .
C85 C -0.2080(3) 0.2720(4) 0.5763(3) 0.0655(15) Uani 1 1 d . . .
H145 H -0.1791 0.3031 0.5156 0.079 Uiso 1 1 calc R . .
C86 C 0.0401(5) 0.3157(4) 0.6070(3) 0.0795(19) Uani 1 1 d . . .
H75 H 0.0273 0.2486 0.6336 0.095 Uiso 1 1 calc R . .
H76 H 0.0217 0.3370 0.5544 0.095 Uiso 1 1 calc R . .
C87 C 0.2995(3) 0.3638(3) 1.1104(3) 0.0503(11) Uani 1 1 d . . .
H130 H 0.2412 0.3889 1.1345 0.060 Uiso 1 1 calc R . .
H131 H 0.3517 0.3884 1.1219 0.060 Uiso 1 1 calc R . .
C88 C -0.2085(3) 0.0836(3) 1.0273(3) 0.0595(13) Uani 1 1 d . . .
H146 H -0.1982 0.0409 0.9979 0.089 Uiso 1 1 calc R . .
H147 H -0.2763 0.0896 1.0481 0.089 Uiso 1 1 calc R . .
H148 H -0.1855 0.0608 1.0766 0.089 Uiso 1 1 calc R . .
C89 C 0.3656(5) 0.3339(4) 0.3237(4) 0.0889(19) Uani 1 1 d . . .
H77 H 0.4087 0.3257 0.2718 0.107 Uiso 1 1 calc R . .
H78 H 0.3227 0.3787 0.3046 0.107 Uiso 1 1 calc R . .
C90 C 0.3064(4) 0.2439(3) 0.3854(3) 0.0656(14) Uani 1 1 d . . .
H79 H 0.2572 0.2338 0.3623 0.079 Uiso 1 1 calc R . .
H80 H 0.2736 0.2483 0.4419 0.079 Uiso 1 1 calc R . .
C91 C 0.3331(4) -0.2659(4) 0.5947(3) 0.0772(16) Uani 1 1 d . . .
H81 H 0.2865 -0.2675 0.6490 0.116 Uiso 1 1 calc R . .
H82 H 0.3804 -0.3071 0.6076 0.116 Uiso 1 1 calc R . .
H83 H 0.3010 -0.2851 0.5624 0.116 Uiso 1 1 calc R . .
C92 C -0.6767(4) 0.1172(4) 1.0154(3) 0.0656(14) Uani 1 1 d . . .
H35 H -0.7232 0.1104 1.0716 0.098 Uiso 1 1 calc R . .
H36 H -0.7065 0.0935 0.9843 0.098 Uiso 1 1 calc R . .
H37 H -0.6538 0.1816 0.9812 0.098 Uiso 1 1 calc R . .
C93 C -0.0596(4) 0.7673(3) 0.6350(3) 0.0645(14) Uani 1 1 d . . .
H84 H -0.0956 0.8030 0.6678 0.077 Uiso 1 1 calc R . .
H85 H -0.0743 0.7845 0.5807 0.077 Uiso 1 1 calc R . .
C94 C 0.0337(4) 0.1135(4) 1.0402(3) 0.0620(14) Uani 1 1 d . . .
H149 H -0.0236 0.0758 1.0850 0.093 Uiso 1 1 calc R . .
H150 H 0.0725 0.1330 1.0674 0.093 Uiso 1 1 calc R . .
H151 H 0.0701 0.0783 1.0079 0.093 Uiso 1 1 calc R . .
C95 C 0.3806(5) -0.1723(4) 0.5421(4) 0.0869(19) Uani 1 1 d . . .
H86 H 0.4236 -0.1702 0.4854 0.104 Uiso 1 1 calc R . .
H87 H 0.4196 -0.1564 0.5717 0.104 Uiso 1 1 calc R . .
C96 C 0.4214(5) 0.3709(5) 0.3595(5) 0.132(3) Uani 1 1 d . . .
H88 H 0.3835 0.3636 0.4187 0.198 Uiso 1 1 calc R . .
H89 H 0.4411 0.4355 0.3238 0.198 Uiso 1 1 calc R . .
H90 H 0.4777 0.3387 0.3603 0.198 Uiso 1 1 calc R . .
C97 C 0.1455(5) 0.3428(5) 0.5814(4) 0.106(2) Uani 1 1 d . . .
H91 H 0.1588 0.4091 0.5535 0.158 Uiso 1 1 calc R . .
H92 H 0.1815 0.3156 0.5410 0.158 Uiso 1 1 calc R . .
H93 H 0.1641 0.3213 0.6332 0.158 Uiso 1 1 calc R . .
C10 C -0.0902(4) 0.6680(3) 0.6878(3) 0.0573(12) Uani 1 1 d . . .
H94 H -0.1601 0.6583 0.7140 0.069 Uiso 1 1 calc R . .
H95 H -0.0635 0.6481 0.7354 0.069 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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
C36 N31 C43 113.6(3) . . ?
C105 N41 C41 125.1(3) . . ?
C99 N34 C38 114.2(3) . . ?
C105 N42 C106 122.4(3) . . ?
C53 N40 C103 112.8(3) . . ?
C100 N36 C101 123.9(3) . . ?
C98 N7 C57 124.6(3) . . ?
C36 N9 C98 113.3(3) . . ?
C45 C102 C39 121.5(4) . . ?
N36 C101 C45 112.5(3) . . ?
C103 N12 C63 114.2(3) . . ?
O6 C104 N18 122.0(4) . . ?
O6 C104 N24 121.3(4) . . ?
N18 C104 N24 116.7(3) . . ?
N12 C103 N30 117.8(3) . . ?
N12 C103 N40 126.3(4) . . ?
N30 C103 N40 115.9(3) . . ?
O8 C105 N42 121.5(3) . . ?
O8 C105 N41 118.3(3) . . ?
N42 C105 N41 120.2(3) . . ?
C100 N16 C99 116.0(3) . . ?
C33 N18 C104 125.6(3) . . ?
C98 N20 C43 113.2(3) . . ?
N20 C98 N9 127.0(3) . . ?
N20 C98 N7 115.7(4) . . ?
N9 C98 N7 117.3(4) . . ?
C100 N22 C38 115.0(3) . . ?
C50 N24 C104 125.7(3) . . ?
N22 C100 N36 120.3(3) . . ?
N22 C100 N16 123.9(3) . . ?
N36 C100 N16 115.8(3) . . ?
N34 C99 N33 119.4(4) . . ?
N34 C99 N16 124.3(3) . . ?
N33 C99 N16 116.2(3) . . ?
O10 C106 N42 120.1(3) . . ?
O10 C106 C56 118.9(3) . . ?
N42 C106 C56 120.9(3) . . ?
C53 N38 C63 114.6(3) . . ?
C103 N30 C70 124.3(3) . . ?
N39 C32 C79 114.4(4) . . ?
O5 C33 N18 120.1(4) . . ?
O5 C33 C51 120.6(3) . . ?
N18 C33 C51 119.3(3) . . ?
C60 C34 C69 121.9(4) . . ?
C49 C35 C54 118.6(4) . . ?
C49 C35 C70 119.8(4) . . ?
C54 C35 C70 121.6(4) . . ?
N9 C36 N31 126.6(4) . . ?
N9 C36 N32 117.0(4) . . ?
N31 C36 N32 116.4(3) . . ?
N33 C37 C69 114.3(4) . . ?
N35 C38 N22 117.1(4) . . ?
N35 C38 N34 116.5(4) . . ?
N22 C38 N34 126.4(3) . . ?
C82 C39 C102 118.3(4) . . ?
C82 C39 C40 119.2(4) . . ?
C102 C39 C40 122.5(4) . . ?
N37 C40 C39 114.7(4) . . ?
O9 C41 N41 120.4(3) . . ?
O9 C41 C56 122.3(3) . . ?
N41 C41 C56 117.3(3) . . ?
C36 N32 C44 121.3(3) . . ?
C36 N32 C73 119.4(3) . . ?
C44 N32 C73 118.8(3) . . ?
N29 C43 N31 117.8(4) . . ?
N29 C43 N20 115.9(4) . . ?
N31 C43 N20 126.3(4) . . ?
N32 C44 C71 112.5(4) . . ?
C102 C45 C83 119.0(4) . . ?
C102 C45 C101 120.7(4) . . ?
C83 C45 C101 120.3(4) . . ?
C43 N29 C75 125.8(4) . . ?
C53 N37 C40 123.7(4) . . ?
C35 C49 C52 122.1(4) . . ?
O7 C50 N24 120.4(4) . . ?
O7 C50 C51 120.8(3) . . ?
N24 C50 C51 118.8(3) . . ?
C33 C51 C59 109.6(4) . . ?
C33 C51 C50 113.7(3) . . ?
C59 C51 C50 106.6(4) . . ?
C33 C51 C68 109.2(4) . . ?
C59 C51 C68 109.5(3) . . ?
C50 C51 C68 108.0(3) . . ?
C67 C52 C49 117.8(4) . . ?
C67 C52 C75 123.6(4) . . ?
C49 C52 C75 118.6(4) . . ?
N38 C53 N37 117.1(4) . . ?
N38 C53 N40 126.5(4) . . ?
N37 C53 N40 116.4(4) . . ?
C35 C54 C81 120.0(4) . . ?
C63 N39 C87 120.8(3) . . ?
C63 N39 C32 120.8(3) . . ?
C87 N39 C32 117.5(3) . . ?
C41 C56 C106 113.9(3) . . ?
C41 C56 C64 109.6(3) . . ?
C106 C56 C64 108.4(3) . . ?
C41 C56 C78 107.4(3) . . ?
C106 C56 C78 108.0(3) . . ?
C64 C56 C78 109.4(3) . . ?
N7 C57 C60 110.8(3) . . ?
N35 C58 C88 112.6(4) . . ?
C76 C59 C51 115.7(4) . . ?
C80 C60 C34 118.9(4) . . ?
C80 C60 C57 122.2(4) . . ?
C34 C60 C57 118.9(4) . . ?
C38 N35 C66 119.8(3) . . ?
C38 N35 C58 120.6(3) . . ?
C66 N35 C58 119.6(3) . . ?
C99 N33 C37 123.3(3) . . ?
N12 C63 N38 125.4(4) . . ?
N12 C63 N39 118.3(4) . . ?
N38 C63 N39 116.3(4) . . ?
C90 C64 C56 114.4(4) . . ?
C95 C65 C78 111.1(4) . . ?
N35 C66 C94 113.0(4) . . ?
C81 C67 C52 121.3(4) . . ?
C51 C68 C10 113.7(3) . . ?
C74 C69 C34 117.2(4) . . ?
C74 C69 C37 122.1(4) . . ?
C34 C69 C37 120.6(4) . . ?
N30 C70 C35 110.9(3) . . ?
N32 C73 C92 112.3(4) . . ?
C85 C74 C69 120.9(4) . . ?
N29 C75 C52 112.4(3) . . ?
C59 C76 C86 111.7(4) . . ?
C83 C77 C82 119.2(5) . . ?
C65 C78 C56 115.2(4) . . ?
C60 C80 C85 119.8(5) . . ?
C67 C81 C54 120.2(5) . . ?
C39 C82 C77 121.3(5) . . ?
C77 C83 C45 120.7(5) . . ?
C74 C85 C80 121.3(4) . . ?
C97 C86 C76 112.0(5) . . ?
N39 C87 C84 112.8(4) . . ?
C96 C89 C90 114.9(5) . . ?
C89 C90 C64 115.1(5) . . ?
C10 C93 C72 111.5(4) . . ?
C91 C95 C65 113.0(5) . . ?
C93 C10 C68 112.4(4) . . ?
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
N31 C36 1.347(5) . ?
N31 C43 1.350(5) . ?
N41 C105 1.376(4) . ?
N41 C41 1.376(5) . ?
N34 C99 1.333(4) . ?
N34 C38 1.357(5) . ?
N42 C105 1.353(4) . ?
N42 C106 1.361(5) . ?
N40 C53 1.357(5) . ?
N40 C103 1.359(5) . ?
N36 C100 1.337(5) . ?
N36 C101 1.464(4) . ?
N7 C98 1.362(4) . ?
N7 C57 1.470(5) . ?
O6 C104 1.214(4) . ?
N9 C36 1.341(5) . ?
N9 C98 1.353(5) . ?
C102 C45 1.383(6) . ?
C102 C39 1.397(5) . ?
C101 C45 1.521(6) . ?
N12 C103 1.328(5) . ?
N12 C63 1.347(5) . ?
C104 N18 1.382(5) . ?
C104 N24 1.387(5) . ?
C103 N30 1.355(5) . ?
C105 O8 1.261(4) . ?
N16 C100 1.364(4) . ?
N16 C99 1.375(5) . ?
N18 C33 1.375(4) . ?
O9 C41 1.222(4) . ?
N20 C98 1.341(5) . ?
N20 C43 1.351(5) . ?
N22 C100 1.333(4) . ?
N22 C38 1.356(5) . ?
O10 C106 1.241(4) . ?
N24 C50 1.372(5) . ?
O7 C50 1.229(5) . ?
C99 N33 1.344(4) . ?
C106 C56 1.524(5) . ?
N38 C53 1.319(5) . ?
N38 C63 1.347(5) . ?
O5 C33 1.218(4) . ?
N30 C70 1.450(5) . ?
C32 N39 1.473(5) . ?
C32 C79 1.509(6) . ?
C33 C51 1.515(5) . ?
C34 C60 1.395(6) . ?
C34 C69 1.416(5) . ?
C35 C49 1.384(5) . ?
C35 C54 1.388(6) . ?
C35 C70 1.517(5) . ?
C36 N32 1.358(5) . ?
C37 N33 1.457(5) . ?
C37 C69 1.505(6) . ?
C38 N35 1.353(5) . ?
C39 C82 1.391(5) . ?
C39 C40 1.505(6) . ?
C40 N37 1.464(5) . ?
C41 C56 1.518(5) . ?
N32 C44 1.455(5) . ?
N32 C73 1.482(5) . ?
C43 N29 1.349(5) . ?
C44 C71 1.497(6) . ?
C45 C83 1.400(6) . ?
N29 C75 1.452(5) . ?
N37 C53 1.356(5) . ?
C49 C52 1.405(5) . ?
C50 C51 1.531(5) . ?
C51 C59 1.523(6) . ?
C51 C68 1.538(6) . ?
C52 C67 1.378(6) . ?
C52 C75 1.484(6) . ?
C54 C81 1.395(7) . ?
N39 C63 1.351(5) . ?
N39 C87 1.455(5) . ?
C56 C64 1.545(5) . ?
C56 C78 1.549(6) . ?
C57 C60 1.508(6) . ?
C58 N35 1.481(5) . ?
C58 C88 1.507(6) . ?
C59 C76 1.522(6) . ?
C60 C80 1.378(6) . ?
N35 C66 1.475(5) . ?
C64 C90 1.525(6) . ?
C65 C95 1.501(6) . ?
C65 C78 1.533(6) . ?
C66 C94 1.505(6) . ?
C67 C81 1.377(7) . ?
C68 C10 1.544(6) . ?
C69 C74 1.396(6) . ?
C72 C93 1.510(7) . ?
C73 C92 1.527(7) . ?
C74 C85 1.365(7) . ?
C76 C86 1.553(7) . ?
C77 C83 1.384(7) . ?
C77 C82 1.395(6) . ?
C80 C85 1.397(6) . ?
C84 C87 1.520(6) . ?
C86 C97 1.521(9) . ?
C89 C96 1.442(8) . ?
C89 C90 1.521(7) . ?
C91 C95 1.481(7) . ?
C93 C10 1.501(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141023
2 PubChem 139190357
