#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151823.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_7151823
loop_
_publ_author_name
'Demizu, Yosuke'
'Doi, Mitsunobu'
'Kurihara, Masaaki'
'Okuda, Haruhiro'
'Nagano, Masanobu'
'Suemune, Hiroshi'
'Tanaka, Masakazu'
_publ_section_title
;
 Conformational studies on peptides containing α,α-disubstituted
 α-amino acids: chiral cyclic α,α-disubstituted α-amino acid as an
 α-helical inducer.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3303
_journal_page_last               3312
_journal_paper_doi               10.1039/c0ob01146k
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C41 H68 N6 O9'
_chemical_formula_weight         789.01
_chemical_melting_point          196.0(10)
_chemical_name_systematic
;
Cbz-(Leu-Leu-Aib)2-OMe
;
_space_group_IT_number           1
_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                106.305(2)
_cell_angle_beta                 94.754(2)
_cell_angle_gamma                103.828(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4109(5)
_cell_length_b                   11.0028(4)
_cell_length_c                   11.3302(5)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    302
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.29
_cell_volume                     1193.80(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      302
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4615
_diffrn_reflns_theta_full        21.75
_diffrn_reflns_theta_max         21.75
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9623
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS sheldrick 1996'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.576
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.576
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2950
_reflns_number_total             3417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob01146k.txt
_cod_data_source_block           a0507041dmz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '195-197' was changed to '196.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7151823
loop_
_symmetry_equiv_pos_as_xyz
'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
C6 C 0.2113(6) -0.3769(5) -0.1544(6) 0.0817(17) Uani 1 1 d . . .
C4 C 0.1406(9) -0.4504(7) -0.3763(7) 0.126(3) Uani 1 1 d . . .
H4 H 0.0978 -0.4399 -0.4466 0.151 Uiso 1 1 calc R . .
C7 C 0.2151(7) -0.2895(5) -0.0257(5) 0.095(2) Uani 1 1 d . . .
H7A H 0.1411 -0.3287 0.0106 0.113 Uiso 1 1 calc R . .
H7B H 0.2982 -0.2792 0.0265 0.113 Uiso 1 1 calc R . .
C1 C 0.2651(9) -0.4817(7) -0.1635(7) 0.126(3) Uani 1 1 d . . .
H1 H 0.3061 -0.4933 -0.0929 0.151 Uiso 1 1 calc R . .
C5 C 0.1496(7) -0.3626(6) -0.2594(6) 0.101(2) Uani 1 1 d . . .
H5 H 0.1128 -0.2922 -0.2519 0.121 Uiso 1 1 calc R . .
C3 C 0.1959(11) -0.5525(9) -0.3862(8) 0.145(4) Uani 1 1 d . . .
H3 H 0.1926 -0.6106 -0.4646 0.174 Uiso 1 1 calc R . .
C2 C 0.2561(11) -0.5716(7) -0.2840(10) 0.162(4) Uani 1 1 d . . .
H2 H 0.2911 -0.6433 -0.2929 0.194 Uiso 1 1 calc R . .
C9 C 0.2379(5) 0.1566(4) 0.1806(4) 0.0496(12) Uani 1 1 d . . .
H9 H 0.3251 0.1643 0.2263 0.060 Uiso 1 1 calc R . .
O2 O 0.2038(4) -0.1012(3) 0.1761(3) 0.0804(11) Uani 1 1 d . . .
C14 C 0.1346(5) 0.1419(4) 0.2662(5) 0.0465(11) Uani 1 1 d . . .
C24 C -0.0237(5) -0.1822(5) 0.4594(4) 0.0514(12) Uani 1 1 d . . .
C21 C -0.1094(5) -0.2205(4) 0.3321(5) 0.0565(13) Uani 1 1 d . . .
C10 C 0.2490(5) 0.2803(4) 0.1419(4) 0.0602(13) Uani 1 1 d . . .
H10A H 0.1674 0.2685 0.0870 0.072 Uiso 1 1 calc R . .
H10B H 0.3225 0.2905 0.0949 0.072 Uiso 1 1 calc R . .
C30 C 0.1403(5) 0.0308(5) 0.7085(5) 0.0537(12) Uani 1 1 d . . .
C26 C 0.3225(5) 0.0325(5) 0.5767(4) 0.0652(14) Uani 1 1 d . . .
H25A H 0.3837 0.0652 0.6551 0.078 Uiso 1 1 calc R . .
H25B H 0.3107 0.1081 0.5536 0.078 Uiso 1 1 calc R . .
C31 C -0.0330(5) 0.1298(5) 0.7940(4) 0.0589(13) Uani 1 1 d . . .
H30 H 0.0378 0.1974 0.8572 0.071 Uiso 1 1 calc R . .
C25 C 0.1875(5) -0.0448(4) 0.5957(4) 0.0518(12) Uani 1 1 d . . .
H24 H 0.2007 -0.1245 0.6115 0.062 Uiso 1 1 calc R . .
C11 C 0.2724(6) 0.4081(4) 0.2517(5) 0.0725(15) Uani 1 1 d . . .
H11 H 0.1984 0.3967 0.2993 0.087 Uiso 1 1 calc R . .
C20 C -0.1183(4) 0.0048(4) 0.3539(4) 0.0504(12) Uani 1 1 d . . .
C15 C -0.0942(5) 0.1190(5) 0.3008(4) 0.0572(13) Uani 1 1 d . . .
H15 H -0.0565 0.1986 0.3721 0.069 Uiso 1 1 calc R . .
C23 C -0.0536(6) -0.3216(4) 0.2411(5) 0.0813(17) Uani 1 1 d . . .
H21A H 0.0384 -0.2818 0.2384 0.122 Uiso 1 1 calc R . .
H21B H -0.1051 -0.3486 0.1593 0.122 Uiso 1 1 calc R . .
H21C H -0.0594 -0.3970 0.2693 0.122 Uiso 1 1 calc R . .
C22 C -0.2555(5) -0.2810(5) 0.3352(6) 0.0831(17) Uani 1 1 d . . .
H22A H -0.3048 -0.3138 0.2521 0.125 Uiso 1 1 calc R . .
H22B H -0.2915 -0.2153 0.3856 0.125 Uiso 1 1 calc R . .
H22C H -0.2629 -0.3521 0.3699 0.125 Uiso 1 1 calc R . .
C40 C -0.3433(6) -0.1507(6) 0.8896(6) 0.0809(17) Uani 1 1 d . . .
C16 C -0.2216(5) 0.1347(5) 0.2429(5) 0.0772(16) Uani 1 1 d . . .
H15A H -0.2935 0.1029 0.2852 0.093 Uiso 1 1 calc R . .
H15B H -0.2428 0.0795 0.1566 0.093 Uiso 1 1 calc R . .
C32 C -0.1279(6) 0.1980(5) 0.7469(5) 0.0775(16) Uani 1 1 d . . .
H31A H -0.0784 0.2555 0.7052 0.093 Uiso 1 1 calc R . .
H31B H -0.1982 0.1312 0.6845 0.093 Uiso 1 1 calc R . .
C37 C -0.2340(5) -0.1967(5) 0.8213(5) 0.0705(14) Uani 1 1 d . . .
C27 C 0.3862(5) -0.0482(7) 0.4767(5) 0.0876(19) Uani 1 1 d . . .
H26 H 0.3175 -0.0939 0.4026 0.105 Uiso 1 1 calc R . .
C36 C -0.1004(5) 0.0323(6) 0.8528(5) 0.0617(14) Uani 1 1 d . . .
C17 C -0.2176(7) 0.2775(7) 0.2472(7) 0.105(2) Uani 1 1 d . . .
H16 H -0.1359 0.3157 0.2183 0.126 Uiso 1 1 calc R . .
C12 C 0.2697(8) 0.5206(5) 0.2007(6) 0.132(3) Uani 1 1 d . . .
H12A H 0.1862 0.4998 0.1467 0.198 Uiso 1 1 calc R . .
H12B H 0.3423 0.5341 0.1546 0.198 Uiso 1 1 calc R . .
H12C H 0.2790 0.5993 0.2683 0.198 Uiso 1 1 calc R . .
C33 C -0.1933(7) 0.2780(6) 0.8410(6) 0.0922(18) Uani 1 1 d . . .
H32 H -0.2438 0.2203 0.8832 0.111 Uiso 1 1 calc R . .
C35 C -0.0899(8) 0.3921(6) 0.9395(6) 0.128(3) Uani 1 1 d . . .
H34A H -0.0299 0.4415 0.8990 0.193 Uiso 1 1 calc R . .
H34B H -0.0400 0.3578 0.9911 0.193 Uiso 1 1 calc R . .
H34C H -0.1352 0.4486 0.9901 0.193 Uiso 1 1 calc R . .
C39 C -0.1454(7) -0.2404(7) 0.9057(6) 0.112(2) Uani 1 1 d . . .
H38A H -0.1051 -0.1683 0.9800 0.168 Uiso 1 1 calc R . .
H38B H -0.0765 -0.2679 0.8628 0.168 Uiso 1 1 calc R . .
H38C H -0.1988 -0.3125 0.9275 0.168 Uiso 1 1 calc R . .
C38 C -0.3061(7) -0.3127(6) 0.7071(6) 0.104(2) Uani 1 1 d . . .
H37A H -0.2414 -0.3446 0.6608 0.156 Uiso 1 1 calc R . .
H37B H -0.3633 -0.2849 0.6554 0.156 Uiso 1 1 calc R . .
H37C H -0.3592 -0.3818 0.7331 0.156 Uiso 1 1 calc R . .
C18 C -0.3369(9) 0.2746(9) 0.1616(8) 0.155(3) Uani 1 1 d . . .
H17A H -0.3272 0.3603 0.1524 0.233 Uiso 1 1 calc R . .
H17B H -0.4168 0.2501 0.1960 0.233 Uiso 1 1 calc R . .
H17C H -0.3431 0.2116 0.0817 0.233 Uiso 1 1 calc R . .
C19 C -0.2160(9) 0.3623(8) 0.3828(9) 0.154(3) Uani 1 1 d . . .
H18A H -0.2904 0.3202 0.4153 0.230 Uiso 1 1 calc R . .
H18B H -0.2228 0.4478 0.3832 0.230 Uiso 1 1 calc R . .
H18C H -0.1338 0.3711 0.4337 0.230 Uiso 1 1 calc R . .
C41 C -0.5145(7) -0.0411(8) 0.8873(7) 0.141(3) Uani 1 1 d . . .
H40A H -0.5028 -0.0269 0.9755 0.211 Uiso 1 1 calc R . .
H40B H -0.5948 -0.1103 0.8478 0.211 Uiso 1 1 calc R . .
H40C H -0.5216 0.0384 0.8712 0.211 Uiso 1 1 calc R . .
C29 C 0.4338(7) -0.1512(7) 0.5190(7) 0.129(3) Uani 1 1 d . . .
H28A H 0.4992 -0.1088 0.5932 0.193 Uiso 1 1 calc R . .
H28B H 0.4734 -0.1994 0.4546 0.193 Uiso 1 1 calc R . .
H28C H 0.3590 -0.2105 0.5359 0.193 Uiso 1 1 calc R . .
C28 C 0.5008(7) 0.0393(9) 0.4403(7) 0.145(3) Uani 1 1 d . . .
H27A H 0.5709 0.0827 0.5108 0.217 Uiso 1 1 calc R . .
H27B H 0.4698 0.1039 0.4130 0.217 Uiso 1 1 calc R . .
H27C H 0.5347 -0.0132 0.3738 0.217 Uiso 1 1 calc R . .
C34 C -0.2932(8) 0.3307(8) 0.7734(8) 0.170(4) Uani 1 1 d . . .
H33A H -0.3562 0.2583 0.7109 0.255 Uiso 1 1 calc R . .
H33B H -0.2449 0.3906 0.7346 0.255 Uiso 1 1 calc R . .
H33C H -0.3403 0.3757 0.8327 0.255 Uiso 1 1 calc R . .
O3 O 0.1699(3) 0.1571(3) 0.3769(3) 0.0597(8) Uani 1 1 d . . .
O4 O -0.1567(3) 0.0159(3) 0.4550(3) 0.0595(9) Uani 1 1 d . . .
O1 O 0.2054(3) -0.1636(3) -0.0317(3) 0.0634(9) Uani 1 1 d . . .
O5 O -0.0546(3) -0.2394(3) 0.5358(3) 0.0693(9) Uani 1 1 d . . .
O7 O -0.1138(3) 0.0664(4) 0.9649(3) 0.0772(10) Uani 1 1 d . . .
O9 O -0.3980(4) -0.0787(4) 0.8369(4) 0.0916(12) Uani 1 1 d . . .
O6 O 0.2021(3) 0.0528(4) 0.8131(3) 0.0780(11) Uani 1 1 d . . .
O8 O -0.3785(5) -0.1839(5) 0.9758(4) 0.1335(18) Uani 1 1 d . . .
N3 N -0.0935(4) -0.1070(4) 0.2867(3) 0.0550(10) Uani 1 1 d . . .
H3A H -0.0677 -0.1114 0.2158 0.066 Uiso 1 1 calc R . .
N2 N 0.0053(4) 0.1167(3) 0.2174(3) 0.0510(10) Uani 1 1 d . . .
H2A H -0.0182 0.0995 0.1386 0.061 Uiso 1 1 calc R . .
N1 N 0.2083(4) 0.0419(3) 0.0677(3) 0.0508(10) Uani 1 1 d . . .
H1A H 0.1930 0.0509 -0.0048 0.061 Uiso 1 1 calc R . .
N5 N 0.0300(4) 0.0694(3) 0.6898(3) 0.0540(10) Uani 1 1 d . . .
H5A H -0.0049 0.0587 0.6148 0.065 Uiso 1 1 calc R . .
N4 N 0.0917(4) -0.0876(4) 0.4812(3) 0.0503(10) Uani 1 1 d . . .
H4A H 0.1100 -0.0504 0.4249 0.060 Uiso 1 1 calc R . .
N6 N -0.1557(4) -0.0930(4) 0.7800(4) 0.0653(11) Uani 1 1 d . . .
H6 H -0.1438 -0.1129 0.7035 0.078 Uiso 1 1 calc R . .
C8 C 0.2055(5) -0.0765(5) 0.0791(5) 0.0567(13) Uani 1 1 d . . .
C13 C 0.4014(6) 0.4396(6) 0.3384(6) 0.105(2) Uani 1 1 d . . .
H13A H 0.4753 0.4514 0.2935 0.157 Uiso 1 1 calc R . .
H13B H 0.4007 0.3686 0.3720 0.157 Uiso 1 1 calc R . .
H13C H 0.4107 0.5191 0.4051 0.157 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C5 C6 C1 120.1(6) . . ?
C5 C6 C7 123.3(5) . . ?
C1 C6 C7 116.5(6) . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
O1 C7 C6 109.1(4) . . ?
O1 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
O1 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C6 C1 C2 118.1(7) . . ?
C6 C1 H1 121.0 . . ?
C2 C1 H1 121.0 . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
N1 C9 C14 112.3(4) . . ?
N1 C9 C10 108.7(3) . . ?
C14 C9 C10 111.7(4) . . ?
N1 C9 H9 108.0 . . ?
C14 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
O3 C14 N2 122.1(4) . . ?
O3 C14 C9 120.4(5) . . ?
N2 C14 C9 117.5(4) . . ?
O5 C24 N4 121.4(5) . . ?
O5 C24 C21 122.0(5) . . ?
N4 C24 C21 116.5(4) . . ?
N3 C21 C22 111.1(4) . . ?
N3 C21 C24 110.4(4) . . ?
C22 C21 C24 111.5(4) . . ?
N3 C21 C23 106.8(4) . . ?
C22 C21 C23 110.1(4) . . ?
C24 C21 C23 106.7(4) . . ?
C9 C10 C11 114.4(4) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O6 C30 N5 122.7(4) . . ?
O6 C30 C25 119.7(4) . . ?
N5 C30 C25 117.6(4) . . ?
C25 C26 C27 113.8(4) . . ?
C25 C26 H25A 108.8 . . ?
C27 C26 H25A 108.8 . . ?
C25 C26 H25B 108.8 . . ?
C27 C26 H25B 108.8 . . ?
H25A C26 H25B 107.7 . . ?
N5 C31 C36 111.9(4) . . ?
N5 C31 C32 108.5(4) . . ?
C36 C31 C32 112.7(4) . . ?
N5 C31 H30 107.9 . . ?
C36 C31 H30 107.9 . . ?
C32 C31 H30 107.9 . . ?
N4 C25 C30 114.0(4) . . ?
N4 C25 C26 109.7(4) . . ?
C30 C25 C26 111.7(4) . . ?
N4 C25 H24 107.0 . . ?
C30 C25 H24 107.0 . . ?
C26 C25 H24 107.0 . . ?
C13 C11 C12 110.3(5) . . ?
C13 C11 C10 112.8(4) . . ?
C12 C11 C10 109.0(4) . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C10 C11 H11 108.2 . . ?
O4 C20 N3 122.0(4) . . ?
O4 C20 C15 120.7(4) . . ?
N3 C20 C15 117.3(4) . . ?
N2 C15 C16 111.9(4) . . ?
N2 C15 C20 113.6(4) . . ?
C16 C15 C20 112.6(4) . . ?
N2 C15 H15 106.0 . . ?
C16 C15 H15 106.0 . . ?
C20 C15 H15 106.0 . . ?
C21 C23 H21A 109.5 . . ?
C21 C23 H21B 109.5 . . ?
H21A C23 H21B 109.5 . . ?
C21 C23 H21C 109.5 . . ?
H21A C23 H21C 109.5 . . ?
H21B C23 H21C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C40 O9 124.7(6) . . ?
O8 C40 C37 122.9(6) . . ?
O9 C40 C37 112.2(5) . . ?
C15 C16 C17 114.9(5) . . ?
C15 C16 H15A 108.5 . . ?
C17 C16 H15A 108.5 . . ?
C15 C16 H15B 108.5 . . ?
C17 C16 H15B 108.5 . . ?
H15A C16 H15B 107.5 . . ?
C33 C32 C31 117.5(4) . . ?
C33 C32 H31A 107.9 . . ?
C31 C32 H31A 107.9 . . ?
C33 C32 H31B 107.9 . . ?
C31 C32 H31B 107.9 . . ?
H31A C32 H31B 107.2 . . ?
N6 C37 C39 111.3(5) . . ?
N6 C37 C38 108.6(5) . . ?
C39 C37 C38 110.0(5) . . ?
N6 C37 C40 110.5(4) . . ?
C39 C37 C40 109.9(5) . . ?
C38 C37 C40 106.5(5) . . ?
C28 C27 C29 109.9(5) . . ?
C28 C27 C26 111.4(6) . . ?
C29 C27 C26 111.6(5) . . ?
C28 C27 H26 107.9 . . ?
C29 C27 H26 107.9 . . ?
C26 C27 H26 107.9 . . ?
O7 C36 N6 120.3(5) . . ?
O7 C36 C31 121.2(5) . . ?
N6 C36 C31 118.3(5) . . ?
C18 C17 C16 109.0(6) . . ?
C18 C17 C19 111.1(6) . . ?
C16 C17 C19 110.2(5) . . ?
C18 C17 H16 108.9 . . ?
C16 C17 H16 108.9 . . ?
C19 C17 H16 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C33 C35 111.9(6) . . ?
C32 C33 C34 109.5(5) . . ?
C35 C33 C34 110.4(5) . . ?
C32 C33 H32 108.3 . . ?
C35 C33 H32 108.3 . . ?
C34 C33 H32 108.3 . . ?
C33 C35 H34A 109.5 . . ?
C33 C35 H34B 109.5 . . ?
H34A C35 H34B 109.5 . . ?
C33 C35 H34C 109.5 . . ?
H34A C35 H34C 109.5 . . ?
H34B C35 H34C 109.5 . . ?
C37 C39 H38A 109.5 . . ?
C37 C39 H38B 109.5 . . ?
H38A C39 H38B 109.5 . . ?
C37 C39 H38C 109.5 . . ?
H38A C39 H38C 109.5 . . ?
H38B C39 H38C 109.5 . . ?
C37 C38 H37A 109.5 . . ?
C37 C38 H37B 109.5 . . ?
H37A C38 H37B 109.5 . . ?
C37 C38 H37C 109.5 . . ?
H37A C38 H37C 109.5 . . ?
H37B C38 H37C 109.5 . . ?
C17 C18 H17A 109.5 . . ?
C17 C18 H17B 109.5 . . ?
H17A C18 H17B 109.5 . . ?
C17 C18 H17C 109.5 . . ?
H17A C18 H17C 109.5 . . ?
H17B C18 H17C 109.5 . . ?
C17 C19 H18A 109.5 . . ?
C17 C19 H18B 109.5 . . ?
H18A C19 H18B 109.5 . . ?
C17 C19 H18C 109.5 . . ?
H18A C19 H18C 109.5 . . ?
H18B C19 H18C 109.5 . . ?
O9 C41 H40A 109.5 . . ?
O9 C41 H40B 109.5 . . ?
H40A C41 H40B 109.5 . . ?
O9 C41 H40C 109.5 . . ?
H40A C41 H40C 109.5 . . ?
H40B C41 H40C 109.5 . . ?
C27 C29 H28A 109.5 . . ?
C27 C29 H28B 109.5 . . ?
H28A C29 H28B 109.5 . . ?
C27 C29 H28C 109.5 . . ?
H28A C29 H28C 109.5 . . ?
H28B C29 H28C 109.5 . . ?
C27 C28 H27A 109.5 . . ?
C27 C28 H27B 109.5 . . ?
H27A C28 H27B 109.5 . . ?
C27 C28 H27C 109.5 . . ?
H27A C28 H27C 109.5 . . ?
H27B C28 H27C 109.5 . . ?
C33 C34 H33A 109.5 . . ?
C33 C34 H33B 109.5 . . ?
H33A C34 H33B 109.5 . . ?
C33 C34 H33C 109.5 . . ?
H33A C34 H33C 109.5 . . ?
H33B C34 H33C 109.5 . . ?
C8 O1 C7 114.7(4) . . ?
C40 O9 C41 116.6(5) . . ?
C20 N3 C21 121.2(4) . . ?
C20 N3 H3A 119.4 . . ?
C21 N3 H3A 119.4 . . ?
C14 N2 C15 118.6(4) . . ?
C14 N2 H2A 120.7 . . ?
C15 N2 H2A 120.7 . . ?
C8 N1 C9 119.2(4) . . ?
C8 N1 H1A 120.4 . . ?
C9 N1 H1A 120.4 . . ?
C30 N5 C31 121.7(4) . . ?
C30 N5 H5A 119.1 . . ?
C31 N5 H5A 119.1 . . ?
C24 N4 C25 123.0(4) . . ?
C24 N4 H4A 118.5 . . ?
C25 N4 H4A 118.5 . . ?
C36 N6 C37 124.8(4) . . ?
C36 N6 H6 117.6 . . ?
C37 N6 H6 117.6 . . ?
O2 C8 N1 124.1(4) . . ?
O2 C8 O1 124.7(4) . . ?
N1 C8 O1 111.2(4) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C6 C5 1.370(8) . ?
C6 C1 1.381(8) . ?
C6 C7 1.496(7) . ?
C4 C3 1.362(10) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C7 O1 1.432(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.423(10) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C3 C2 1.362(11) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C9 N1 1.472(5) . ?
C9 C14 1.517(6) . ?
C9 C10 1.526(6) . ?
C9 H9 0.9800 . ?
O2 C8 1.205(5) . ?
C14 O3 1.230(5) . ?
C14 N2 1.343(5) . ?
C24 O5 1.227(5) . ?
C24 N4 1.340(5) . ?
C24 C21 1.524(6) . ?
C21 N3 1.459(6) . ?
C21 C22 1.515(7) . ?
C21 C23 1.550(6) . ?
C10 C11 1.545(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C30 O6 1.231(5) . ?
C30 N5 1.337(6) . ?
C30 C25 1.506(6) . ?
C26 C25 1.526(6) . ?
C26 C27 1.533(7) . ?
C26 H25A 0.9700 . ?
C26 H25B 0.9700 . ?
C31 N5 1.471(5) . ?
C31 C36 1.486(7) . ?
C31 C32 1.522(6) . ?
C31 H30 0.9800 . ?
C25 N4 1.455(5) . ?
C25 H24 0.9800 . ?
C11 C13 1.502(7) . ?
C11 C12 1.511(7) . ?
C11 H11 0.9800 . ?
C20 O4 1.229(5) . ?
C20 N3 1.348(5) . ?
C20 C15 1.517(6) . ?
C15 N2 1.459(5) . ?
C15 C16 1.499(6) . ?
C15 H15 0.9800 . ?
C23 H21A 0.9600 . ?
C23 H21B 0.9600 . ?
C23 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 O8 1.190(6) . ?
C40 O9 1.317(7) . ?
C40 C37 1.533(7) . ?
C16 C17 1.549(7) . ?
C16 H15A 0.9700 . ?
C16 H15B 0.9700 . ?
C32 C33 1.502(7) . ?
C32 H31A 0.9700 . ?
C32 H31B 0.9700 . ?
C37 N6 1.450(6) . ?
C37 C39 1.523(7) . ?
C37 C38 1.524(7) . ?
C27 C28 1.509(8) . ?
C27 C29 1.514(8) . ?
C27 H26 0.9800 . ?
C36 O7 1.248(6) . ?
C36 N6 1.347(6) . ?
C17 C18 1.499(9) . ?
C17 C19 1.553(10) . ?
C17 H16 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 C35 1.532(8) . ?
C33 C34 1.553(9) . ?
C33 H32 0.9800 . ?
C35 H34A 0.9600 . ?
C35 H34B 0.9600 . ?
C35 H34C 0.9600 . ?
C39 H38A 0.9600 . ?
C39 H38B 0.9600 . ?
C39 H38C 0.9600 . ?
C38 H37A 0.9600 . ?
C38 H37B 0.9600 . ?
C38 H37C 0.9600 . ?
C18 H17A 0.9600 . ?
C18 H17B 0.9600 . ?
C18 H17C 0.9600 . ?
C19 H18A 0.9600 . ?
C19 H18B 0.9600 . ?
C19 H18C 0.9600 . ?
C41 O9 1.480(7) . ?
C41 H40A 0.9600 . ?
C41 H40B 0.9600 . ?
C41 H40C 0.9600 . ?
C29 H28A 0.9600 . ?
C29 H28B 0.9600 . ?
C29 H28C 0.9600 . ?
C28 H27A 0.9600 . ?
C28 H27B 0.9600 . ?
C28 H27C 0.9600 . ?
C34 H33A 0.9600 . ?
C34 H33B 0.9600 . ?
C34 H33C 0.9600 . ?
O1 C8 1.348(5) . ?
N3 H3A 0.8600 . ?
N2 H2A 0.8600 . ?
N1 C8 1.338(5) . ?
N1 H1A 0.8600 . ?
N5 H5A 0.8600 . ?
N4 H4A 0.8600 . ?
N6 H6 0.8600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
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
C5 C6 C7 O1 -26.8(9) . . . . ?
C1 C6 C7 O1 158.1(6) . . . . ?
C5 C6 C1 C2 1.0(11) . . . . ?
C7 C6 C1 C2 176.3(7) . . . . ?
C1 C6 C5 C4 -0.8(11) . . . . ?
C7 C6 C5 C4 -175.8(6) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C5 C4 C3 C2 1.8(14) . . . . ?
C4 C3 C2 C1 -1.6(16) . . . . ?
C6 C1 C2 C3 0.2(14) . . . . ?
N1 C9 C14 O3 127.7(4) . . . . ?
C10 C9 C14 O3 -109.9(4) . . . . ?
N1 C9 C14 N2 -54.6(5) . . . . ?
C10 C9 C14 N2 67.9(5) . . . . ?
O5 C24 C21 N3 151.8(4) . . . . ?
N4 C24 C21 N3 -32.1(5) . . . . ?
O5 C24 C21 C22 27.7(6) . . . . ?
N4 C24 C21 C22 -156.1(4) . . . . ?
O5 C24 C21 C23 -92.5(5) . . . . ?
N4 C24 C21 C23 83.6(4) . . . . ?
N1 C9 C10 C11 176.8(4) . . . . ?
C14 C9 C10 C11 52.4(6) . . . . ?
O6 C30 C25 N4 168.0(4) . . . . ?
N5 C30 C25 N4 -10.9(6) . . . . ?
O6 C30 C25 C26 -67.0(5) . . . . ?
N5 C30 C25 C26 114.1(5) . . . . ?
C27 C26 C25 N4 -62.2(5) . . . . ?
C27 C26 C25 C30 170.4(4) . . . . ?
C9 C10 C11 C13 61.9(6) . . . . ?
C9 C10 C11 C12 -175.2(5) . . . . ?
O4 C20 C15 N2 152.8(4) . . . . ?
N3 C20 C15 N2 -26.0(6) . . . . ?
O4 C20 C15 C16 -78.7(5) . . . . ?
N3 C20 C15 C16 102.5(5) . . . . ?
N2 C15 C16 C17 -79.7(6) . . . . ?
C20 C15 C16 C17 150.8(5) . . . . ?
N5 C31 C32 C33 -174.1(5) . . . . ?
C36 C31 C32 C33 61.4(7) . . . . ?
O8 C40 C37 N6 -145.1(6) . . . . ?
O9 C40 C37 N6 39.0(7) . . . . ?
O8 C40 C37 C39 -22.0(9) . . . . ?
O9 C40 C37 C39 162.2(5) . . . . ?
O8 C40 C37 C38 97.1(7) . . . . ?
O9 C40 C37 C38 -78.8(6) . . . . ?
C25 C26 C27 C28 166.5(5) . . . . ?
C25 C26 C27 C29 -70.3(6) . . . . ?
N5 C31 C36 O7 152.1(4) . . . . ?
C32 C31 C36 O7 -85.3(5) . . . . ?
N5 C31 C36 N6 -32.7(6) . . . . ?
C32 C31 C36 N6 89.9(5) . . . . ?
C15 C16 C17 C18 166.9(5) . . . . ?
C15 C16 C17 C19 -71.0(7) . . . . ?
C31 C32 C33 C35 61.3(7) . . . . ?
C31 C32 C33 C34 -176.0(6) . . . . ?
C6 C7 O1 C8 179.0(5) . . . . ?
O8 C40 O9 C41 -2.1(10) . . . . ?
C37 C40 O9 C41 173.7(5) . . . . ?
O4 C20 N3 C21 -0.8(6) . . . . ?
C15 C20 N3 C21 178.0(4) . . . . ?
C22 C21 N3 C20 67.8(6) . . . . ?
C24 C21 N3 C20 -56.5(5) . . . . ?
C23 C21 N3 C20 -172.2(4) . . . . ?
O3 C14 N2 C15 5.5(6) . . . . ?
C9 C14 N2 C15 -172.2(4) . . . . ?
C16 C15 N2 C14 160.7(4) . . . . ?
C20 C15 N2 C14 -70.4(5) . . . . ?
C14 C9 N1 C8 -61.6(5) . . . . ?
C10 C9 N1 C8 174.3(4) . . . . ?
O6 C30 N5 C31 -6.2(7) . . . . ?
C25 C30 N5 C31 172.7(4) . . . . ?
C36 C31 N5 C30 -71.5(5) . . . . ?
C32 C31 N5 C30 163.5(5) . . . . ?
O5 C24 N4 C25 -0.6(6) . . . . ?
C21 C24 N4 C25 -176.8(4) . . . . ?
C30 C25 N4 C24 -70.3(5) . . . . ?
C26 C25 N4 C24 163.6(4) . . . . ?
O7 C36 N6 C37 0.5(7) . . . . ?
C31 C36 N6 C37 -174.8(4) . . . . ?
C39 C37 N6 C36 -72.3(6) . . . . ?
C38 C37 N6 C36 166.4(5) . . . . ?
C40 C37 N6 C36 50.0(7) . . . . ?
C9 N1 C8 O2 12.7(7) . . . . ?
C9 N1 C8 O1 -167.0(4) . . . . ?
C7 O1 C8 O2 -5.3(7) . . . . ?
C7 O1 C8 N1 174.4(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17627007
2 PubChem 16723454
