#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/14/2201466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201466
loop_
_publ_author_name
'Anwar Usman'
'Hoong-Kun Fun'
'Jing-Zhi Tian'
'Yan Zhang'
'Jian-Hua Xu'
_publ_section_title
;
 1,3,3,4,4-Pentaphenyl-β-lactam
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1318
_journal_page_last               o1320
_journal_paper_doi               10.1107/S1600536802018974
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C33 H25 N O'
_chemical_formula_moiety         'C33 H25 N O'
_chemical_formula_sum            'C33 H25 N O'
_chemical_formula_weight         451.54
_chemical_melting_point          465.0(10)
_chemical_name_systematic
;
1,3,3,4,4-Pentaphenyl-β-lactam
;
_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                105.1450(10)
_cell_angle_beta                 102.9430(10)
_cell_angle_gamma                98.9522(5)
_cell_formula_units_Z            4
_cell_length_a                   10.38270(10)
_cell_length_b                   14.5395(2)
_cell_length_c                   17.36750(10)
_cell_measurement_reflns_used    8086
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.53
_cell_volume                     2401.69(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT and SADABS'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.1686
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.643
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1362P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2660
_reflns_number_gt                4864
_reflns_number_total             8200
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6154.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2401.68(4)
_cod_database_code               2201466
_cod_database_fobs_code          2201466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A 0.8219(3) 0.5719(2) 0.39538(18) 0.0392(8) Uani d . 1 . . O
N1A 0.7977(3) 0.5473(2) 0.2540(2) 0.0274(8) Uani d . 1 . . N
C1A 0.8611(4) 0.5799(3) 0.3365(2) 0.0278(9) Uani d . 1 . . C
C2A 0.9954(4) 0.6307(3) 0.3259(2) 0.0230(9) Uani d . 1 . . C
C3A 0.9180(4) 0.5818(3) 0.2261(2) 0.0228(8) Uani d . 1 . . C
C4A 1.1198(4) 0.5928(3) 0.3579(2) 0.0251(9) Uani d . 1 . . C
C5A 1.1302(4) 0.5540(3) 0.4225(2) 0.0314(10) Uani d . 1 . . C
H5A 1.0587 0.5482 0.4462 0.038 Uiso calc R 1 . . H
C6A 1.2456(5) 0.5232(3) 0.4529(3) 0.0385(11) Uani d . 1 . . C
H6A 1.2491 0.4945 0.4951 0.046 Uiso calc R 1 . . H
C7A 1.3553(5) 0.5350(3) 0.4210(3) 0.0418(11) Uani d . 1 . . C
H7A 1.4344 0.5173 0.4433 0.050 Uiso calc R 1 . . H
C8A 1.3463(4) 0.5732(3) 0.3559(3) 0.0378(11) Uani d . 1 . . C
H8A 1.4186 0.5796 0.3329 0.045 Uiso calc R 1 . . H
C9A 1.2300(4) 0.6021(3) 0.3244(2) 0.0299(9) Uani d . 1 . . C
H9A 1.2251 0.6279 0.2805 0.036 Uiso calc R 1 . . H
C10A 1.0194(4) 0.7416(3) 0.3592(2) 0.0288(9) Uani d . 1 . . C
C11A 0.9075(4) 0.7846(3) 0.3584(2) 0.0334(10) Uani d . 1 . . C
H11A 0.8200 0.7454 0.3384 0.040 Uiso calc R 1 . . H
C12A 0.9272(5) 0.8860(3) 0.3874(3) 0.0427(12) Uani d . 1 . . C
H12A 0.8523 0.9137 0.3873 0.051 Uiso calc R 1 . . H
C13A 1.0552(6) 0.9457(3) 0.4162(3) 0.0471(12) Uani d . 1 . . C
H13A 1.0670 1.0133 0.4338 0.056 Uiso calc R 1 . . H
C14A 1.1656(5) 0.9039(3) 0.4185(3) 0.0455(12) Uani d . 1 . . C
H14A 1.2529 0.9434 0.4391 0.055 Uiso calc R 1 . . H
C15A 1.1468(5) 0.8021(3) 0.3900(3) 0.0377(10) Uani d . 1 . . C
H15A 1.2223 0.7748 0.3920 0.045 Uiso calc R 1 . . H
C16A 0.8993(4) 0.6563(3) 0.1807(2) 0.0232(9) Uani d . 1 . . C
C17A 0.7731(4) 0.6786(3) 0.1558(3) 0.0320(10) Uani d . 1 . . C
H17A 0.6978 0.6457 0.1662 0.038 Uiso calc R 1 . . H
C18A 0.7588(4) 0.7488(3) 0.1160(3) 0.0372(11) Uani d . 1 . . C
H18A 0.6742 0.7626 0.0998 0.045 Uiso calc R 1 . . H
C19A 0.8700(5) 0.7986(3) 0.1002(3) 0.0382(11) Uani d . 1 . . C
H19A 0.8604 0.8455 0.0731 0.046 Uiso calc R 1 . . H
C20A 0.9953(4) 0.7778(3) 0.1252(3) 0.0323(10) Uani d . 1 . . C
H20A 1.0700 0.8109 0.1143 0.039 Uiso calc R 1 . . H
C21A 1.0114(4) 0.7092(3) 0.1657(2) 0.0273(9) Uani d . 1 . . C
H21A 1.0971 0.6977 0.1834 0.033 Uiso calc R 1 . . H
C22A 0.9658(4) 0.4929(2) 0.1811(2) 0.0213(8) Uani d . 1 . . C
C23A 0.9590(4) 0.4116(3) 0.2101(2) 0.0285(9) Uani d . 1 . . C
H23A 0.9255 0.4126 0.2556 0.034 Uiso calc R 1 . . H
C24A 1.0012(4) 0.3294(3) 0.1724(3) 0.0342(10) Uani d . 1 . . C
H24A 0.9960 0.2762 0.1928 0.041 Uiso calc R 1 . . H
C25A 1.0506(4) 0.3272(3) 0.1049(3) 0.0337(10) Uani d . 1 . . C
H25A 1.0793 0.2724 0.0796 0.040 Uiso calc R 1 . . H
C26A 1.0576(4) 0.4063(3) 0.0748(2) 0.0314(10) Uani d . 1 . . C
H26A 1.0911 0.4048 0.0293 0.038 Uiso calc R 1 . . H
C27A 1.0149(4) 0.4875(3) 0.1121(2) 0.0270(9) Uani d . 1 . . C
H27A 1.0190 0.5399 0.0907 0.032 Uiso calc R 1 . . H
C28A 0.6692(4) 0.4820(3) 0.2058(3) 0.0286(9) Uani d . 1 . . C
C29A 0.5769(4) 0.4538(3) 0.2478(3) 0.0389(11) Uani d . 1 . . C
H29A 0.5991 0.4744 0.3055 0.047 Uiso calc R 1 . . H
C30A 0.4508(5) 0.3939(3) 0.2002(3) 0.0462(13) Uani d . 1 . . C
H30A 0.3887 0.3734 0.2269 0.055 Uiso calc R 1 . . H
C31A 0.4159(5) 0.3642(3) 0.1149(3) 0.0480(13) Uani d . 1 . . C
H31A 0.3303 0.3256 0.0843 0.058 Uiso calc R 1 . . H
C32A 0.5094(5) 0.3924(3) 0.0752(3) 0.0462(12) Uani d . 1 . . C
H32A 0.4874 0.3712 0.0175 0.055 Uiso calc R 1 . . H
C33A 0.6359(4) 0.4522(3) 0.1208(3) 0.0363(10) Uani d . 1 . . C
H33A 0.6978 0.4719 0.0938 0.044 Uiso calc R 1 . . H
O1B 0.5922(3) -0.0367(2) 0.39261(17) 0.0365(7) Uani d . 1 . . O
N1B 0.4973(3) -0.0500(2) 0.25346(19) 0.0225(7) Uani d . 1 . . N
C1B 0.5551(4) -0.0046(3) 0.3365(2) 0.0241(9) Uani d . 1 . . C
C2B 0.5544(4) 0.0997(3) 0.3298(2) 0.0239(8) Uani d . 1 . . C
C3B 0.4781(4) 0.0400(3) 0.2308(2) 0.0232(8) Uani d . 1 . . C
C4B 0.4684(4) 0.1535(3) 0.3784(2) 0.0246(9) Uani d . 1 . . C
C5B 0.4553(4) 0.1386(3) 0.4522(2) 0.0319(10) Uani d . 1 . . C
H5B 0.4992 0.0952 0.4726 0.038 Uiso calc R 1 . . H
C6B 0.3763(4) 0.1885(3) 0.4958(3) 0.0387(11) Uani d . 1 . . C
H6B 0.3654 0.1763 0.5443 0.046 Uiso calc R 1 . . H
C7B 0.3143(4) 0.2553(3) 0.4682(3) 0.0365(10) Uani d . 1 . . C
H7B 0.2642 0.2898 0.4985 0.044 Uiso calc R 1 . . H
C8B 0.3275(4) 0.2708(3) 0.3943(3) 0.0314(10) Uani d . 1 . . C
H8B 0.2837 0.3142 0.3739 0.038 Uiso calc R 1 . . H
C9B 0.4059(4) 0.2214(3) 0.3511(2) 0.0280(9) Uani d . 1 . . C
H9B 0.4170 0.2340 0.3029 0.034 Uiso calc R 1 . . H
C10B 0.6963(4) 0.1603(3) 0.3462(2) 0.0269(9) Uani d . 1 . . C
C11B 0.8063(4) 0.1173(3) 0.3399(3) 0.0357(10) Uani d . 1 . . C
H11B 0.7928 0.0497 0.3269 0.043 Uiso calc R 1 . . H
C12B 0.9340(5) 0.1719(3) 0.3524(3) 0.0460(12) Uani d . 1 . . C
H12B 1.0051 0.1411 0.3473 0.055 Uiso calc R 1 . . H
C13B 0.9571(4) 0.2733(3) 0.3725(3) 0.0413(11) Uani d . 1 . . C
H13B 1.0432 0.3105 0.3806 0.050 Uiso calc R 1 . . H
C14B 0.8513(4) 0.3180(3) 0.3803(2) 0.0339(10) Uani d . 1 . . C
H14B 0.8660 0.3857 0.3936 0.041 Uiso calc R 1 . . H
C15B 0.7237(4) 0.2633(3) 0.3686(3) 0.0316(10) Uani d . 1 . . C
H15B 0.6540 0.2950 0.3757 0.038 Uiso calc R 1 . . H
C16B 0.5594(4) 0.0625(3) 0.1727(2) 0.0249(9) Uani d . 1 . . C
C17B 0.5808(4) 0.1570(3) 0.1648(3) 0.0321(10) Uani d . 1 . . C
H17B 0.5437 0.2042 0.1940 0.039 Uiso calc R 1 . . H
C18B 0.6570(4) 0.1802(3) 0.1137(3) 0.0389(11) Uani d . 1 . . C
H18B 0.6718 0.2433 0.1097 0.047 Uiso calc R 1 . . H
C19B 0.7108(4) 0.1113(3) 0.0690(3) 0.0387(11) Uani d . 1 . . C
H19B 0.7612 0.1274 0.0345 0.046 Uiso calc R 1 . . H
C20B 0.6900(4) 0.0181(3) 0.0756(3) 0.0358(10) Uani d . 1 . . C
H20B 0.7264 -0.0288 0.0454 0.043 Uiso calc R 1 . . H
C21B 0.6147(4) -0.0063(3) 0.1272(2) 0.0273(9) Uani d . 1 . . C
H21B 0.6013 -0.0694 0.1313 0.033 Uiso calc R 1 . . H
C22B 0.3266(4) 0.0401(3) 0.2035(2) 0.0232(8) Uani d . 1 . . C
C23B 0.2733(4) 0.0752(3) 0.1396(3) 0.0349(10) Uani d . 1 . . C
H23B 0.3282 0.0958 0.1090 0.042 Uiso calc R 1 . . H
C24B 0.1359(5) 0.0797(3) 0.1209(3) 0.0452(12) Uani d . 1 . . C
H24B 0.1002 0.1031 0.0776 0.054 Uiso calc R 1 . . H
C25B 0.0545(5) 0.0499(3) 0.1659(3) 0.0469(12) Uani d . 1 . . C
H25B -0.0352 0.0558 0.1550 0.056 Uiso calc R 1 . . H
C26B 0.1051(4) 0.0115(3) 0.2267(3) 0.0392(11) Uani d . 1 . . C
H26B 0.0489 -0.0106 0.2561 0.047 Uiso calc R 1 . . H
C27B 0.2396(4) 0.0051(3) 0.2451(2) 0.0296(9) Uani d . 1 . . C
H27B 0.2721 -0.0230 0.2858 0.035 Uiso calc R 1 . . H
C28B 0.4456(4) -0.1509(3) 0.2072(2) 0.0229(9) Uani d . 1 . . C
C29B 0.4830(4) -0.2221(3) 0.2421(3) 0.0326(10) Uani d . 1 . . C
H29B 0.5399 -0.2043 0.2958 0.039 Uiso calc R 1 . . H
C30B 0.4341(5) -0.3200(3) 0.1957(3) 0.0420(12) Uani d . 1 . . C
H30B 0.4568 -0.3680 0.2191 0.050 Uiso calc R 1 . . H
C31B 0.3527(5) -0.3472(3) 0.1154(3) 0.0386(11) Uani d . 1 . . C
H31B 0.3227 -0.4131 0.0848 0.046 Uiso calc R 1 . . H
C32B 0.3156(4) -0.2773(3) 0.0804(3) 0.0368(10) Uani d . 1 . . C
H32B 0.2590 -0.2954 0.0266 0.044 Uiso calc R 1 . . H
C33B 0.3647(4) -0.1778(3) 0.1273(3) 0.0316(10) Uani d . 1 . . C
H33B 0.3419 -0.1299 0.1038 0.038 Uiso calc R 1 . . H
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_publ_flag
C1A N1A C28A 132.6(3) ?
C1A N1A C3A 96.7(3) ?
C28A N1A C3A 129.4(3) ?
O1A C1A N1A 131.3(4) ?
O1A C1A C2A 134.5(4) ?
N1A C1A C2A 94.2(3) ?
C10A C2A C4A 112.7(3) yes
C10A C2A C1A 111.2(3) yes
C4A C2A C1A 115.3(3) yes
C10A C2A C3A 115.5(3) yes
C4A C2A C3A 115.4(3) yes
C1A C2A C3A 83.8(3) ?
N1A C3A C16A 114.2(3) yes
N1A C3A C22A 109.5(3) yes
C16A C3A C22A 115.4(3) yes
N1A C3A C2A 85.0(2) ?
C16A C3A C2A 113.6(3) yes
C22A C3A C2A 115.4(3) yes
C5A C4A C9A 118.1(3) ?
C5A C4A C2A 121.7(3) ?
C9A C4A C2A 120.2(3) ?
C4A C5A C6A 121.2(4) ?
C4A C5A H5A 119.4 ?
C6A C5A H5A 119.4 ?
C7A C6A C5A 120.3(4) ?
C7A C6A H6A 119.8 ?
C5A C6A H6A 119.8 ?
C8A C7A C6A 119.2(4) ?
C8A C7A H7A 120.4 ?
C6A C7A H7A 120.4 ?
C7A C8A C9A 120.3(4) ?
C7A C8A H8A 119.8 ?
C9A C8A H8A 119.8 ?
C8A C9A C4A 120.8(3) ?
C8A C9A H9A 119.6 ?
C4A C9A H9A 119.6 ?
C15A C10A C11A 118.0(4) ?
C15A C10A C2A 122.8(4) ?
C11A C10A C2A 119.2(4) ?
C12A C11A C10A 120.1(4) ?
C12A C11A H11A 120.0 ?
C10A C11A H11A 120.0 ?
C13A C12A C11A 121.2(4) ?
C13A C12A H12A 119.4 ?
C11A C12A H12A 119.4 ?
C12A C13A C14A 119.0(4) ?
C12A C13A H13A 120.5 ?
C14A C13A H13A 120.5 ?
C13A C14A C15A 120.1(5) ?
C13A C14A H14A 119.9 ?
C15A C14A H14A 119.9 ?
C10A C15A C14A 121.5(4) ?
C10A C15A H15A 119.3 ?
C14A C15A H15A 119.3 ?
C17A C16A C21A 117.8(3) ?
C17A C16A C3A 121.9(3) ?
C21A C16A C3A 120.2(3) ?
C18A C17A C16A 121.0(4) ?
C18A C17A H17A 119.5 ?
C16A C17A H17A 119.5 ?
C17A C18A C19A 120.3(4) ?
C17A C18A H18A 119.9 ?
C19A C18A H18A 119.9 ?
C20A C19A C18A 119.3(4) ?
C20A C19A H19A 120.4 ?
C18A C19A H19A 120.4 ?
C21A C20A C19A 121.1(4) ?
C21A C20A H20A 119.5 ?
C19A C20A H20A 119.5 ?
C20A C21A C16A 120.5(4) ?
C20A C21A H21A 119.7 ?
C16A C21A H21A 119.7 ?
C27A C22A C23A 117.2(3) ?
C27A C22A C3A 124.0(3) ?
C23A C22A C3A 118.8(3) ?
C24A C23A C22A 121.5(3) ?
C24A C23A H23A 119.3 ?
C22A C23A H23A 119.3 ?
C25A C24A C23A 119.7(3) ?
C25A C24A H24A 120.1 ?
C23A C24A H24A 120.1 ?
C24A C25A C26A 119.9(3) ?
C24A C25A H25A 120.1 ?
C26A C25A H25A 120.1 ?
C27A C26A C25A 120.2(3) ?
C27A C26A H26A 119.9 ?
C25A C26A H26A 119.9 ?
C26A C27A C22A 121.5(3) ?
C26A C27A H27A 119.3 ?
C22A C27A H27A 119.3 ?
C33A C28A C29A 121.0(4) ?
C33A C28A N1A 120.5(3) ?
C29A C28A N1A 118.4(4) ?
C30A C29A C28A 117.8(4) ?
C30A C29A H29A 121.1 ?
C28A C29A H29A 121.1 ?
C31A C30A C29A 121.7(4) ?
C31A C30A H30A 119.1 ?
C29A C30A H30A 119.1 ?
C30A C31A C32A 119.2(4) ?
C30A C31A H31A 120.4 ?
C32A C31A H31A 120.4 ?
C31A C32A C33A 120.4(5) ?
C31A C32A H32A 119.8 ?
C33A C32A H32A 119.8 ?
C28A C33A C32A 119.8(4) ?
C28A C33A H33A 120.1 ?
C32A C33A H33A 120.1 ?
C1B N1B C28B 131.3(3) ?
C1B N1B C3B 96.5(3) ?
C28B N1B C3B 130.9(3) ?
O1B C1B N1B 131.3(4) ?
O1B C1B C2B 134.5(4) ?
N1B C1B C2B 94.2(3) ?
C10B C2B C4B 113.3(3) yes
C10B C2B C1B 112.4(3) yes
C4B C2B C1B 114.2(3) yes
C10B C2B C3B 114.4(3) yes
C4B C2B C3B 115.8(3) yes
C1B C2B C3B 83.5(3) ?
N1B C3B C16B 113.5(3) yes
N1B C3B C22B 111.1(3) yes
C16B C3B C22B 115.1(3) yes
N1B C3B C2B 85.7(2) ?
C16B C3B C2B 113.5(3) yes
C22B C3B C2B 114.5(3) yes
C5B C4B C9B 118.6(3) ?
C5B C4B C2B 120.9(3) ?
C9B C4B C2B 120.4(3) ?
C4B C5B C6B 120.1(4) ?
C4B C5B H5B 119.9 ?
C6B C5B H5B 119.9 ?
C7B C6B C5B 120.9(4) ?
C7B C6B H6B 119.6 ?
C5B C6B H6B 119.6 ?
C6B C7B C8B 119.2(4) ?
C6B C7B H7B 120.4 ?
C8B C7B H7B 120.4 ?
C9B C8B C7B 119.9(4) ?
C9B C8B H8B 120.1 ?
C7B C8B H8B 120.1 ?
C8B C9B C4B 121.2(4) ?
C8B C9B H9B 119.4 ?
C4B C9B H9B 119.4 ?
C11B C10B C15B 116.5(4) ?
C11B C10B C2B 122.0(3) ?
C15B C10B C2B 121.5(3) ?
C12B C11B C10B 122.0(4) ?
C12B C11B H11B 119.0 ?
C10B C11B H11B 119.0 ?
C11B C12B C13B 120.1(4) ?
C11B C12B H12B 120.0 ?
C13B C12B H12B 120.0 ?
C14B C13B C12B 119.3(4) ?
C14B C13B H13B 120.3 ?
C12B C13B H13B 120.3 ?
C13B C14B C15B 120.6(4) ?
C13B C14B H14B 119.7 ?
C15B C14B H14B 119.7 ?
C14B C15B C10B 121.5(3) ?
C14B C15B H15B 119.3 ?
C10B C15B H15B 119.3 ?
C21B C16B C17B 118.3(3) ?
C21B C16B C3B 122.7(3) ?
C17B C16B C3B 119.0(3) ?
C18B C17B C16B 120.2(3) ?
C18B C17B H17B 119.9 ?
C16B C17B H17B 119.9 ?
C19B C18B C17B 120.8(4) ?
C19B C18B H18B 119.6 ?
C17B C18B H18B 119.6 ?
C18B C19B C20B 119.6(4) ?
C18B C19B H19B 120.2 ?
C20B C19B H19B 120.2 ?
C19B C20B C21B 120.3(4) ?
C19B C20B H20B 119.8 ?
C21B C20B H20B 119.8 ?
C16B C21B C20B 120.7(4) ?
C16B C21B H21B 119.7 ?
C20B C21B H21B 119.7 ?
C23B C22B C27B 118.3(4) ?
C23B C22B C3B 122.4(3) ?
C27B C22B C3B 119.3(3) ?
C22B C23B C24B 120.1(4) ?
C22B C23B H23B 120.0 ?
C24B C23B H23B 120.0 ?
C25B C24B C23B 120.3(4) ?
C25B C24B H24B 119.8 ?
C23B C24B H24B 119.8 ?
C26B C25B C24B 119.9(4) ?
C26B C25B H25B 120.1 ?
C24B C25B H25B 120.1 ?
C25B C26B C27B 120.6(4) ?
C25B C26B H26B 119.7 ?
C27B C26B H26B 119.7 ?
C26B C27B C22B 120.7(4) ?
C26B C27B H27B 119.6 ?
C22B C27B H27B 119.6 ?
C33B C28B C29B 120.0(4) ?
C33B C28B N1B 120.3(3) ?
C29B C28B N1B 119.7(3) ?
C30B C29B C28B 119.1(4) ?
C30B C29B H29B 120.5 ?
C28B C29B H29B 120.5 ?
C31B C30B C29B 121.0(4) ?
C31B C30B H30B 119.5 ?
C29B C30B H30B 119.5 ?
C30B C31B C32B 120.3(4) ?
C30B C31B H31B 119.9 ?
C32B C31B H31B 119.9 ?
C31B C32B C33B 119.0(4) ?
C31B C32B H32B 120.5 ?
C33B C32B H32B 120.5 ?
C28B C33B C32B 120.7(4) ?
C28B C33B H33B 119.7 ?
C32B C33B H33B 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C1A . 1.209(4) ?
N1A C1A . 1.355(5) yes
N1A C28A . 1.440(5) yes
N1A C3A . 1.500(4) yes
C1A C2A . 1.546(5) yes
C2A C10A . 1.523(5) yes
C2A C4A . 1.529(5) yes
C2A C3A . 1.647(5) yes
C3A C16A . 1.508(5) yes
C3A C22A . 1.540(5) yes
C4A C5A . 1.373(5) ?
C4A C9A . 1.398(5) ?
C5A C6A . 1.386(6) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.381(6) ?
C6A H6A . 0.9300 ?
C7A C8A . 1.376(5) ?
C7A H7A . 0.9300 ?
C8A C9A . 1.384(5) ?
C8A H8A . 0.9300 ?
C9A H9A . 0.9300 ?
C10A C15A . 1.373(6) ?
C10A C11A . 1.402(5) ?
C11A C12A . 1.393(5) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.373(7) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.376(6) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.399(5) ?
C14A H14A . 0.9300 ?
C15A H15A . 0.9300 ?
C16A C17A . 1.401(5) ?
C16A C21A . 1.406(5) ?
C17A C18A . 1.382(5) ?
C17A H17A . 0.9300 ?
C18A C19A . 1.385(6) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.382(6) ?
C19A H19A . 0.9300 ?
C20A C21A . 1.373(5) ?
C20A H20A . 0.9300 ?
C21A H21A . 0.9300 ?
C22A C27A . 1.392(5) ?
C22A C23A . 1.399(5) ?
C23A C24A . 1.389(5) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.377(5) ?
C24A H24A . 0.9300 ?
C25A C26A . 1.380(5) ?
C25A H25A . 0.9300 ?
C26A C27A . 1.380(5) ?
C26A H26A . 0.9300 ?
C27A H27A . 0.9300 ?
C28A C33A . 1.369(6) ?
C28A C29A . 1.402(5) ?
C29A C30A . 1.392(7) ?
C29A H29A . 0.9300 ?
C30A C31A . 1.375(7) ?
C30A H30A . 0.9300 ?
C31A C32A . 1.383(6) ?
C31A H31A . 0.9300 ?
C32A C33A . 1.388(6) ?
C32A H32A . 0.9300 ?
C33A H33A . 0.9300 ?
O1B C1B . 1.201(4) ?
N1B C1B . 1.367(5) yes
N1B C28B . 1.425(4) yes
N1B C3B . 1.491(4) yes
C1B C2B . 1.551(5) yes
C2B C10B . 1.518(5) yes
C2B C4B . 1.528(5) yes
C2B C3B . 1.652(5) yes
C3B C16B . 1.519(5) yes
C3B C22B . 1.538(5) yes
C4B C5B . 1.385(5) ?
C4B C9B . 1.389(5) ?
C5B C6B . 1.397(5) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.374(6) ?
C6B H6B . 0.9300 ?
C7B C8B . 1.392(5) ?
C7B H7B . 0.9300 ?
C8B C9B . 1.383(5) ?
C8B H8B . 0.9300 ?
C9B H9B . 0.9300 ?
C10B C11B . 1.396(5) ?
C10B C15B . 1.409(5) ?
C11B C12B . 1.375(6) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.392(6) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.374(6) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.377(5) ?
C14B H14B . 0.9300 ?
C15B H15B . 0.9300 ?
C16B C21B . 1.387(5) ?
C16B C17B . 1.404(5) ?
C17B C18B . 1.383(5) ?
C17B H17B . 0.9300 ?
C18B C19B . 1.371(6) ?
C18B H18B . 0.9300 ?
C19B C20B . 1.378(6) ?
C19B H19B . 0.9300 ?
C20B C21B . 1.390(5) ?
C20B H20B . 0.9300 ?
C21B H21B . 0.9300 ?
C22B C23B . 1.380(5) ?
C22B C27B . 1.394(5) ?
C23B C24B . 1.406(6) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.369(6) ?
C24B H24B . 0.9300 ?
C25B C26B . 1.361(6) ?
C25B H25B . 0.9300 ?
C26B C27B . 1.384(6) ?
C26B H26B . 0.9300 ?
C27B H27B . 0.9300 ?
C28B C33B . 1.370(6) ?
C28B C29B . 1.392(5) ?
C29B C30B . 1.389(6) ?
C29B H29B . 0.9300 ?
C30B C31B . 1.376(7) ?
C30B H30B . 0.9300 ?
C31B C32B . 1.376(6) ?
C31B H31B . 0.9300 ?
C32B C33B . 1.408(5) ?
C32B H32B . 0.9300 ?
C33B H33B . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5A H5A O1A 1_555 0.93 2.53 3.191(5) 128 yes
C5B H5B O1B 1_555 0.93 2.52 3.162(5) 127 yes
C6A H6A O1A 2_766 0.93 2.54 3.432(6) 160 yes
C6B H6B O1B 2_656 0.93 2.60 3.303(6) 133 yes
C29A H29A O1A 1_555 0.93 2.45 3.067(6) 124 yes
C29B H29B O1B 1_555 0.93 2.47 3.070(6) 122 yes
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
C28A N1A C1A O1A -9.2(7)
C3A N1A C1A O1A -176.4(4)
C28A N1A C1A C2A 172.0(4)
C3A N1A C1A C2A 4.8(3)
O1A C1A C2A C10A -68.1(5)
N1A C1A C2A C10A 110.6(3)
O1A C1A C2A C4A 61.6(5)
N1A C1A C2A C4A -119.6(3)
O1A C1A C2A C3A 176.9(4)
N1A C1A C2A C3A -4.3(2)
C1A N1A C3A C16A -118.1(3)
C28A N1A C3A C16A 74.1(4)
C1A N1A C3A C22A 110.7(3)
C28A N1A C3A C22A -57.1(4)
C1A N1A C3A C2A -4.5(3)
C28A N1A C3A C2A -172.3(3)
C10A C2A C3A N1A -106.6(3)
C4A C2A C3A N1A 119.0(3)
C1A C2A C3A N1A 3.9(2)
C10A C2A C3A C16A 7.7(4)
C4A C2A C3A C16A -126.7(3)
C1A C2A C3A C16A 118.2(3)
C10A C2A C3A C22A 144.1(3)
C4A C2A C3A C22A 9.8(4)
C1A C2A C3A C22A -105.3(3)
C10A C2A C4A C5A 99.9(4)
C1A C2A C4A C5A -29.1(5)
C3A C2A C4A C5A -124.5(4)
C10A C2A C4A C9A -76.6(4)
C1A C2A C4A C9A 154.4(3)
C3A C2A C4A C9A 59.1(5)
C9A C4A C5A C6A -1.1(6)
C2A C4A C5A C6A -177.6(4)
C4A C5A C6A C7A 2.8(7)
C5A C6A C7A C8A -3.2(7)
C6A C7A C8A C9A 1.9(7)
C7A C8A C9A C4A -0.2(7)
C5A C4A C9A C8A -0.2(6)
C2A C4A C9A C8A 176.3(4)
C4A C2A C10A C15A 20.5(5)
C1A C2A C10A C15A 151.7(4)
C3A C2A C10A C15A -115.0(4)
C4A C2A C10A C11A -159.7(3)
C1A C2A C10A C11A -28.5(5)
C3A C2A C10A C11A 64.8(4)
C15A C10A C11A C12A 0.7(6)
C2A C10A C11A C12A -179.1(3)
C10A C11A C12A C13A 0.9(6)
C11A C12A C13A C14A -2.0(6)
C12A C13A C14A C15A 1.5(6)
C11A C10A C15A C14A -1.2(6)
C2A C10A C15A C14A 178.6(4)
C13A C14A C15A C10A 0.0(6)
N1A C3A C16A C17A -9.7(5)
C22A C3A C16A C17A 118.6(4)
C2A C3A C16A C17A -104.9(4)
N1A C3A C16A C21A 167.3(3)
C22A C3A C16A C21A -64.4(5)
C2A C3A C16A C21A 72.0(4)
C21A C16A C17A C18A 1.5(6)
C3A C16A C17A C18A 178.5(4)
C16A C17A C18A C19A -0.1(6)
C17A C18A C19A C20A -0.5(6)
C18A C19A C20A C21A -0.4(6)
C19A C20A C21A C16A 1.8(6)
C17A C16A C21A C20A -2.3(6)
C3A C16A C21A C20A -179.4(4)
N1A C3A C22A C27A 142.9(4)
C16A C3A C22A C27A 12.3(5)
C2A C3A C22A C27A -123.3(4)
N1A C3A C22A C23A -36.5(5)
C16A C3A C22A C23A -167.1(3)
C2A C3A C22A C23A 57.2(4)
C27A C22A C23A C24A 0.8(6)
C3A C22A C23A C24A -179.7(4)
C22A C23A C24A C25A -0.1(7)
C23A C24A C25A C26A -0.2(7)
C24A C25A C26A C27A -0.1(7)
C25A C26A C27A C22A 0.9(7)
C23A C22A C27A C26A -1.2(6)
C3A C22A C27A C26A 179.4(4)
C1A N1A C28A C33A -172.3(4)
C3A N1A C28A C33A -8.9(6)
C1A N1A C28A C29A 10.7(6)
C3A N1A C28A C29A 174.2(3)
C33A C28A C29A C30A 0.5(6)
N1A C28A C29A C30A 177.4(3)
C28A C29A C30A C31A -1.1(6)
C29A C30A C31A C32A 1.7(7)
C30A C31A C32A C33A -1.7(7)
C29A C28A C33A C32A -0.5(6)
N1A C28A C33A C32A -177.4(3)
C31A C32A C33A C28A 1.1(6)
C28B N1B C1B O1B 9.4(6)
C3B N1B C1B O1B 177.4(4)
C28B N1B C1B C2B -170.8(3)
C3B N1B C1B C2B -2.8(3)
O1B C1B C2B C10B 68.6(5)
N1B C1B C2B C10B -111.2(3)
O1B C1B C2B C4B -62.3(6)
N1B C1B C2B C4B 118.0(3)
O1B C1B C2B C3B -177.7(4)
N1B C1B C2B C3B 2.6(2)
C1B N1B C3B C16B 116.5(3)
C28B N1B C3B C16B -75.5(4)
C1B N1B C3B C22B -111.9(3)
C28B N1B C3B C22B 56.1(4)
C1B N1B C3B C2B 2.7(3)
C28B N1B C3B C2B 170.7(3)
C10B C2B C3B N1B 109.4(3)
C4B C2B C3B N1B -116.2(3)
C1B C2B C3B N1B -2.4(2)
C10B C2B C3B C16B -4.4(4)
C4B C2B C3B C16B 130.1(3)
C1B C2B C3B C16B -116.1(3)
C10B C2B C3B C22B -139.4(3)
C4B C2B C3B C22B -4.9(4)
C1B C2B C3B C22B 108.9(3)
C10B C2B C4B C5B -97.7(4)
C1B C2B C4B C5B 32.7(5)
C3B C2B C4B C5B 127.3(4)
C10B C2B C4B C9B 79.7(4)
C1B C2B C4B C9B -149.8(4)
C3B C2B C4B C9B -55.3(5)
C9B C4B C5B C6B 2.5(6)
C2B C4B C5B C6B 180.0(4)
C4B C5B C6B C7B -2.3(7)
C5B C6B C7B C8B 2.0(7)
C6B C7B C8B C9B -2.1(6)
C7B C8B C9B C4B 2.4(6)
C5B C4B C9B C8B -2.6(6)
C2B C4B C9B C8B 179.9(4)
C4B C2B C10B C11B 151.4(4)
C1B C2B C10B C11B 20.0(5)
C3B C2B C10B C11B -73.0(4)
C4B C2B C10B C15B -28.7(5)
C1B C2B C10B C15B -160.0(3)
C3B C2B C10B C15B 106.9(4)
C15B C10B C11B C12B -1.9(6)
C2B C10B C11B C12B 178.0(4)
C10B C11B C12B C13B 0.5(7)
C11B C12B C13B C14B 0.5(7)
C12B C13B C14B C15B 0.2(7)
C13B C14B C15B C10B -1.8(6)
C11B C10B C15B C14B 2.6(6)
C2B C10B C15B C14B -177.4(4)
N1B C3B C16B C21B 17.0(5)
C22B C3B C16B C21B -112.6(4)
C2B C3B C16B C21B 112.7(4)
N1B C3B C16B C17B -162.5(4)
C22B C3B C16B C17B 67.9(5)
C2B C3B C16B C17B -66.8(5)
C21B C16B C17B C18B -1.0(6)
C3B C16B C17B C18B 178.6(4)
C16B C17B C18B C19B 1.1(7)
C17B C18B C19B C20B -0.6(7)
C18B C19B C20B C21B 0.0(7)
C17B C16B C21B C20B 0.4(6)
C3B C16B C21B C20B -179.1(4)
C19B C20B C21B C16B 0.1(7)
N1B C3B C22B C23B -142.1(3)
C16B C3B C22B C23B -11.4(5)
C2B C3B C22B C23B 122.9(4)
N1B C3B C22B C27B 39.0(4)
C16B C3B C22B C27B 169.7(3)
C2B C3B C22B C27B -56.0(4)
C27B C22B C23B C24B 3.3(6)
C3B C22B C23B C24B -175.6(4)
C22B C23B C24B C25B 0.3(7)
C23B C24B C25B C26B -3.0(7)
C24B C25B C26B C27B 2.0(7)
C25B C26B C27B C22B 1.8(6)
C23B C22B C27B C26B -4.4(6)
C3B C22B C27B C26B 174.6(4)
C1B N1B C28B C33B 165.0(4)
C3B N1B C28B C33B 0.9(5)
C1B N1B C28B C29B -18.1(5)
C3B N1B C28B C29B 177.8(3)
C33B C28B C29B C30B -1.8(5)
N1B C28B C29B C30B -178.6(3)
C28B C29B C30B C31B 1.7(6)
C29B C30B C31B C32B -1.5(6)
C30B C31B C32B C33B 1.4(6)
C29B C28B C33B C32B 1.7(5)
N1B C28B C33B C32B 178.5(3)
C31B C32B C33B C28B -1.5(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4406357
