#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:46:55 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/64/7156415.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_7156415
loop_
_publ_author_name
'Hayakawa, Masahide'
'Ohsawa, Ayaka'
'Takeda, Kumi'
'Torii, Ryo'
'Kitamura, Yoshiaki'
'Katagiri, Hiroshi'
'Ikeda, Masato'
_publ_section_title
;
 Cyclic arylopeptoid oligomers: synthesis and conformational propensities
 of peptide-mimetic aromatic macrocycles.
;
_journal_issue                   44
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8505
_journal_page_last               8512
_journal_paper_doi               10.1039/c8ob01962b
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C56 H60 N4 O6, 3(C H Cl3)'
_chemical_formula_sum            'C59 H63 Cl9 N4 O6'
_chemical_formula_weight         1243.18
_chemical_name_common            C[4]pAP(iBt-mBzl-iBt-mBzl)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-06 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.526(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.5482(9)
_cell_length_b                   5.74900(10)
_cell_length_c                   26.1364(7)
_cell_measurement_reflns_used    16577
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.2970
_cell_measurement_theta_min      2.0900
_cell_volume                     5870.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31702
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2584
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1525P)²+42.4736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.2767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4417
_reflns_number_total             5145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ob01962b2.cif
_cod_data_source_block           160725_ikeda_cyclic_b
_cod_depositor_comments
'Adding full bibliography for 7156414--7156415.cif.'
_cod_database_code               7156415
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.962
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_oxdiff_exptl_absorpt_empirical_full_max 1.056
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.52450(8) 0.1720(6) 0.05714(13) 0.0266(7) Uani 1 1 d . . .
C1 C 0.52324(11) 0.3688(8) 0.07500(17) 0.0208(9) Uani 1 1 d . . .
C2 C 0.48969(11) 0.4600(8) 0.08117(17) 0.0201(9) Uani 1 1 d . . .
C3 C 0.47615(11) 0.6762(8) 0.06260(17) 0.0230(10) Uani 1 1 d . . .
H3 H 0.4882 0.7770 0.0452 0.028 Uiso 1 1 calc R U .
C4 C 0.44471(11) 0.7430(8) 0.06985(18) 0.0230(10) Uani 1 1 d . . .
H4 H 0.4352 0.8890 0.0565 0.028 Uiso 1 1 calc R U .
C5 C 0.42676(11) 0.6005(8) 0.09635(18) 0.0219(9) Uani 1 1 d . . .
C6 C 0.43986(12) 0.3800(8) 0.11273(19) 0.0261(10) Uani 1 1 d . . .
H6 H 0.4275 0.2773 0.1292 0.031 Uiso 1 1 calc R U .
C7 C 0.47100(12) 0.3107(8) 0.10490(19) 0.0242(10) Uani 1 1 d . . .
H7 H 0.4797 0.1599 0.1158 0.029 Uiso 1 1 calc R U .
C8 C 0.39555(12) 0.6928(8) 0.11142(19) 0.0245(10) Uani 1 1 d . . .
H8 H 0.4031 0.7691 0.1466 0.029 Uiso 1 1 calc R U .
H8A H 0.3843 0.8122 0.0852 0.029 Uiso 1 1 calc R U .
N1 N 0.37059(9) 0.5116(6) 0.11355(14) 0.0203(8) Uani 1 1 d . . .
C9 C 0.37168(11) 0.3855(8) 0.15752(18) 0.0208(9) Uani 1 1 d . . .
O2 O 0.35643(8) 0.1965(5) 0.15483(12) 0.0234(7) Uani 1 1 d . . .
C10 C 0.39108(11) 0.4758(8) 0.21115(18) 0.0213(9) Uani 1 1 d . . .
C11 C 0.38446(11) 0.6912(8) 0.23020(18) 0.0231(10) Uani 1 1 d . . .
H11 H 0.3687 0.7943 0.2078 0.028 Uiso 1 1 calc R U .
C12 C 0.40099(11) 0.7566(8) 0.28226(18) 0.0225(9) Uani 1 1 d . . .
H12 H 0.3957 0.9024 0.2953 0.027 Uiso 1 1 calc R U .
C13 C 0.42504(11) 0.6119(8) 0.31534(18) 0.0205(9) Uani 1 1 d . . .
C14 C 0.43131(13) 0.3956(8) 0.29572(19) 0.0277(11) Uani 1 1 d . . .
H14 H 0.4474 0.2931 0.3177 0.033 Uiso 1 1 calc R U .
C15 C 0.41429(13) 0.3283(8) 0.24449(19) 0.0274(10) Uani 1 1 d . . .
H15 H 0.4186 0.1791 0.2320 0.033 Uiso 1 1 calc R U .
C16 C 0.44445(11) 0.6922(8) 0.37027(17) 0.0208(9) Uani 1 1 d . . .
H16 H 0.4674 0.7477 0.3692 0.025 Uiso 1 1 calc R U .
H16A H 0.4322 0.8250 0.3808 0.025 Uiso 1 1 calc R U .
N2 N 0.44853(9) 0.5082(6) 0.41053(14) 0.0203(8) Uani 1 1 d . . .
C17 C 0.34875(11) 0.4291(8) 0.06257(18) 0.0231(10) Uani 1 1 d . . .
H17 H 0.3508 0.2578 0.0608 0.028 Uiso 1 1 calc R U .
H17A H 0.3570 0.4966 0.0334 0.028 Uiso 1 1 calc R U .
C18 C 0.31117(12) 0.4935(9) 0.05426(19) 0.0269(10) Uani 1 1 d . . .
H18 H 0.3026 0.4141 0.0822 0.032 Uiso 1 1 calc R U .
C19 C 0.29091(13) 0.4035(9) 0.0004(2) 0.0337(12) Uani 1 1 d . . .
H19 H 0.2996 0.4749 -0.0274 0.051 Uiso 1 1 calc R U .
H19A H 0.2667 0.4433 -0.0053 0.051 Uiso 1 1 calc R U .
H19B H 0.2934 0.2341 -0.0007 0.051 Uiso 1 1 calc R U .
C20 C 0.30672(13) 0.7557(9) 0.0594(2) 0.0334(12) Uani 1 1 d . . .
H20 H 0.3134 0.8358 0.0306 0.050 Uiso 1 1 calc R U .
H20A H 0.3212 0.8092 0.0936 0.050 Uiso 1 1 calc R U .
H20B H 0.2827 0.7903 0.0571 0.050 Uiso 1 1 calc R U .
C21 C 0.41661(11) 0.4086(8) 0.41863(19) 0.0249(10) Uani 1 1 d . . .
H21 H 0.4222 0.3190 0.4522 0.030 Uiso 1 1 calc R U .
H21A H 0.4067 0.2993 0.3893 0.030 Uiso 1 1 calc R U .
C22 C 0.39039(12) 0.5910(8) 0.42082(18) 0.0228(10) Uani 1 1 d . . .
C23 C 0.35774(12) 0.5807(8) 0.38662(19) 0.0262(10) Uani 1 1 d . . .
H23 H 0.3523 0.4593 0.3611 0.031 Uiso 1 1 calc R U .
C24 C 0.33279(12) 0.7437(9) 0.38875(19) 0.0275(10) Uani 1 1 d . . .
H24 H 0.3105 0.7317 0.3652 0.033 Uiso 1 1 calc R U .
C25 C 0.34051(12) 0.9240(8) 0.42530(19) 0.0244(10) Uani 1 1 d . . .
C26 C 0.37350(12) 0.9381(9) 0.46004(19) 0.0258(10) Uani 1 1 d . . .
H26 H 0.3790 1.0613 0.4851 0.031 Uiso 1 1 calc R U .
C27 C 0.39791(11) 0.7739(9) 0.45799(18) 0.0249(10) Uani 1 1 d . . .
H27 H 0.4201 0.7844 0.4820 0.030 Uiso 1 1 calc R U .
O3 O 0.31819(9) 1.0917(6) 0.43155(14) 0.0311(8) Uani 1 1 d . . .
C28 C 0.28404(13) 1.0788(11) 0.3983(2) 0.0370(12) Uani 1 1 d . . .
H28 H 0.2844 1.0902 0.3610 0.056 Uiso 1 1 calc R U .
H28A H 0.2705 1.2071 0.4069 0.056 Uiso 1 1 calc R U .
H28B H 0.2738 0.9302 0.4042 0.056 Uiso 1 1 calc R U .
C29 C 0.30091(13) 0.1982(9) 0.2123(2) 0.0325(12) Uani 1 1 d . . .
H29 H 0.3169 0.1710 0.1897 0.039 Uiso 1 1 calc R U .
Cl1 Cl 0.31968(4) 0.0820(3) 0.27601(6) 0.0510(5) Uani 1 1 d . . .
Cl2 Cl 0.29412(4) 0.4989(2) 0.21534(9) 0.0602(5) Uani 1 1 d . . .
Cl3 Cl 0.26239(4) 0.0563(3) 0.18322(8) 0.0625(6) Uani 1 1 d . . .
C30 C 0.5102(5) 0.919(3) 0.2414(7) 0.073(5) Uani 0.5 1 d D . P
H30 H 0.5299(6) 0.923(6) 0.225(2) 0.087 Uiso 0.5 1 d D U P
Cl4 Cl 0.47561(6) 0.7804(4) 0.19889(8) 0.0789(7) Uani 1 1 d D . .
Cl5 Cl 0.5000 1.2177(5) 0.2500 0.0631(7) Uani 1 2 d DS T P
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'
Cl Cl 0.1484 0.1585 '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
O1 C1 N2 121.9(4) . 2_655
O1 C1 C2 119.4(4) . .
N2 C1 C2 118.7(4) 2_655 .
C3 C2 C7 119.6(4) . .
C3 C2 C1 123.8(4) . .
C7 C2 C1 116.6(4) . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 121.6(4) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 118.6(4) . .
C6 C5 C8 120.9(4) . .
C4 C5 C8 120.3(4) . .
C7 C6 C5 120.1(4) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.8(4) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
N1 C8 C5 113.2(4) . .
N1 C8 H8 108.9 . .
C5 C8 H8 108.9 . .
N1 C8 H8A 108.9 . .
C5 C8 H8A 108.9 . .
H8 C8 H8A 107.8 . .
C9 N1 C8 123.3(4) . .
C9 N1 C17 118.3(4) . .
C8 N1 C17 116.8(4) . .
O2 C9 N1 121.3(4) . .
O2 C9 C10 118.8(4) . .
N1 C9 C10 119.9(4) . .
C11 C10 C15 118.9(4) . .
C11 C10 C9 122.6(4) . .
C15 C10 C9 118.2(4) . .
C10 C11 C12 120.1(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 121.1(4) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 118.1(4) . .
C12 C13 C16 120.5(4) . .
C14 C13 C16 121.4(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C10 121.0(4) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
N2 C16 C13 113.0(4) . .
N2 C16 H16 109.0 . .
C13 C16 H16 109.0 . .
N2 C16 H16A 109.0 . .
C13 C16 H16A 109.0 . .
H16 C16 H16A 107.8 . .
C1 N2 C16 123.1(4) 2_655 .
C1 N2 C21 115.7(4) 2_655 .
C16 N2 C21 116.4(3) . .
N1 C17 C18 112.8(4) . .
N1 C17 H17 109.0 . .
C18 C17 H17 109.0 . .
N1 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
H17 C17 H17A 107.8 . .
C19 C18 C17 108.7(4) . .
C19 C18 C20 111.7(4) . .
C17 C18 C20 111.3(4) . .
C19 C18 H18 108.3 . .
C17 C18 H18 108.3 . .
C20 C18 H18 108.3 . .
C18 C19 H19 109.5 . .
C18 C19 H19A 109.5 . .
H19 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C20 H20 109.5 . .
C18 C20 H20A 109.5 . .
H20 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N2 C21 C22 112.9(4) . .
N2 C21 H21 109.0 . .
C22 C21 H21 109.0 . .
N2 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
H21 C21 H21A 107.8 . .
C23 C22 C27 118.0(4) . .
C23 C22 C21 120.6(4) . .
C27 C22 C21 121.4(4) . .
C22 C23 C24 121.7(4) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C25 C24 C23 119.9(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
O3 C25 C24 125.2(4) . .
O3 C25 C26 115.5(4) . .
C24 C25 C26 119.3(4) . .
C27 C26 C25 120.3(4) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C22 120.8(4) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
C25 O3 C28 117.3(4) . .
O3 C28 H28 109.5 . .
O3 C28 H28A 109.5 . .
H28 C28 H28A 109.5 . .
O3 C28 H28B 109.5 . .
H28 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Cl3 C29 Cl2 110.3(3) . .
Cl3 C29 Cl1 110.1(3) . .
Cl2 C29 Cl1 111.3(3) . .
Cl3 C29 H29 108.4 . .
Cl2 C29 H29 108.4 . .
Cl1 C29 H29 108.4 . .
C30 C30 Cl4 73.7(16) 2_655 2_655
C30 C30 Cl4 71.0(17) 2_655 .
Cl4 C30 Cl4 112.7(10) 2_655 .
C30 C30 Cl5 73.1(5) 2_655 .
Cl4 C30 Cl5 111.5(8) 2_655 .
Cl4 C30 Cl5 110.2(10) . .
C30 C30 H30 179(2) 2_655 .
Cl4 C30 H30 106(4) 2_655 .
Cl4 C30 H30 110(2) . .
Cl5 C30 H30 106(2) . .
C30 Cl4 C30 35.2(10) 2_655 .
C30 Cl5 C30 33.8(11) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.230(6) .
C1 N2 1.365(6) 2_655
C1 C2 1.506(6) .
C2 C3 1.393(7) .
C2 C7 1.395(6) .
C3 C4 1.392(7) .
C3 H3 0.9500 .
C4 C5 1.397(6) .
C4 H4 0.9500 .
C5 C6 1.396(7) .
C5 C8 1.518(6) .
C6 C7 1.390(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 N1 1.464(6) .
C8 H8 0.9900 .
C8 H8A 0.9900 .
N1 C9 1.349(6) .
N1 C17 1.467(6) .
C9 O2 1.243(6) .
C9 C10 1.504(6) .
C10 C11 1.387(7) .
C10 C15 1.387(7) .
C11 C12 1.398(7) .
C11 H11 0.9500 .
C12 C13 1.393(6) .
C12 H12 0.9500 .
C13 C14 1.395(7) .
C13 C16 1.513(6) .
C14 C15 1.387(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N2 1.470(6) .
C16 H16 0.9900 .
C16 H16A 0.9900 .
N2 C1 1.365(6) 2_655
N2 C21 1.481(6) .
C17 C18 1.526(6) .
C17 H17 0.9900 .
C17 H17A 0.9900 .
C18 C19 1.518(7) .
C18 C20 1.528(7) .
C18 H18 1.0000 .
C19 H19 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 H20 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 C22 1.505(6) .
C21 H21 0.9900 .
C21 H21A 0.9900 .
C22 C23 1.386(7) .
C22 C27 1.409(7) .
C23 C24 1.391(7) .
C23 H23 0.9500 .
C24 C25 1.387(7) .
C24 H24 0.9500 .
C25 O3 1.362(6) .
C25 C26 1.404(7) .
C26 C27 1.379(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
O3 C28 1.426(6) .
C28 H28 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 Cl3 1.746(5) .
C29 Cl2 1.756(5) .
C29 Cl1 1.766(6) .
C29 H29 1.0000 .
C30 C30 1.04(3) 2_655
C30 Cl4 1.709(19) 2_655
C30 Cl4 1.735(18) .
C30 Cl5 1.793(17) .
C30 H30 1.00(2) .
Cl4 C30 1.709(19) 2_655
Cl5 C30 1.793(17) 2_655
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_4
O1 C1 C2 C3 -130.3(5) . .
N2 C1 C2 C3 49.7(6) 2_655 .
O1 C1 C2 C7 46.7(6) . .
N2 C1 C2 C7 -133.3(4) 2_655 .
C7 C2 C3 C4 2.4(6) . .
C1 C2 C3 C4 179.3(4) . .
C2 C3 C4 C5 1.4(7) . .
C3 C4 C5 C6 -4.2(7) . .
C3 C4 C5 C8 170.2(4) . .
C4 C5 C6 C7 3.1(7) . .
C8 C5 C6 C7 -171.2(4) . .
C5 C6 C7 C2 0.6(7) . .
C3 C2 C7 C6 -3.4(7) . .
C1 C2 C7 C6 179.4(4) . .
C6 C5 C8 N1 -34.6(6) . .
C4 C5 C8 N1 151.1(4) . .
C5 C8 N1 C9 88.3(5) . .
C5 C8 N1 C17 -77.1(5) . .
C8 N1 C9 O2 -160.6(4) . .
C17 N1 C9 O2 4.6(6) . .
C8 N1 C9 C10 20.6(6) . .
C17 N1 C9 C10 -174.2(4) . .
O2 C9 C10 C11 -122.8(5) . .
N1 C9 C10 C11 56.0(6) . .
O2 C9 C10 C15 51.3(6) . .
N1 C9 C10 C15 -129.9(5) . .
C15 C10 C11 C12 -0.2(7) . .
C9 C10 C11 C12 173.9(4) . .
C10 C11 C12 C13 2.0(7) . .
C11 C12 C13 C14 -2.3(7) . .
C11 C12 C13 C16 175.8(4) . .
C12 C13 C14 C15 0.7(7) . .
C16 C13 C14 C15 -177.4(4) . .
C13 C14 C15 C10 1.2(8) . .
C11 C10 C15 C14 -1.4(7) . .
C9 C10 C15 C14 -175.7(4) . .
C12 C13 C16 N2 139.4(4) . .
C14 C13 C16 N2 -42.6(6) . .
C13 C16 N2 C1 94.1(5) . 2_655
C13 C16 N2 C21 -60.3(5) . .
C9 N1 C17 C18 80.9(5) . .
C8 N1 C17 C18 -113.0(4) . .
N1 C17 C18 C19 179.3(4) . .
N1 C17 C18 C20 55.8(5) . .
C1 N2 C21 C22 159.6(4) 2_655 .
C16 N2 C21 C22 -44.1(5) . .
N2 C21 C22 C23 124.3(5) . .
N2 C21 C22 C27 -56.9(6) . .
C27 C22 C23 C24 -0.5(7) . .
C21 C22 C23 C24 178.4(4) . .
C22 C23 C24 C25 0.9(7) . .
C23 C24 C25 O3 -179.1(4) . .
C23 C24 C25 C26 -0.5(7) . .
O3 C25 C26 C27 178.5(4) . .
C24 C25 C26 C27 -0.3(7) . .
C25 C26 C27 C22 0.6(7) . .
C23 C22 C27 C26 -0.2(7) . .
C21 C22 C27 C26 -179.1(4) . .
C24 C25 O3 C28 0.9(7) . .
C26 C25 O3 C28 -177.8(4) . .
Cl4 C30 Cl4 C30 62.3(11) 2_655 2_655
Cl5 C30 Cl4 C30 -63.0(10) . 2_655
Cl4 C30 Cl5 C30 -64.3(16) 2_655 2_655
Cl4 C30 Cl5 C30 61.7(17) . 2_655
