#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103185.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_7103185
loop_
_publ_author_name
'Shimakoshi, Hisashi'
'Baba, Tatsushi'
'Iseki, Yusuke'
'Aritome, Isao'
'Endo, Ayataka'
'Adachi, Chihaya'
'Hisaeda, Yoshio'
_publ_section_title
;
 Photophysical and photosensitizing properties of brominated
 porphycenes.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2882
_journal_page_last               2884
_journal_paper_doi               10.1039/b802730g
_journal_year                    2008
_chemical_formula_sum            'C32 H37 Br N4'
_chemical_formula_weight         557.57
_chemical_name_common            3-bromo-2,7,12,17-tetra-n-propylporphycene
_chemical_name_systematic
;
?
;
_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                101.158(3)
_cell_angle_beta                 93.095(3)
_cell_angle_gamma                93.654(2)
_cell_formula_units_Z            1
_cell_length_a                   5.0446(6)
_cell_length_b                   11.5130(14)
_cell_length_c                   11.8712(14)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.76
_cell_volume                     673.50(14)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'π and ω 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5068
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  594
_diffrn_standards_number         64
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.293(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4014
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                3636
_reflns_number_total             4014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802730g.txt
_cod_data_source_block           Monobromoporphycene
_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 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7103185
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
Br1A Br -0.29425(11) 0.48188(7) 1.09494(7) 0.0259(2) Uani 0.80 1 d P A 1
Br1B Br 0.038(2) 0.3461(8) 1.0713(8) 0.048(2) Uani 0.10 1 d P A 2
Br1C Br 0.4265(11) 0.5116(5) 0.2370(5) 0.0152(10) Uani 0.10 1 d P A 3
C1 C -0.3646(12) 0.6325(5) 0.8147(6) 0.0162(12) Uani 1 1 d . A .
C2 C -0.4491(10) 0.6188(5) 0.9285(5) 0.0159(11) Uani 1 1 d . A .
C3 C -0.2965(11) 0.5314(5) 0.9557(5) 0.0160(11) Uani 1 1 d . . .
H3 H -0.2986 0.5018 1.0249 0.019 Uiso 0.20 1 calc PR A 1
C4 C -0.1338(11) 0.4928(5) 0.8619(5) 0.0155(11) Uani 1 1 d . A .
C5 C 0.0488(10) 0.4025(5) 0.8475(5) 0.0145(10) Uani 1 1 d . . .
C6 C 0.1213(11) 0.3236(5) 0.9210(5) 0.0174(11) Uani 1 1 d . A .
H6 H 0.0527 0.3195 0.9932 0.021 Uiso 0.90 1 calc PR B 2
C7 C 0.3082(11) 0.2550(5) 0.8681(5) 0.0181(11) Uani 1 1 d . . .
C8 C 0.3534(12) 0.2916(6) 0.7603(6) 0.0161(13) Uani 1 1 d . A .
C9 C 0.5344(12) 0.2495(5) 0.6804(6) 0.0189(11) Uani 1 1 d . . .
H9 H 0.6349 0.1886 0.7007 0.023 Uiso 1 1 calc R A .
C10 C 0.5938(12) 0.2794(5) 0.5788(6) 0.0176(12) Uani 1 1 d . A .
H10 H 0.7317 0.2373 0.5421 0.021 Uiso 1 1 calc R . .
C11 C 0.4864(11) 0.3627(5) 0.5173(5) 0.0157(11) Uani 1 1 d . . .
C12 C 0.5665(13) 0.3818(6) 0.4063(7) 0.0192(14) Uani 1 1 d . A .
C13 C 0.4242(11) 0.4704(5) 0.3808(6) 0.0192(11) Uani 1 1 d . . .
H13 H 0.4336 0.5042 0.3140 0.023 Uiso 0.90 1 calc PR A 3
C14 C 0.2557(10) 0.5037(5) 0.4743(5) 0.0137(10) Uani 1 1 d . A .
C15 C 0.0746(11) 0.5908(5) 0.4867(5) 0.0162(11) Uani 1 1 d . . .
C16 C 0.0038(13) 0.6715(5) 0.4146(6) 0.0170(13) Uani 1 1 d . A .
H16 H 0.0745 0.6760 0.3428 0.020 Uiso 1 1 calc R . .
C17 C -0.1827(11) 0.7412(5) 0.4661(5) 0.0167(11) Uani 1 1 d . . .
C18 C -0.2332(11) 0.7039(5) 0.5713(5) 0.0152(11) Uani 1 1 d . A .
C19 C -0.4171(11) 0.7459(5) 0.6516(5) 0.0173(11) Uani 1 1 d . . .
H19 H -0.5196 0.8061 0.6314 0.021 Uiso 1 1 calc R A .
C20 C -0.4746(11) 0.7147(5) 0.7551(5) 0.0165(10) Uani 1 1 d . A .
H20 H -0.6127 0.7560 0.7925 0.020 Uiso 1 1 calc R . .
C21 C -0.6396(12) 0.6863(5) 0.9997(5) 0.0198(11) Uani 1 1 d . . .
H21A H -0.7194 0.6355 1.0494 0.024 Uiso 1 1 calc R A .
H21B H -0.7849 0.7056 0.9486 0.024 Uiso 1 1 calc R . .
C22 C -0.5145(11) 0.8013(5) 1.0756(6) 0.0218(12) Uani 1 1 d . A .
H22A H -0.3705 0.7824 1.1276 0.026 Uiso 1 1 calc R . .
H22B H -0.4343 0.8524 1.0264 0.026 Uiso 1 1 calc R . .
C23 C -0.7173(14) 0.8686(6) 1.1470(6) 0.0326(15) Uani 1 1 d . . .
H23A H -0.8485 0.8959 1.0960 0.049 Uiso 1 1 calc R A .
H23B H -0.6265 0.9372 1.2001 0.049 Uiso 1 1 calc R . .
H23C H -0.8078 0.8162 1.1911 0.049 Uiso 1 1 calc R . .
C24 C 0.4409(12) 0.1573(5) 0.9108(6) 0.0216(12) Uani 1 1 d . A .
H24A H 0.3965 0.1592 0.9913 0.026 Uiso 1 1 calc R . .
H24B H 0.6361 0.1734 0.9113 0.026 Uiso 1 1 calc R . .
C25 C 0.3640(13) 0.0314(5) 0.8403(6) 0.0272(13) Uani 1 1 d . . .
H25A H 0.4145 0.0280 0.7603 0.033 Uiso 1 1 calc R A .
H25B H 0.4670 -0.0260 0.8733 0.033 Uiso 1 1 calc R . .
C26 C 0.0716(14) -0.0056(6) 0.8380(8) 0.0397(18) Uani 1 1 d . A .
H26A H 0.0181 0.0010 0.9169 0.060 Uiso 1 1 calc R . .
H26B H 0.0377 -0.0881 0.7967 0.060 Uiso 1 1 calc R . .
H26C H -0.0310 0.0461 0.7987 0.060 Uiso 1 1 calc R . .
C27 C 0.7675(12) 0.3140(6) 0.3354(6) 0.0196(13) Uani 1 1 d . . .
H27A H 0.9099 0.2940 0.3875 0.023 Uiso 1 1 calc R A .
H27B H 0.8502 0.3650 0.2866 0.023 Uiso 1 1 calc R . .
C28 C 0.6394(12) 0.1993(5) 0.2583(6) 0.0241(12) Uani 1 1 d . A .
H28A H 0.5568 0.1481 0.3070 0.029 Uiso 1 1 calc R . .
H28B H 0.4971 0.2191 0.2061 0.029 Uiso 1 1 calc R . .
C29 C 0.8419(13) 0.1322(6) 0.1879(6) 0.0327(16) Uani 1 1 d . . .
H29A H 0.9448 0.1865 0.1496 0.049 Uiso 1 1 calc R A .
H29B H 0.7500 0.0680 0.1298 0.049 Uiso 1 1 calc R . .
H29C H 0.9623 0.0985 0.2385 0.049 Uiso 1 1 calc R . .
C30 C -0.3154(11) 0.8386(5) 0.4203(6) 0.0204(12) Uani 1 1 d . A .
H30A H -0.5108 0.8225 0.4188 0.025 Uiso 1 1 calc R . .
H30B H -0.2682 0.8356 0.3400 0.025 Uiso 1 1 calc R . .
C31 C -0.2398(12) 0.9639(5) 0.4896(6) 0.0263(13) Uani 1 1 d . . .
H31A H -0.3415 1.0210 0.4558 0.032 Uiso 1 1 calc R A .
H31B H -0.2918 0.9680 0.5694 0.032 Uiso 1 1 calc R . .
C32 C 0.0520(13) 1.0002(6) 0.4926(8) 0.0364(17) Uani 1 1 d . A .
H32A H 0.1507 0.9584 0.5439 0.055 Uiso 1 1 calc R . .
H32B H 0.0820 1.0860 0.5211 0.055 Uiso 1 1 calc R . .
H32C H 0.1137 0.9798 0.4149 0.055 Uiso 1 1 calc R . .
N1 N -0.1793(11) 0.5579(4) 0.7787(5) 0.0152(11) Uani 1 1 d . . .
H1 H -0.1012 0.5520 0.7135 0.018 Uiso 0.10 1 calc PR A .
N2 N 0.1870(9) 0.3803(4) 0.7528(4) 0.0160(9) Uani 1 1 d . A .
H2 H 0.1730 0.4171 0.6946 0.019 Uiso 0.90 1 calc PR . .
N3 N 0.2977(9) 0.4382(4) 0.5545(4) 0.0165(9) Uani 1 1 d . A .
H3A H 0.2182 0.4430 0.6193 0.020 Uiso 0.10 1 calc PR . .
N4 N -0.0717(9) 0.6149(4) 0.5810(4) 0.0140(9) Uani 1 1 d . A .
H4 H -0.0631 0.5784 0.6395 0.017 Uiso 0.90 1 calc PR . .
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'
Br Br -0.2901 2.4595 '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
N1 C1 C20 126.8(6) . . ?
N1 C1 C2 111.4(5) . . ?
C20 C1 C2 121.8(5) . . ?
C3 C2 C1 103.4(5) . . ?
C3 C2 C21 128.0(5) . . ?
C1 C2 C21 128.6(5) . . ?
C2 C3 C4 108.8(5) . . ?
C2 C3 Br1A 124.1(4) . . ?
C4 C3 Br1A 127.0(4) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
Br1A C3 H3 3.1 . . ?
N1 C4 C5 121.1(6) . . ?
N1 C4 C3 108.9(5) . . ?
C5 C4 C3 129.9(5) . . ?
N2 C5 C4 121.1(5) . . ?
N2 C5 C6 108.6(5) . . ?
C4 C5 C6 130.3(5) . . ?
C7 C6 C5 107.2(5) . . ?
C7 C6 Br1B 128.5(5) . . ?
C5 C6 Br1B 122.3(5) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
Br1B C6 H6 12.8 . . ?
C6 C7 C8 107.6(5) . . ?
C6 C7 C24 127.1(5) . . ?
C8 C7 C24 125.2(6) . . ?
N2 C8 C9 125.9(6) . . ?
N2 C8 C7 106.5(5) . . ?
C9 C8 C7 127.6(6) . . ?
C10 C9 C8 131.8(6) . . ?
C10 C9 H9 114.1 . . ?
C8 C9 H9 114.1 . . ?
C9 C10 C11 131.7(6) . . ?
C9 C10 H10 114.2 . . ?
C11 C10 H10 114.2 . . ?
N3 C11 C10 125.5(5) . . ?
N3 C11 C12 109.4(5) . . ?
C10 C11 C12 125.0(6) . . ?
C13 C12 C11 106.1(6) . . ?
C13 C12 C27 128.2(7) . . ?
C11 C12 C27 125.7(6) . . ?
C12 C13 C14 106.9(6) . . ?
C12 C13 Br1C 121.4(6) . . ?
C14 C13 Br1C 130.8(5) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
Br1C C13 H13 9.3 . . ?
N3 C14 C15 121.9(5) . . ?
N3 C14 C13 110.1(5) . . ?
C15 C14 C13 128.0(5) . . ?
N4 C15 C14 122.3(5) . . ?
N4 C15 C16 106.5(5) . . ?
C14 C15 C16 131.2(6) . . ?
C17 C16 C15 108.6(6) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
C16 C17 C18 107.2(5) . . ?
C16 C17 C30 126.9(6) . . ?
C18 C17 C30 125.9(5) . . ?
N4 C18 C19 124.4(5) . . ?
N4 C18 C17 107.4(5) . . ?
C19 C18 C17 128.1(5) . . ?
C20 C19 C18 131.1(5) . . ?
C20 C19 H19 114.4 . . ?
C18 C19 H19 114.4 . . ?
C19 C20 C1 131.4(5) . . ?
C19 C20 H20 114.3 . . ?
C1 C20 H20 114.3 . . ?
C2 C21 C22 113.6(5) . . ?
C2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 112.0(5) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 C25 115.1(5) . . ?
C7 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C7 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 113.4(6) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 C28 111.9(5) . . ?
C12 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C12 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.5(5) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 C31 114.5(5) . . ?
C17 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C17 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 113.2(6) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C4 107.5(6) . . ?
C1 N1 H1 126.3 . . ?
C4 N1 H1 126.3 . . ?
C5 N2 C8 110.1(5) . . ?
C5 N2 H2 125.0 . . ?
C8 N2 H2 125.0 . . ?
C14 N3 C11 107.4(5) . . ?
C14 N3 H3A 126.3 . . ?
C11 N3 H3A 126.3 . . ?
C18 N4 C15 110.3(5) . . ?
C18 N4 H4 124.8 . . ?
C15 N4 H4 124.8 . . ?
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
Br1A C3 1.850(5) . ?
Br1B C6 1.829(11) . ?
Br1C C13 1.858(9) . ?
C1 N1 1.341(9) . ?
C1 C20 1.410(8) . ?
C1 C2 1.472(8) . ?
C2 C3 1.380(8) . ?
C2 C21 1.473(8) . ?
C3 C4 1.437(8) . ?
C3 H3 0.9500 . ?
C4 N1 1.369(8) . ?
C4 C5 1.424(8) . ?
C5 N2 1.346(7) . ?
C5 C6 1.427(7) . ?
C6 C7 1.369(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.448(9) . ?
C7 C24 1.500(7) . ?
C8 N2 1.375(8) . ?
C8 C9 1.393(10) . ?
C9 C10 1.361(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.364(7) . ?
C11 C12 1.452(10) . ?
C12 C13 1.355(10) . ?
C12 C27 1.512(10) . ?
C13 C14 1.443(8) . ?
C13 H13 0.9500 . ?
C14 N3 1.341(7) . ?
C14 C15 1.391(8) . ?
C15 N4 1.367(8) . ?
C15 C16 1.429(8) . ?
C16 C17 1.368(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.427(8) . ?
C17 C30 1.514(7) . ?
C18 N4 1.367(7) . ?
C18 C19 1.406(8) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.527(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.542(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.506(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.536(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.511(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.530(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.501(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
